diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000..51c6385 Binary files /dev/null and b/.DS_Store differ diff --git a/0_Si_bulk/.DS_Store b/0_Si_bulk/.DS_Store new file mode 100644 index 0000000..c1362b2 Binary files /dev/null and b/0_Si_bulk/.DS_Store differ diff --git a/0_Si_bulk/0_cutoff/si.scf-manual.in b/0_Si_bulk/0_cutoff/Files/si.scf.in similarity index 74% rename from 0_Si_bulk/0_cutoff/si.scf-manual.in rename to 0_Si_bulk/0_cutoff/Files/si.scf.in index 5b00703..47d98cb 100644 --- a/0_Si_bulk/0_cutoff/si.scf-manual.in +++ b/0_Si_bulk/0_cutoff/Files/si.scf.in @@ -1,25 +1,24 @@ &CONTROL calculation = "scf", !Type of calculation to be run prefix = "Si", !Prefix that will mark the temporary datafiles. - !KEEP THE SAME FOR CALCULATION ON THE SAME MATERIAL - pseudo_dir = "../../Pseudo", !Directory where psuedopotential files are located + !KEEP THE SAME FOR ALL CALCULATIONS ON THE SAME MATERIAL + pseudo_dir = "../../Pseudo", !Directory where pseudopotential files are located outdir = "./tmp", !Directory where temporary files are stored for further post-processing restart_mode = "from_scratch" verbosity = "high", !Amount of details to be printed in the output tprnfor = .true. !If .true. calculate forces on atoms wf_collect=.true. !Collect all temporary files (strongly advise to use this expecally for parallel runs) - !Only downside, it will consume some time to collect and write the data (not relevant for this tutorial) / &SYSTEM ibrav = 2, !Number that specifies the Bravais lattice 2=FCC - celldm(1) = 10.21, !Specify the side lenght of the FCC lattice in [bohr] + celldm(1) = 10.21, !Specify the side length of the FCC lattice in [bohr] !Look at the documentation for the meaning of celldim(1/2/3) for all lattices nat = 2, !Total number of atoms in the unit cell !The number of lines under the NAMELIST 'ATOMIC_POSITIONS' must be the same as 'nat' ntyp = 1, !The number of types of atoms (pseudopotentials loaded) !The number of lines under the NAMELIST 'ATOMIC_SPECIES' must be the same as 'ntyp' - ecutwfc = 5, !The kinetict cutoff on the wave functions in [Ry] - nbnd = 5 !The number of Kohn-Sham states to be calculated + ecutwfc = 5, !The kinetic energy cutoff on the wave functions in [Ry] + nbnd = 6 !The number of Kohn-Sham states to be calculated (here 4 occupied, 1 empty) / &ELECTRONS conv_thr = 1.D-8, !Convergency threshold for self-consistency @@ -27,7 +26,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/0_cutoff/README.md b/0_Si_bulk/0_cutoff/README.md index d78774b..6bcf183 100644 --- a/0_Si_bulk/0_cutoff/README.md +++ b/0_Si_bulk/0_cutoff/README.md @@ -1,38 +1,103 @@ -# Convergency on the kinetic cutoff -QE expands the wavefunctions on a plane wave(PW) basis set. -As with any set, an infinite number of function is required to perfectly represent the original function. -We need to limit the number of PW to the smallest number that represent our system accurately -Look at the file Docs/DFT1.pdf page 16-18 - 1. Run the calculation using the provided input file: - ``` - pw.x < si.scf-manual.in > si.scf-manual.out - or to use multiple processors (parallel run) (require parallel version to be compiled) - mpirun -np 2 pw.x < si.scf-manual.in > si.scf-manual.out - ``` - 2. Look at the information presented on the output file ('Docs/OUTPUT_PW' run with verbosity = 'high') - - An header containing information of the version of espresso used +# Convergence on the kinetic energy cutoff +QE expands the wavefunctions on a plane wave (PW) basis set. +As with any basis set, an infinite number of functions is required to perfectly represent the original function. +We need to limit the number of PW to the smallest number that represents our system accurately. + + 1. Look at the provided input file for bulk silicon and visualize it with `Xcrysden`. A brief explanation of variables is given in the file. Complete details are given on the [QE website](https://www.quantum-espresso.org/Doc/INPUT_PW.html). + ``` + % cat si.scf.in + % xcrysden --pwi si.scf.in + ``` + Now run the calculation, redirecting the output to a file: + ``` + % pw.x < si.scf.in > si.scf.out + ``` + or to use multiple processors, if quantum-espresso has been compiled in parallel + ``` + % mpirun -np 2 pw.x < si.scf.in > si.scf.out + ``` + 2. Look at the information presented on the output file + - A header containing information of the version of espresso used - A recap on the information of the system - A list of matrix representation of the symmetries of the system + the character table of the symmetries - - The list of the point in k-space used + - The list of the points in k-space used - The information on each self-consistent iteration - The eigenvalues and occupations for the requested Kohn-Sham states at every k-point - The total energy marked by a ! ( as a sum of different contributions) - The forces acting on the atoms (should be 0 for a system at the equilibrium) - - Information on the time for each subroutine (Usefule for big calculation) - 3. Repeat step 1 and change each time the value of ecutwfc from 5 up to 30 and the name of the output as to not override them + - Information on the total time and time for each subroutine. Note that QE often uses Rydberg and bohr atomic units: 1 Ry = 13.6057eV, 1 bohr = 0.529177 Angstrom. + 3. Repeat step 1 and change each time the value of `ecutwfc` from 5 up to 30 Ry and the name of the output (so as to not overwrite them) + ``` + % pw.x < si.scf.in > si.scf.out_5Ry + ``` + Modify (edit) the `si.scf.in` file and change `ecutwfc = 5` to `ecutwfc = 10` + ``` + % pw.x < si.scf.in > si.scf.out_10Ry + ``` + You can also make this change directly to the original input file using the `sed` command: + ``` + % sed -e 's/ecutwfc = 5/ecutwfc = 10/' si.scf.in > si.scf.in_10Ry + % grep 'ecutwfc' si.scf.in_10Ry + ecutwfc = 10, + % pw.x < si.scf.in_10Ry > si.scf.out_10Ry + ``` + Repeat for 15,20,25 and 30 Ry. + ``` + [...] + % pw.x < si.scf.in > si.scf.out_30Ry + ``` + 4. Use grep to print out the total energies from all files in one command using the wildcard * + ``` + % grep -e '!' *out*Ry + si.scf.out_10Ry:! total energy = -15.77444885 Ry + [...] ``` - pw.x < si.scf-manual.in > si.scf-manual.out_5 - change ecutwfc 5 -> 10 - pw.x < si.scf-manual.in > si.scf-manual.out_10 - ... - change ecutwfc 25 -> 30 - pw.x < si.scf-manual.in > si.scf-manual.out_30 - 4. Use grep to collect the total energies from all files in one command + Copy and paste the cutoff energies and total energies into a 2 column file (Ecut,Etot) called 'Etot_vs_Ecut.dat' and plot it to see if you have reached convergence. + ``` + gnuplot> plot "Etot_vs_Ecut.dat" w l + ``` + To the eye, the total energy looks well converged at 30 Ry. This is misleading however, as it simply depends on the energy range of your plot - see the logscale plot on the right. The correct threshold to use depends on what quantity (observable) you want to compute: a bond length, a lattice parameter, an energy gap, a binding energy, an STM image, a vibrational frequency...and to what precision you want! + + Here are some rough guidelines on convergence (not for production/publication!): + * Total energy: 1 mRy/atom = 13.6 meV/atom (0.1 mRy/atom is better) + * Bond length: 0.002 Å + * Cell parameters: 0.01 Å + * Energy differences: 0.37 mRy/atom = 5 meV/atom (0.1 mRy/atom is better) + * Forces: 10 meV/Å + + _NB: you must ALWAYS perform convergence tests yourself for your system!!_ + + + ![Total energy vs kinetic energy cutoff](Ref/Etot_vs_Ecut.png?raw=true "Total energy vs kinetic energy cutoff") + + If the plot doesn't look right, make sure you have used the right cutoff in the appropriate input and output files: + ``` + % grep 'kinetic-energy cutoff' si.scf.out_25Ry + kinetic-energy cutoff = 25.0000 Ry + % grep 'ecutwfc' si.scf.in_25Ry + ecutwfc = 25, + ``` + + 6. Use grep on each file to extract the eigenvalues of the highest occupied and lowest unoccupied bands, and compute the band gap using the 'bc -l' program ``` - grep -e "!" * + % grep -e 'highest' *out*Ry + si.scf.out_5Ry: highest occupied, lowest unoccupied level (ev): 6.0229 7.5083 + % bc -l + bc 1.06 + Copyright 1991-1994, 1997, 1998, 2000 Free Software Foundation, Inc. + This is free software with ABSOLUTELY NO WARRANTY. + For details type `warranty'. + 7.5083-6.0229 + 1.4854 + quit ``` - 5. Save the cutoff energies and total energies in a 2 column file and plot it to see if you have reached convergence - 6. The script 'run_ecut' will do automatically everything from step 3 to 5 (explained using comments inside the script) + Save the energies in a 4 column file (Ecut, VBM, CBM, gap) called 'Gap_vs_Ecut.dat' and plot them versus the cutoff. How does the convergence compare with the value expected from the total energy run? + ![Eigenvalues and gap vs kinetic energy cutoff](Ref/Gap_vs_Ecut.png?raw=true "Gap vs kinetic energy cutoff") + 7. ADVANCED USERS: The shell scripts 'run_ecut' and 'run_plots' in the 'Script' directory will do everything automatically from step 3 to 5 (explained using comments inside the script). You may first have to modify the ENVIRONMENT_VARIABLES file in the root directory. The scripts must be run from the main 0_cutoff directory (or copied there). Hit 'q' to cycle through plot windows as they appear. Inspect the PDFs or PNGs that are created. ``` - ./run_ecut + ./Script/run_ecut + ./Script/run_plots ``` + NB: Do not use the scripts for your own projects unless you understand well how they work! + +### When you have completed this tutorial, you can move on to [1_kpoints: Convergence with k-points](../1_kpoints) diff --git a/0_Si_bulk/0_cutoff/Ref/E_vs_ecut.pdf b/0_Si_bulk/0_cutoff/Ref/E_vs_ecut.pdf deleted file mode 100644 index b86c8a0..0000000 Binary files a/0_Si_bulk/0_cutoff/Ref/E_vs_ecut.pdf and /dev/null differ diff --git a/0_Si_bulk/0_cutoff/Ref/E_vs_ecut.dat b/0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.dat similarity index 58% rename from 0_Si_bulk/0_cutoff/Ref/E_vs_ecut.dat rename to 0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.dat index bdea6d1..a061500 100644 --- a/0_Si_bulk/0_cutoff/Ref/E_vs_ecut.dat +++ b/0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.dat @@ -1,7 +1,7 @@ # ecut(Ry) Energy(Ry) 5 -15.60596061 -10 -15.77444902 -15 -15.83462803 +10 -15.77444885 +15 -15.83462812 20 -15.84756981 25 -15.85122085 -30 -15.85219549 +30 -15.85219551 diff --git a/0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.pdf b/0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.pdf new file mode 100644 index 0000000..c281c4b Binary files /dev/null and b/0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.pdf differ diff --git a/0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.png b/0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.png new file mode 100644 index 0000000..4bc9a01 Binary files /dev/null and b/0_Si_bulk/0_cutoff/Ref/Etot_vs_Ecut.png differ diff --git a/0_Si_bulk/0_cutoff/Ref/Gap_vs_Ecut.dat b/0_Si_bulk/0_cutoff/Ref/Gap_vs_Ecut.dat new file mode 100644 index 0000000..05aaf60 --- /dev/null +++ b/0_Si_bulk/0_cutoff/Ref/Gap_vs_Ecut.dat @@ -0,0 +1,7 @@ +#Ecut VBM CBM Gap +5 6.0229 7.5083 1.4854 +10 5.9615 7.1803 1.2188 +15 5.9315 7.0729 1.1414 +20 5.9210 7.0430 1.122 +25 5.9101 7.0316 1.1215 +30 5.9063 7.0268 1.1205 diff --git a/0_Si_bulk/0_cutoff/Ref/Gap_vs_Ecut.png b/0_Si_bulk/0_cutoff/Ref/Gap_vs_Ecut.png new file mode 100644 index 0000000..4d6e0a4 Binary files /dev/null and b/0_Si_bulk/0_cutoff/Ref/Gap_vs_Ecut.png differ diff --git a/0_Si_bulk/0_cutoff/Ref/Gap_vs_ecut.pdf b/0_Si_bulk/0_cutoff/Ref/Gap_vs_ecut.pdf new file mode 100644 index 0000000..0658db5 Binary files /dev/null and b/0_Si_bulk/0_cutoff/Ref/Gap_vs_ecut.pdf differ diff --git a/0_Si_bulk/0_cutoff/run_ecut b/0_Si_bulk/0_cutoff/Script/run_ecut similarity index 78% rename from 0_Si_bulk/0_cutoff/run_ecut rename to 0_Si_bulk/0_cutoff/Script/run_ecut index fef38b5..d1a19d6 100755 --- a/0_Si_bulk/0_cutoff/run_ecut +++ b/0_Si_bulk/0_cutoff/Script/run_ecut @@ -9,20 +9,24 @@ echo "TMP_DIR:" $TMP_DIR echo "Parallel command:" $RUN_COMMAND echo "Started at: " `date` -SAVE=E_vs_ecut.dat #NAME=something assign a variable of name NAME and value something (can be a string ora number) +# Prepare the files to be plotted +SAVE=Etot_vs_Ecut-script.dat #NAME=something assign a variable of name NAME and value something (can be a string ora number) #!!!!!! There must be no spaces when assigning variable #Use "... ..." for a string with spaces -GAP=Gap_vs_ecut.dat -echo -e "# ecut(Ry)\tEnergy(Ry)" > $SAVE # COMMAND > NAME write the stdout of the command COMMAND into the file NAME +echo -e "# Ecut(Ry)\tEnergy(Ry)" > $SAVE # COMMAND > NAME write the stdout of the command COMMAND into the file NAME #Create the file if it does not exist #Overwrite the file it exist #Use >> to append at the end of the file +GAP=Gap_vs_Ecut-script.dat +echo -e "# Ecut(Ry)\tVBM\tCBM\tGap (eV)" > $GAP + +# Loop over cutoff energies for ecut in 5 10 15 20 25 30; do #for NAME in LIST; do ... done #cicle the variable NAME in a list of elements IN=si_script.scf.in -OUT=si.scf.out_ecut$ecut +OUT=si_script.scf.out_Ecut$ecut #<> $SAVE BANDS=`cat $OUT | grep highest | awk '{print $7,$8,$8-$7}'` echo -e "$ecut\t\t$BANDS" >> $GAP -done +done # end of main loop over cutoff energy echo "Run completed at: " `date` - -#Print a gnuplot script to plot the 2 column files -cat > plot.gnu < plot-energy-script.gnu < plot-gap-script.gnu < si.scf-manual.out_10.00 - ... - change celldim(1) to 10.35 - pw.x < si.scf-manual.in > si.scf-manual.out_10.35 - ``` - 2. Use grep to collect the total energies from all files in one command - ``` - grep -e "!" * - ``` - 3. Save the lattice parameters and total energies in a 2 column file and plot it - 4. Load the gnuplot script DoFit.gnu to fit the obtained data with the Murnaghan state equation - 5. Use the quantum-ESPRESSO tool ev.x to fit with the Murnaghan (=Birch1) or Birch-Murnaghan (Birch2) EOS - 6. Look at the script 'run_alat' which will do all the steps automatically diff --git a/0_Si_bulk/2_kpoints/si.scf.in_2x2x2 b/0_Si_bulk/1_kpoints/Files/si.scf.in_2x2x2 similarity index 95% rename from 0_Si_bulk/2_kpoints/si.scf.in_2x2x2 rename to 0_Si_bulk/1_kpoints/Files/si.scf.in_2x2x2 index 313485d..def4bef 100644 --- a/0_Si_bulk/2_kpoints/si.scf.in_2x2x2 +++ b/0_Si_bulk/1_kpoints/Files/si.scf.in_2x2x2 @@ -4,6 +4,7 @@ pseudo_dir = "../../Pseudo", outdir = "./tmp", restart_mode = "from_scratch" + verbosity = "high" tprnfor = .true. wf_collect=.true. / diff --git a/0_Si_bulk/1_kpoints/README.md b/0_Si_bulk/1_kpoints/README.md new file mode 100644 index 0000000..5f7243f --- /dev/null +++ b/0_Si_bulk/1_kpoints/README.md @@ -0,0 +1,50 @@ +# K-point convergence +A second parameter that must be converged is the number of k-points that are used to perform integrals over the Brillouin zone. A list of k-points can be specified manually or generated automatically via the 'automatic' keyword. For the latter, QE uses a regular Monkhorst-Pack grid defined by a set of three integer folding parameters and three offsets. The density of points needed is inversely proportional to the size of the unit cell, and should be converged with respect to the total energy. In contrast to the kinetic energy, however, the convergence with k is not necessarily monotonous. + + 1. In the provided input files we have used alat=10.21 a.u. and ecutwfc=20 as determined from the previous step. + You can first quickly check how they differ by using the unix 'diff' command: + ``` + % diff si.scf.in_2x2x2 si.scf.in_4x4x4 + 29c29 + < 2 2 2 1 1 1 + --- + > 4 4 4 1 1 1 + ``` + Run the self-consistent calculations for increasing k-point mesh density via the folding parameter NxNxN: + ``` + % pw.x < si.scf.in_2x2x2 > si.scf.out_2x2x2 + [...] + % pw.x < si.scf.in_10x10x10 > si.scf.out_10x10x10 + ``` + 2. Use grep to collect the total energies and total number of k-points (nkpt) from all files in one command + ``` + % grep -e '!' -e "number of k points" si.scf.out_* + si.scf.out_10x10x10: number of k points= 110 + si.scf.out_10x10x10:! total energy = -15.84773062 Ry + [...] + ``` + 3. Save the results in a 3 column file (N,nkpt,Etot) called 'Etot_vs_kgrid.dat' and plot them: + ``` + gnuplot> plot "Etot_vs_alat.dat" u 1:3 w lp + ``` + ![k-point convergence](Ref/Etot_vs_kpoints.png?raw=true "k-point convergence") + 4. Use grep to extract the eigenvalues around the gap: + ``` + % grep -e 'highest' si.scf.out_* + si.scf.out_10x10x10: highest occupied, lowest unoccupied level (ev): 6.1581 6.8275 + [...] + ``` + Write the data in a 3 column file (N,VBM,CBM) called 'Gap_vs_kgrid.dat' and plot the gap with gnuplot + ``` + gnuplot> plot "Gap_vs_kgrid.dat" u 1:($3-$2) w lp + ``` + ![k-point convergence of gap](Ref/Gap_vs_kgrid.png? "k-point convergence of gap") + Unlike the total energy, the gap does not converge well with k-points! Why is this, and is it a problem? + + 5. ADVANCED: Previously we have specified an offset "N N N 1 1 1" in the k-point list. This causes the k-grid to be shifted away from the origin, i.e., it does not contain the gamma point. You could instead use no offset "N N N 0 0 0", however it often turns out to be less efficient. Demonstrate that this is the case for bulk silicon by repeating the above calculations and removing the offset each time. + ![k-point convergence and offset](Ref/Etot_vs_kgrid-mRy.png?raw=true "effect of offset") + 6. ADVANCED: Investigate the effect of using odd folding parameters (e.g. 3 3 3 1 1 1 and 3 3 3 0 0 0). Is it more or less efficient than before? Why? + 7. ADVANCED: Use the 'run_kpoints' and 'run_plots' scripts in the 'Scripts' directory to run 1-3 and 5 automatically. + Do not use the scripts for your own projects unless you understand well how they work! + +### When you have completed this tutorial, you can move on to [2_alat: Computing the lattice parameter](../2_alat) diff --git a/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid-mRy.png b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid-mRy.png new file mode 100644 index 0000000..26d7625 Binary files /dev/null and b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid-mRy.png differ diff --git a/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat.png b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat.png new file mode 100644 index 0000000..7038ea5 Binary files /dev/null and b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat.png differ diff --git a/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat_offset0 b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat_offset0 new file mode 100644 index 0000000..ae6a826 --- /dev/null +++ b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat_offset0 @@ -0,0 +1,6 @@ +# N(NxNxN 000 grid) energy(Ry) +2 -15.65563526 +4 -15.83357810 +6 -15.84596030 +8 -15.84742765 +12 -15.84773142 diff --git a/0_Si_bulk/2_kpoints/Ref/E_vs_grid.dat b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat_offset1 similarity index 72% rename from 0_Si_bulk/2_kpoints/Ref/E_vs_grid.dat rename to 0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat_offset1 index 2190487..9b66e77 100644 --- a/0_Si_bulk/2_kpoints/Ref/E_vs_grid.dat +++ b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.dat_offset1 @@ -1,4 +1,4 @@ -# N(NxNxN grid) energy(Ry) +# N(NxNxN 111 grid) energy(Ry) 2 -15.83545009 4 -15.84756981 6 -15.84772119 diff --git a/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.pdf b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.pdf new file mode 100644 index 0000000..c37a39b Binary files /dev/null and b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kgrid.pdf differ diff --git a/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.dat b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.dat new file mode 100644 index 0000000..d85078f --- /dev/null +++ b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.dat @@ -0,0 +1,6 @@ +#N nkpt Etot(Ry) +2 2 -15.83545009 +4 10 -15.84756981 +6 28 -15.84772119 +8 60 -15.84773659 +10 110 -15.84773062 diff --git a/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.pdf b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.pdf new file mode 100644 index 0000000..b30ba81 Binary files /dev/null and b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.pdf differ diff --git a/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.png b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.png new file mode 100644 index 0000000..fe0766e Binary files /dev/null and b/0_Si_bulk/1_kpoints/Ref/Etot_vs_kpoints.png differ diff --git a/0_Si_bulk/1_kpoints/Ref/Gap_vs_kgrid.png b/0_Si_bulk/1_kpoints/Ref/Gap_vs_kgrid.png new file mode 100644 index 0000000..d0c8d98 Binary files /dev/null and b/0_Si_bulk/1_kpoints/Ref/Gap_vs_kgrid.png differ diff --git a/0_Si_bulk/2_kpoints/run_kpoints b/0_Si_bulk/1_kpoints/Scripts/run_kpoints similarity index 66% rename from 0_Si_bulk/2_kpoints/run_kpoints rename to 0_Si_bulk/1_kpoints/Scripts/run_kpoints index 47b54ff..2e1ca2f 100755 --- a/0_Si_bulk/2_kpoints/run_kpoints +++ b/0_Si_bulk/1_kpoints/Scripts/run_kpoints @@ -7,13 +7,20 @@ echo "TMP_DIR:" $TMP_DIR echo "Parallel command:" $RUN_COMMAND echo "Started at: " `date` -SAVE=E_vs_grid.dat -echo -e "# N(NxNxN grid) energy(Ry)" > $SAVE +SAVE=Etot_vs_kgrid-script.dat +SAVE0="${SAVE}0" +SAVE1="${SAVE}1" +echo -e "# N(NxNxN 000 grid) NKTOT energy(Ry)" > $SAVE0 +echo -e "# N(NxNxN 111 grid) NKTOT energy(Ry)" > $SAVE1 -for grid in 2 4 6 8 12; do +for offset in 1 0; do +for grid in 2 4 6 8 10; do + +klist="$grid $grid $grid $offset $offset $offset" +echo $klist IN=si_script.scf.in -OUT=si_script.scf.out_grid$grid +OUT=si_script.scf.out_k${grid}_${offset} # self-consistent calculation cat > $IN << EOF @@ -44,7 +51,7 @@ ATOMIC_POSITIONS Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} -$grid $grid $grid 1 1 1 +$klist EOF echo -e "\tStart: " `date` @@ -55,31 +62,15 @@ echo -e "\tEnd: " `date` ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` -echo -e "$grid\t\t$ENERGY" >> $SAVE +KPOINTS=`cat $OUT | grep 'number of k points' | tr -dc '0-9,-.'` + +echo -e "$grid\t\t$KPOINTS\t\t$ENERGY" >> $SAVE${offset} done +done echo "Run completed at: " `date` - -cat > plot.gnu < plot-script.gnu < e . +# Richiede il file "Etot_vs_alat.dat", contenente e . # Genera il file "grafico.ps", un PostScript di 3 pagine. # @@ -9,15 +9,15 @@ #set out 'grafico.ps' set term pdfcairo enhanced set out "grafico.pdf" -set xlabel 'Volume per atomo (au**3)' -set ylabel 'Energia per atomo (Ry)' +set xlabel 'Volume per atom (au**3)' +set ylabel 'Energy per atom (Ry)' # Fit con una parabola: f(x) = a*x*x + b*x + c -fit f(x) 'E_vs_cell.dat' u ($1**3/8):($2/2) via a, b, c +fit f(x) 'Etot_vs_alat.dat' u ($1**3/8):($2/2) via a, b, c set title 'Fit parabolico' plot \ - 'E_vs_cell.dat' u ($1**3/8):($2/2) t "Valori calcolati", \ + 'Etot_vs_alat.dat' u ($1**3/8):($2/2) t "Valori calcolati", \ f(x) t "Fit parabolico" # Dal fit parabolico estrai volume, energia e modulo di bulk al minimo: @@ -37,29 +37,31 @@ m(v) = e0 + b0*v/b0p * ( (v0/v)**b0p / (b0p-1) + 1 ) - b0*v0/(b0p-1) # Come interpola l'equazione di Murnaghan, con i parametri calcolati sopra? set title 'Fit parabolico vs Murnaghan, con parametri dal fit parabolico' #plot \ -# 'E_vs_cell.dat' u ($1**3/8):($2/2) t "Valori calcolati", \ +# 'Etot_vs_alat.dat' u ($1**3/8):($2/2) t "Valori calcolati", \ # f(x) t "Fit parabolico", # m(x) lw 2 t "Murnaghan (parametri dal fit parabolico)" # Finalmente, il fit con l'equazione di Murnaghan: -fit m(x) 'E_vs_cell.dat' u ($1**3/8):($2/2) via e0, b0, v0, b0p -set title 'Fit parabolico vs Murnaghan, con parametri da Murnaghan' +fit m(x) 'Etot_vs_alat.dat' u ($1**3/8):($2/2) via e0, b0, v0, b0p +#set title 'Fit parabolico vs Murnaghan, con parametri da Murnaghan' +# f2(x) t "Parabolic fit using Murnaghan parameters", \ +#set title 'Parabolic vs Murnaghan fit, using parameters from the fit to the Murnaghan EOS' +set title 'Parabolic fit vs Murnaghan EOS fit' plot \ - 'E_vs_cell.dat' u ($1**3/8):($2/2) t "Valori calcolati", \ - f(x) t "Fit parabolico", \ - f2(x) t "Fit parabolico (parametri da Murnaghan)", \ - m(x) lw 2 t "Murnaghan" + 'Etot_vs_alat.dat' u ($1**3/8):($2/2) lc "black" t "Calculated data", \ + f(x) w l dt 2 lc "red" t "Parabolic fit to data", \ + m(x) w l lw 2 lt 1 lc "blue" t "Murnaghan fit" b0GPa=b0*(147e11/1e9) b0Mbar=b0GPa/100 print "";print "";print "";print "";print "";print "";print "";print ""; print "********************************************************************************" -print "* Energia al minimo = ",e0," Ry" -print "* Volume al minimo = ",v0," au^3/atomo" -print "* Costante reticolare = ",((v0*8)**(1./3.))," au" -print "* = ",((v0*8)**(1./3.))*0.529," Angstroms" -print "* Modulo di bulk = ",b0," au" +print "* Energy at minimum = ",e0," Ry" +print "* Volume at minimum = ",v0," au^3/atom" +print "* Lattice constant = ",((v0*8)**(1./3.))," au" +print "* = ",((v0*8)**(1./3.))*0.529," Angstrom" +print "* Bulk modulus = ",b0," au" print "* = ",b0GPa," GPa" print "* = ",b0Mbar," Mbar" print "********************************************************************************" diff --git a/0_Si_bulk/1_alat/si.scf-manual.in b/0_Si_bulk/2_alat/Files/si.scf.in similarity index 90% rename from 0_Si_bulk/1_alat/si.scf-manual.in rename to 0_Si_bulk/2_alat/Files/si.scf.in index cbd8b0e..86015c7 100644 --- a/0_Si_bulk/1_alat/si.scf-manual.in +++ b/0_Si_bulk/2_alat/Files/si.scf.in @@ -4,6 +4,7 @@ pseudo_dir = "../../Pseudo", outdir = "./tmp", restart_mode = "from_scratch" + verbosity = "high" tprnfor = .true. wf_collect=.true. / @@ -21,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/2_alat/README.md b/0_Si_bulk/2_alat/README.md new file mode 100644 index 0000000..36b6661 --- /dev/null +++ b/0_Si_bulk/2_alat/README.md @@ -0,0 +1,60 @@ +# Theoretical lattice parameter +The lattice parameter of our theoretical system is usually not the same as the experimental one. +We can use the experimental value as an initial guess (or atomic bond lengths if the experiment is not available). +We then need to minimize the total energy with respect to a range of lattice parameters. + 1. Run the self-consistent calculation while varying the lattice parameter celldm(1) (=alat) from 10.00 to 10.35 bohr in steps of 0.05. Use your favourite editor to change `celldm(1) = 10.26,` to `celldm(1) = 10.00,` and run: + ``` + % pw.x < si.scf.in > si.scf.out_alat10.00 + [...] + % pw.x < si.scf.in > si.scf.out_alat10.35 + ``` + You could instead use `sed` directly as before + ``` + % sed -e 's/celldm(1) = 10.26,/celldm(1) = 10.00,/' si.scf.in > si.scf.in_alat10.00 + % grep celldm si.scf.in_alat10.00 + % pw.x < si.scf.in_alat10.00 > si.scf.out_alat10.00 + ``` + 2. Use grep to collect the total energies from all files in one command + ``` + % grep -e '!' *out*alat* + si.scf.out_alat10.00:! total energy = -15.84397990 Ry + [...] + ``` + 3. Save the lattice parameters and total energies in a 2 column file (alat,Etot) called 'Etot_vs_alat.dat' and plot it to estimate the lattice parameter corresponding to the minimum energy. + ``` + gnuplot> plot "Etot_vs_alat.dat" w lp + ``` + 4. In principle you could use a finer grid to find a precise value of alat, but this may not yield the right value for various reasons. It is better to determine alat by fitting to an equation of state such as the third-order Birch-Murnaghan equation: + ![Third-order Birch–Murnaghan isothermal equation of state](Ref/birch.png?raw=true "Birch-Murnaghan EOS") + You can use the quantum-ESPRESSO tool `ev.x` to fit with this EOS by selecting "birch2": + ``` + % ev.x + Lattice parameter or Volume are in (au, Ang) > au + Enter type of bravais lattice (fcc, bcc, sc, noncubic) > fcc + Enter type of equation of state : + 1=birch1, 2=birch2, 3=keane, 4=murnaghan > 2 + Input file > Etot_vs_alat.dat + Output file > Etot_vs_alat-birch2.dat + % cat Etot_vs_alat-birch2.dat + # equation of state: birch 3rd order. chisq = 0.3538D-09 + # a0 = 10.2108 a.u., k0 = 948 kbar, dk0 = 5.53 d2k0 = -0.036 emin = -15.84756 + # a0 = 5.40333 Ang, k0 = 94.9 GPa, V0 = 266.15 (a.u.)^3, V0 = 39.44 A^3 + [...] + ``` + which shows the correct alat is 10.211 bohr. To obtain a reasonable value of the lattice constant, you should compute Etot over a range of about 5-10% above and below the minimum. + 5. Alternatively you can use the 'DoFit.gnu' gnuplot script to do the curve fitting and plot the resulting fits. It works only for FCC lattice and expects to read a file called 'Etot_vs_alat.dat'. The result of the fitting procedure is displayed on-screen (Lattice constant = 10.211 au) and the curves are plotted in the file 'murnaghan_fit.pdf' + ``` + % gnuplot DoFit.gnu + ``` + ![Murnaghan and parabolic fits](Ref/murnagan_fit.png?raw=true "Murnaghan fits") + In contrast to a simple parabolic fit, the Murnaghan EOS fits perfectly to the computed data. + 6. ADVANCED: Use the scripts 'run_alat' and 'run_plots' in the 'Scripts' folder which will do steps 1-3 automatically. + ``` + % ./Scripts/run_alat + % ./Scripts/run_plots + ``` + Note that the file generated in this way is called 'Etot_vs_alat-script.dat'. + Do not use the scripts for your own projects unless you understand well how they work! + 7. ADVANCED: An alternative method to find the lattice parameters is to use the 'vc-relax' option within quantum-ESPRESSO. By reading the [INPUT_PW documentation](https://www.quantum-espresso.org/Doc/INPUT_PW.html), modify the 'si.scf.in' file for a vc-relax run, and compare the result you get for alat with the above methods. + +### When you have completed this tutorial, you can move on to [2_charge: Computing the charge density](../3_charge) diff --git a/0_Si_bulk/1_alat/Ref/E_vs_cell.dat b/0_Si_bulk/2_alat/Ref/Etot_vs_alat.dat similarity index 100% rename from 0_Si_bulk/1_alat/Ref/E_vs_cell.dat rename to 0_Si_bulk/2_alat/Ref/Etot_vs_alat.dat diff --git a/0_Si_bulk/1_alat/Ref/E_vs_cell.pdf b/0_Si_bulk/2_alat/Ref/Etot_vs_alat.pdf similarity index 100% rename from 0_Si_bulk/1_alat/Ref/E_vs_cell.pdf rename to 0_Si_bulk/2_alat/Ref/Etot_vs_alat.pdf diff --git a/0_Si_bulk/2_alat/Ref/birch.png b/0_Si_bulk/2_alat/Ref/birch.png new file mode 100644 index 0000000..e1634d6 Binary files /dev/null and b/0_Si_bulk/2_alat/Ref/birch.png differ diff --git a/0_Si_bulk/2_alat/Ref/murnagan_fit.png b/0_Si_bulk/2_alat/Ref/murnagan_fit.png new file mode 100644 index 0000000..d806544 Binary files /dev/null and b/0_Si_bulk/2_alat/Ref/murnagan_fit.png differ diff --git a/0_Si_bulk/1_alat/Ref/grafico.pdf b/0_Si_bulk/2_alat/Ref/murnaghan_parabolic_fits.pdf similarity index 100% rename from 0_Si_bulk/1_alat/Ref/grafico.pdf rename to 0_Si_bulk/2_alat/Ref/murnaghan_parabolic_fits.pdf diff --git a/0_Si_bulk/1_alat/run_alat b/0_Si_bulk/2_alat/Script/run_alat similarity index 79% rename from 0_Si_bulk/1_alat/run_alat rename to 0_Si_bulk/2_alat/Script/run_alat index 38f339c..9901d29 100755 --- a/0_Si_bulk/1_alat/run_alat +++ b/0_Si_bulk/2_alat/Script/run_alat @@ -7,7 +7,7 @@ echo "TMP_DIR:" $TMP_DIR echo "Parallel command:" $RUN_COMMAND echo "Started at: " `date` -SAVE=E_vs_cell.dat +SAVE=Etot_vs_alat-script.dat echo -e "# alat(bohr) energy(Ry)" > $SAVE for alat in 10.00 10.05 10.10 10.15 10.20 10.25 10.30 10.35; do @@ -60,29 +60,4 @@ echo -e "$alat\t\t$ENERGY" >> $SAVE done echo "Run completed at: " `date` - -cat > plot.gnu < plot-script.gnu < si.scf.out + % pw.x < si.scf.in > si.scf.out ``` - 2. Run the post processing calculation pp.x using the provided input 'charge.in' + 2. Inspect the provided input file `charge1D.in`. The file is divided into a `&inputpp` namelist, that controls the quantity to be computed via the variable `plot_num`, and a `&plot` namelist that controls the format of the output datafile. + ``` + &inputpp + prefix="Si" + outdir="./tmp" + filplot="charge.dat" + plot_num=0 + / + &plot + iflag=1 + output_format=0 + fileout="charge_plot1D.dat" + x0(1)=0.00, x0(2)=0.00, x0(3)=0.00 + e1(1)=0.25, e1(2)=0.25, e1(3)=0.25 + nx=1001 + / + ``` + In this case we set `plot_num=0` that corresponds to the electronic (pseudo)-charge density, and ask to plot it along a line between the two silicon atoms in the unit cell (x0=origin;e1=vector;alat units;nx=number of points). + + Now run the post processing code `pp.x` using the provided input 'charge1D.in'. + It reads the ground state charge density of the system from the file 'tmp/Si.save/charge-density.dat' generated by the previous run. ``` - pp.x < charge.in > charge.out + % pp.x < charge1D.in > charge1D.out ``` - A desription for the input files can be found on [Link](http://web.mit.edu/espresso_v6.1/i386_linux26/qe-6.1/Doc/INPUT_PP.html) or by opening the file PP/Docs/INPUT_PP.html in QE's source folder - 3. Open the output file 'charge.xsf' using XCrySDen + As well as the (trivial) `charge1D.out` file, it creates a datafile `charge_plot1D.dat` that we can plot with e.g. gnuplot. ``` - xcrysden --xsf charge.xsf + % gnuplot + gnuplot> plot "charge_plot1D.dat" w l ``` - 4. Open the menu Tools -> Data Grid and select ok - 5. Write an 'isovalue' ~1/10th of the 'maximum grid value' and click 'submit' - (Warning if you use a laptot with a small monitor: xcrysden has some bugs and the 'submit' buttom could be out of your monitor size. - I suggest to click on 'Plane #1' which should make the 'submit' button visible) + ![charge density](Ref/charge_plot1D.png?raw=true "charge density") + + Is it what you expect? + + 4. Now let's look at the charge density throughout the cell using a 3D analysis. Run the code again with `charge3D.in` and plot the output file 'charge_plot3D.xsf' using XCrySDen + ``` + % cat charge3D.in + [...] + &plot + iflag=3 + output_format=5 + fileout="charge_plot3D.xsf" + / + ``` + Note the different choices for iflag and output_format. + ``` + % pp.x < charge3D.in > charge3D.out + % xcrysden --xsf charge_plot_3D.xsf + ``` + 5. Open the menu: `Tools` -> `Data Grid` and select `ok` until the Isosurface window opens. + + 6. Input an `isovalue` of about 1/10th of the `maximum grid value` and click `submit`. What are you looking at? Is it what you expect? + (If you use a laptop with a small monitor: xcrysden has some bugs and the `submit` buttom could be out of your monitor size. + Try clicking on `Plane #1` which should make the `submit` button visible) + ![charge density](Ref/charge1.png?raw=true "charge density") + + To see the isosurface better, try increasing the number of cells drawn. From the main XCrysDen menu select `View` -> `Number of units drawn` and make a 3x3x3 cell. In the Isosurface window you will need to select `Expand to whole surface` and Submit again to refresh the plot. + + 7. Now try a much higher value, 90-95% near the maximum. What are you looking at now? How does it relate to the 1D plot you did first? + ![charge density](Ref/charge2.png?raw=true "charge density") + + A key message here is: be very careful when interpreting data from 3D isosurface plots! It is easy to trick yourself. The isovalue must be chosen carefully. + + 8. Instead of XCrysDen, you can view geometries, isosurfaces, planes, etc with other packages such as VESTA. VESTA can read both the .xsf format data or the more common .cube format. Let's generate also a .cube format file. + + ``` + % pp.x < charge3D_cube.in > charge3D_cube.out + % VESTA charge_plot3D.xsf + % VESTA charge_plot3D.cube + ``` + + 9. ADVANCED: The `pp.x` tool can plot a lot of useful physical quantities. For example, to know more about the electronic bonding in bulk Si, we can plot the so-called _electron localization function_ (ELF) by putting `plot_num=8`. The ELF is derived from the probability of finding two electrons with the same spin near each other — something Pauli exclusion makes less likely in localized regions. It is defined between 0 and 1, where 1.0 corresponds to regions of high pair density (e.g. lone pairs, covalent bonds); 0.5 corresponds to metallic or electron gas behaviour; and 0.0 indicates low electron density. Have a look at [1] to understand the results. + ![ELF](Ref/elf.png?raw=true "ELF") + + Alternatively, we can plot the _charge density minus superposition of atomic densities_ with `plot_num=9.` This gives an indication of how the electronic charge redistributes when atoms couple together. (NB: take care with the meaning of the atomic reference state). + +## Bibliography +1. Koumpouras and Andreas Larsson, J. Phys.: Condens. Matter 32 (2020) 315502 (12pp) [Link](https://doi.org/10.1088/1361-648X/ab7fd8) +Distinguishing between chemical bonding and physical binding using electron localization function (ELF) + +### When you have completed this tutorial, you can move on to [4_bandstructure: Computing the bands](../4_bandstructure) diff --git a/0_Si_bulk/3_charge/Ref/charge1.png b/0_Si_bulk/3_charge/Ref/charge1.png new file mode 100644 index 0000000..638bad1 Binary files /dev/null and b/0_Si_bulk/3_charge/Ref/charge1.png differ diff --git a/0_Si_bulk/3_charge/Ref/charge2.png b/0_Si_bulk/3_charge/Ref/charge2.png new file mode 100644 index 0000000..8ed98b6 Binary files /dev/null and b/0_Si_bulk/3_charge/Ref/charge2.png differ diff --git a/0_Si_bulk/3_charge/Ref/charge_plot1D.dat b/0_Si_bulk/3_charge/Ref/charge_plot1D.dat new file mode 100644 index 0000000..8b3768d --- /dev/null +++ b/0_Si_bulk/3_charge/Ref/charge_plot1D.dat @@ -0,0 +1,1001 @@ + 0.0000000000 0.0009625211 + 0.0004330127 0.0009633049 + 0.0008660254 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0.962521E-03 0.483535E-02 0.180388E-01 0.387281E-01 0.567141E-01 0.628777E-01 + 0.578849E-01 0.484105E-01 0.396668E-01 0.332197E-01 0.287676E-01 0.259901E-01 + 0.250161E-01 0.259901E-01 0.287676E-01 0.332197E-01 0.396668E-01 0.484105E-01 + 0.578849E-01 0.628777E-01 0.567141E-01 0.387281E-01 0.180388E-01 0.483535E-02 + 0.962521E-03 +END_DATAGRID_3D +END_BLOCK_DATAGRID_3D diff --git a/0_Si_bulk/3_charge/Ref/elf.png b/0_Si_bulk/3_charge/Ref/elf.png new file mode 100644 index 0000000..90c3869 Binary files /dev/null and b/0_Si_bulk/3_charge/Ref/elf.png differ diff --git a/0_Si_bulk/3_charge/Ref/plot_charge_1D.gnu b/0_Si_bulk/3_charge/Ref/plot_charge_1D.gnu new file mode 100644 index 0000000..7c46f31 --- /dev/null +++ b/0_Si_bulk/3_charge/Ref/plot_charge_1D.gnu @@ -0,0 +1,17 @@ +#set title "Si band structure from Sibands.dat.gnu" +set title "Charge density along Si-Si bond axis" +#set xtics ("L" L,"{/Symbol G}" G1,"X" X,"U,K" U,"{/Symbol G}" G2) nomirror +set yrange [0:4.5] +set yrange [0:0.1] +set ylabel "Charge density" +set xlabel "Distance (a.u.)" +set nokey +#EF = 6.377 +#VBM = 6.214 +set term pngcairo +set out "charge_plot1D.png" +set format y "%4.2f" +#set rmargin at screen 0.6 +alat=10.21 +plot "charge_plot1D.dat" u ($1*alat):2 with lines +replot diff --git a/0_Si_bulk/3_charge/charge1D.in b/0_Si_bulk/3_charge/charge1D.in new file mode 100644 index 0000000..c613392 --- /dev/null +++ b/0_Si_bulk/3_charge/charge1D.in @@ -0,0 +1,14 @@ +&inputpp + prefix="Si" + outdir="./tmp" + filplot="charge.dat" + plot_num=0 +/ +&plot + iflag=1 + output_format=0 + fileout="charge_plot1D.dat" + x0(1)=0.00, x0(2)=0.00, x0(3)=0.00 + e1(1)=0.25, e1(2)=0.25, e1(3)=0.25 + nx=1001 +/ diff --git a/0_Si_bulk/3_charge/charge3D.in b/0_Si_bulk/3_charge/charge3D.in new file mode 100644 index 0000000..0de7f4e --- /dev/null +++ b/0_Si_bulk/3_charge/charge3D.in @@ -0,0 +1,11 @@ +&inputpp + prefix="Si" + outdir="./tmp" + filplot="charge.dat" + plot_num=0 +/ +&plot + iflag=3 + output_format=5 + fileout="charge_plot3D.xsf" +/ diff --git a/0_Si_bulk/3_charge/charge3D_cube.in b/0_Si_bulk/3_charge/charge3D_cube.in new file mode 100644 index 0000000..54ac63a --- /dev/null +++ b/0_Si_bulk/3_charge/charge3D_cube.in @@ -0,0 +1,11 @@ +&inputpp + prefix="Si" + outdir="./tmp" + filplot="charge.dat" + plot_num=0 +/ +&plot + iflag=3 + output_format=6 + fileout="charge_plot3D.cube" +/ diff --git a/0_Si_bulk/3_charge/si.scf.in b/0_Si_bulk/3_charge/si.scf.in index 7ddc4a9..36c5a68 100644 --- a/0_Si_bulk/3_charge/si.scf.in +++ b/0_Si_bulk/3_charge/si.scf.in @@ -4,6 +4,7 @@ pseudo_dir = "../../Pseudo", outdir = "./tmp", restart_mode = "from_scratch" + verbosity = "high" tprnfor = .true. wf_collect=.true. / @@ -21,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/4_bandstructure/si.bands-manual.in b/0_Si_bulk/4_bandstructure/Files/si.bands.in similarity index 96% rename from 0_Si_bulk/4_bandstructure/si.bands-manual.in rename to 0_Si_bulk/4_bandstructure/Files/si.bands.in index 00060a3..c6130da 100644 --- a/0_Si_bulk/4_bandstructure/si.bands-manual.in +++ b/0_Si_bulk/4_bandstructure/Files/si.bands.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {tpiba_b} diff --git a/0_Si_bulk/4_bandstructure/si.bandspp-manual.in b/0_Si_bulk/4_bandstructure/Files/si.bandspp.in similarity index 100% rename from 0_Si_bulk/4_bandstructure/si.bandspp-manual.in rename to 0_Si_bulk/4_bandstructure/Files/si.bandspp.in diff --git a/0_Si_bulk/4_bandstructure/Files/si.scf.in b/0_Si_bulk/4_bandstructure/Files/si.scf.in new file mode 100644 index 0000000..36c5a68 --- /dev/null +++ b/0_Si_bulk/4_bandstructure/Files/si.scf.in @@ -0,0 +1,29 @@ +&CONTROL + calculation = "scf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + verbosity = "high" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +4 4 4 1 1 1 diff --git a/0_Si_bulk/4_bandstructure/README.md b/0_Si_bulk/4_bandstructure/README.md index 2812738..349d4f7 100644 --- a/0_Si_bulk/4_bandstructure/README.md +++ b/0_Si_bulk/4_bandstructure/README.md @@ -1,42 +1,78 @@ # Band structure calculation -In a periodic solid, the eigenfunction of the system can be characterized by the reciprocal space vector k and a band index. -It is useful to plot these psi_n,k along an high-symmetry path which usually shows most of the interesting feature. - 1. Run the self-consistent calculation using the provided input 'si.scf-manual.in' +In a periodic solid, the eigenfunctions Ψ(n,**k**) and eigenvalues E(n,**k**) of the system can be characterized by the reciprocal space vector **k** and a band index *n*. +It is useful to plot E(n,**k**) along high-symmetry paths which usually shows most of the interesting features. + + 1. Run the self-consistent calculation using the provided input 'si.scf.in' to generate the ground state electronic charge density. As before, we use an automatically generated, regularly spaced, k-point grid: ``` - pw.x < si.scf-manual.in > si.scf-manual.out + % tail -2 si.scf.in + K_POINTS {automatic} + 4 4 4 1 1 1 + + % pw.x < si.scf.in > si.scf.out ``` - 2. Run the non-self-consistent(nscf) calculation using the provided input 'si.bands-manual.in' + As this is a SCF run, we set `calculation = 'scf'` in the input file. + By inspecting the output file, we see we have 8 electrons and 4 filled bands. + + 2. Run the non-self-consistent (nscf/bands) calculation using the provided input 'si.bands.in' to generate a set of eigenvalues and eigenfunctions on specific k-points of the Brillouin zone. There are two important changes to the input file: ``` - pw.x < si.bands-manual.in > si.bands-manual.out + calculation = 'bands' + nbnd = 10 ``` - The k-points coordinates can be chosen: - - Manually by looking up a table of high-symmetry point for the system's lattice - - Using the XCrySDen 'tool -> k-path selection' tool. - NOTE: when saving the k-path specify the pwscf extension in the menu and IN THE FILE NAME or XCrySDen will use the wrong format - 3. Run the bands.x post-processing using the provided input 'si.bandspp.in' + We thus request several empty bands (6) in addition to the filled (4) ones. + + We also specify 6 points that define 5 "symmetry lines" in k-space that contain 8 points per line (or 1 for a line of zero length). + Here the k-points are defined in cartesian coordinates in terms of 2π/alat; + for other options see the documentation for [K_POINTS](http://https://www.quantum-espresso.org/Doc/INPUT_PW.html). + Note that the k-points are thus along a path in the BZ and do not form a grid like in the SCF calculation. ``` - bands.x < si.bandspp-manual.in > si.bandspp.out + % tail -8 si.bands.on + K_POINTS {tpiba_b} + 6 + 0.500 0.500 0.500 8 ! L + 0.000 0.000 0.000 8 ! Gamma + 0.000 1.000 0.000 8 ! X + 0.250 1.000 0.250 1 ! U + 0.750 0.750 0.000 8 ! K + 0.000 0.000 0.000 1 ! Gamma + + % pw.x < si.bands.in > si.bands.out ``` - 4. Run the plotband.x post-processing specifying from console the input file 'Sibands.dat' (output of bands.x) + Compare the output of the 'si.scf.out' and 'si.bands.out' files: note the difference in the k-point lists and in the SCF/NSCF iteration loops. + + The k-points coordinates can be chosen: + - Manually by looking up a table of high-symmetry point for the system's lattice (FCC), e.g. from [Bilbao crystallographic server](https://www.cryst.ehu.es/cryst/get_kvec.html) or [1] or standard textbooks. + For example, bulk silicon has space group 227 (Fd-3m): click _Optimized listing_ and _include primitive basis_ to see the coordinates of various high symmetry points. + ![BZ](Ref/bands-mix.png?raw=true "BZ") + - Or by using the XCrySDen `tools` -> `k-path selection` tool. Note: k-points are specified in 'crystal' units. + NOTE: when saving the k-path specify the pwscf extension in the menu and IN THE FILE NAME or XCrySDen will use the wrong format. + - Or by uploading your input file to the [SeekPath app](https://www.materialscloud.org/work/tools/seekpath) + - Or read the DFT-basics/Doc/brillouin_zones.pdf guide. + + 3. The output from the previous step is not in a human-readable format. To plot an actual bandstructure, you must run the `bands.x` post-processing tool using the provided input 'si.bandspp.in' ``` - plotband.x - > Sibands.dat - > -6.0 10.0 - > - > Sibands.ps - > 6.377 - > 1 6.377 + % bands.x < si.bandspp.in > si.bandspp.out ``` - Where the manual entry represents in the respective order: - - Input file name - - Energy range in eV - - xmgr file name (best to leave blank) - - postscript file name - - Fermi energy - - Tick spacing, 0 of the plot - 5. As an alternative to plotband.x, use the Sibands.gnuplot script to plot the Sibands.dat.gnu formatted file directly + This run analyses the symmetries of the eigenfunctions and writes the eigenvalues into a file called 'Sibands.dat.gnu', as defined in 'si.bandspp.in'. + + 5. Finally, plot the bandstructure with gnuplot: ``` - gnuplot - gnuplot> load "Sibands.gnuplot" + gnuplot> plot "Sibands.dat.gnu" w l ``` - 6. Look at the script 'run_bands' which will automate all the steps (the k-path need to be put manually when building the script) + It is common to redefine the energy zero as being at the top of the valence band (or at the Fermi level in a metal). The VBM lies at the Γ point in silicon, so it is easy to find in the 'si.bandspp.out' file. (It is not a point in the SCF k-grid.) Note that the Fermi level is written in the output of the *SCF* run (can you understand why?). + ``` + k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev): + + -5.8271 6.2154 6.2154 6.2154 8.7810 8.7810 8.7810 9.6565 + ``` + Plotting again but shifting the data by VBM we have + ``` + gnuplot> plot "Sibands.dat.gnu" u 1:($2-6.2154) w l + ``` + ![Si bandstructure](Ref/Sibands-nosym.png?raw=true "Si band structure") + + 6. ADVANCED: You can also use the script 'run_bands' which will automate all the steps (the k-path need to be put manually when building the script) and also makes use of the `plotband.x` code. The gnuplot script 'Sibands.gnuplot' will create the image shown above from the 'Sibands.dat.gnu' file. + ``` + gnuplot> load "Scripts/Sibands.gnuplot" + ``` +## Bibliography +1. Aroyo et al, Acta Cryst. (2014). A70, 126-137 [Link](https://doi.org/10.1107/S205327331303091X) diff --git a/0_Si_bulk/4_bandstructure/Ref/Sibands-nosym.png b/0_Si_bulk/4_bandstructure/Ref/Sibands-nosym.png new file mode 100644 index 0000000..08fa4df Binary files /dev/null and b/0_Si_bulk/4_bandstructure/Ref/Sibands-nosym.png differ diff --git a/0_Si_bulk/4_bandstructure/Ref/Sibands.dat.gnu b/0_Si_bulk/4_bandstructure/Ref/Sibands.dat.gnu new file mode 100644 index 0000000..e9ee2dd --- /dev/null +++ b/0_Si_bulk/4_bandstructure/Ref/Sibands.dat.gnu @@ -0,0 +1,350 @@ + 0.0000 -3.4442 + 0.1083 -3.6536 + 0.2165 -4.1037 + 0.3248 -4.5850 + 0.4330 -5.0154 + 0.5413 -5.3641 + 0.6495 -5.6195 + 0.7578 -5.7752 + 0.8660 -5.8271 + 0.9910 -5.7578 + 1.1160 -5.5496 + 1.2410 -5.2070 + 1.3660 -4.7316 + 1.4910 -4.1261 + 1.6160 -3.3994 + 1.7410 -2.5617 + 1.8660 -1.6236 + 1.9102 -1.6268 + 1.9544 -1.6380 + 1.9986 -1.6577 + 2.0428 -1.6894 + 2.0870 -1.7376 + 2.1312 -1.8074 + 2.1754 -1.9034 + 2.2196 -2.0285 + 2.2196 -2.0285 + 2.3522 -2.5742 + 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9.6716 13.9688 - 14.8546 14.8546 - - k = 0.3125 0.3125 0.3125 ( 401 PWs) bands (ev): - - -4.5850 1.1691 5.2512 5.2512 8.0475 9.7525 9.7525 13.8937 - 13.9990 13.9990 - - k = 0.2500 0.2500 0.2500 ( 395 PWs) bands (ev): - - -5.0154 2.2591 5.4430 5.4430 8.2542 9.7352 9.7352 13.1150 - 13.4671 13.4671 - - k = 0.1875 0.1875 0.1875 ( 387 PWs) bands (ev): - - -5.3641 3.4254 5.6756 5.6756 8.4987 9.5409 9.5409 12.0549 - 13.3305 13.3305 - - k = 0.1250 0.1250 0.1250 ( 396 PWs) bands (ev): - - -5.6195 4.6116 5.9210 5.9210 8.7321 9.2131 9.2131 10.9630 - 13.5194 13.5194 - - k = 0.0625 0.0625 0.0625 ( 405 PWs) bands (ev): - - -5.7752 5.6853 6.1293 6.1293 8.8502 8.9081 8.9081 10.0219 - 13.8480 13.8480 - - k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev): - - -5.8271 6.2154 6.2154 6.2154 8.7810 8.7810 8.7810 9.6565 - 13.9804 14.0183 - - k = 0.0000 0.0000 0.1250 ( 403 PWs) bands (ev): - - -5.7578 5.8045 5.9467 5.9467 8.6114 9.1358 9.1358 10.0461 - 13.5148 14.1024 - - k = 0.0000 0.0000 0.2500 ( 391 PWs) bands (ev): - - -5.5496 4.9012 5.3920 5.3920 8.2046 9.9412 9.9412 10.6511 - 12.7605 14.3331 - - k = 0.0000 0.0000 0.3750 ( 399 PWs) bands (ev): - - -5.2070 3.8362 4.8072 4.8072 7.7275 10.2699 10.9309 10.9309 - 13.1361 14.7129 - - k = 0.0000 0.0000 0.5000 ( 415 PWs) bands (ev): - - -4.7316 2.7187 4.2873 4.2873 7.2929 9.3095 12.0062 12.0062 - 14.2951 15.2440 - - k = 0.0000 0.0000 0.6250 ( 411 PWs) bands (ev): - - -4.1261 1.5900 3.8665 3.8665 6.9611 8.4087 13.1341 13.1341 - 15.6077 15.9257 - - k = 0.0000 0.0000 0.7500 ( 404 PWs) bands (ev): - - -3.3994 0.4728 3.5589 3.5589 6.7616 7.6915 14.2893 14.2893 - 16.7709 16.9116 - - k = 0.0000 0.0000 0.8750 ( 404 PWs) bands (ev): - - -2.5617 -0.6064 3.3715 3.3715 6.7200 7.1731 15.4663 15.4663 - 17.7492 18.1345 - - k = 0.0000 0.0000 1.0000 ( 388 PWs) bands (ev): - - -1.6236 -1.6236 3.3093 3.3093 6.8558 6.8558 16.3482 16.3482 - 17.2555 17.2555 - - k = 0.0000 0.1250 1.0000 ( 406 PWs) bands (ev): - - -1.6015 -1.6015 3.1130 3.1130 7.2216 7.2216 15.6444 15.6444 - 16.8997 16.8997 - - k = 0.0000 0.2500 1.0000 ( 408 PWs) bands (ev): - - -1.5414 -1.5414 2.7198 2.7198 8.1386 8.1386 14.0838 14.0838 - 16.8253 16.8253 - - k = 0.0000 0.3750 1.0000 ( 398 PWs) bands (ev): - - -1.4758 -1.4758 2.3912 2.3912 9.3564 9.3564 12.4656 12.4656 - 16.8299 16.8299 - - k = 0.0000 0.5000 1.0000 ( 396 PWs) bands (ev): - - -1.4468 -1.4468 2.2664 2.2664 10.4479 10.4479 11.2410 11.2410 - 16.8381 16.8381 - - k = 0.0000 0.6250 1.0000 ( 398 PWs) bands (ev): - - -1.4758 -1.4758 2.3912 2.3912 9.3564 9.3564 12.4656 12.4656 - 16.8299 16.8299 - - k = 0.0000 0.7500 1.0000 ( 408 PWs) bands (ev): - - -1.5414 -1.5414 2.7198 2.7198 8.1386 8.1386 14.0838 14.0838 - 16.8253 16.8253 - - k = 0.0000 0.8750 1.0000 ( 406 PWs) bands (ev): - - -1.6015 -1.6015 3.1130 3.1130 7.2216 7.2216 15.6444 15.6444 - 16.8997 16.8997 - - k = 0.0000 1.0000 1.0000 ( 388 PWs) bands (ev): - - -1.6236 -1.6236 3.3093 3.3093 6.8558 6.8558 16.3482 16.3482 - 17.2555 17.2555 - - k = 0.0000 0.9375 0.9375 ( 402 PWs) bands (ev): - - -1.6380 -1.5881 3.0848 3.3368 6.8857 7.1904 16.0143 16.1494 - 16.7868 16.8978 - - k = 0.0000 0.8750 0.8750 ( 412 PWs) bands (ev): - - -1.6894 -1.4774 2.6043 3.4192 6.9807 8.0171 15.3079 15.6710 - 15.9377 16.2108 - - k = 0.0000 0.8125 0.8125 ( 405 PWs) bands (ev): - - -1.8074 -1.2905 2.1303 3.5563 7.1406 9.1011 14.5141 15.0725 - 15.0769 15.4829 - - k = 0.0000 0.7500 0.7500 ( 399 PWs) bands (ev): - - -2.0285 -1.0314 1.8057 3.7437 7.3588 10.3232 13.7260 14.2430 - 14.4533 14.7782 - - k = 0.0000 0.6562 0.6562 ( 403 PWs) bands (ev): - - -2.5742 -0.5073 1.7049 4.1085 7.7840 12.1678 12.6104 13.2462 - 13.5534 13.8309 - - k = 0.0000 0.5625 0.5625 ( 403 PWs) bands (ev): - - -3.2723 0.1779 2.0108 4.5488 8.2943 11.6160 11.9070 12.7706 - 13.0703 14.5777 - - k = 0.0000 0.4688 0.4688 ( 407 PWs) bands (ev): - - -3.9820 1.0194 2.5957 5.0220 8.8135 10.7602 11.0584 12.1854 - 12.5497 16.3724 - - k = 0.0000 0.3750 0.3750 ( 397 PWs) bands (ev): - - -4.6170 2.0100 3.3659 5.4703 9.1966 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16.900 - 2.866 17.256 - 2.954 16.898 - 3.043 16.211 - 3.131 15.483 - 3.220 14.778 - 3.352 13.831 - 3.485 14.578 - 3.617 16.372 - 3.750 16.498 - 3.883 14.729 - 4.015 13.884 - 4.148 13.928 - 4.280 14.018 - - diff --git a/0_Si_bulk/4_bandstructure/Sibands.gnuplot b/0_Si_bulk/4_bandstructure/Scripts/Sibands.gnuplot similarity index 100% rename from 0_Si_bulk/4_bandstructure/Sibands.gnuplot rename to 0_Si_bulk/4_bandstructure/Scripts/Sibands.gnuplot diff --git a/0_Si_bulk/4_bandstructure/run_bands b/0_Si_bulk/4_bandstructure/Scripts/run_bands similarity index 93% rename from 0_Si_bulk/4_bandstructure/run_bands rename to 0_Si_bulk/4_bandstructure/Scripts/run_bands index 472f090..18d279c 100755 --- a/0_Si_bulk/4_bandstructure/run_bands +++ b/0_Si_bulk/4_bandstructure/Scripts/run_bands @@ -9,8 +9,8 @@ echo "Started at: " `date` # self-consistent calculation -IN=si_script.scf.in -OUT=si.scf.out +IN=si.scf-script.in +OUT=si.scf-script.out cat > $IN << EOF &CONTROL calculation = "scf", @@ -60,8 +60,8 @@ echo -e "\tEnd: " `date` # bands calculation -IN=si_script.bands.in -OUT=si.bands.out +IN=si.bands-script.in +OUT=si.bands-script.out cat > $IN << EOF &CONTROL calculation = "bands", @@ -106,8 +106,8 @@ echo -e "\tEnd: " `date` -IN=si_script.bandspp.in -OUT=si.bandspp.out +IN=si.bandspp-script.in +OUT=si.bandspp-script.out cat > $IN << EOF &bands prefix = "Si", @@ -124,8 +124,8 @@ $COMMAND < $IN > $OUT echo -e "\tEnd: " `date` -IN=si_script.plotband.in -OUT=si.plotband.out +IN=si.plotband-script.in +OUT=si.plotband-script.out cat > $IN << EOF Sibands.dat -6.0 10.0 diff --git a/0_Si_bulk/4_bandstructure/si.bands.in b/0_Si_bulk/4_bandstructure/si.bands.in new file mode 100644 index 0000000..c6130da --- /dev/null +++ b/0_Si_bulk/4_bandstructure/si.bands.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = "bands", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. + verbosity='high' +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 10 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {tpiba_b} + 6 + 0.500 0.500 0.500 8 ! L + 0.000 0.000 0.000 8 ! Gamma + 0.000 1.000 0.000 8 ! X + 0.250 1.000 0.250 1 ! U + 0.750 0.750 0.000 8 ! K + 0.000 0.000 0.000 1 ! Gamma diff --git a/0_Si_bulk/4_bandstructure/si.bandspp.in b/0_Si_bulk/4_bandstructure/si.bandspp.in new file mode 100644 index 0000000..e0c4512 --- /dev/null +++ b/0_Si_bulk/4_bandstructure/si.bandspp.in @@ -0,0 +1,6 @@ +&bands + prefix = "Si", + outdir='./tmp' + filband='Sibands.dat' + lsym=.true. + / diff --git a/0_Si_bulk/4_bandstructure/si.scf.in b/0_Si_bulk/4_bandstructure/si.scf.in new file mode 100644 index 0000000..36c5a68 --- /dev/null +++ b/0_Si_bulk/4_bandstructure/si.scf.in @@ -0,0 +1,29 @@ +&CONTROL + calculation = "scf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + verbosity = "high" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +4 4 4 1 1 1 diff --git a/0_Si_bulk/5_DOS/Files/si.dos-tetra.in b/0_Si_bulk/5_DOS/Files/si.dos-tetra.in new file mode 100644 index 0000000..fd290eb --- /dev/null +++ b/0_Si_bulk/5_DOS/Files/si.dos-tetra.in @@ -0,0 +1,8 @@ + &dos + outdir='./tmp' + prefix='Si' + bz_sum='tetrahedra' + fildos='si.dos-tetra.dat', + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / + diff --git a/0_Si_bulk/5_DOS/Files/si.dos.in b/0_Si_bulk/5_DOS/Files/si.dos.in new file mode 100644 index 0000000..1649119 --- /dev/null +++ b/0_Si_bulk/5_DOS/Files/si.dos.in @@ -0,0 +1,8 @@ + &dos + outdir='./tmp' + prefix='Si' + fildos='si.dos.dat', + degauss=0.01 + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / + diff --git a/0_Si_bulk/5_DOS/Files/si.nscf-tetra.in b/0_Si_bulk/5_DOS/Files/si.nscf-tetra.in new file mode 100644 index 0000000..f683e27 --- /dev/null +++ b/0_Si_bulk/5_DOS/Files/si.nscf-tetra.in @@ -0,0 +1,30 @@ +&CONTROL + calculation = "nscf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. + verbosity='high' +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 10 + occupations = 'tetrahedra' +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 0 0 0 diff --git a/0_Si_bulk/5_DOS/Files/si.nscf.in b/0_Si_bulk/5_DOS/Files/si.nscf.in new file mode 100644 index 0000000..9a985bf --- /dev/null +++ b/0_Si_bulk/5_DOS/Files/si.nscf.in @@ -0,0 +1,29 @@ +&CONTROL + calculation = "nscf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. + verbosity='high' +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 10 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 0 0 0 diff --git a/0_Si_bulk/5_DOS/Files/si.scf.in b/0_Si_bulk/5_DOS/Files/si.scf.in new file mode 100644 index 0000000..e2f970b --- /dev/null +++ b/0_Si_bulk/5_DOS/Files/si.scf.in @@ -0,0 +1,29 @@ +&CONTROL + calculation = "scf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + verbosity = "high" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 1 1 1 diff --git a/0_Si_bulk/5_DOS/README.md b/0_Si_bulk/5_DOS/README.md new file mode 100644 index 0000000..a495636 --- /dev/null +++ b/0_Si_bulk/5_DOS/README.md @@ -0,0 +1,154 @@ +# Density of states calculation +In the context of DFT, the density of states (DOS) is a measure of how many energy levels are available for electrons at a given energy (or in a given energy range). It is a key concept in understanding a material's electronic structures as it determines the magnetism, conductivity, and so on. The DOS D(E) at a specific energy E is defined as + + + + + +i.e. it involves an integral over the Brillouin zone of a Dirac delta function that picks out the contribution of electronic states εk at energy E. + +Calculation of the DOS is straightforward with quantum-ESPRESSO, and involves three distinct steps: +1. SCF calculation with `pw.x`. The ground state electronic charge density is computed with `pw.x` self-consistently, as before, on a sufficiently dense k-point grid. +2. NSCF calculation with `pw.x`. A non-self-consistent (NSCF) calculation is performed using `pw.x` over a much denser k-point grid and over a larger range of bands (to cover the energy range we are interested in). +3. DOS calculation with `dos.x`. The DOS is computed using the `dos.x` code by carefully integrating the above expression. + +In practice the integral is replaced by a sum over (special) k-points: + + + + +In this tutorial we will examine two ways of performing the integration. + + 1. Run the self-consistent calculation using the provided input `si.scf.in` to generate the ground state electronic charge density. As before, we use an automatically + generated, regularly spaced, shifted k-point grid: + ``` + % tail -2 si.scf.in + K_POINTS {automatic} + 8 8 8 1 1 1 + + % pw.x < si.scf.in > si.scf.out + ``` + As this is a SCF run, we set `calculation = 'scf'` in the input file. + We have chosen 5 bands as before, with 4 being filled. + + 2. Run the non-self-consistent (NSCF) calculation using the provided input `si.nscf.in` to generate a set of eigenvalues and eigenfunctions on specific k-points of the Brillouin zone. There are two important changes to the input file: + ``` + calculation = 'nscf' + nbnd = 10 + [...] + K_POINTS {automatic} + 8 8 8 0 0 0 + ``` + + We thus request several empty bands (6) in addition to the filled (4) ones, like for the band structure calculation. In practice, the number of bands defines the range over which the DOS is computed, so typically one wants to include several eV above the CBM. + ``` + % pw.x < si.nscf.in > si.nscf.out + ``` + Look quickly at the last eigenvalue for a few k-points: it is about 14 eV. + + Note that we also specify an 8x8x8 _unshifted_ grid. Shifted grids were more efficient before. Why choose an unshifted one now? + Since we want to compare and align the DOS with the band structure, it will be useful to ensure the gamma point is included in our grid. + + 3. Now we compute the DOS. For this we use a different executable called `dos.x`, which reads a short input file containing a single `&dos` namelist. For detailed explanation of the input file options see the documentation for [DOS](http://https://www.quantum-espresso.org/Doc/INPUT_DOS.html). + ``` + &dos + outdir='./tmp' + prefix='Si' + fildos='si.dos.dat', + degauss=0.01 + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / + ``` + The last line determines the range over which D(E) is computed, and on what energy intervals (in eV). + + By specifying `degauss` we indicate that the Dirac delta function above is replaced by a _Gaussian_ gσ. In this way we smooth out any sharp singularities appearing in the delta function, which will aid numerical stability. Here we use a gaussian broadening of 0.01 Ry = 0.13eV (NB: Ry, not eV). This parameter (σ) determines how many neighboring eigenvalues will contribute to the DOS at a given E. The integration is then approximated as a sum over (special) k-points. + + + + + Run the `dos.x` executable (also in parallel) + ``` + % dos.x < si.dos.in > si.dos.out + ``` + The output file `si.dos.dat` can be plotted - see the black curve in the figure. + + ![DOS integration scheme](Ref/DOS-comparison.png?raw=true "DOS integration scheme") + + Note the format of the `si.dos.dat` file: + ``` + % head si.dos.dat + # E (eV) dos(E) Int dos(E) EFermi = 6.214 eV + -10.000 0.1148E-84 0.1148E-85 + -9.900 0.1148E-84 0.2295E-85 + ``` + i.e., the file contains both the DOS and the integrated DOS N(E). + + + + Question: What values do the DOS and the integrated DOS have at the Fermi level? Why? + + Understand the difference between `Emax=20.0` and the value of the highest eigenvalue, and the effect of the choice of `nbnd`. + + Note: the NSCF run recalculates the Fermi level. + + 5. Clearly, the computed DOS distribution (in black) is not a smooth curve. Can you understand why this is by looking at the formulae above? We need to improve the integration by increasing the number of k-points. First, however, lets try to use an improved integration algorithm, the tetrahedron method. In this scheme the Brillouin zone is divided into small meshes that are further divided into tetrahedra. Within each tetrahedron, the eigenvalues εk (and if present, the matrix elements M(k); for the DOS M(k)=1) are linearly or quadratically interpolated and as a result, the BZ integration can be done analytically. + + ![Tetrahedron method](Ref/tetra.png?raw=true "Tetrahedron method") + + To use this method, you just need to modify the input file slightly: + ``` + % cat si.dos-tetra.in + &dos + outdir='./tmp' + prefix='Si' + bz_sum='tetrahedra' + fildos='si.dos-tetra.dat', + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / + ``` + + Note there is no definition now of a smearing energy, but a new variable `bz_sum='tetrahedra'` (Other options are available). + + Run `dos.x < si.dos-tetra.in > si.dos-tetra.out` again and compare with the previous plot (see above). + + Clearly the tetrahedron method is better for obtaining a smooth DOS distribution (spectrum). This is generally true, but may not be adequate for metals with a complicated Fermi surface. + + Note: in principle, or at least in older versions of QE, one should also perform the nscf calculation using the tetrahedron method. + + 6. Let's now perform a convergence test with k-points. Increase the density of the k-point mesh in the NSCF run, using grids of size 8x8x8, 16x16x16 and 24x24x24. Save the created datafile `si.dos.dat` file with an appropriate name in each case. There should be no need to rerun the SCF calculation. For instance, + ``` + sed 's/8 8 8/16 16 16/' si.nscf.in > si.nscf.in_k16 + pw.x < si.nscf.in_k16 > si.nscf.out_k16 + dos.x < si.dos.in > si.dos.out <- creates a datafile si.dos.dat + mv si.dos.dat si.dos.dat_k16 <- saves the datafile (otherwise will be overwritten) + ``` + Note that for larger grids, you should run in parallel, e.g. `mpirun -np 2 pw.x` and `mpirun -np 2 dos.x` + + ![DOS normal integration](Ref/DOS.png?raw=true "DOS") + + + Repeat using the tetrahedron method, and satisfy yourself you have a well converged spectrum. Copy the best one to 'DOS_converged.dat'. + ![DOS tetrahedron integration](Ref/DOS-tetra.png?raw=true "DOS") + + Question: why do we need such a large density of k-points for computing the DOS, while a smaller grid is fine for the charge density? + + 7. Finally, compare the converged DOS with the band structure computed in the previous tutorial. Take care to align the top of the valence band in each case, as the Fermi level is defined differently, as you have seen above. You should also invert the columns (to have Energy on the vertical axis). In gnuplot: + + ``` + gnuplot> VBM=6.214 + gnuplot> plot "DOS_converged.dat" u 2:($1-VBM) with filledcurves y1 linecolor "red" fillcolor "red" + ``` + Plotting more than one panel with gnuplot, is however, tricky. You can have a look at `Ref/Si_bands_DOS.gnuplot`. `xmgrace` is better/easier for making such "multiplots". + + ![Bands vs DOS](Ref/Sibands_DOS.png?raw=true "Bands vs DOS") + + 8. ADVANCED: Try changing the values of the gaussian smearing and energy interval DeltaE, and observe the effect on the computed DOS. Try also `bz_sum='tetrahedra_opt'` and see which is more efficient. + + 9. ADVANCED: You can also use the scripts 'run_dos' and 'run_plots' which will automate all the steps above. Look also at the 'EFermi.dat' file, which collects some information about the Fermi level and band edges. + ``` + % ./Scripts/run_dos + % cat EFermi.dat + % ./SCripts/run_plots + ``` +## Bibliography +1. Aroyo et al, Acta Cryst. (2014). A70, 126-137 [Link](https://doi.org/10.1107/S205327331303091X) diff --git a/0_Si_bulk/5_DOS/Ref/DOS-comparison.png b/0_Si_bulk/5_DOS/Ref/DOS-comparison.png new file mode 100644 index 0000000..44e43f1 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS-comparison.png differ diff --git a/0_Si_bulk/5_DOS/Ref/DOS-tetra.pdf b/0_Si_bulk/5_DOS/Ref/DOS-tetra.pdf new file mode 100644 index 0000000..0ebfc11 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS-tetra.pdf differ diff --git a/0_Si_bulk/5_DOS/Ref/DOS-tetra.png b/0_Si_bulk/5_DOS/Ref/DOS-tetra.png new file mode 100644 index 0000000..84caf31 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS-tetra.png differ diff --git a/0_Si_bulk/5_DOS/Ref/DOS.pdf b/0_Si_bulk/5_DOS/Ref/DOS.pdf new file mode 100644 index 0000000..dff42f3 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS.pdf differ diff --git a/0_Si_bulk/5_DOS/Ref/DOS.png b/0_Si_bulk/5_DOS/Ref/DOS.png new file mode 100644 index 0000000..f223235 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS.png differ diff --git a/0_Si_bulk/5_DOS/Ref/DOS_converged.dat b/0_Si_bulk/5_DOS/Ref/DOS_converged.dat new file mode 100644 index 0000000..2f2cc77 --- /dev/null +++ b/0_Si_bulk/5_DOS/Ref/DOS_converged.dat @@ -0,0 +1,302 @@ +# E (eV) dos(E) Int dos(E) EFermi = 6.214 eV + -10.000 0.0000E+00 0.0000E+00 + -9.900 0.0000E+00 0.0000E+00 + -9.800 0.0000E+00 0.0000E+00 + -9.700 0.0000E+00 0.0000E+00 + -9.600 0.0000E+00 0.0000E+00 + -9.500 0.0000E+00 0.0000E+00 + -9.400 0.0000E+00 0.0000E+00 + -9.300 0.0000E+00 0.0000E+00 + -9.200 0.0000E+00 0.0000E+00 + -9.100 0.0000E+00 0.0000E+00 + -9.000 0.0000E+00 0.0000E+00 + -8.900 0.0000E+00 0.0000E+00 + -8.800 0.0000E+00 0.0000E+00 + -8.700 0.0000E+00 0.0000E+00 + -8.600 0.0000E+00 0.0000E+00 + -8.500 0.0000E+00 0.0000E+00 + -8.400 0.0000E+00 0.0000E+00 + -8.300 0.0000E+00 0.0000E+00 + -8.200 0.0000E+00 0.0000E+00 + -8.100 0.0000E+00 0.0000E+00 + -8.000 0.0000E+00 0.0000E+00 + -7.900 0.0000E+00 0.0000E+00 + -7.800 0.0000E+00 0.0000E+00 + -7.700 0.0000E+00 0.0000E+00 + -7.600 0.0000E+00 0.0000E+00 + -7.500 0.0000E+00 0.0000E+00 + -7.400 0.0000E+00 0.0000E+00 + -7.300 0.0000E+00 0.0000E+00 + -7.200 0.0000E+00 0.0000E+00 + -7.100 0.0000E+00 0.0000E+00 + -7.000 0.0000E+00 0.0000E+00 + -6.900 0.0000E+00 0.0000E+00 + -6.800 0.0000E+00 0.0000E+00 + -6.700 0.0000E+00 0.0000E+00 + -6.600 0.0000E+00 0.0000E+00 + -6.500 0.0000E+00 0.0000E+00 + -6.400 0.0000E+00 0.0000E+00 + -6.300 0.0000E+00 0.0000E+00 + -6.200 0.0000E+00 0.0000E+00 + -6.100 0.0000E+00 0.0000E+00 + -6.000 0.0000E+00 0.0000E+00 + -5.900 0.0000E+00 0.0000E+00 + -5.800 0.6774E-01 0.4502E-03 + -5.700 0.1136E+00 0.8687E-02 + -5.600 0.1572E+00 0.2235E-01 + -5.500 0.1897E+00 0.3994E-01 + -5.400 0.2210E+00 0.6072E-01 + -5.300 0.2483E+00 0.8412E-01 + -5.200 0.2710E+00 0.1103E+00 + -5.100 0.2971E+00 0.1387E+00 + -5.000 0.3183E+00 0.1695E+00 + -4.900 0.3410E+00 0.2024E+00 + -4.800 0.3618E+00 0.2376E+00 + -4.700 0.3815E+00 0.2748E+00 + -4.600 0.4055E+00 0.3142E+00 + -4.500 0.4238E+00 0.3556E+00 + -4.400 0.4454E+00 0.3990E+00 + -4.300 0.4686E+00 0.4448E+00 + -4.200 0.4895E+00 0.4926E+00 + -4.100 0.5143E+00 0.5428E+00 + -4.000 0.5404E+00 0.5956E+00 + -3.900 0.5672E+00 0.6509E+00 + -3.800 0.6007E+00 0.7093E+00 + -3.700 0.6397E+00 0.7712E+00 + -3.600 0.6889E+00 0.8375E+00 + -3.500 0.7748E+00 0.9103E+00 + -3.400 0.8724E+00 0.9953E+00 + -3.300 0.8468E+00 0.1082E+01 + -3.200 0.8113E+00 0.1165E+01 + -3.100 0.7844E+00 0.1245E+01 + -3.000 0.7459E+00 0.1321E+01 + -2.900 0.7136E+00 0.1394E+01 + -2.800 0.6828E+00 0.1464E+01 + -2.700 0.6493E+00 0.1530E+01 + -2.600 0.6136E+00 0.1593E+01 + -2.500 0.5839E+00 0.1653E+01 + -2.400 0.5444E+00 0.1710E+01 + -2.300 0.5099E+00 0.1762E+01 + -2.200 0.4756E+00 0.1812E+01 + -2.100 0.4390E+00 0.1857E+01 + -2.000 0.4148E+00 0.1900E+01 + -1.900 0.3736E+00 0.1939E+01 + -1.800 0.2752E+00 0.1972E+01 + -1.700 0.1159E+00 0.1992E+01 + -1.600 0.2948E-01 0.1999E+01 + -1.500 0.2767E-01 0.2001E+01 + -1.400 0.8826E-01 0.2006E+01 + -1.300 0.1894E+00 0.2020E+01 + -1.200 0.2964E+00 0.2044E+01 + -1.100 0.3609E+00 0.2078E+01 + -1.000 0.4162E+00 0.2116E+01 + -0.900 0.4781E+00 0.2161E+01 + -0.800 0.6622E+00 0.2214E+01 + -0.700 0.1090E+01 0.2302E+01 + -0.600 0.1883E+01 0.2451E+01 + -0.500 0.1178E+01 0.2601E+01 + -0.400 0.9446E+00 0.2705E+01 + -0.300 0.8175E+00 0.2793E+01 + -0.200 0.7289E+00 0.2870E+01 + -0.100 0.6637E+00 0.2940E+01 + 0.000 0.6115E+00 0.3003E+01 + 0.100 0.5655E+00 0.3062E+01 + 0.200 0.5270E+00 0.3117E+01 + 0.300 0.4947E+00 0.3168E+01 + 0.400 0.4635E+00 0.3215E+01 + 0.500 0.4355E+00 0.3260E+01 + 0.600 0.4111E+00 0.3303E+01 + 0.700 0.3898E+00 0.3343E+01 + 0.800 0.3672E+00 0.3381E+01 + 0.900 0.3470E+00 0.3416E+01 + 1.000 0.3291E+00 0.3450E+01 + 1.100 0.3138E+00 0.3482E+01 + 1.200 0.2960E+00 0.3513E+01 + 1.300 0.2803E+00 0.3541E+01 + 1.400 0.2663E+00 0.3569E+01 + 1.500 0.2542E+00 0.3595E+01 + 1.600 0.2406E+00 0.3620E+01 + 1.700 0.2305E+00 0.3643E+01 + 1.800 0.5789E+00 0.3684E+01 + 1.900 0.8236E+00 0.3755E+01 + 2.000 0.1249E+01 0.3857E+01 + 2.100 0.1187E+01 0.3980E+01 + 2.200 0.1087E+01 0.4094E+01 + 2.300 0.1028E+01 0.4199E+01 + 2.400 0.1005E+01 0.4300E+01 + 2.500 0.9815E+00 0.4399E+01 + 2.600 0.1011E+01 0.4499E+01 + 2.700 0.1028E+01 0.4601E+01 + 2.800 0.1049E+01 0.4705E+01 + 2.900 0.1082E+01 0.4811E+01 + 3.000 0.1127E+01 0.4922E+01 + 3.100 0.1195E+01 0.5038E+01 + 3.200 0.1258E+01 0.5160E+01 + 3.300 0.1482E+01 0.5297E+01 + 3.400 0.1494E+01 0.5449E+01 + 3.500 0.1466E+01 0.5597E+01 + 3.600 0.1458E+01 0.5743E+01 + 3.700 0.1406E+01 0.5885E+01 + 3.800 0.1392E+01 0.6025E+01 + 3.900 0.1352E+01 0.6162E+01 + 4.000 0.1328E+01 0.6296E+01 + 4.100 0.1314E+01 0.6428E+01 + 4.200 0.1283E+01 0.6558E+01 + 4.300 0.1254E+01 0.6684E+01 + 4.400 0.1232E+01 0.6809E+01 + 4.500 0.1224E+01 0.6932E+01 + 4.600 0.1199E+01 0.7053E+01 + 4.700 0.1166E+01 0.7171E+01 + 4.800 0.1181E+01 0.7287E+01 + 4.900 0.1138E+01 0.7403E+01 + 5.000 0.9715E+00 0.7512E+01 + 5.100 0.7752E+00 0.7598E+01 + 5.200 0.6728E+00 0.7670E+01 + 5.300 0.5702E+00 0.7731E+01 + 5.400 0.4913E+00 0.7785E+01 + 5.500 0.4493E+00 0.7832E+01 + 5.600 0.3758E+00 0.7872E+01 + 5.700 0.3169E+00 0.7907E+01 + 5.800 0.2759E+00 0.7937E+01 + 5.900 0.2086E+00 0.7961E+01 + 6.000 0.1653E+00 0.7981E+01 + 6.100 0.9864E-01 0.7995E+01 + 6.200 0.4536E-02 0.8000E+01 + 6.300 0.0000E+00 0.8000E+01 + 6.400 0.0000E+00 0.8000E+01 + 6.500 0.0000E+00 0.8000E+01 + 6.600 0.0000E+00 0.8000E+01 + 6.700 0.0000E+00 0.8000E+01 + 6.800 0.6208E-01 0.8002E+01 + 6.900 0.1723E+00 0.8014E+01 + 7.000 0.2418E+00 0.8034E+01 + 7.100 0.3137E+00 0.8063E+01 + 7.200 0.3684E+00 0.8097E+01 + 7.300 0.4258E+00 0.8137E+01 + 7.400 0.4803E+00 0.8183E+01 + 7.500 0.5407E+00 0.8234E+01 + 7.600 0.5836E+00 0.8290E+01 + 7.700 0.6256E+00 0.8351E+01 + 7.800 0.6874E+00 0.8416E+01 + 7.900 0.7790E+00 0.8489E+01 + 8.000 0.8889E+00 0.8574E+01 + 8.100 0.9995E+00 0.8668E+01 + 8.200 0.1125E+01 0.8773E+01 + 8.300 0.1279E+01 0.8893E+01 + 8.400 0.1517E+01 0.9032E+01 + 8.500 0.1694E+01 0.9197E+01 + 8.600 0.1626E+01 0.9361E+01 + 8.700 0.1581E+01 0.9521E+01 + 8.800 0.1471E+01 0.9678E+01 + 8.900 0.1259E+01 0.9813E+01 + 9.000 0.1202E+01 0.9936E+01 + 9.100 0.1133E+01 0.1005E+02 + 9.200 0.1079E+01 0.1016E+02 + 9.300 0.8728E+00 0.1026E+02 + 9.400 0.9923E+00 0.1035E+02 + 9.500 0.1975E+01 0.1050E+02 + 9.600 0.2160E+01 0.1071E+02 + 9.700 0.1846E+01 0.1092E+02 + 9.800 0.1765E+01 0.1109E+02 + 9.900 0.1853E+01 0.1127E+02 + 10.000 0.1802E+01 0.1146E+02 + 10.100 0.1658E+01 0.1163E+02 + 10.200 0.1309E+01 0.1178E+02 + 10.300 0.1162E+01 0.1190E+02 + 10.400 0.1135E+01 0.1202E+02 + 10.500 0.1131E+01 0.1213E+02 + 10.600 0.1176E+01 0.1225E+02 + 10.700 0.1244E+01 0.1237E+02 + 10.800 0.1274E+01 0.1250E+02 + 10.900 0.1212E+01 0.1262E+02 + 11.000 0.1175E+01 0.1274E+02 + 11.100 0.1206E+01 0.1286E+02 + 11.200 0.1246E+01 0.1298E+02 + 11.300 0.1220E+01 0.1310E+02 + 11.400 0.1184E+01 0.1322E+02 + 11.500 0.1169E+01 0.1334E+02 + 11.600 0.1209E+01 0.1346E+02 + 11.700 0.1165E+01 0.1358E+02 + 11.800 0.1146E+01 0.1370E+02 + 11.900 0.1141E+01 0.1381E+02 + 12.000 0.1078E+01 0.1392E+02 + 12.100 0.1049E+01 0.1403E+02 + 12.200 0.1053E+01 0.1413E+02 + 12.300 0.1024E+01 0.1424E+02 + 12.400 0.9773E+00 0.1434E+02 + 12.500 0.9417E+00 0.1443E+02 + 12.600 0.9462E+00 0.1453E+02 + 12.700 0.9820E+00 0.1462E+02 + 12.800 0.1157E+01 0.1473E+02 + 12.900 0.1419E+01 0.1486E+02 + 13.000 0.1409E+01 0.1500E+02 + 13.100 0.1346E+01 0.1514E+02 + 13.200 0.1196E+01 0.1527E+02 + 13.300 0.1079E+01 0.1538E+02 + 13.400 0.1012E+01 0.1548E+02 + 13.500 0.1054E+01 0.1559E+02 + 13.600 0.1106E+01 0.1569E+02 + 13.700 0.1177E+01 0.1581E+02 + 13.800 0.1223E+01 0.1593E+02 + 13.900 0.1543E+01 0.1606E+02 + 14.000 0.1363E+01 0.1620E+02 + 14.100 0.1276E+01 0.1633E+02 + 14.200 0.1234E+01 0.1646E+02 + 14.300 0.1112E+01 0.1658E+02 + 14.400 0.1107E+01 0.1669E+02 + 14.500 0.1125E+01 0.1680E+02 + 14.600 0.1163E+01 0.1691E+02 + 14.700 0.1143E+01 0.1703E+02 + 14.800 0.1145E+01 0.1714E+02 + 14.900 0.1161E+01 0.1726E+02 + 15.000 0.1224E+01 0.1737E+02 + 15.100 0.1288E+01 0.1750E+02 + 15.200 0.1237E+01 0.1763E+02 + 15.300 0.1195E+01 0.1775E+02 + 15.400 0.1174E+01 0.1787E+02 + 15.500 0.1184E+01 0.1798E+02 + 15.600 0.1178E+01 0.1810E+02 + 15.700 0.1146E+01 0.1822E+02 + 15.800 0.1134E+01 0.1833E+02 + 15.900 0.1141E+01 0.1845E+02 + 16.000 0.1142E+01 0.1856E+02 + 16.100 0.1145E+01 0.1868E+02 + 16.200 0.1147E+01 0.1879E+02 + 16.300 0.1099E+01 0.1890E+02 + 16.400 0.1091E+01 0.1901E+02 + 16.500 0.1072E+01 0.1912E+02 + 16.600 0.1011E+01 0.1923E+02 + 16.700 0.9315E+00 0.1932E+02 + 16.800 0.8708E+00 0.1941E+02 + 16.900 0.8426E+00 0.1950E+02 + 17.000 0.8503E+00 0.1958E+02 + 17.100 0.8732E+00 0.1967E+02 + 17.200 0.8895E+00 0.1976E+02 + 17.300 0.7849E+00 0.1984E+02 + 17.400 0.4489E+00 0.1990E+02 + 17.500 0.2994E+00 0.1994E+02 + 17.600 0.2167E+00 0.1996E+02 + 17.700 0.1520E+00 0.1998E+02 + 17.800 0.9813E-01 0.1999E+02 + 17.900 0.7990E-02 0.2000E+02 + 18.000 0.0000E+00 0.2000E+02 + 18.100 0.0000E+00 0.2000E+02 + 18.200 0.0000E+00 0.2000E+02 + 18.300 0.0000E+00 0.2000E+02 + 18.400 0.0000E+00 0.2000E+02 + 18.500 0.0000E+00 0.2000E+02 + 18.600 0.0000E+00 0.2000E+02 + 18.700 0.0000E+00 0.2000E+02 + 18.800 0.0000E+00 0.2000E+02 + 18.900 0.0000E+00 0.2000E+02 + 19.000 0.0000E+00 0.2000E+02 + 19.100 0.0000E+00 0.2000E+02 + 19.200 0.0000E+00 0.2000E+02 + 19.300 0.0000E+00 0.2000E+02 + 19.400 0.0000E+00 0.2000E+02 + 19.500 0.0000E+00 0.2000E+02 + 19.600 0.0000E+00 0.2000E+02 + 19.700 0.0000E+00 0.2000E+02 + 19.800 0.0000E+00 0.2000E+02 + 19.900 0.0000E+00 0.2000E+02 + 20.000 0.0000E+00 0.2000E+02 diff --git a/0_Si_bulk/5_DOS/Ref/DOS_equation.png b/0_Si_bulk/5_DOS/Ref/DOS_equation.png new file mode 100644 index 0000000..9d10fff Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS_equation.png differ diff --git a/0_Si_bulk/5_DOS/Ref/DOS_gaussian.png b/0_Si_bulk/5_DOS/Ref/DOS_gaussian.png new file mode 100644 index 0000000..e8e7311 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS_gaussian.png differ diff --git a/0_Si_bulk/5_DOS/Ref/DOS_gaussian_short.png b/0_Si_bulk/5_DOS/Ref/DOS_gaussian_short.png new file mode 100644 index 0000000..936eea3 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS_gaussian_short.png differ diff --git a/0_Si_bulk/5_DOS/Ref/DOS_qe_sum.png b/0_Si_bulk/5_DOS/Ref/DOS_qe_sum.png new file mode 100644 index 0000000..99ab53e Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/DOS_qe_sum.png differ diff --git a/0_Si_bulk/5_DOS/Ref/EFermi.dat b/0_Si_bulk/5_DOS/Ref/EFermi.dat new file mode 100644 index 0000000..9850f79 --- /dev/null +++ b/0_Si_bulk/5_DOS/Ref/EFermi.dat @@ -0,0 +1,8 @@ +SCF calculation +K-points: 60 Band edges 6.1282 6.8758 Gap 0.7476 +NSCF calculation +K-points: 8 Band edges 6.2142 6.8554 Gap 0.6412 +K-points: 29 Band edges 6.2142 6.7611 Gap 0.5469 +K-points: 145 Band edges 6.2142 6.7196 Gap 0.5054 +K-points: 413 Band edges 6.2142 6.7150 Gap 0.5008 +DOS tetra, EFermi= 6.214 diff --git a/0_Si_bulk/5_DOS/Ref/Si_bands_DOS.gnuplot b/0_Si_bulk/5_DOS/Ref/Si_bands_DOS.gnuplot new file mode 100644 index 0000000..a7877bb --- /dev/null +++ b/0_Si_bulk/5_DOS/Ref/Si_bands_DOS.gnuplot @@ -0,0 +1,40 @@ +#set title "Si band structure from Sibands.dat.gnu" +set title "" +#high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.0000 +#high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8660 +#high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.8660 +#high-symmetry point: 0.2500 1.0000 0.2500 x coordinate 2.2196 +#high-symmetry point: 0.7500 0.7500 0.0000 x coordinate 2.2196 +#high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 3.2802 +L=0.0000 +G1=0.8660 +X=1.8660 +U=2.2196 +G2=3.2802 +set xtics ("L" L,"{/Symbol G}" G1,"X" X,"U,K" U,"{/Symbol G}" G2) nomirror +set xrange [*:*] +set yrange [-13:4] +set grid x +set grid y +set ylabel "Energy (eV)" +set nokey +EF = 6.377 +VBM = 6.214 +set term pngcairo +set out "Sibands_DOS.png" +set multiplot layout 1,2 +set format y "%3.1f" +set rmargin at screen 0.6 +plot "../../4_bandstructure/Ref/Sibands.dat.gnu" u 1:($2-VBM) with lines,\ + 0 t "" w l lt 2 +set ylabel "" +set format y "" +set xtics auto +set format x "%g" +set lmargin at screen 0.63 +set rmargin at screen 0.95 +unset grid +set grid y +plot "DOS_converged.dat" u 2:($1-VBM) with filledcurves y1 lc "red" fc "red" +set nomulti +replot diff --git a/0_Si_bulk/5_DOS/Ref/Sibands_DOS.png b/0_Si_bulk/5_DOS/Ref/Sibands_DOS.png new file mode 100644 index 0000000..66bb5f7 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/Sibands_DOS.png differ diff --git a/0_Si_bulk/5_DOS/Ref/intdos_equation.png b/0_Si_bulk/5_DOS/Ref/intdos_equation.png new file mode 100644 index 0000000..9508e19 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/intdos_equation.png differ diff --git a/0_Si_bulk/5_DOS/Ref/tetra.png b/0_Si_bulk/5_DOS/Ref/tetra.png new file mode 100644 index 0000000..9b03cb9 Binary files /dev/null and b/0_Si_bulk/5_DOS/Ref/tetra.png differ diff --git a/0_Si_bulk/5_DOS/Scripts/run_dos b/0_Si_bulk/5_DOS/Scripts/run_dos new file mode 100755 index 0000000..57e70ac --- /dev/null +++ b/0_Si_bulk/5_DOS/Scripts/run_dos @@ -0,0 +1,180 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=EFermi-script.dat + +#-------------------------------------------------# +# self-consistent calculation +#-------------------------------------------------# + +IN=si_script.scf.in +OUT=si_script.scf.out + +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "Si", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 1 1 1 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +# Check the VBM/CBM +echo "SCF calculation" > $SAVE +awk '/number of k points/{kpt=$5} /highest/{printf("K-points: %-8i Band edges %8.4f %8.4f Gap %8.4f\n", kpt, $7,$8,$8-$7)}' $OUT >> $SAVE +echo "NSCF calculation" >> $SAVE + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for grid in 4 8 16 24; do + +# Use unshifted grid for better comparison/alignment with band structure +klist="$grid $grid $grid 0 0 0" +#klist="$grid $grid $grid 1 1 1" +echo $klist + +IN=si_script.nscf.in +OUT=si_script.nscf.out_k${grid} + +cat > $IN << EOF +&CONTROL + calculation = "nscf", + prefix = "Si", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 10 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +# Check the VBM/CBM +awk '/number of k points/{kpt=$5} /highest/{printf("K-points: %-8i Band edges %8.4f %8.4f Gap %8.4f\n", kpt, $7,$8,$8-$7)}' $OUT >> $SAVE + +#-------------------------------------------------# +# DOS calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# + +IN=si_script.dos.in +OUT=si_script.dos.out +FILDOS=si_script.dos-kgrid${grid}.dat + +# DOS without tetrahedra +cat > $IN << EOF + &dos + outdir='./tmp' + prefix='Si' + fildos="$FILDOS", + degauss=0.01 + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/dos.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#awk '/EFermi/{print "DOS, EFermi= "$9}' $FILDOS >> $SAVE + +#-------------------------------------------------# +# DOS calculation, with tetrahedra +#-------------------------------------------------# + +IN=si_script.dos-tetra.in +OUT=si_script.dos-tetra.out +FILDOS=si_script.dos-tetra-kgrid${grid}.dat + +# DOS with tetrahedra +cat > $IN << EOF + &dos + outdir='./tmp' + prefix='Si' + bz_sum="tetrahedra" + fildos="$FILDOS", + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/dos.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#awk '/EFermi/{print "DOS tetra, EFermi= "$9}' $FILDOS >> $SAVE + +done +awk '/EFermi/{print "DOS tetra, EFermi= "$9}' $FILDOS >> $SAVE + +echo "Run completed at: " `date` + +echo "Now launch the run_plots script." + +exit + + + + diff --git a/0_Si_bulk/5_DOS/Scripts/run_dos_test b/0_Si_bulk/5_DOS/Scripts/run_dos_test new file mode 100755 index 0000000..be4ad6a --- /dev/null +++ b/0_Si_bulk/5_DOS/Scripts/run_dos_test @@ -0,0 +1,170 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +#SAVE=Etot_vs_kgrid-script2.dat +#SAVE0="${SAVE}0" +#SAVE1="${SAVE}1" +#echo -e "# N(NxNxN 000 grid) NKTOT energy(Ry)" > $SAVE0 +#echo -e "# N(NxNxN 111 grid) NKTOT energy(Ry)" > $SAVE1 + + +#-------------------------------------------------# +# self-consistent calculation +#-------------------------------------------------# + +IN=si_script2.scf.in +OUT=si_script2.scf.out + +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "Si", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 1 1 1 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for grid in 4 8 16 24; do + +klist="$grid $grid $grid 1 1 1" +echo $klist + +IN=si_script2.nscf.in +OUT=si_script2.nscf.out_k${grid} + +cat > $IN << EOF +&CONTROL + calculation = "nscf", + prefix = "Si", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 10 + occupations = "tetrahedra" +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#-------------------------------------------------# +# DOS calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# + +IN=si_script2.dos.in +OUT=si_script2.dos.out + +# DOS without tetrahedra +cat > $IN << EOF + &dos + outdir='./tmp' + prefix='Si' + fildos='si_script2.dos-kgrid${grid}.dat', + degauss=0.01 + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/dos.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#-------------------------------------------------# +# DOS calculation, with tetrahedra +#-------------------------------------------------# + +IN=si_script2.dos-tetra.in +OUT=si_script2.dos-tetra.out + +# DOS with tetrahedra +cat > $IN << EOF + &dos + outdir='./tmp' + prefix='Si' + bz_sum="tetrahedra" + fildos='si_script2.dos-tetra-kgrid${grid}.dat', + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/dos.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + + +done + +echo "Run completed at: " `date` + +echo "Now launch the run_plots script2." + +exit + + + + diff --git a/0_Si_bulk/5_DOS/Scripts/run_plots b/0_Si_bulk/5_DOS/Scripts/run_plots new file mode 100755 index 0000000..f06637a --- /dev/null +++ b/0_Si_bulk/5_DOS/Scripts/run_plots @@ -0,0 +1,74 @@ +#!/usr/bin/env bash + +SAVE=DOS-script +SAVE2="DOS-tetra-script" + +cat > plot-script.gnu < plot-script-tetra.gnu < + + + +i.e. like the DOS it involves an integral over the Brillouin zone of a Dirac delta function times the dipole/momentum transition matrix elements. + +Calculation of the dielectric function involves three distinct steps: + +1. SCF calculation with `pw.x`. The ground state electronic charge density is computed with `pw.x` self-consistently, as before, on a sufficiently dense k-point grid. +2. NSCF calculation with `pw.x`. A non-self-consistent (NSCF) calculation is performed using `pw.x` over a much denser k-point grid and over a larger range of bands (to cover the energy range we are interested in). +3. Dielectric function calculation with `epsilon.x` or `pw2gw.x`. In practice the integral is replaced by a sum over (special) k-points. + +In practice, the calculation requires careful convergence with bands and k-points. It is easy to end up running large and slow calculations that generate large amount of data. Thus it is _very_ important to organise the files neatly. Use separate directories for different numbers of k-points and bands. + +NB: currently only norm conserving pseudopotentials are supported, by either code (e.g. FHI, DOJO, GBRV). + +In this tutorial we will examine the functionality of both codes and pay careful attention to convergence. + + 1. Run the self-consistent calculation using the provided input `si.scf.in` to generate the ground state electronic charge density. As before, we use an automatically generated, regularly spaced, shifted k-point grid: + ``` + % tail -2 si.scf.in + K_POINTS {automatic} + 8 8 8 1 1 1 + + % pw.x < si.scf.in > si.scf.out + ``` + As this is a SCF run, we set `calculation = 'scf'` in the input file. + We have chosen 5 bands as before, with 4 being filled. + +### Calculation using epsilon.x + + 2. We will start with `epsilon.x` as it gives direct access to the real part ɛ1. Run the non-self-consistent (NSCF) calculation using the provided input `si.nscf-epsilon.in` to generate a set of eigenvalues and eigenfunctions on specific k-points of the Brillouin zone. There are several important changes to the input file: + ``` + &CONTROL + calculation = 'nscf' + outdir = "./tmp_epsilon" <- we keep the SCF calculation separate (to be safe) + [...] + &SYSTEM + nosym=.true. <- symmetries are not allowed with epsilon.x + noinv=.true. + nbnd = 8 <- we need some empty states + [...] + &ELECTRONS + diago_full_acc=.true. <- we want the empty states computed as accurately as the filled ones + diago_thr_init=1.D-10 + [...] + K_POINTS {automatic} + 8 8 8 1 1 1 <- shifted, large grid + ``` + + We thus request several empty bands (4) in addition to the filled (4) ones. The number of bands will determine the range over which single particle transitions are included. In practice, we will have to converge this value. As a rule of thumb, it should be at least double the number of occupied states. + ``` + + % cp -r tmp tmp_epsilon <- copy the SCF charge density + % pw.x < si.nscf-epsilon.in > si.nscf-epsilon.out + ``` + + 3. Now we compute the optical spectra with `epsilon.x`. For detailed explanation of the input file options see the documentation in PDF form distributed with the code (PP/Doc/eps_man.pdf) [PDF](https://gitlab.com/QEF/q-e-gpu/-/blob/17c12a1179ab1eede2f01eb4a8b11d1066095a7f/PP/Doc/eps_man.pdf). + ``` + &inputpp + calculation = "eps" + prefix = "Si", + outdir = "./tmp_epsilon", + / + &energy_grid + smeartype = "gauss" + intersmear = 0.1 + wmin = 0.05 + wmax = 20.05 + nw = 201 + / + ``` + The last line determines the range over which D(E) is computed, and on what energy intervals (in eV). + Plot the resulting files "epsi_Si.dat" and "epsr_Si.dat" + ``` + gnuplot> plot "epsi_Si.dat" w l,"epsr_Si.dat" w l + ``` + + 4. Let's first carry out a convergence test on the number of bands. Repeat steps 2 and 3 for a range `nbnd = (5,8,12,16)`. + + You can automate the process using the provided shell scripts, e.g. + ``` + % ./Scripts/run_epsilon_bands + % ./Scripts/run_plots_epsilon_bands + ``` + + ![optics](Ref/plot_script_epsilon_bands.png?raw=true "optics") + + There are two ways the spectra are influenced by the number of bands. + + - For the imaginary part, a low value of nbnd truncates the possible v-c transitions appearing in the equation above, so that e2 goes to zero after several eV. For the energy range shown, convergence seems to be reached at 12 bands (i.e. vb=4 <-> cb 8) + - For the real part, the spectral convergence is qualitatively similar, but we can also check explicitly the value of the dielectric constant at 0 eV: + + ``` + % grep -A2 "energy grid" epsilon_script_b*/epsr_Si.dat + epsilon_script_b5/epsr_Si.dat:# energy grid [eV] epsr_x epsr_y epsr_z + epsilon_script_b5/epsr_Si.dat- 0.050000000 11.418133585 11.410096239 11.415220253 + epsilon_script_b8/epsr_Si.dat- 0.050000000 15.687396360 15.687396587 15.687396329 + epsilon_script_b12/epsr_Si.dat- 0.050000000 15.908717170 15.908714339 15.908720982- + epsilon_script_b16/epsr_Si.dat- 0.050000000 15.923107285 15.923107359 15.923107988 + ```` + Conpare with the experimental value for Si of 11.7. + + The real and imaginary parts are not independent; in fact they are linked by the Kramers-Kronig transform + + + + From this expression is it clear why ɛ1(0) depends on the number of bands/transitions included in computing ɛ2. + + In any case, we take 12 bands to have well converged spectra. (However, check "eels_Si.dat" for a more sensitive convergence!). + + 6. Next we test the convergence with k-points. + + ``` + % ./Scripts/run_epsilon_kpts + % ./Scripts/run_plots_epsilon_kpts + ``` +![optics](Ref/plot_script_epsilon_kpts.png?raw=true "optics") + +For the broadening (smearing) chosen (0.1eV), convergence for (32x32x32) grid is good, but not perfect, especially over 4eV. Indeed to have a perfectly smooth curve, one should use a random k-point sampling to avoid spurious peaks from the use of a regular grid. + +It is interesting to compare with the case of an unshifted grid, which has the same number of k-points (no symmetry) + +![optics](Ref/plot_script_epsilon_kpts_unshifted.png?raw=true "optics") + +Clearly a shifted grid is much better choice in this case. + +### Calculation using pw2gw.x + +6. Last we can repeat the analysis with the `pw2gw.x` code. The main difference here is that the summations over k are performed over the irreducible Brillouin zone, so larger k-point meshes can be used. In this case, however, only the trace of the dielectric tensor is valid. + +There is no broadening used in `pw2gw.x`, only a step size. As a result, the raw spectra are very noisy, so one could convolute the spectra with e.g. gaussian. However, it is straightforward to smooth the spectra with gnuplot: from `gnuplot> help smooth` a good option is using acsplines (approximate cubic splines) to fit the data; the smoothing factor can be read from a third column or set manually (here 1000; try other values) like in the following. + + ``` + % cp -r tmp tmp_pw2gw + % pw.x < si.nscf-pw2gw.in > si.nscf-pw2gw.out + % pw2gw.x < si.pw2gw.in > si.pw2gw.out + % plot "epsTOT.dat" w l,"" u 1:2:(1000) smooth acsplines + ``` +Again, the k-point convergence must be checked (there is no need to repeat the convergence on bands). Use the provided scripts as necessary. + + ``` + % ./Scripts/run_pw2gw_kpts + % ./Scripts/run_plots_pw2gw_kpts + ``` + ![optics](Ref/plot_script_pw2gw_kpts.png?raw=true "optics") + +If we compare the spectrum computed with DFT against experiment, we find pretty large discrepancies. Where do you think the errors lie, and which is most important? + + + +### Analyse the optical spectrum + +Compare the computed dielectric function e2 with the computed band structure and DOS. What are the connections between them? + +- The onset in e2 will occur at the minimum (direct) band gap +- Peaks occur when transitions are between parallel bands, i.e. many transitions are possible at the same photon energy. These correspond to the van Hove singularities at critical points, where . Use `epsilon.x` to plot also the joint density of states (JDOS). +- Strength of the peak (oscillator strength) will depend also on the transition matrix elements +- If using `epsilon.x`, also intraband excitations can be simulated. + +## Bibliography +1. Aroyo et al, Acta Cryst. (2014). A70, 126-137 [Link](https://doi.org/10.1107/S205327331303091X) diff --git a/0_Si_bulk/7_optics/Ref/KK.png b/0_Si_bulk/7_optics/Ref/KK.png new file mode 100644 index 0000000..1fcba96 Binary files /dev/null and b/0_Si_bulk/7_optics/Ref/KK.png differ diff --git a/0_Si_bulk/7_optics/Ref/eels_Si.dat b/0_Si_bulk/7_optics/Ref/eels_Si.dat new file mode 100644 index 0000000..dce41b4 --- /dev/null +++ b/0_Si_bulk/7_optics/Ref/eels_Si.dat @@ -0,0 +1,203 @@ +# energy grid [eV] eels components [arbitrary units] +# + 0.050000000 0.000020411 0.000020411 0.000020411 + 0.150000000 0.000061272 0.000061272 0.000061272 + 0.250000000 0.000102257 0.000102257 0.000102257 + 0.350000000 0.000143448 0.000143448 0.000143448 + 0.450000000 0.000184934 0.000184934 0.000184934 + 0.550000000 0.000226809 0.000226809 0.000226809 + 0.650000000 0.000269176 0.000269176 0.000269176 + 0.750000000 0.000312148 0.000312148 0.000312148 + 0.850000000 0.000355853 0.000355853 0.000355853 + 0.950000000 0.000400437 0.000400437 0.000400437 + 1.050000000 0.000446073 0.000446073 0.000446073 + 1.150000000 0.000492965 0.000492965 0.000492965 + 1.250000000 0.000541360 0.000541360 0.000541360 + 1.350000000 0.000591565 0.000591565 0.000591565 + 1.450000000 0.000643970 0.000643970 0.000643970 + 1.550000000 0.000699080 0.000699080 0.000699080 + 1.650000000 0.000757570 0.000757570 0.000757570 + 1.750000000 0.000820368 0.000820368 0.000820368 + 1.850000000 0.000888805 0.000888805 0.000888805 + 1.950000000 0.000964870 0.000964870 0.000964870 + 2.050000000 0.001051721 0.001051721 0.001051721 + 2.150000000 0.001154758 0.001154758 0.001154758 + 2.250000000 0.001284271 0.001284271 0.001284271 + 2.350000000 0.001463393 0.001463393 0.001463393 + 2.450000000 0.001762452 0.001762452 0.001762452 + 2.550000000 0.002575449 0.002575449 0.002575449 + 2.650000000 0.004453325 0.004453325 0.004453325 + 2.750000000 0.006972079 0.006972079 0.006972079 + 2.850000000 0.011809026 0.011809026 0.011809026 + 2.950000000 0.014151694 0.014151694 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-0.548908918 -0.548908910 + 15.050000000 -0.534758687 -0.534758706 -0.534758698 + 15.150000000 -0.514834182 -0.514834201 -0.514834193 + 15.250000000 -0.496548743 -0.496548762 -0.496548754 + 15.350000000 -0.472296963 -0.472296982 -0.472296974 + 15.450000000 -0.457162802 -0.457162822 -0.457162813 + 15.550000000 -0.446752368 -0.446752387 -0.446752379 + 15.650000000 -0.423476933 -0.423476953 -0.423476945 + 15.750000000 -0.402571771 -0.402571791 -0.402571783 + 15.850000000 -0.398196668 -0.398196688 -0.398196679 + 15.950000000 -0.387270074 -0.387270094 -0.387270086 + 16.050000000 -0.362803539 -0.362803559 -0.362803550 + 16.150000000 -0.346261211 -0.346261232 -0.346261223 + 16.250000000 -0.322928832 -0.322928853 -0.322928844 + 16.350000000 -0.312552340 -0.312552361 -0.312552352 + 16.450000000 -0.294180239 -0.294180260 -0.294180251 + 16.550000000 -0.271603855 -0.271603877 -0.271603868 + 16.650000000 -0.250951414 -0.250951436 -0.250951427 + 16.750000000 -0.239229928 -0.239229950 -0.239229941 + 16.850000000 -0.229420078 -0.229420100 -0.229420091 + 16.950000000 -0.220141091 -0.220141113 -0.220141103 + 17.050000000 -0.209008708 -0.209008730 -0.209008721 + 17.150000000 -0.196030102 -0.196030124 -0.196030115 + 17.250000000 -0.178709089 -0.178709111 -0.178709102 + 17.350000000 -0.163690759 -0.163690782 -0.163690772 + 17.450000000 -0.156594276 -0.156594299 -0.156594289 + 17.550000000 -0.144183581 -0.144183604 -0.144183594 + 17.650000000 -0.126853135 -0.126853158 -0.126853148 + 17.750000000 -0.103056896 -0.103056920 -0.103056910 + 17.850000000 -0.092572779 -0.092572803 -0.092572793 + 17.950000000 -0.082380332 -0.082380356 -0.082380346 + 18.050000000 -0.064156679 -0.064156703 -0.064156693 + 18.150000000 -0.045514653 -0.045514677 -0.045514667 + 18.250000000 -0.030117693 -0.030117718 -0.030117707 + 18.350000000 -0.021403731 -0.021403756 -0.021403746 + 18.450000000 -0.023237605 -0.023237631 -0.023237620 + 18.550000000 -0.002753267 -0.002753293 -0.002753282 + 18.650000000 0.019243276 0.019243250 0.019243261 + 18.750000000 0.032282752 0.032282725 0.032282737 + 18.850000000 0.041722128 0.041722101 0.041722112 + 18.950000000 0.054093348 0.054093321 0.054093332 + 19.050000000 0.073443324 0.073443297 0.073443308 + 19.150000000 0.087602758 0.087602731 0.087602742 + 19.250000000 0.098087067 0.098087039 0.098087051 + 19.350000000 0.106902959 0.106902930 0.106902942 + 19.450000000 0.115944166 0.115944138 0.115944150 + 19.550000000 0.126882268 0.126882239 0.126882252 + 19.650000000 0.137689684 0.137689654 0.137689666 + 19.750000000 0.145033508 0.145033478 0.145033490 + 19.850000000 0.156262799 0.156262768 0.156262781 + 19.950000000 0.160093151 0.160093120 0.160093133 + 20.050000000 0.170965676 0.170965644 0.170965657 diff --git a/0_Si_bulk/7_optics/Ref/expt_Si.png b/0_Si_bulk/7_optics/Ref/expt_Si.png new file mode 100644 index 0000000..8bd91e0 Binary files /dev/null and b/0_Si_bulk/7_optics/Ref/expt_Si.png differ diff --git a/0_Si_bulk/7_optics/Ref/ieps_Si.dat b/0_Si_bulk/7_optics/Ref/ieps_Si.dat new file mode 100644 index 0000000..b996adf --- /dev/null +++ b/0_Si_bulk/7_optics/Ref/ieps_Si.dat @@ -0,0 +1,203 @@ +# energy grid [eV] ieps_x ieps_y ieps_z +# + 0.050000000 15.878330679 15.878330679 15.878330679 + 0.150000000 15.849639523 15.849639523 15.849639523 + 0.250000000 15.798884978 15.798884978 15.798884978 + 0.350000000 15.728083361 15.728083361 15.728083361 + 0.450000000 15.638113896 15.638113896 15.638113896 + 0.550000000 15.529850402 15.529850402 15.529850402 + 0.650000000 15.404275824 15.404275824 15.404275824 + 0.750000000 15.262482079 15.262482079 15.262482079 + 0.850000000 15.105651491 15.105651491 15.105651491 + 0.950000000 14.935034038 14.935034038 14.935034038 + 1.050000000 14.751924016 14.751924016 14.751924016 + 1.150000000 14.557637585 14.557637585 14.557637585 + 1.250000000 14.353492025 14.353492025 14.353492025 + 1.350000000 14.140787222 14.140787222 14.140787222 + 1.450000000 13.920789662 13.920789663 13.920789662 + 1.550000000 13.694719092 13.694719092 13.694719092 + 1.650000000 13.463737804 13.463737805 13.463737804 + 1.750000000 13.228942483 13.228942483 13.228942483 + 1.850000000 12.991358382 12.991358382 12.991358382 + 1.950000000 12.751935635 12.751935636 12.751935635 + 2.050000000 12.511547411 12.511547411 12.511547411 + 2.150000000 12.270989651 12.270989652 12.270989651 + 2.250000000 12.030982119 12.030982119 12.030982119 + 2.350000000 11.792170496 11.792170496 11.792170496 + 2.450000000 11.555129301 11.555129301 11.555129301 + 2.550000000 11.320365416 11.320365416 11.320365416 + 2.650000000 11.088322032 11.088322032 11.088322032 + 2.750000000 10.859382869 10.859382869 10.859382869 + 2.850000000 10.633876526 10.633876526 10.633876526 + 2.950000000 10.412080872 10.412080872 10.412080872 + 3.050000000 10.194227374 10.194227374 10.194227374 + 3.150000000 9.980505315 9.980505315 9.980505315 + 3.250000000 9.771065838 9.771065838 9.771065838 + 3.350000000 9.566025792 9.566025792 9.566025792 + 3.450000000 9.365471353 9.365471353 9.365471353 + 3.550000000 9.169461404 9.169461404 9.169461404 + 3.650000000 8.978030668 8.978030668 8.978030668 + 3.750000000 8.791192600 8.791192600 8.791192600 + 3.850000000 8.608942038 8.608942038 8.608942038 + 3.950000000 8.431257617 8.431257617 8.431257617 + 4.050000000 8.258103963 8.258103963 8.258103963 + 4.150000000 8.089433679 8.089433679 8.089433679 + 4.250000000 7.925189127 7.925189127 7.925189127 + 4.350000000 7.765304034 7.765304034 7.765304034 + 4.450000000 7.609704925 7.609704925 7.609704925 + 4.550000000 7.458312393 7.458312393 7.458312393 + 4.650000000 7.311042238 7.311042238 7.311042238 + 4.750000000 7.167806463 7.167806463 7.167806463 + 4.850000000 7.028514162 7.028514162 7.028514162 + 4.950000000 6.893072291 6.893072291 6.893072291 + 5.050000000 6.761386350 6.761386350 6.761386350 + 5.150000000 6.633360971 6.633360971 6.633360971 + 5.250000000 6.508900433 6.508900433 6.508900433 + 5.350000000 6.387909104 6.387909104 6.387909104 + 5.450000000 6.270291822 6.270291822 6.270291822 + 5.550000000 6.155954219 6.155954219 6.155954219 + 5.650000000 6.044803000 6.044803000 6.044803000 + 5.750000000 5.936746167 5.936746167 5.936746167 + 5.850000000 5.831693220 5.831693220 5.831693220 + 5.950000000 5.729555314 5.729555314 5.729555314 + 6.050000000 5.630245382 5.630245382 5.630245382 + 6.150000000 5.533678248 5.533678248 5.533678248 + 6.250000000 5.439770698 5.439770698 5.439770698 + 6.350000000 5.348441541 5.348441541 5.348441541 + 6.450000000 5.259611656 5.259611656 5.259611656 + 6.550000000 5.173204014 5.173204014 5.173204014 + 6.650000000 5.089143691 5.089143691 5.089143691 + 6.750000000 5.007357877 5.007357877 5.007357877 + 6.850000000 4.927775860 4.927775861 4.927775860 + 6.950000000 4.850329020 4.850329020 4.850329020 + 7.050000000 4.774950798 4.774950798 4.774950798 + 7.150000000 4.701576675 4.701576675 4.701576675 + 7.250000000 4.630144135 4.630144135 4.630144135 + 7.350000000 4.560592629 4.560592629 4.560592629 + 7.450000000 4.492863537 4.492863537 4.492863537 + 7.550000000 4.426900123 4.426900123 4.426900123 + 7.650000000 4.362647491 4.362647491 4.362647491 + 7.750000000 4.300052538 4.300052538 4.300052538 + 7.850000000 4.239063911 4.239063911 4.239063911 + 7.950000000 4.179631952 4.179631952 4.179631952 + 8.050000000 4.121708656 4.121708656 4.121708656 + 8.150000000 4.065247620 4.065247620 4.065247620 + 8.250000000 4.010203996 4.010203996 4.010203996 + 8.350000000 3.956534440 3.956534440 3.956534440 + 8.450000000 3.904197069 3.904197069 3.904197069 + 8.550000000 3.853151411 3.853151411 3.853151411 + 8.650000000 3.803358361 3.803358361 3.803358361 + 8.750000000 3.754780136 3.754780136 3.754780136 + 8.850000000 3.707380228 3.707380228 3.707380228 + 8.950000000 3.661123364 3.661123364 3.661123364 + 9.050000000 3.615975464 3.615975464 3.615975464 + 9.150000000 3.571903597 3.571903597 3.571903597 + 9.250000000 3.528875945 3.528875945 3.528875945 + 9.350000000 3.486861759 3.486861759 3.486861759 + 9.450000000 3.445831329 3.445831329 3.445831329 + 9.550000000 3.405755940 3.405755940 3.405755940 + 9.650000000 3.366607841 3.366607841 3.366607841 + 9.750000000 3.328360211 3.328360211 3.328360211 + 9.850000000 3.290987121 3.290987121 3.290987121 + 9.950000000 3.254463510 3.254463510 3.254463510 + 10.050000000 3.218765146 3.218765146 3.218765146 + 10.150000000 3.183868602 3.183868602 3.183868602 + 10.250000000 3.149751224 3.149751224 3.149751224 + 10.350000000 3.116391105 3.116391105 3.116391105 + 10.450000000 3.083767058 3.083767058 3.083767058 + 10.550000000 3.051858587 3.051858587 3.051858587 + 10.650000000 3.020645868 3.020645868 3.020645868 + 10.750000000 2.990109718 2.990109718 2.990109718 + 10.850000000 2.960231579 2.960231579 2.960231579 + 10.950000000 2.930993491 2.930993491 2.930993491 + 11.050000000 2.902378069 2.902378069 2.902378069 + 11.150000000 2.874368490 2.874368490 2.874368490 + 11.250000000 2.846948464 2.846948464 2.846948464 + 11.350000000 2.820102222 2.820102222 2.820102222 + 11.450000000 2.793814492 2.793814492 2.793814492 + 11.550000000 2.768070485 2.768070485 2.768070485 + 11.650000000 2.742855878 2.742855878 2.742855878 + 11.750000000 2.718156795 2.718156795 2.718156795 + 11.850000000 2.693959792 2.693959792 2.693959792 + 11.950000000 2.670251844 2.670251844 2.670251844 + 12.050000000 2.647020327 2.647020327 2.647020327 + 12.150000000 2.624253007 2.624253007 2.624253007 + 12.250000000 2.601938023 2.601938023 2.601938023 + 12.350000000 2.580063878 2.580063878 2.580063878 + 12.450000000 2.558619423 2.558619423 2.558619423 + 12.550000000 2.537593849 2.537593849 2.537593849 + 12.650000000 2.516976668 2.516976668 2.516976668 + 12.750000000 2.496757711 2.496757711 2.496757711 + 12.850000000 2.476927110 2.476927110 2.476927110 + 12.950000000 2.457475291 2.457475291 2.457475291 + 13.050000000 2.438392964 2.438392964 2.438392964 + 13.150000000 2.419671113 2.419671113 2.419671113 + 13.250000000 2.401300985 2.401300985 2.401300985 + 13.350000000 2.383274084 2.383274084 2.383274084 + 13.450000000 2.365582161 2.365582161 2.365582161 + 13.550000000 2.348217204 2.348217204 2.348217204 + 13.650000000 2.331171434 2.331171434 2.331171434 + 13.750000000 2.314437295 2.314437295 2.314437295 + 13.850000000 2.298007445 2.298007445 2.298007445 + 13.950000000 2.281874752 2.281874752 2.281874752 + 14.050000000 2.266032287 2.266032287 2.266032287 + 14.150000000 2.250473314 2.250473314 2.250473314 + 14.250000000 2.235191287 2.235191287 2.235191287 + 14.350000000 2.220179842 2.220179842 2.220179842 + 14.450000000 2.205432794 2.205432794 2.205432794 + 14.550000000 2.190944126 2.190944126 2.190944126 + 14.650000000 2.176707990 2.176707990 2.176707990 + 14.750000000 2.162718696 2.162718696 2.162718696 + 14.850000000 2.148970710 2.148970710 2.148970710 + 14.950000000 2.135458649 2.135458649 2.135458649 + 15.050000000 2.122177274 2.122177274 2.122177274 + 15.150000000 2.109121490 2.109121490 2.109121490 + 15.250000000 2.096286335 2.096286335 2.096286335 + 15.350000000 2.083666983 2.083666983 2.083666983 + 15.450000000 2.071258733 2.071258733 2.071258733 + 15.550000000 2.059057011 2.059057011 2.059057011 + 15.650000000 2.047057362 2.047057362 2.047057362 + 15.750000000 2.035255448 2.035255448 2.035255448 + 15.850000000 2.023647044 2.023647044 2.023647044 + 15.950000000 2.012228036 2.012228036 2.012228036 + 16.050000000 2.000994415 2.000994415 2.000994415 + 16.150000000 1.989942276 1.989942276 1.989942276 + 16.250000000 1.979067813 1.979067813 1.979067813 + 16.350000000 1.968367320 1.968367320 1.968367320 + 16.450000000 1.957837183 1.957837183 1.957837183 + 16.550000000 1.947473879 1.947473879 1.947473879 + 16.650000000 1.937273974 1.937273974 1.937273974 + 16.750000000 1.927234123 1.927234123 1.927234123 + 16.850000000 1.917351060 1.917351060 1.917351060 + 16.950000000 1.907621604 1.907621604 1.907621604 + 17.050000000 1.898042650 1.898042650 1.898042650 + 17.150000000 1.888611172 1.888611172 1.888611172 + 17.250000000 1.879324216 1.879324216 1.879324216 + 17.350000000 1.870178903 1.870178903 1.870178903 + 17.450000000 1.861172420 1.861172420 1.861172420 + 17.550000000 1.852302027 1.852302027 1.852302027 + 17.650000000 1.843565046 1.843565046 1.843565046 + 17.750000000 1.834958865 1.834958865 1.834958865 + 17.850000000 1.826480935 1.826480935 1.826480935 + 17.950000000 1.818128767 1.818128767 1.818128767 + 18.050000000 1.809899932 1.809899932 1.809899932 + 18.150000000 1.801792056 1.801792056 1.801792056 + 18.250000000 1.793802824 1.793802824 1.793802824 + 18.350000000 1.785929973 1.785929973 1.785929973 + 18.450000000 1.778171293 1.778171293 1.778171293 + 18.550000000 1.770524627 1.770524627 1.770524627 + 18.650000000 1.762987867 1.762987867 1.762987867 + 18.750000000 1.755558951 1.755558951 1.755558951 + 18.850000000 1.748235869 1.748235869 1.748235869 + 18.950000000 1.741016653 1.741016653 1.741016653 + 19.050000000 1.733899382 1.733899382 1.733899382 + 19.150000000 1.726882177 1.726882177 1.726882177 + 19.250000000 1.719963204 1.719963204 1.719963204 + 19.350000000 1.713140667 1.713140667 1.713140667 + 19.450000000 1.706412812 1.706412812 1.706412812 + 19.550000000 1.699777923 1.699777923 1.699777923 + 19.650000000 1.693234324 1.693234324 1.693234324 + 19.750000000 1.686780375 1.686780375 1.686780375 + 19.850000000 1.680414471 1.680414471 1.680414471 + 19.950000000 1.674135044 1.674135044 1.674135044 + 20.050000000 1.667940560 1.667940560 1.667940560 diff --git a/0_Si_bulk/7_optics/Ref/plot_script_epsilon_bands.png b/0_Si_bulk/7_optics/Ref/plot_script_epsilon_bands.png new file mode 100644 index 0000000..80547a7 Binary files /dev/null and b/0_Si_bulk/7_optics/Ref/plot_script_epsilon_bands.png differ diff --git a/0_Si_bulk/7_optics/Ref/plot_script_epsilon_kpts.png b/0_Si_bulk/7_optics/Ref/plot_script_epsilon_kpts.png new file mode 100644 index 0000000..21fa47c Binary files /dev/null and b/0_Si_bulk/7_optics/Ref/plot_script_epsilon_kpts.png differ diff --git a/0_Si_bulk/7_optics/Ref/plot_script_epsilon_kpts_unshifted.png b/0_Si_bulk/7_optics/Ref/plot_script_epsilon_kpts_unshifted.png new file mode 100644 index 0000000..9cc5e15 Binary files /dev/null and b/0_Si_bulk/7_optics/Ref/plot_script_epsilon_kpts_unshifted.png differ diff --git a/0_Si_bulk/7_optics/Ref/plot_script_pw2gw_kpts.png b/0_Si_bulk/7_optics/Ref/plot_script_pw2gw_kpts.png new file mode 100644 index 0000000..d6a5dba Binary files /dev/null and b/0_Si_bulk/7_optics/Ref/plot_script_pw2gw_kpts.png differ diff --git a/0_Si_bulk/7_optics/Ref/vanhove.png b/0_Si_bulk/7_optics/Ref/vanhove.png new file mode 100644 index 0000000..0851be9 Binary files /dev/null and b/0_Si_bulk/7_optics/Ref/vanhove.png differ diff --git a/0_Si_bulk/7_optics/Scripts/run_epsilon_bands b/0_Si_bulk/7_optics/Scripts/run_epsilon_bands new file mode 100755 index 0000000..780f117 --- /dev/null +++ b/0_Si_bulk/7_optics/Scripts/run_epsilon_bands @@ -0,0 +1,155 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +PREFIX="Si" + +#SAVE=EFermi-script.dat + +#-------------------------------------------------# +# self-consistent calculation +#-------------------------------------------------# + +IN_SCF=si_script.scf.in +OUT_SCF=si_script.scf.out + +cat > $IN_SCF << EOF +&CONTROL + calculation = "scf", + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + verbosity='high' + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 1 1 1 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN_SCF > $OUT_SCF" +$COMMAND < $IN_SCF > $OUT_SCF +echo -e "\tEnd: " `date` + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for nband in 5 8 12 16; do + +grid=16 + +# Use shifted grid for better convergence +#klist="$grid $grid $grid 0 0 0" +klist="$grid $grid $grid 1 1 1" +echo $klist + +TMP_OPT="./epsilon_script_b$nband" +mkdir -p $TMP_OPT +cp -r $TMP_DIR/$PREFIX.* $TMP_OPT/ +echo "SCF TMP_DIR $TMP_DIR" +ls $TMP_DIR +echo "NSCF TMP_OPT $TMP_OPT" +ls $TMP_OPT + +IN=si_script.nscf.epsilon.in +OUT=si_script.nscf.epsilon.out_b${nband} + +cat > $IN << EOF +&CONTROL + calculation = "nscf", + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_OPT", + verbosity='high' + wf_collect=.true. +/ +&SYSTEM + nosym=.true. + noinv=.true. + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = $nband +/ +&ELECTRONS + diago_full_acc=.true. + diago_thr_init=1.D-10 + diagonalization='david' + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x -npool 4" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` +mv $IN $OUT $TMP_OPT + +#-------------------------------------------------# +# epsilon.x calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# +IN_EPS=si_script.epsilon.in +OUT_EPS=si_script.epsilon.out_k${grid} +cat > $IN_EPS << EOF +&inputpp + calculation = "eps" + prefix = "$PREFIX", + outdir = "$TMP_OPT", +/ +&energy_grid + smeartype = "gauss" + intersmear = 0.1 + wmin = 0.05 + wmax = 20.05 + nw = 2001 +/ +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/epsilon.x" +echo -e "\t\t$COMMAND < $IN_EPS > $OUT_EPS" +$COMMAND < $IN_EPS > $OUT_EPS +echo -e "\tEnd: " `date` +mv $IN_EPS $OUT_EPS $TMP_OPT + +mv *.dat $TMP_OPT + +done + diff --git a/0_Si_bulk/7_optics/Scripts/run_epsilon_kpts b/0_Si_bulk/7_optics/Scripts/run_epsilon_kpts new file mode 100755 index 0000000..d35577a --- /dev/null +++ b/0_Si_bulk/7_optics/Scripts/run_epsilon_kpts @@ -0,0 +1,154 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +PREFIX="Si" + +#SAVE=EFermi-script.dat + +#-------------------------------------------------# +# self-consistent calculation +#-------------------------------------------------# + +IN_SCF=si_script.scf.in +OUT_SCF=si_script.scf.out + +cat > $IN_SCF << EOF +&CONTROL + calculation = "scf", + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + verbosity='high' + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 1 1 1 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN_SCF > $OUT_SCF" +$COMMAND < $IN_SCF > $OUT_SCF +echo -e "\tEnd: " `date` + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for grid in 8 16 32; do + +# Use shifted grid for better convergence +klist="$grid $grid $grid 0 0 0" +#klist="$grid $grid $grid 1 1 1" +echo $klist + +TMP_OPT="./epsilon_script_k${grid}_unshifted" +mkdir -p $TMP_OPT +cp -r $TMP_DIR/$PREFIX.* $TMP_OPT/ +echo "TMP_DIR $TMP_DIR" +ls $TMP_DIR +echo "TMP_OPT $TMP_OPT" +ls $TMP_OPT + +IN=si_script.nscf.epsilon.in +OUT=si_script.nscf.epsilon.out_k${grid} + +cat > $IN << EOF +&CONTROL + calculation = "nscf", + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_OPT", + verbosity='high' + wf_collect=.true. +/ +&SYSTEM + nosym=.true. + noinv=.true. + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 12 +/ +&ELECTRONS + diago_full_acc=.true. + diago_thr_init=1.D-10 + diagonalization='david' + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x -npool 4" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +mv $IN $OUT $TMP_OPT + +#-------------------------------------------------# +# epsilon.x calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# +IN_EPS=si_script.epsilon.in +OUT_EPS=si_script.epsilon.out_k${grid} +cat > $IN_EPS << EOF +&inputpp + calculation = "eps" + prefix = "$PREFIX", + outdir = "$TMP_OPT", +/ +&energy_grid + smeartype = "gauss" + intersmear = 0.1 + wmin = 0.05 + wmax = 20.05 + nw = 2001 +/ +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/epsilon.x" +echo -e "\t\t$COMMAND < $IN_EPS > $OUT_EPS" +$COMMAND < $IN_EPS > $OUT_EPS +echo -e "\tEnd: " `date` + +mv $IN_EPS $OUT_EPS $TMP_OPT +mv *.dat $TMP_OPT + +done + diff --git a/0_Si_bulk/7_optics/Scripts/run_plots_epsilon_bands b/0_Si_bulk/7_optics/Scripts/run_plots_epsilon_bands new file mode 100755 index 0000000..ef6e0b5 --- /dev/null +++ b/0_Si_bulk/7_optics/Scripts/run_plots_epsilon_bands @@ -0,0 +1,45 @@ +#!/usr/bin/env bash + +SAVE=plot_script_epsilon_bands + +cat > ${SAVE}.gnu < ${SAVE}.gnu < ${SAVE}.gnu < ${SAVE}.gnu < $IN_SCF << EOF +&CONTROL + calculation = "scf", + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + verbosity='high' + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + force_symmorphic=.TRUE. + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +$klist +EOF + +#echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN_SCF > $OUT_SCF" +$COMMAND < $IN_SCF > $OUT_SCF +#echo -e "\tEnd: " `date` + +# Check the VBM/CBM +echo "SCF calculation" > $SAVE +awk -v grid="$klist" '/number of k points/{kpt=$5} /highest/{printf("Grid %s K-points: %-8i Band edges %8.4f %8.4f Gap %8.4f\n", grid, kpt, $7,$8,$8-$7)}' $OUT_SCF >> $SAVE +echo "NSCF calculation" >> $SAVE + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for grid in 8 16 32 48; do + +# Use shifted grid for better convergence of optical spectra +#klist="$grid $grid $grid 0 0 0" +klist="$grid $grid $grid 1 1 1" + +TMP_OPT="./pw2gw_script_k$grid" +mkdir -p $TMP_OPT +cp -r $TMP_DIR/$PREFIX.* $TMP_OPT/ + +IN=si_script.nscf.pw2gw.in +OUT=si_script.nscf.pw2gw.out_k${grid} + +cat > $IN << EOF +&CONTROL + calculation = "nscf", + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_OPT", + verbosity='high' + wf_collect=.true. +/ +&SYSTEM +! nosym=.true. +! noinv=.true. + force_symmorphic=.TRUE. + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 12 +/ +&ELECTRONS + diago_full_acc=.true. + diago_thr_init=1.D-10 + diagonalization='david' + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +$klist +EOF + +#echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +#echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo "NSCF $klist" +#echo -e "\tEnd: " `date` + +# Check the VBM/CBM +awk -v grid="$klist" '/number of k points/{kpt=$5} /highest/{printf("Grid %s K-points: %-8i Band edges %8.4f %8.4f Gap %8.4f\n", grid, kpt, $7,$8,$8-$7)}' $OUT >> $SAVE +mv $IN $OUT $TMP_OPT + +#-------------------------------------------------# +# pw2gw.x calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# +IN_EPS=si_script.pw2gw.in +OUT_EPS=si_script.pw2gw.out_k${grid} +cat > $IN_EPS << EOF +&inputpp + prefix = "$PREFIX", + outdir = "$TMP_OPT", + Emin=0.0 + Emax=20.0 + DeltaE=0.01 +/ +EOF + +#echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw2gw.x" +#echo -e "\t\t$COMMAND < $IN_EPS > $OUT_EPS" +$COMMAND < $IN_EPS > $OUT_EPS +echo "PW2GW $klist" +#echo -e "\tEnd: " `date` + +mv *.dat $TMP_OPT +mv $IN_EPS $OUT_EPS $TMP_OPT +rm matrixelements + +#-------------------------------------------------# +# DOS calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# + +if [ $CALC_DOS ] ; then + +IN=si_script.dos.in +OUT=si_script.dos.out +FILDOS=si_script.dos-kgrid${grid}.dat + +# DOS without tetrahedra +cat > $IN << EOF + &dos + prefix = "$PREFIX", + outdir = "$TMP_OPT", + fildos="$FILDOS", + degauss=0.01 + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / +EOF + +#echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/dos.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo +#echo -e "\tEnd: " `date` + +#awk '/EFermi/{print "DOS, EFermi= "$9}' $FILDOS >> $SAVE + +#-------------------------------------------------# +# DOS calculation, with tetrahedra +#-------------------------------------------------# + +IN=si_script.dos-tetra.in +OUT=si_script.dos-tetra.out +FILDOS=si_script.dos-tetra-kgrid${grid}.dat + +# DOS with tetrahedra +cat > $IN << EOF + &dos + prefix = "$PREFIX", + outdir = "$TMP_OPT", + bz_sum="tetrahedra" + fildos="$FILDOS", + Emin=-10.0, Emax=20.0, DeltaE=0.1 + / +EOF + +#echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/dos.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +echo +$COMMAND < $IN > $OUT +#echo -e "\tEnd: " `date` + +fi + +done + +awk '/EFermi/{print "DOS tetra, EFermi= "$9}' $FILDOS >> $SAVE + +echo "Run completed at: " `date` + +echo "Now launch the run_plots script." + +exit + + + + diff --git a/0_Si_bulk/7_optics/si.epsilon.in b/0_Si_bulk/7_optics/si.epsilon.in new file mode 100644 index 0000000..e3bdbda --- /dev/null +++ b/0_Si_bulk/7_optics/si.epsilon.in @@ -0,0 +1,12 @@ +&inputpp + calculation = "eps" + prefix = "Si", + outdir = "./tmp_epsilon", +/ +&energy_grid + smeartype = "gauss" + intersmear = 0.1 + wmin = 0.05 + wmax = 20.05 + nw = 201 +/ diff --git a/0_Si_bulk/7_optics/si.nscf-epsilon.in b/0_Si_bulk/7_optics/si.nscf-epsilon.in new file mode 100644 index 0000000..7697b7a --- /dev/null +++ b/0_Si_bulk/7_optics/si.nscf-epsilon.in @@ -0,0 +1,31 @@ +&CONTROL + calculation = "nscf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp_epsilon", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. + verbosity='high' +/ +&SYSTEM + nosym=.true. + noinv=.true. + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 0 0 0 diff --git a/0_Si_bulk/7_optics/si.nscf-pw2gw.in b/0_Si_bulk/7_optics/si.nscf-pw2gw.in new file mode 100644 index 0000000..c3a154b --- /dev/null +++ b/0_Si_bulk/7_optics/si.nscf-pw2gw.in @@ -0,0 +1,28 @@ +&CONTROL + calculation = "nscf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp_pw2gw", + tprnfor = .true. + wf_collect=.true. + verbosity='high' +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 10 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 0 0 0 diff --git a/0_Si_bulk/7_optics/si.pw2gw.in b/0_Si_bulk/7_optics/si.pw2gw.in new file mode 100644 index 0000000..ae179bb --- /dev/null +++ b/0_Si_bulk/7_optics/si.pw2gw.in @@ -0,0 +1,7 @@ +&inputpp + prefix = "Si", + outdir = "./tmp_pw2gw", + Emin=0.0 + Emax=20.0 + DeltaE=0.1 +/ diff --git a/0_Si_bulk/7_optics/si.scf-epsilon.in b/0_Si_bulk/7_optics/si.scf-epsilon.in new file mode 100644 index 0000000..87f852b --- /dev/null +++ b/0_Si_bulk/7_optics/si.scf-epsilon.in @@ -0,0 +1,27 @@ +&CONTROL + calculation = "scf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp_epsilon", + verbosity = "high" + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 1 1 1 diff --git a/0_Si_bulk/7_optics/si.scf-pw2gw.in b/0_Si_bulk/7_optics/si.scf-pw2gw.in new file mode 100644 index 0000000..f804618 --- /dev/null +++ b/0_Si_bulk/7_optics/si.scf-pw2gw.in @@ -0,0 +1,27 @@ +&CONTROL + calculation = "scf", + prefix = "Si", + pseudo_dir = "../../Pseudo", + outdir = "./tmp_pw2gw", + verbosity = "high" + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 10.21, + nat = 2, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Si 28.086 Si.pz-vbc.UPF +ATOMIC_POSITIONS {alat} + Si 0.00 0.00 0.00 + Si 0.25 0.25 0.25 +K_POINTS {automatic} +8 8 8 1 1 1 diff --git a/0_Si_bulk/5_DOS+opt/README.md b/0_Si_bulk/9_OLD_DOS_opt_scripting/README.md similarity index 100% rename from 0_Si_bulk/5_DOS+opt/README.md rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/README.md diff --git a/0_Si_bulk/5_DOS+opt/Ref/DOS_convergence.pdf b/0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/DOS_convergence.pdf similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Ref/DOS_convergence.pdf rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/DOS_convergence.pdf diff --git a/0_Si_bulk/5_DOS+opt/Ref/eps_bnd_convergence.pdf b/0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/eps_bnd_convergence.pdf similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Ref/eps_bnd_convergence.pdf rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/eps_bnd_convergence.pdf diff --git a/0_Si_bulk/5_DOS+opt/Ref/eps_kpt_convergence.pdf b/0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/eps_kpt_convergence.pdf similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Ref/eps_kpt_convergence.pdf rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/eps_kpt_convergence.pdf diff --git a/0_Si_bulk/5_DOS+opt/Ref/eps_kpt_convergence_broad.pdf b/0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/eps_kpt_convergence_broad.pdf similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Ref/eps_kpt_convergence_broad.pdf rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/eps_kpt_convergence_broad.pdf diff --git a/0_Si_bulk/5_DOS+opt/Ref/kpt_10_0.1_epsTOT.dat b/0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/kpt_10_0.1_epsTOT.dat similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Ref/kpt_10_0.1_epsTOT.dat rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/kpt_10_0.1_epsTOT.dat diff --git a/0_Si_bulk/5_DOS+opt/Ref/kpt_15_0.1_epsTOT.dat b/0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/kpt_15_0.1_epsTOT.dat similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Ref/kpt_15_0.1_epsTOT.dat rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/kpt_15_0.1_epsTOT.dat diff --git a/0_Si_bulk/5_DOS+opt/Ref/kpt_20_0.1_epsTOT.dat b/0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/kpt_20_0.1_epsTOT.dat similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Ref/kpt_20_0.1_epsTOT.dat rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/kpt_20_0.1_epsTOT.dat diff --git a/0_Si_bulk/5_DOS+opt/Ref/kpt_5_0.1_epsTOT.dat b/0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/kpt_5_0.1_epsTOT.dat similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Ref/kpt_5_0.1_epsTOT.dat rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Ref/kpt_5_0.1_epsTOT.dat diff --git a/0_Si_bulk/5_DOS+opt/Si.bnd_10.nscf.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_10.nscf.in similarity index 95% rename from 0_Si_bulk/5_DOS+opt/Si.bnd_10.nscf.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_10.nscf.in index f8ecaf0..241eced 100644 --- a/0_Si_bulk/5_DOS+opt/Si.bnd_10.nscf.in +++ b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_10.nscf.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/5_DOS+opt/Si.bnd_15.nscf.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_15.nscf.in similarity index 95% rename from 0_Si_bulk/5_DOS+opt/Si.bnd_15.nscf.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_15.nscf.in index 09e14bb..6a7f19c 100644 --- a/0_Si_bulk/5_DOS+opt/Si.bnd_15.nscf.in +++ b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_15.nscf.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/5_DOS+opt/Si.bnd_5.nscf.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_5.nscf.in similarity index 95% rename from 0_Si_bulk/5_DOS+opt/Si.bnd_5.nscf.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_5.nscf.in index 7c2b18a..7ce2fa9 100644 --- a/0_Si_bulk/5_DOS+opt/Si.bnd_5.nscf.in +++ b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.bnd_5.nscf.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/5_DOS+opt/Si.dos.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.dos.in similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Si.dos.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.dos.in diff --git a/0_Si_bulk/5_DOS+opt/Si.kpt_10.nscf.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_10.nscf.in similarity index 95% rename from 0_Si_bulk/5_DOS+opt/Si.kpt_10.nscf.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_10.nscf.in index 3d1fbfb..583d333 100644 --- a/0_Si_bulk/5_DOS+opt/Si.kpt_10.nscf.in +++ b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_10.nscf.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/5_DOS+opt/Si.kpt_15.nscf.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_15.nscf.in similarity index 95% rename from 0_Si_bulk/5_DOS+opt/Si.kpt_15.nscf.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_15.nscf.in index 58139ac..21f3dd5 100644 --- a/0_Si_bulk/5_DOS+opt/Si.kpt_15.nscf.in +++ b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_15.nscf.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/5_DOS+opt/Si.kpt_20.nscf.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_20.nscf.in similarity index 95% rename from 0_Si_bulk/5_DOS+opt/Si.kpt_20.nscf.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_20.nscf.in index be10042..4ba3c12 100644 --- a/0_Si_bulk/5_DOS+opt/Si.kpt_20.nscf.in +++ b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_20.nscf.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/5_DOS+opt/Si.kpt_5.nscf.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_5.nscf.in similarity index 95% rename from 0_Si_bulk/5_DOS+opt/Si.kpt_5.nscf.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_5.nscf.in index ea4c1b2..782b0b7 100644 --- a/0_Si_bulk/5_DOS+opt/Si.kpt_5.nscf.in +++ b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.kpt_5.nscf.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/5_DOS+opt/Si.pw2gw.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.pw2gw.in similarity index 100% rename from 0_Si_bulk/5_DOS+opt/Si.pw2gw.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.pw2gw.in diff --git a/0_Si_bulk/5_DOS+opt/Si.scf.in b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.scf.in similarity index 95% rename from 0_Si_bulk/5_DOS+opt/Si.scf.in rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/Si.scf.in index 8c4873a..c436ddd 100644 --- a/0_Si_bulk/5_DOS+opt/Si.scf.in +++ b/0_Si_bulk/9_OLD_DOS_opt_scripting/Si.scf.in @@ -22,7 +22,7 @@ / ATOMIC_SPECIES Si 28.086 Si.pz-vbc.UPF -ATOMIC_POSITIONS +ATOMIC_POSITIONS {alat} Si 0.00 0.00 0.00 Si 0.25 0.25 0.25 K_POINTS {automatic} diff --git a/0_Si_bulk/5_DOS+opt/dos.gnu b/0_Si_bulk/9_OLD_DOS_opt_scripting/dos.gnu similarity index 100% rename from 0_Si_bulk/5_DOS+opt/dos.gnu rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/dos.gnu diff --git a/0_Si_bulk/5_DOS+opt/eps_bnd.gnu b/0_Si_bulk/9_OLD_DOS_opt_scripting/eps_bnd.gnu similarity index 100% rename from 0_Si_bulk/5_DOS+opt/eps_bnd.gnu rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/eps_bnd.gnu diff --git a/0_Si_bulk/5_DOS+opt/eps_kpt.gnu b/0_Si_bulk/9_OLD_DOS_opt_scripting/eps_kpt.gnu similarity index 100% rename from 0_Si_bulk/5_DOS+opt/eps_kpt.gnu rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/eps_kpt.gnu diff --git a/0_Si_bulk/5_DOS+opt/functions b/0_Si_bulk/9_OLD_DOS_opt_scripting/functions similarity index 100% rename from 0_Si_bulk/5_DOS+opt/functions rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/functions diff --git a/0_Si_bulk/5_DOS+opt/run_broad b/0_Si_bulk/9_OLD_DOS_opt_scripting/run_broad similarity index 100% rename from 0_Si_bulk/5_DOS+opt/run_broad rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/run_broad diff --git a/0_Si_bulk/5_DOS+opt/run_dos+opt b/0_Si_bulk/9_OLD_DOS_opt_scripting/run_dos+opt similarity index 100% rename from 0_Si_bulk/5_DOS+opt/run_dos+opt rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/run_dos+opt diff --git a/0_Si_bulk/5_DOS+opt/run_plot b/0_Si_bulk/9_OLD_DOS_opt_scripting/run_plot similarity index 100% rename from 0_Si_bulk/5_DOS+opt/run_plot rename to 0_Si_bulk/9_OLD_DOS_opt_scripting/run_plot diff --git a/0_Si_bulk/Docs/fcc_brillouin.png b/0_Si_bulk/Docs/fcc_brillouin.png deleted file mode 100644 index 993bbaa..0000000 Binary files a/0_Si_bulk/Docs/fcc_brillouin.png and /dev/null differ diff --git a/0_Si_bulk/README.md b/0_Si_bulk/README.md index 3f48b8b..f3582d3 100644 --- a/0_Si_bulk/README.md +++ b/0_Si_bulk/README.md @@ -1,23 +1,38 @@ # Silicon bulk (0_Si_bulk) -Example on how to run basic DFT calculation on a well known system such as Si - -## Purpose - 1. Construct an input file for a choosen system and visualize it using xcrysden - 2. Run a simple self-consistent calculation using pw.x - 3. Estimate the kinetic cutoff convergency - 4. Determine the theoretical lattice parameter - 5. Calculate a charge density and visualize it using XCrySDen - 6. Generate a high-symmetry k-path using xcrysden and calculate a band structure - 7. Calculate the density of states(DOS) and optical properties(independent particle approximation) and show the convergence over the number +Example on how to run basic DFT calculations on a well known system: bulk silicon ## Running the exercise - 1. Look at the file Docs/DFT1.pdf for a detailed tutorial on 'pw.x' input files. - The documentation for the input cards can be found - - Online by searching for "pw.x input" ([Link](http://web.mit.edu/espresso_v6.1/i386_linux26/qe-6.1/Doc/INPUT_PW.html)) - - In the QE source folder by opening the file 'PW/Doc/INPUT_PW.html' - 2. Look at the input file '0_Si_bulk/0_cutoff/si.scf-manual.in'. + Enter each sub-directory in numerical order, and follow the detailed instructions in each README file. + - [0_cutoff](0_cutoff) + - View an input file for a simple crystal and visualize it using xcrysden. + - Run a simple self-consistent calculation using pw.x + - Determine the convergence with respect to the kinetic energy cutoff + - [1_kpoints](1_kpoints) + - Determine the convergence with respect to the k-point mesh + - [2_alat](2_alat) + - Determine the theoretical lattice parameter + - [3_charge](3_charge) + - Calculate a charge density and visualize it using XCrySDen + - [4_bandstructure](4_bandstructure) + - Calculate a band structure using a non-self-consistent calculation + - [5_DOS](5_DOS) + - Calculate the density of states (DOS) using different BZ integration schemes + - [6_DOS_opt_scripting](6_DOS_opt_scripting) + - Calculate the DOS and optical properties within the independent particle approximation (Older tutorial) + +## Documentation + 1. Follow the detailed instructions in the README files + 2. Look at the input file '0_Si_bulk/0_cutoff/si.scf.in'. The comments denoted by ! explain the input cards used which are found in almost any pw.x input - 3. Run the example in each sub-directory following the numeric ordering + 3. Input files for quantum-ESPRESSO are described in + - [INPUT_PW](https://www.quantum-espresso.org/Doc/INPUT_PW.html) + - [INPUT_PP](https://www.quantum-espresso.org/Doc/INPUT_PP.html) + - [INPUT_BANDS](https://www.quantum-espresso.org/Doc/INPUT_BANDS.html) + - [INPUT_DOS](https://www.quantum-espresso.org/Doc/INPUT_DOS.html) + - [INPUT_PROJWFC](https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html) + - [everything else](https://www.quantum-espresso.org/resources/users-manual/input-data-description) + + 4. Look at the files Docs/*.pdf for some more descriptive slides. diff --git a/0_water/0_start/Files/H2O.scf.in b/0_water/0_start/Files/H2O.scf.in new file mode 100755 index 0000000..9f5c371 --- /dev/null +++ b/0_water/0_start/Files/H2O.scf.in @@ -0,0 +1,28 @@ +&CONTROL + calculation = "scf", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 6, + ecutwfc = 40 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.3 4.0 3.3 +O 4.0 4.0 4.0 +H 4.7 4.0 3.3 +K_POINTS {Gamma} diff --git a/0_water/0_start/H2O.scf.in b/0_water/0_start/H2O.scf.in new file mode 100755 index 0000000..ee68b76 --- /dev/null +++ b/0_water/0_start/H2O.scf.in @@ -0,0 +1,28 @@ +&CONTROL + calculation = "scf", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 8, + ecutwfc = 40 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.3 4.0 3.3 +O 4.0 4.0 4.0 +H 4.7 4.0 3.3 +K_POINTS {Gamma} diff --git a/0_water/0_start/README.md b/0_water/0_start/README.md new file mode 100644 index 0000000..a5c5b28 --- /dev/null +++ b/0_water/0_start/README.md @@ -0,0 +1,196 @@ +# The water molecule: basic calculation + +In this first tutorial we consider a familiar system: the water (H2O) molecule. +We will show how to set up a simple input file to compute the ground state electronic properties with quantum-ESPRESSO. + + + +## Outline +1. Input file for a simple molecule +2. Visualize the system with XCrysDen +3. Run the code +4. Understand the output: number of electrons, bands, HOMO-LUMO gap, symmetries + +### Input file + +For this tutorial we will work in the '0_start' folder: +``` +% cd 0_water/0_start +``` +1.First look at the provided 'H2O.scf.in' file. +In any calculation, the first thing we need to know is the number and type of atoms. +For the water molecule, that's easy: 2 hydrogens and 1 oxygen, so 3 atoms of 2 different types, +defined inside the &SYSTEM namelist: +``` +% cat H2O.scf.in +[...] +&SYSTEM +ntyp = 2, +nat = 3, +/ +[...] +``` + +2. To simulate an isolated molecule, we place it in a large empty box. Later we will examine in more detail what size and form the box must take (bear in mind we have a periodic supercell, not an isolated box!), but for now let's just take a cubic box of length about 8 A. We can do this by explicitly defining the three orthogonal lattice vectors in an "input card" called `CELL_PARAMETERS` together with `ibrav = 0`: +``` +% cat H2O.scf.in +ibrav = 0, +[...] +CELL_PARAMETERS {angstrom} +8.0 0.0 0.0 +0.0 8.0 0.0 +0.0 0.0 8.0 +[...] +``` +An alternative way to define a cubic cell is by setting `ibrav=1`, which defines a simple cubic Bravais lattice, and defining the cell length `A` in Angstrom: +``` +ibrav = 1, +A = 8.0 +``` +In this case, the `CELL_PARAMETERS` block should not also be present, otherwise the code will complain. + +3. Let's now define a *starting* geometry for our water molecule. +We know that water is not linear, like CO2, but is bent. For simplicity, let's assume an internal angle of 90 degrees. +How long are the H-O bonds? Typical covalent/ionic bond lengths are in the 1-2 angstrom range: let's assume the bond length is about 1 A. +We also know the molecule is symmetric, so let's set it up like an inverted "V" shape, with the O atom in the middle of the cell, and the molecule in the X-Z plane. (This choice is not crucial, but has some advantages - and is the usual way the water molecule is represented.) +The atomic coordinates are written in units of Angstrom in an `ATOMIC_POSITIONS` input card: +``` +ATOMIC_POSITIONS {angstrom} +H 3.3 4.0 4.7 +O 4.0 4.0 4.0 +H 4.7 4.0 4.7 +``` +The other settings in the input file we will explain later. + +### Visualization + +4. Let's now visualize our input file using `xcrysden`. +``` +% xcrysden --pwi H2O.scf.in +``` +Here `--pwi` means "PWscf input file format". (You can also choose to read a PWscf input file from XcrysDen main menu). +Click OK until you see the molecule inside a box: zoom in, rotate it, play with the menu options. + + + +When ready, measure the *bond length* and the *internal angle* using the tools below the image, and check they are consistent with the initial choices above. + +### Run the code + +5. If everything looks good, we can run a first simulation with quantum-ESPRESSO. In the `&CONTROL` namelist we set the type of calculation we want: +``` + calculation = "scf", +``` +For now, let's just calculate some basic ground state properties for water in this approximate water geometry. To launch the code, type: +``` +% pw.x < H2O.scf.in [ENTER] +[...] +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +``` +Launched in this way the output is written quickly to screen. You can scroll back to read the lines, or run it again and redirect the output to a file, e.g. +``` +% pw.x < H2O.scf.in > H2O.scf.out +% less H2O.scf.out +``` +If you have a parallel (MPI) environment set up correctly on your computer, you can also launch the run on several processors: +``` +% mpirun -np 2 pw.x < H2O.scf.in > H2O.scf.out +``` + +### Examine the output + +6. Inspect the output file. The beginning reports the information about the system (number of atoms, lattice vectors, bands, etc), and the end of the file shows the self-consistent calculation of the ground state (total energy, eigenvalues, etc). + + +> [!TIP] +> **Always** confirm that the calculation terminated correctly by checking the PWscf output file. For an SCF calculation you should see messages like: +> ``` +> ! total energy = -34.30122626 Ry +> convergence has been achieved in X iterations +> ``` + + +Find, or calculate, the following information (before checking the answers!): + +* The number of electrons +* The number of energy levels/bands +* The number of symmetries +* How much RAM is needed +* The HOMO-LUMO gap +* The total energy +* The number of iterations needed to converge +* The time taken for the calculation + + +
+ Answers (click to expand) + +* There are **8 electrons** in our system. This is a little surprising, because O has 8 electrons in total, and H has 1, so we might expect 10 electrons. However, the 1s2 electrons in the O atom are accounted for in the pseudopotential, and we only consider the valence electrons (6 for O: 1s²2s²2p⁴, and 1 for each H: 1s1). + +``` +% grep "total energy" H2O.scf.out +%grep scf H2O.scf.out +``` + +* There are **6 states** in our calculation. This was defined in the input file (`nbnd = 6`). +The default value for an insulator is nelec/2 = number of occupied states (here, 4). We chose 6 explicitly in order to calculate the first empty states as well. + +* The water molecule has **four** symmetry elements: the identity _E_, a twofold rotation axis C_2, and two vertical reflection planes sigma_{v}(xz) and sigma_{v}(yz). +These elements correspond to the four symmetry operations of the molecule, which define its C_{2v} point group. + +* The calculation needs about **50 MB of RAM**. +``` +Estimated max dynamical RAM per process > 50.83 MB` +``` + +* The HOMO-LUMO gap is **5.91 eV**. You can calculate this by inspecting the eigenvalues, or direcly from the line +``` +highest occupied, lowest unoccupied level (ev): -6.9983 -1.0880 +``` +For comparison, the experimental value is 6.3eV. +There is no _Fermi level_ reported if the system is an insulator/semiconductor. + +* The **_final_ total energy** is reported in Rydberg atomic units (1 Ry = 13.6057eV = 0.5 Ha). +``` +! total energy = -34.04117898 Ry +``` +Note that it's easy to search for the final total energy value using grep: +``` +% grep ! H2O.scf.out +``` +Also note that this value is, on its own, meaningless. + +* The self-consistent field (SCF) loop took **6 iterations** to converge. You can track its progress towards convergence by grepping the total energy and its error (precision) at each iteration: +``` +% grep "total energy" H2O.scf.out +% grep scf H2O.scf.out +``` + +* The calculation sook **about a second** (the exact value will depend on your computer) : +``` +PWSCF : 0.68s CPU 0.75s WALL +``` +There are two timing values reported. The _CPU time_ is the calculation time according to the CPU, and can change with the number of processors. +The _WALL time_, is the "Wall clock" time and is the total run time, including time taken reading and writing to disk. + +You can also deduce it from the start and end times of the calculation: +``` +0_start % grep -e "starts on" -e "terminated on" pw.out +Program PWSCF v.6.7MaX starts on 29Oct2025 at 10: 7:20 +This run was terminated on: 10: 7:20 29Oct2025 +``` + +
+ +Do any of these values surprise you? + + +That's the basic idea of running PWSCF! +Next, let's run the calculation properly, and compute some observable quantities. + +### Further information +1. PWscf input file parameters web page [Link](https://www.quantum-espresso.org/Doc/INPUT_PW.html) +2. Point group symmetries of water [Link](https://chem.libretexts.org/Bookshelves/Inorganic_Chemistry/Inorganic_Chemistry_(LibreTexts)/04%3A_Symmetry_and_Group_Theory/4.03%3A_Properties_and_Representations_of_Groups/4.3.02%3A_Representations_of_Point_Groups) + diff --git a/0_water/0_start/Ref/water-xc.png b/0_water/0_start/Ref/water-xc.png new file mode 100644 index 0000000..3a7ae07 Binary files /dev/null and b/0_water/0_start/Ref/water-xc.png differ diff --git a/0_water/0_start/Ref/water.png b/0_water/0_start/Ref/water.png new file mode 100644 index 0000000..b6f7a69 Binary files /dev/null and b/0_water/0_start/Ref/water.png differ diff --git a/0_water/1_cutoff/Files/H2O.scf.in b/0_water/1_cutoff/Files/H2O.scf.in new file mode 100755 index 0000000..2f670f7 --- /dev/null +++ b/0_water/1_cutoff/Files/H2O.scf.in @@ -0,0 +1,28 @@ +&CONTROL + calculation = "scf", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 8, + ecutwfc = 10 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.3 4.0 3.3 +O 4.0 4.0 4.0 +H 4.7 4.0 3.3 +K_POINTS {Gamma} diff --git a/0_water/1_cutoff/H2O.scf.in b/0_water/1_cutoff/H2O.scf.in new file mode 100755 index 0000000..2f670f7 --- /dev/null +++ b/0_water/1_cutoff/H2O.scf.in @@ -0,0 +1,28 @@ +&CONTROL + calculation = "scf", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 8, + ecutwfc = 10 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.3 4.0 3.3 +O 4.0 4.0 4.0 +H 4.7 4.0 3.3 +K_POINTS {Gamma} diff --git a/0_water/1_cutoff/README.md b/0_water/1_cutoff/README.md new file mode 100644 index 0000000..3ad0c09 --- /dev/null +++ b/0_water/1_cutoff/README.md @@ -0,0 +1,154 @@ +# Convergence of the basis set (kinetic energy cutoff) + +In quantum-ESPRESSO, and other codes that use plane-waves as a basis set (e.g. VASP,Abinit,Castep), the (pseudo-) wavefunction is expanded over a set of plane-waves (G-vectors): + + + +In principle one should use an infinite number of G-vectors. In practice, one truncates this expansion at some point, by including G-vectors up to some **|Gmax|**. However, instead of working in terms of **|Gmax|**, it is more useful to talk in terms of energy - specifically, the _kinetic energy_. +The reason is that, for the same required precision, the same energy cutoff can be specified even if the cell size changes. + +Using the expression for the kinetic energy of a planewave with wavevector |k+G| (you should be able to derive this!), we define the cutoff as the following: + + + +whereby we keep all G-vectors that satisfy this expression. +In quantum-ESPRESSO, this Ecut is determined by the parameter `ecutwfc`. + +Thus, we need to perform convergence tests to find an appropriate value of `ecutwfc`. +Determining this cut-off point is a crucial **first step** in any DFT calculation. + +What cutoff to use depends on many factors, including: +* What elements are present (heavy/light/d-shells?) +* The pseudopotential choice (how many valence electrons?) +* What precision is required (what are you calculating?) +* The computational cost (what resources do you have?) + + +## Outline +1. Converge the kinetic energy cutoff with respect to the total energy +2. Converge the kinetic energy cutoff with respect to some observable +3. Understand the cutoff vs G-vector relation + +## Running the exercise +For this tutorial we will work in the '1_cutoff' folder. From '0_start': +``` +% cd ../1_cutoff +``` + +1. We take again our H2O.scf.in input file. Remember, the geometry is still only a guess: nonetheless, it does not affect the following convergence study. In this file, the cutoff is set to a starting value of 10Ry. + +Run the SCF calculation, redirecting the output to a file: +``` +% pw.x < H2O.scf.in > H2O.scf.out_10Ry [or] +% mpirun -np 2 pw.x < H2O.scf.in > H2O.scf.out_10Ry +``` +2. Repeat step 1 and change each time the value of `ecutwfc` from 10 up to 100 Ry in steps of 10 Ry. + +Modify (edit with `vi` or your preferred editor) the 'H2O.scf.in' file and change `ecutwfc = 10` to `ecutwfc = 20`. + +You can also make this change directly to the original input file using the `sed` command to replace the first occurrence of '10' with '20': +``` +sed -e 's/10/20/' H2O.scf.in +``` +Run the calculation, making sure to change the name of the _output_ file each time (so as to not overwrite it). +``` +% pw.x < H2O.scf.in > H2O.scf.out_20Ry +``` +Repeat for 10,20,30...100 Ry. +``` +[...] +% pw.x < H2O.scf.in > H2O.scf.out_100Ry +``` + +### Analyse the total energy + +3. Use `grep` to extract the final total energy from all files in one command using the wildcard * +``` +% grep -e '!' *out*Ry +H2O.scf.out_10Ry:! total energy = -15.77444885 Ry +H2O.scf.out_20Ry:! total energy = -15.97444885 Ry +[...] +``` +Copy and paste the cutoff energies and total energies into a 2 column file (Ecut,Etot) called 'Etot_vs_Ecut.dat' and plot it to see if you have reached convergence. +``` +gnuplot> plot "Etot_vs_Ecut.dat" w l +``` + + +At what cutoff do you think the total energy is converged? You might say "70Ry" based on where the graph _looks_ flat. But it's not flat! The total energy decreases monotonically with the cutoff (i.e. as the basis set gets more complete). You can see this in the log plot on the right. + +So, you should decide on some numerical threshold. 1mRy? 1meV? Per atom, or per formula unit? + +In short, the total energy is not a good criterion to use for testing convergence. In principle you should carry out convergence for the _physical property_ you are interested in. + +> [!TIP] +> The cutoff will be determined by the 'hardest' pseudopotential used: in this case the oxygen. + +### Analyse the electronic properties + +4. Let's say we are mostly interested in the HOMO-LUMO gap of water. +In the previous tutorial we saw that the highest occupied/lowest unoccupied levels are reported explicitly in the output file. +You can use `grep` on each file to extract the HOMO and LUMO, and compute the band gap using the `bc -l` program or a calculator. +``` +% grep "highest" H2O_script.scf.out_Ecut10 + highest occupied, lowest unoccupied level (ev): -6.1089 -1.3719 +% echo "6.1089 -1.3719" | bc -l +4.7370 +``` +Create a 4 column file (Ecut, VBM, CBM, gap) called 'Gap_vs_Ecut.dat' and plot the gap versus the cutoff. +How does the convergence compare with the value expected from the total energy run? + + + +Regarding the HOMO-LUMO gap, the convergence behaviour is less smooth up to 100 Ry (any idea why?). +If we target a reasonable precision of 0.02 eV, an adequate cutoff is only 50Ry - much lower than the value we guessed before. + +> [!TIP] +> Different quantities converge at different rates! +> There can be a large difference between variational convergence (total energy, forces) and spectral convergence (eigenvalues, DOS). + +### More about G-vectors + +5. By increasing the cutoff, we have increased the number of G-vectors. +Inspect the output files again. How many G-vectors are used for expanding the _wavefunction_ in each run? + +
+Answer +The G-vector information is found in these lines: + +``` + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 2917 2917 725 118265 118265 14771 + [...] + Dense grid: 59133 G-vectors FFT dimensions: ( 64, 64, 64) +``` +The number of planewaves needed to expand the _wavefunctions_ for this cutoff is 14771, while 59133 = 14771*4 is the number needed to expand the _charge density_. +
+ +Prepare a 2-column datafile (Ecut, N_PW) and convince yourself that the number of planewaves scales as . +Can you guess where the factors 2 and 3 come from in the exponent? + + + +6. As a last look under the hood, find the number of points in the FFT grid and work out the real-space resolution for a cutoff of 50 Ry. + +
+Answer + +* The FFT grid dimensions are reported on the same line as the dense grid, i.e. ( 72 x 72 x 72 ) + +* Since the cubic box length is 8A, the resolution in real space at this cutoff is 8A/72 = 0.1A, i.e. about 1/10 the length of the H-O bond. + +
+ +### Scripts +For the impatient, the convergence tests above can be run via a simple bash script: +``` +% ./Scripts/run_ecut +% ./Scripts/run_plots +``` +Make sure you know how to run the code and understand error messages before attempting to use the scripts. + + diff --git a/0_water/1_cutoff/Ref/Etot_vs_Ecut-script.dat b/0_water/1_cutoff/Ref/Etot_vs_Ecut-script.dat new file mode 100644 index 0000000..42cfffe --- /dev/null +++ b/0_water/1_cutoff/Ref/Etot_vs_Ecut-script.dat @@ -0,0 +1,13 @@ +# Ecut(Ry) Energy(Ry) +10 -30.52546187 +15 -31.69924007 +20 -32.49295877 +25 -33.08713766 +30 -33.56249294 +40 -34.04117895 +50 -34.22484276 +60 -34.29068837 +70 -34.30711204 +80 -34.30998596 +90 -34.31026679 +100 -34.31032594 diff --git a/0_water/1_cutoff/Ref/Etot_vs_Ecut-script.dat.png b/0_water/1_cutoff/Ref/Etot_vs_Ecut-script.dat.png new file mode 100644 index 0000000..9a5a0d1 Binary files /dev/null and b/0_water/1_cutoff/Ref/Etot_vs_Ecut-script.dat.png differ diff --git a/0_water/1_cutoff/Ref/Gap_vs_Ecut-script.dat b/0_water/1_cutoff/Ref/Gap_vs_Ecut-script.dat new file mode 100644 index 0000000..f8f3b7e --- /dev/null +++ b/0_water/1_cutoff/Ref/Gap_vs_Ecut-script.dat @@ -0,0 +1,13 @@ +# Ecut(Ry) VBM CBM Gap (eV) +10 -6.1089 -1.3719 4.737 +15 -6.4842 -1.2481 5.2361 +20 -6.7379 -1.1804 5.5575 +25 -6.8608 -1.1265 5.7343 +30 -6.9397 -1.1034 5.8363 +40 -7.0007 -1.0874 5.9133 +50 -7.0146 -1.0864 5.9282 +60 -7.0201 -1.0878 5.9323 +70 -7.0149 -1.0864 5.9285 +80 -7.0063 -1.0862 5.9201 +90 -7.0105 -1.0876 5.9229 +100 -7.0135 -1.0867 5.9268 diff --git a/0_water/1_cutoff/Ref/Gap_vs_Ecut-script.dat.png b/0_water/1_cutoff/Ref/Gap_vs_Ecut-script.dat.png new file mode 100644 index 0000000..dbd58c9 Binary files /dev/null and b/0_water/1_cutoff/Ref/Gap_vs_Ecut-script.dat.png differ diff --git a/0_water/1_cutoff/Ref/H2O.scf.in b/0_water/1_cutoff/Ref/H2O.scf.in new file mode 100755 index 0000000..2f670f7 --- /dev/null +++ b/0_water/1_cutoff/Ref/H2O.scf.in @@ -0,0 +1,28 @@ +&CONTROL + calculation = "scf", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 8, + ecutwfc = 10 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.3 4.0 3.3 +O 4.0 4.0 4.0 +H 4.7 4.0 3.3 +K_POINTS {Gamma} diff --git a/0_water/1_cutoff/Ref/basis.png b/0_water/1_cutoff/Ref/basis.png new file mode 100644 index 0000000..c43d9a8 Binary files /dev/null and b/0_water/1_cutoff/Ref/basis.png differ diff --git a/0_water/1_cutoff/Ref/cutoff.png b/0_water/1_cutoff/Ref/cutoff.png new file mode 100644 index 0000000..f3d3cbe Binary files /dev/null and b/0_water/1_cutoff/Ref/cutoff.png differ diff --git a/0_water/1_cutoff/Ref/dense.dat b/0_water/1_cutoff/Ref/dense.dat new file mode 100644 index 0000000..ba5c8c7 --- /dev/null +++ b/0_water/1_cutoff/Ref/dense.dat @@ -0,0 +1,14 @@ +# plot "Ref/dense.dat" u 1:($2/4) w p,x**(3.0/2.0)*58 w l +#ecutwfc chargeG +10 7386 G-vectors FFT dimensions: ( 32, 32, 32) +15 13601 G-vectors FFT dimensions: ( 40, 40, 40) +20 20926 G-vectors FFT dimensions: ( 45, 45, 45) +25 29039 G-vectors FFT dimensions: ( 50, 50, 50) +30 38407 G-vectors FFT dimensions: ( 54, 54, 54) +40 59133 G-vectors FFT dimensions: ( 64, 64, 64) +50 82427 G-vectors FFT dimensions: ( 72, 72, 72) +60 108616 G-vectors FFT dimensions: ( 75, 75, 75) +70 136605 G-vectors FFT dimensions: ( 81, 81, 81) +80 166858 G-vectors FFT dimensions: ( 90, 90, 90) +90 199344 G-vectors FFT dimensions: ( 96, 96, 96) +100 233425 G-vectors FFT dimensions: ( 100, 100, 100) diff --git a/0_water/1_cutoff/Ref/scaling-script.png b/0_water/1_cutoff/Ref/scaling-script.png new file mode 100644 index 0000000..8c5f290 Binary files /dev/null and b/0_water/1_cutoff/Ref/scaling-script.png differ diff --git a/0_water/1_cutoff/Ref/scaling.png b/0_water/1_cutoff/Ref/scaling.png new file mode 100644 index 0000000..861f161 Binary files /dev/null and b/0_water/1_cutoff/Ref/scaling.png differ diff --git a/0_water/1_cutoff/Script/run_ecut b/0_water/1_cutoff/Script/run_ecut new file mode 100755 index 0000000..a4ac871 --- /dev/null +++ b/0_water/1_cutoff/Script/run_ecut @@ -0,0 +1,86 @@ +#!/usr/bin/env bash +#Every 1st line of a bash script start with #! followed by the shell that should run the script + +source ../../ENVIRONMENT_VARIABLES #Load variables/code present in a different file +echo "BIN_DIR:" $BIN_DIR #echo -> print a string to the stdout + #$NAME -> recal the value of a variable of name NAME +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +# Prepare the files to be plotted +SAVE=Etot_vs_Ecut-script.dat #NAME=something assign a variable of name NAME and value something (can be a string ora number) + #!!!!!! There must be no spaces when assigning variable + #Use "... ..." for a string with spaces +echo -e "# Ecut(Ry)\tEnergy(Ry)" > $SAVE # COMMAND > NAME write the stdout of the command COMMAND into the file NAME + #Create the file if it does not exist + #Overwrite the file it exist + #Use >> to append at the end of the file + +GAP=Gap_vs_Ecut-script.dat +echo -e "# Ecut(Ry)\tVBM\tCBM\tGap (eV)" > $GAP + +# Loop over cutoff energies +for ecut in 5 10 15 20 25 30 40 50 60 70 80 90 100; do #for NAME in LIST; do ... done + #cicle the variable NAME in a list of elements + +IN=H2O_script.scf.in +OUT=H2O_script.scf.out_Ecut$ecut + #< $IN << EOF +&CONTROL + calculation = "scf", + prefix = "H2O", + pseudo_dir = "$PSEUDO_DIR", + pseudo_dir = "./", + outdir = "$TMP_DIR", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + ecutwfc = $ecut + nbnd = 5 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS (angstrom) +H 3.3 4.0 4.7 +O 4.0 4.0 4.0 +H 4.7 4.0 4.7 +K_POINTS {Gamma} +EOF +#ATOMIC_POSITIONS {angstrom} + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` #COMMAND1 | COMMAND2 pipe stdout of COMMAND1 into the stdin of COMMAND2 + #grep TEXT look for every line containing the text TEXT and print it in the stdout + #tr -dc LIST (delete complementary) deletes every character that is not present + #in the list LIST +echo -e "$ecut\t\t$ENERGY" >> $SAVE + +BANDS=`cat $OUT | grep highest | awk '{print $7,$8,$8-$7}'` +echo -e "$ecut\t\t$BANDS" >> $GAP + +done # end of main loop over cutoff energy + +echo "Run completed at: " `date` +echo "Now run the run_plots script" + diff --git a/0_water/1_cutoff/Script/run_ecut_H2 b/0_water/1_cutoff/Script/run_ecut_H2 new file mode 100755 index 0000000..111f36d --- /dev/null +++ b/0_water/1_cutoff/Script/run_ecut_H2 @@ -0,0 +1,84 @@ +#!/usr/bin/env bash +#Every 1st line of a bash script start with #! followed by the shell that should run the script + +source ../../ENVIRONMENT_VARIABLES #Load variables/code present in a different file +echo "BIN_DIR:" $BIN_DIR #echo -> print a string to the stdout + #$NAME -> recal the value of a variable of name NAME +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +# Prepare the files to be plotted +SAVE=Etot_vs_Ecut-script-H2.dat #NAME=something assign a variable of name NAME and value something (can be a string ora number) + #!!!!!! There must be no spaces when assigning variable + #Use "... ..." for a string with spaces +echo -e "# Ecut(Ry)\tEnergy(Ry)" > $SAVE # COMMAND > NAME write the stdout of the command COMMAND into the file NAME + #Create the file if it does not exist + #Overwrite the file it exist + #Use >> to append at the end of the file + +GAP=Gap_vs_Ecut-script-H2.dat +echo -e "# Ecut(Ry)\tVBM\tCBM\tGap (eV)" > $GAP + +# Loop over cutoff energies +for ecut in 5 10 15 20 25 30 40 50 60 70 80 90 100; do #for NAME in LIST; do ... done + #cicle the variable NAME in a list of elements + +IN=H2_script.scf.in +OUT=H2_script.scf.out_Ecut$ecut + #< $IN << EOF +&CONTROL + calculation = "scf", + prefix = "H2", + pseudo_dir = "$PSEUDO_DIR", + pseudo_dir = "./", + outdir = "$TMP_DIR", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 1, + ecutwfc = $ecut + nbnd = 5 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS (angstrom) +H 4.00 4.00 4.00 +H 4.74 4.00 4.00 +K_POINTS {Gamma} +EOF +#ATOMIC_POSITIONS {angstrom} + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` #COMMAND1 | COMMAND2 pipe stdout of COMMAND1 into the stdin of COMMAND2 + #grep TEXT look for every line containing the text TEXT and print it in the stdout + #tr -dc LIST (delete complementary) deletes every character that is not present + #in the list LIST +echo -e "$ecut\t\t$ENERGY" >> $SAVE + +BANDS=`cat $OUT | grep highest | awk '{print $7,$8,$8-$7}'` +echo -e "$ecut\t\t$BANDS" >> $GAP + +done # end of main loop over cutoff energy + +echo "Run completed at: " `date` +echo "Now run the run_plots script" + diff --git a/0_water/1_cutoff/Script/run_ecut_O2 b/0_water/1_cutoff/Script/run_ecut_O2 new file mode 100755 index 0000000..d570d35 --- /dev/null +++ b/0_water/1_cutoff/Script/run_ecut_O2 @@ -0,0 +1,86 @@ +#!/usr/bin/env bash +#Every 1st line of a bash script start with #! followed by the shell that should run the script + +source ../../ENVIRONMENT_VARIABLES #Load variables/code present in a different file +echo "BIN_DIR:" $BIN_DIR #echo -> print a string to the stdout + #$NAME -> recal the value of a variable of name NAME +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +# Prepare the files to be plotted +SAVE=Etot_vs_Ecut-script-O2.dat #NAME=something assign a variable of name NAME and value something (can be a string ora number) + #!!!!!! There must be no spaces when assigning variable + #Use "... ..." for a string with spaces +echo -e "# Ecut(Ry)\tEnergy(Ry)" > $SAVE # COMMAND > NAME write the stdout of the command COMMAND into the file NAME + #Create the file if it does not exist + #Overwrite the file it exist + #Use >> to append at the end of the file + +GAP=Gap_vs_Ecut-script-O2.dat +echo -e "# Ecut(Ry)\tVBM\tCBM\tGap (eV)" > $GAP + +# Loop over cutoff energies +for ecut in 5 10 15 20 25 30 40 50 60 70 80 90 100; do #for NAME in LIST; do ... done + #cicle the variable NAME in a list of elements + +IN=O2_script.scf.in +OUT=O2_script.scf.out_Ecut$ecut + #< $IN << EOF +&CONTROL + calculation = "scf", + prefix = "O2", + pseudo_dir = "$PSEUDO_DIR", + pseudo_dir = "./", + outdir = "$TMP_DIR", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 1, + ecutwfc = $ecut + nbnd = 8 + nspin = 2 + tot_magnetization = 2.0 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +O 1.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS (angstrom) +O 4.00 4.00 4.00 +O 5.20 4.00 4.00 +K_POINTS {Gamma} +EOF +#ATOMIC_POSITIONS {angstrom} + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` #COMMAND1 | COMMAND2 pipe stdout of COMMAND1 into the stdin of COMMAND2 + #grep TEXT look for every line containing the text TEXT and print it in the stdout + #tr -dc LIST (delete complementary) deletes every character that is not present + #in the list LIST +echo -e "$ecut\t\t$ENERGY" >> $SAVE + +BANDS=`cat $OUT | grep highest | awk '{print $7,$8,$8-$7}'` +echo -e "$ecut\t\t$BANDS" >> $GAP + +done # end of main loop over cutoff energy + +echo "Run completed at: " `date` +echo "Now run the run_plots script" + diff --git a/0_water/1_cutoff/Script/run_plots_scaling b/0_water/1_cutoff/Script/run_plots_scaling new file mode 100755 index 0000000..41295a8 --- /dev/null +++ b/0_water/1_cutoff/Script/run_plots_scaling @@ -0,0 +1,26 @@ +#!/usr/bin/env bash + +SAVE=scaling-script.dat + +#Print a gnuplot script to plot the 2 column files +cat > plot-scaling-script.gnu < + +### Outline +1. Optimize the geometry of H2O +2. Converge the kinetic energy cutoff with respect to the geometry +3. Constrained optimization + +### Running the exercise +For this tutorial we will work in the '2_geometry' folder. From '1_cutoff': +``` +% cd ../2_geometry +``` +1. Let's inspect the file 'H2O.relax_symmetric.in'. There are some new additions with respect to the previous run: +``` +&CONTROL + calculation = "relax", <-- New calculation type + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' + tprnfor = .true. <-- Print forces +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 6, + ecutwfc = 60 <-- Set to 60 Ry +/ +&ELECTRONS +/ +&IONS <-- new NAMELIST +/ + +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.3 4.0 3.3 +O 4.0 4.0 4.0 0 0 0 <-- oxygen atom is fixed +H 4.7 4.0 3.3 +K_POINTS {Gamma} +``` + +* The calculation type is now 'relax', rather than 'scf', meaning that atoms are now allowed to move. This corresponds to a second, outer loop (ions), around the SCF loop (electrons). +The calculation will proceed until the forces fall below some threshold as defined by the parameter `forc_conv_thr` (here we use the default value). +The line `tprnfor = .true.` requests that the forces are written to the output file at each step. +* We run the calculation at 60 Ry, following the suggestions in the previous tutorial. +* There is a new NAMELIST called `&IONS` (the default parameters are fine) +* We fix the cartesian (x,y,z) values, respectively, of the O atom, by adding the string '0 0 0' after its coordinates. This should not change the results, but allows us to inspect more easily the atomic positions. + +The geometry is the same as before, and called "symmetric" in the above figure, being aligned symmetrically (albeit offset) about the z-axis. + +2. Run the optimization calculation. Note that it takes longer than the SCF one, so it is a good idea to run in parallel. +``` +% mpirun -np 2 pw.x < H2O.relax-symmetric.in > H2O.relax-symmetric.out +``` +When it is done, you can confirm the convergence of the forces: +``` +% grep "Total force" H2O.relax-symmetric.out + Total force = 0.067829 Total SCF correction = 0.000064 + Total force = 0.050925 Total SCF correction = 0.000179 + Total force = 0.036195 Total SCF correction = 0.000047 + Total force = 0.014541 Total SCF correction = 0.000060 + Total force = 0.001085 Total SCF correction = 0.000086 + Total force = 0.000157 Total SCF correction = 0.000035 +``` + +> [!TIP] +> Again, always check the _output file_ to confirm the calculation terminated correctly. For a geometry optimization, you should see lines like: +> ``` +> bfgs converged in 12 scf cycles and 11 bfgs steps +> (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) +> End of BFGS Geometry Optimization +> ``` + + + + +More interestingly, you can view the geometry optimization as an animation with xcrysden. Launch now with the option for PWscf _output_ file: +``` +% xcrysden --pwo H2O.relax-symmetric.out +``` +and Click "View as animation". Use the arrow buttons to track the movement of the atoms and satisfy yourself that the final geometry is reasonable. + +For the final geometry, extract the H-O bond length and the internal angle, and compare with the experimental values of 0.96A and 104.5 degrees. +(You should measure something like 0.97A and 104.1 degrees). + +### Converge with respect to the cutoff + +2. Let's return to the issue of the kinetic energy cutoff. How does it effect the geometry? + +Repeat the convergence test from the first tutorial, but this time allow the molecule to relax at each value of the cutoff. Since this is tedious, run at 20Ry, 40Ry, 60Ry and 80 Ry. +``` +% mpirun -np 2 pw.x < H2O.relax-symmetric.in > H2O.relax-symmetric.out_20Ry +[...] +% mpirun -np 2 pw.x < H2O.relax-symmetric.in > H2O.relax-symmetric.out_80Ry +``` +For each output, extract the O-H bond length and the internal angle. Prepare as before a 3-column file with the data (ecutwfc, bond length, angle), and plot the results with gnuplot. + + + +Based on the study of the total energy, HOMO-LUMO gap, and geometry, what is the best value (i.e. the lowest acceptable one) of the kinetic energy cutoff for this system? (meaning: these elements, these pseudopotentials, this XC choice...) + +| Criterion | Precision | Cutoff | +| --- | --- | --- | +| Total energy | 1 mRy/molecule | ~75 | +| | 10 mRy/molecule | ~65 | +| HOMO-LUMO gap | 1 meV | ~45 | +| | 10 meV | ~70 | +| Bond length | 0.01A | ~40 | +| | 0.001A | ~50 | + +> [!IMPORTANT] +> The optimal cutoff depends on the _physical property_ and the _precision_ you are interested in. + +### Constrained optimization + +3. Let's look now at the file 'H2O.relax_aligned.in'. It is identical to the symmetric case, except for the orientation of the molecule. As you can see in the image above (or have a look with `xcrysden`), one of the O-H bonds is aligned along the X-axis. In this simulation we will constrain this O-H bond to remain aligned along the X-axis, and constrain all three atoms to remain in the X-Z plane. This is done using a triplet of integers on the right side after the coordinates: +``` +ATOMIC_POSITIONS {angstrom} +H 3.00 4.00 4.00 1 0 0 <-- H can only move along x-axis +O 4.00 4.00 4.00 0 0 0 <-- O is fixed +H 4.71 4.00 4.71 1 0 1 <-- H can only move in the x-z plane +``` +Since H2O is planar, it should not make any difference if we constrain it and orient it in this way. +Let's investigate if this is true. Launch the calculation: +``` +% mpirun -np 2 pw.x < H2O.relax_aligned.in > H2O.relax_aligned.out +``` +Let's look for differences in the output files H2O.relax_aligned.out and H2O.relax_symmetric.out. +``` +% diff H2O.relax_symmetric.out H2O.relax_aligned.out | grep Sym +< 4 Sym. Ops. (no inversion) found <-- the "<" refers to the file on the left (symmetric); +> 2 Sym. Ops. (no inversion) found <-- the ">" refers to the file on the right (aligned). + +% diff H2O.relax_symmetric.out H2O.relax_aligned.out| grep "bfgs converged" +< bfgs converged in 6 scf cycles and 5 bfgs steps +> bfgs converged in 12 scf cycles and 11 bfgs steps + +% diff H2O.relax_symmetric.out H2O.relax_aligned.out| grep "Final energy" +< Final energy = -34.3012262573 Ry +> Final energy = -34.3013777521 Ry +``` +There are a few differences: +* By rotating the molecule, QE was no longer able to find all the symmetry operations. +* The constrained/aligned run takes almost twice as many relaxation steps to converge. +* The total energies are very slightly different, by 0.15 mRy or 2 meV. Compare this 'error' with the precision reached in the previous tutoral at 60Ry (i.e. about 9 mRy above that at 100Ry). + +> [!TIP] +> Make use of symmetry when possible - it speeds up the calculation. +> +> Errors in geometry optimization arise due to the discretization in planewave DFT. Minimize them by using a high enough cutoff. + +### Bent vs linear geometries + +4. Last, let's consider the case where the molecule is constrained to be linear: 'H2O.relax_linear.in' +``` +ATOMIC_POSITIONS {angstrom} +H 3.0 4.0 4.0 1 0 0 <-- H can move along x +O 4.0 4.0 4.0 0 0 0 <-- O is fixed +H 5.0 4.0 4.0 1 0 0 <-- H can move along x +``` +Actually, since there are no forces in the y-z plane, there is probably no need to impose the constraints: the molecule will remain trapped in a high symmetry (16 Sym. ops!), linear configuration. Run the calculation: +``` +% mpirun -np 2 pw.x < H2O.relax_linear.in > H2O.relax_linear.out +``` +and compare the total energy with the 'symmetric' case. +``` +% grep "Final energy" *out +H2O.relax_aligned.out: Final energy = -34.3013777521 Ry +H2O.relax_linear.out: Final energy = -34.2069118460 Ry +H2O.relax_symmetric.out: Final energy = -34.3012262573 Ry +``` +The bent molecule is clearly more stable, by about 1.28 eV. + +### Scripts +The convergence tests above can be run via a simple bash script: +``` +% ./Scripts/run_ecut +% ./Scripts/run_plots +``` +Make sure you know how to run the code and understand error messages before attempting to use the scripts. + + + + diff --git a/0_water/2_geometry/Ref/Bond_vs_ecut-script.dat.png b/0_water/2_geometry/Ref/Bond_vs_ecut-script.dat.png new file mode 100644 index 0000000..2dcf095 Binary files /dev/null and b/0_water/2_geometry/Ref/Bond_vs_ecut-script.dat.png differ diff --git a/0_water/2_geometry/Ref/H2O.relax_aligned.in b/0_water/2_geometry/Ref/H2O.relax_aligned.in new file mode 100755 index 0000000..ed01d4c --- /dev/null +++ b/0_water/2_geometry/Ref/H2O.relax_aligned.in @@ -0,0 +1,30 @@ +&CONTROL + calculation = "relax", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 6, + ecutwfc = 50 +/ +&ELECTRONS +/ +&IONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +O 4.00 4.00 4.00 0 0 0 +H 3.00 4.00 4.00 1 0 0 +H 4.71 4.00 4.71 1 0 1 +K_POINTS {Gamma} diff --git a/0_water/2_geometry/Ref/H2O.relax_linear.in b/0_water/2_geometry/Ref/H2O.relax_linear.in new file mode 100755 index 0000000..d924e66 --- /dev/null +++ b/0_water/2_geometry/Ref/H2O.relax_linear.in @@ -0,0 +1,30 @@ +&CONTROL + calculation = "relax", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 8, + ecutwfc = 40 +/ +&ELECTRONS +/ +&IONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.00 4.00 4.00 1 0 0 +O 4.00 4.00 4.00 0 0 0 +H 5.00 4.00 4.00 1 0 0 +K_POINTS {Gamma} diff --git a/0_water/2_geometry/Ref/H2O.relax_symmetric.in b/0_water/2_geometry/Ref/H2O.relax_symmetric.in new file mode 100755 index 0000000..27ec95c --- /dev/null +++ b/0_water/2_geometry/Ref/H2O.relax_symmetric.in @@ -0,0 +1,30 @@ +&CONTROL + calculation = "relax", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 6, + ecutwfc = 50 +/ +&ELECTRONS +/ +&IONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.3 4.0 3.3 +O 4.0 4.0 4.0 1 1 1 +H 4.7 4.0 3.3 +K_POINTS {Gamma} diff --git a/0_water/2_geometry/Ref/geometries.png b/0_water/2_geometry/Ref/geometries.png new file mode 100644 index 0000000..9610b40 Binary files /dev/null and b/0_water/2_geometry/Ref/geometries.png differ diff --git a/0_water/2_geometry/Script/run_ecut b/0_water/2_geometry/Script/run_ecut new file mode 100755 index 0000000..13e91a3 --- /dev/null +++ b/0_water/2_geometry/Script/run_ecut @@ -0,0 +1,68 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=Bond_vs_ecut-script.dat +echo -e "# ecut(Ry) bond(A) energy(Ry)" > $SAVE + +for ecut in 10 15 20 25 30 40 50 60 70 80 90 100; do + +IN=H2O_script.relax.in +OUT=H2O_script.relax.out_ecut$ecut + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "relax", + prefix = "H2O", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + verbosity = 'high' + tprnfor = .true. +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 6, + ecutwfc = $ecut +/ +&ELECTRONS +/ +&IONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 1.00 0.00 0.00 1 0 0 +O 0.00 0.00 0.00 0 0 0 +H -0.71 0.00 0.71 1 0 1 +K_POINTS {Gamma} +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +BOND=`grep -A3 "Begin final coordinates" $OUT | tail -1 | awk '{print $2}'` +ANGLE=`grep -A5 "Begin final coordinates" $OUT | tail -1 | awk '{print atan2($4,$2)*180/3.14159}'` +ENERGY=`grep "Final energy" $OUT | awk '{print $4}'` + +echo -e "$ecut\t\t$BOND\t\t$ANGLE\t\t$ENERGY" >> $SAVE + +done + +echo "Run completed at: " `date` +echo "Now launch the run_plots script." diff --git a/0_water/2_geometry/Script/run_plots b/0_water/2_geometry/Script/run_plots new file mode 100755 index 0000000..37706c9 --- /dev/null +++ b/0_water/2_geometry/Script/run_plots @@ -0,0 +1,46 @@ +#!/usr/bin/env bash + +SAVE=Bond_vs_ecut-script.dat + +#Print a gnuplot script to plot the 2 column files +cat > plot-energy-script.gnu < H2O.optimized.out +``` +If you look in the 'tmp/H2O.save' folder you will discover a file called 'charge-density.dat'. However, this file is unformatted and cannot be viewed directly. + +2. We will use one the main QE postprocessing code `pp.x` to extract information from this file and export it in a form suitable for plotting. The documentation for `pp.x` is https://www.quantum-espresso.org/Doc/INPUT_PP.html + +Let's look at the input file: + +``` +% cat charge3D.in +&inputpp + prefix="H2O" + outdir="./tmp" + filplot="charge.dat" + plot_num=0 +/ +&plot + iflag=3 + output_format=5 + fileout="charge_plot3D.xsf" +/ +``` +The `pp.x` code requests two NAMELISTS: the first (`&inputpp`) determines what quantity is to be plotted, and the second (`&plot`) determines the format of the output data. Here we select to plot the charge density `plot_num=0` and ask for the output as a 3D volumetric datafile in the 'XcrysDen Structure Format' (xsf) format. Run the code: +``` +% pp.x < charge3D.in > charge3D.out +``` +There is often no need to save the standard output from `pp.x` to disk but it can be useful to check. + + + +3. Now we have our plottable datafile we can view it with XCrysDen or VESTA. Note the new argument to `xcrysden`: +``` +% xcrysden --xsf charge_plot3D.xsf +``` +Once the ball-and-stick model has loaded, import the volumetric data via Tools > Data grid > OK +There are 4 tabs: one for 3D isosurfaces, and three for rendering 2D planes (perpendicular to Z,Y,X axes). +The minimum (~0) and maximum (~1.2) value of the charge density is indicated. Input a suitable isovalue and click 'submit'. +Find suitable values that allow you to identify the region of high density from the lone pairs on oxygen. What kind of geometry have the O orbitals? + +For looking along a bond, a 2D slide can be more useful. Switch off the isosurface plot and select the tab for plane #2 (i.e. in the molecular plane). Use the arrows to shift the plane to cut the atom centre. You can change the colour-scheme and add isolines. + +Can you confirm that (1) the O-H bond is covalent; (2) the O-H bond is polar? +Now select the tab for plane #3. Confirm the presence of the lone pairs on the O atom. + +4. The total charge density itself can be diffiult to extract distinct features from. Often it is much more useful to view _differences_ in the charge density with respect to some reference. The `pp.x` code allows you to plot +``` + 9 = charge density minus superposition of atomic densities +``` +Change the charge3D.in file in order to generate an approproate input, and plot the result. +What do you understand from the output? (Hint: red means electron accumulation) + + + +> [!TIP] +> Both 3D and 2D visuals are useful: learn to use them both. + +### Dipole moment + +5. Quantum-ESPRESSO includes some additional capabilities for treating isolated or low-dimensional systems to compute things like dipole moments. To compute the dipole moment of water we must explicitly use `ibrav=1` (simple cubic lattice) and ask to treat the system as truly isolated. Don't worry about the details, just note the differences in the 'H2O.optimized-dipole.in' file and run the calculation: +``` +% cat H2O.optimized-dipole.in + [...] + ibrav = 1, + A = 8 + assume_isolated='makov-payne' + [...] + +% pw.x < H2O.optimized-dipole.in > H2O.optimized-dipole.out + +% grep -A 20 "Dipole" H2O.optimized-dipole.out +``` +Compare the computed dipole moment with the experimental value of 1.85 Debye for an isolated water molecule. + +Note also this calculation tells us the _vacuum level_ is 0.234 eV. This will be useful for the next tutorial. + +### Links +Input files for quantum-ESPRESSO are described in +- [INPUT_PW](https://www.quantum-espresso.org/Doc/INPUT_PW.html) +- [INPUT_PP](https://www.quantum-espresso.org/Doc/INPUT_PP.html) + diff --git a/0_water/3_charge_density/Ref/H2O_charge.png b/0_water/3_charge_density/Ref/H2O_charge.png new file mode 100644 index 0000000..c9a91eb Binary files /dev/null and b/0_water/3_charge_density/Ref/H2O_charge.png differ diff --git a/0_water/3_charge_density/Ref/chargediff_plot3D_iso0.09.png b/0_water/3_charge_density/Ref/chargediff_plot3D_iso0.09.png new file mode 100644 index 0000000..bd230ed Binary files /dev/null and b/0_water/3_charge_density/Ref/chargediff_plot3D_iso0.09.png differ diff --git a/0_water/3_charge_density/charge3D.in b/0_water/3_charge_density/charge3D.in new file mode 100644 index 0000000..dda3904 --- /dev/null +++ b/0_water/3_charge_density/charge3D.in @@ -0,0 +1,11 @@ +&inputpp + prefix="H2O" + outdir="./tmp" + filplot="charge.dat" + plot_num=0 +/ +&plot + iflag=3 + output_format=5 + fileout="charge_plot3D.xsf" +/ diff --git a/0_water/3_charge_density/chargediff3D.in b/0_water/3_charge_density/chargediff3D.in new file mode 100644 index 0000000..1194a9d --- /dev/null +++ b/0_water/3_charge_density/chargediff3D.in @@ -0,0 +1,11 @@ +&inputpp + prefix="H2O" + outdir="./tmp" + filplot="chargediff.dat" + plot_num=9 +/ +&plot + iflag=3 + output_format=5 + fileout="chargediff_plot3D.xsf" +/ diff --git a/0_water/4_electronic_states/H2O.optimized.in b/0_water/4_electronic_states/H2O.optimized.in new file mode 100755 index 0000000..ef2cb64 --- /dev/null +++ b/0_water/4_electronic_states/H2O.optimized.in @@ -0,0 +1,28 @@ +&CONTROL + calculation = "scf", + prefix = "H2O", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 3, + ntyp = 2, + nbnd = 16, + ecutwfc = 60 +/ +&ELECTRONS +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +H 1.00 H_ONCV_PBE-1.2.upf +O 6.00 O_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS {angstrom} +H 3.2370772085 4.0000000000 3.4055036156 +O 4.0000000000 4.0000000000 4.0000000000 0 0 0 +H 4.7629227915 4.0000000000 3.4055036156 +K_POINTS {Gamma} diff --git a/0_water/4_electronic_states/README.md b/0_water/4_electronic_states/README.md new file mode 100644 index 0000000..985cceb --- /dev/null +++ b/0_water/4_electronic_states/README.md @@ -0,0 +1,104 @@ +# Electronic states + +In this tutorial we will compute the energy levels and plot the molecular orbitals of the water molecule. + + + +### Outline +1. Compute energy levels +2. Calculate and plot the wavefunctions + +### Running the exercise +Move to the '4_electronic_states' folder: +``` +% cd ../4_electronic_states +``` +1. We will use again the file 'H2O.optimized.in' to compute the SCF charge density. However, we also ask for 20 bands, i.e. 20-4=16 occupied states. In principle it is a waste of resources to use an SCF calculation to compute empty states, but since it is so quick here it is not a big problem. Run the SCF calculation: +``` +% pw.x < H2O.optimized.in > H2O.optimized.out +``` +and look for the list of eigenvalues: +``` + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 13601 PWs) bands (ev): + + -25.0971 -12.8958 -9.0901 -6.9960 -0.9975 1.1612 1.2953 1.7890 + 1.8103 2.0213 2.1064 3.1071 3.7917 3.8157 3.8865 4.0681 +``` +We want to plot these eigenvalues as a sequence of levels/horizontal lines. Unfortunately there is no simple/clear way to do this +. One way to it is to copy and paste the eigenvalues into a new file 'eigenvalues.dat' and move each entry onto a new line, like: +``` +% cat eigenvalues.dat + -25.0971 + -12.8958 + -9.0901 +[...] +4.0681 +``` +and then plot these data with gnuplot using a headless 'arrow' style: +``` +gnuplot> plot "eigenvalues.dat" using (0):1:(0.5):(0.0) with arrows nohead +``` +(Don't worry about the details. The format (see 'help style arrow') means: (set x-coord=0):column 1 data:(length of line=0.5):(angle=0.0)") + +Take note of where the HOMO level is (it is written in the SCF output file) and also the vacuum level (from the previous tutorial). + + + +> [!TIP] +> You could alternatively plot the density of states, with some small broadening around each level. Try running `dos.x < dos.in` and plot the output file 'H2O.dos.dat'. + +### Running the exercise +2. Now let's generate the molecular orbitals for each of these levels. Inspect the 'states.in' file: +``` +% cat states.in +&inputpp + prefix="H2O" + outdir="./tmp" + filplot="psi2" + plot_num=7 + kpoint=1 + kband(1)=1 + kband(2)=8 + lsign=.true. +/ +&plot + iflag=3 + output_format=5 + fileout=".xsf" +/ +``` +Look at https://www.quantum-espresso.org/Doc/INPUT_PP.html and try to understand the structure the file and the meaning of the variables. + +``` +% pp.x < states.in > states.out +``` +We should now have 8 unformatted files (that you can delete) and 8 formatted .xsf files for plotting. Open the first with `xcrysden`: +``` +% xcrysden --xsf psi2_K001_B001.xsf +``` +Once the ball-and-stick model has loaded, import the volumetric data via Tools > Data grid > OK, and view the 3D isosurface. + +Like in the charge density tutorial, find an appropriate isovalue (perhaps 10% of the maximum) and compare the result with the literature images at the top of this page. Repeat for the other 7 molecular orbitals ("bands"). +Note that what is plotted here is |psi^2|, not |psi|. Nonetheless the 'lsign=.true.' flag allows the positive and negative lobes to be distinguished. + +You might now try to answer: + +- On what atom is the HOMO localized? +- Which state is associated with the O lone pairs? +- Which states are bonding/antibonding/nonbonding? +- What do you notice about the MOs above the vacuum level? + +> [!TIP] +> You can also use the VESTA program to view .xsf (and .cube) files. It produces nicer images than XCrysDen. However, it cannot open PWscf input or output files. + +### Links +Input files for quantum-ESPRESSO are described in +- [INPUT_PW](https://www.quantum-espresso.org/Doc/INPUT_PW.html) +- [INPUT_PP](https://www.quantum-espresso.org/Doc/INPUT_PP.html) + +For a detailed explanation of the molecular orbitals of the water molecule, read +- [Bonding in H2O at chem.libretexts.org](https://chem.libretexts.org/Courses/Saint_Marys_College_Notre_Dame_IN/CHEM_431%3A_Inorganic_Chemistry_(Haas)/CHEM_431_Readings/06%3A_Using_Character_Tables_and_Generating_SALCS_for_MO_Diagrams/6.02%3A_Molecular_Orbital_Theory_for_Larger_(Polyatomic)_Molecules/6.2.03%3A_H2O) +- [Wikipedia entry](https://en.wikipedia.org/wiki/Chemical_bonding_of_water) + diff --git a/0_water/4_electronic_states/Ref/allstates.png b/0_water/4_electronic_states/Ref/allstates.png new file mode 100644 index 0000000..eec9dd8 Binary files /dev/null and b/0_water/4_electronic_states/Ref/allstates.png differ diff --git a/0_water/4_electronic_states/Ref/eigenvalues.dat b/0_water/4_electronic_states/Ref/eigenvalues.dat new file mode 100644 index 0000000..3f629e9 --- /dev/null +++ b/0_water/4_electronic_states/Ref/eigenvalues.dat @@ -0,0 +1,18 @@ +-25.0971 1 +-12.8958 2 +-9.0901 3 +-6.9960 4 +-0.9975 5 +1.1612 6 +1.2953 7 +1.7890 8 +1.8103 +2.0213 +2.1064 +3.1071 +3.7917 +3.8157 +3.8865 +4.0681 16 + + diff --git a/0_Si_bulk/4_bandstructure/Ref/plot_bands_Si.gnu b/0_water/4_electronic_states/Script/plot_eigenvalues.gnu similarity index 59% rename from 0_Si_bulk/4_bandstructure/Ref/plot_bands_Si.gnu rename to 0_water/4_electronic_states/Script/plot_eigenvalues.gnu index 6176253..c4ea43d 100644 --- a/0_Si_bulk/4_bandstructure/Ref/plot_bands_Si.gnu +++ b/0_water/4_electronic_states/Script/plot_eigenvalues.gnu @@ -2,9 +2,9 @@ # # # G N U P L O T -# Version 5.0 patchlevel 1 last modified 2015-06-07 +# Version 5.4 patchlevel 8 last modified 2023-06-01 # -# Copyright (C) 1986-1993, 1998, 2004, 2007-2015 +# Copyright (C) 1986-1993, 1998, 2004, 2007-2023 # Thomas Williams, Colin Kelley and many others # # gnuplot home: http://www.gnuplot.info @@ -12,12 +12,11 @@ # immediate help: type "help" (plot window: hit 'h') # set terminal aqua 0 title "Figure 0" size 846,594 font "Times-Roman,14" enhanced solid # set output -set term post landscape "Helvetica, 16" -set out "plot_bands_Si.ps" unset clip points set clip one unset clip two -set bar 1.000000 front +unset clip radial +set errorbars front 1.000000 set border 31 front lt black linewidth 1.000 dashtype solid set zdata set ydata @@ -25,10 +24,11 @@ set xdata set y2data set x2data set boxwidth +set boxdepth 0 set style fill empty border set style rectangle back fc bgnd fillstyle solid 1.00 border lt -1 -set style circle radius graph 0.02, first 0.00000, 0.00000 -set style ellipse size graph 0.05, 0.03, first 0.00000 angle 0 units xy +set style circle radius graph 0.02 +set style ellipse size graph 0.05, 0.03 angle 0 units xy set dummy x, y set format x "% h" set format y "% h" @@ -37,46 +37,57 @@ set format y2 "% h" set format z "% h" set format cb "% h" set format r "% h" +set ttics format "% h" set timefmt "%d/%m/%y,%H:%M" set angles radians +set tics back unset grid -set raxis +unset raxis +set theta counterclockwise right set style parallel front lt black linewidth 2.000 dashtype solid -set key title "" center -set key inside right top vertical Right noreverse enhanced autotitle nobox -set key noinvert samplen 4 spacing 1 width 0 height 0 +set key notitle +set key outside center top horizontal Right noreverse enhanced autotitle nobox +set key noinvert samplen 4 spacing 1 width 0 height 0 set key maxcolumns 0 maxrows 0 set key noopaque unset label unset arrow -set style increment default unset style line unset style arrow set style histogram clustered gap 2 title textcolor lt -1 unset object -set style textbox transparent margins 1.0, 1.0 border -unset logscale +unset walls +set style textbox transparent margins 1.0, 1.0 border lt -1 linewidth 1.0 set offsets 0, 0, 0, 0 set pointsize 1 set pointintervalbox 1 set encoding default unset polar unset parametric +unset spiderplot unset decimalsign +unset micro +unset minussign set view 60, 30, 1, 1 +set view azimuth 0 +set rgbmax 255 set samples 100, 100 set isosamples 10, 10 -set surface +set surface implicit +set surface unset contour set cntrlabel format '%8.3g' font '' start 5 interval 20 set mapping cartesian set datafile separator whitespace +set datafile nocolumnheaders unset hidden3d set cntrparam order 4 set cntrparam linear -set cntrparam levels auto 5 +set cntrparam levels 5 +set cntrparam levels auto +set cntrparam firstlinetype 0 unsorted set cntrparam points 5 -set size ratio 0 1,1 +set size ratio 2 1,1 set origin 0,0 set style data points set style function lines @@ -88,14 +99,14 @@ unset y2zeroaxis set xyplane relative 0.5 set tics scale 1, 0.5, 1, 1, 1 set mxtics default -set mytics default +set mytics 5.000000 set mztics default set mx2tics default set my2tics default set mcbtics default set mrtics default -set xtics border in scale 1,0.5 mirror norotate autojustify -set xtics norangelimit autofreq +set nomttics +unset xtics set ytics border in scale 1,0.5 mirror norotate autojustify set ytics norangelimit autofreq set ztics border in scale 1,0.5 nomirror norotate autojustify @@ -106,19 +117,12 @@ set cbtics border in scale 1,0.5 mirror norotate autojustify set cbtics norangelimit autofreq set rtics axis in scale 1,0.5 nomirror norotate autojustify set rtics norangelimit autofreq -unset paxis 1 tics -unset paxis 2 tics -unset paxis 3 tics -unset paxis 4 tics -unset paxis 5 tics -unset paxis 6 tics -unset paxis 7 tics +unset ttics set title "" -set title font "" norotate +set title font "" textcolor lt -1 norotate set timestamp bottom set timestamp "" -set timestamp font "" norotate -set rrange [ * : * ] noreverse nowriteback +set timestamp font "" textcolor lt -1 norotate set trange [ * : * ] noreverse nowriteback set urange [ * : * ] noreverse nowriteback set vrange [ * : * ] noreverse nowriteback @@ -126,55 +130,51 @@ set xlabel "" set xlabel font "" textcolor lt -1 norotate set x2label "" set x2label font "" textcolor lt -1 norotate -set xrange [ * : * ] noreverse nowriteback -set x2range [ * : * ] noreverse nowriteback +set xrange [ -0.100000 : 0.600000 ] noreverse writeback +set x2range [ * : * ] noreverse writeback set ylabel "" -set ylabel font "" textcolor lt -1 rotate by -270 +set ylabel font "" textcolor lt -1 rotate set y2label "" -set y2label font "" textcolor lt -1 rotate by -270 -set yrange [ * : * ] noreverse nowriteback -set y2range [ * : * ] noreverse nowriteback +set y2label font "" textcolor lt -1 rotate +set yrange [ * : * ] noreverse writeback +set y2range [ * : * ] noreverse writeback set zlabel "" set zlabel font "" textcolor lt -1 norotate -set zrange [ * : * ] noreverse nowriteback +set zrange [ * : * ] noreverse writeback set cblabel "" -set cblabel font "" textcolor lt -1 rotate by -270 -set cbrange [ * : * ] noreverse nowriteback -set paxis 1 range [ * : * ] noreverse nowriteback -set paxis 2 range [ * : * ] noreverse nowriteback -set paxis 3 range [ * : * ] noreverse nowriteback -set paxis 4 range [ * : * ] noreverse nowriteback -set paxis 5 range [ * : * ] noreverse nowriteback -set paxis 6 range [ * : * ] noreverse nowriteback -set paxis 7 range [ * : * ] noreverse nowriteback +set cblabel font "" textcolor lt -1 rotate +set cbrange [ * : * ] noreverse writeback +set rlabel "" +set rlabel font "" textcolor lt -1 norotate +set rrange [ * : * ] noreverse writeback +unset logscale +unset jitter set zero 1e-08 set lmargin -1 set bmargin -1 set rmargin -1 set tmargin -1 -set locale "en_IE.UTF-8" +set locale "C" set pm3d explicit at s set pm3d scansautomatic set pm3d interpolate 1,1 flush begin noftriangles noborder corners2color mean +set pm3d clip z +set pm3d nolighting set palette positive nops_allcF maxcolors 0 gamma 1.5 color model RGB set palette rgbformulae 7, 5, 15 set colorbox default -set colorbox vertical origin screen 0.9, 0.2, 0 size screen 0.05, 0.6, 0 front bdefault +set colorbox vertical origin screen 0.9, 0.2 size screen 0.05, 0.6 front noinvert bdefault set style boxplot candles range 1.50 outliers pt 7 separation 1 labels auto unsorted set loadpath -set fontpath +set fontpath set psdir set fit brief errorvariables nocovariancevariables errorscaling prescale nowrap v5 GNUTERM = "aqua" -ARGC = 0 -ARG0 = "" +I = {0.0, 1.0} +VoxelDistance = 0.0 +Evac = 0.23 +HOMO = -6.996 x = 0.0 -## Last datafile plotted: "plot.dat" -set xtics ("L" 0,"{/Symbol G}" 0.866,"X" 1.866,"X" 2.866,"K" 3.2196,"{/Symbol G}" 4.2802) -set grid x -set yrange [-13:7] -plot "plot.dat" u 1:($2-6.2154) t "" w lp pt 7 ps 0.5, 0 t "" w l lt 0 -set out -set term x11 -replot +## Last datafile plotted: "eigenvalues.dat" +plot Evac w l lt 0 t "Vacuum",HOMO w l lt 0 t "HOMO","eigenvalues.dat" u (0):1:(0.5):(0) w arrows nohead lc "black" t "","" u (0):1:2 w labels offset -2, char -0.1 t "" # EOF diff --git a/0_water/4_electronic_states/dos.in b/0_water/4_electronic_states/dos.in new file mode 100644 index 0000000..e917a11 --- /dev/null +++ b/0_water/4_electronic_states/dos.in @@ -0,0 +1,7 @@ + &dos + outdir='./tmp' + prefix='H2O' + fildos="H2O.dos.dat", + degauss=.01 + Emin=-26.0, Emax=3.0, DeltaE=0.01 + / diff --git a/0_water/4_electronic_states/states.in b/0_water/4_electronic_states/states.in new file mode 100644 index 0000000..1f1df05 --- /dev/null +++ b/0_water/4_electronic_states/states.in @@ -0,0 +1,15 @@ +&inputpp + prefix="H2O" + outdir="./tmp" + filplot="psi2" + plot_num=7 + kpoint=1 + kband(1)=1 + kband(2)=8 + lsign=.true. +/ +&plot + iflag=3 + output_format=6 + fileout=".cube" +/ diff --git a/0_water/README.md b/0_water/README.md new file mode 100644 index 0000000..5c08086 --- /dev/null +++ b/0_water/README.md @@ -0,0 +1,35 @@ +# Water molecule (0_water) + +In this first tutorial we consider a simple and familiar system: the water (H2O) molecule. + +We will show how to run simple input files to compute the geometry and ground state electronic properties of H2O using quantum-ESPRESSO. + + + +## Running the exercise + Enter each sub-directory in numerical order, and follow the detailed instructions in each README file. + - [0_start](0_start) + - View an input file for a molecule in a box + - Visualize the system with xcrysden + - Run a self-consistent calculation using pw.x + - Understand the output + - [1_cutoff](1_cutoff) + - Converge the kinetic energy cutoff for total energy and HOMO-LUMO gap + - Scaling with G-vectors + - [2_geometry](2_geometry) + - Optimize the geometry of H2O + - Converge the cutoff for the geometry + - Constrained geometry optimization + - [3_charge_density](3_charge_density) + - Calculate and visualize the charge density + - Calculate the dipole moment and vacuum level + - [4_electronic_states](4_electronic_states) + - Plot the energy levels and electronic states of H2O + +## Documentation + 1. Follow the detailed instructions in the README files + 2. Input files for quantum-ESPRESSO are described in + - [INPUT_PW](https://www.quantum-espresso.org/Doc/INPUT_PW.html) + - [INPUT_PP](https://www.quantum-espresso.org/Doc/INPUT_PP.html) + - [everything else](https://www.quantum-espresso.org/resources/users-manual/input-data-description) + diff --git a/0_water/water_intro.png b/0_water/water_intro.png new file mode 100644 index 0000000..b17d976 Binary files /dev/null and b/0_water/water_intro.png differ diff --git a/1_BN/.DS_Store b/1_BN/.DS_Store new file mode 100644 index 0000000..51230d3 Binary files /dev/null and b/1_BN/.DS_Store differ diff --git a/1_BN/0_test_vacuum/BN.scf.in b/1_BN/0_test_vacuum/BN.scf.in index eab5d75..7f758d3 100644 --- a/1_BN/0_test_vacuum/BN.scf.in +++ b/1_BN/0_test_vacuum/BN.scf.in @@ -5,9 +5,9 @@ tstress = .true. tprnfor = .true. pseudo_dir = '../../Pseudo' - outdir = '' + outdir = './' verbosity = 'high' - disk_io = 'minimal' + disk_io = 'minimal' wf_collect = .true. / &system @@ -16,8 +16,8 @@ celldm(3) = 6 nat = 2 ntyp = 2 - ecutwfc = 40 - nbnd = 4 + ecutwfc = 20 + nbnd = 5 / &electrons conv_thr = 1.0d-8 @@ -38,4 +38,4 @@ B 0.000000000 0.577350300 0.00 N 0.500000000 0.288675100 0.00 K_POINTS {automatic} -12 12 1 1 1 1 +8 8 1 1 1 1 diff --git a/1_BN/0_test_vacuum/README.md b/1_BN/0_test_vacuum/README.md index 6fd8a05..a9c26af 100644 --- a/1_BN/0_test_vacuum/README.md +++ b/1_BN/0_test_vacuum/README.md @@ -1,22 +1,61 @@ -# Test vacuum -We need a criteria to define the smallest amount of empty space/vacuum between systems in two adjacent supercells required in order form them to be considered as isolated systems. -To do this we can calculate the potential along the z axis of our supercell. In the proximity of the atoms, V will present a deep. Moving away from the atoms and into the Vacuum region we will observe the potential going to a constant that defines the "vacuum level". -When this behavior is observed, we can say that the potential of one layer in a supercell does not interact with that of another, hence they are isolated. +# Low dimensional systems +In this tutorial we investigate a thin (1 monolayer) sheet of boron nitride. +Since quantum-ESPRESSO works only with periodic systems, we create a supercell full of empty space in order to mimic a truly isolated 2D sheet. + 1. Examine the input file BN.scf.in + ``` + cat BN.scf.in + ... + &system + ibrav = 4 + celldm(1) = 4.68 + celldm(3) = 6 + ... + ``` + and view it with Xcrysden (do not reduce dimensionality). + Verify that the distance between layers is given by 4.68 bohr x 6 = 14.85 Angstrom (this is the meaning of celldm(3) when ibrav=4, i.e. c/a). + ![BN supercell](Ref/BN.scf.png?raw=true "BN supercell") - 1. Run the calculation + 2. Since the repeated layers (images) are separated by empty space, we can compute the vacuum level. To do this, we compute the electrostatic potential V along the z axis. Near the atoms, V will show a dip, while far away from the atoms the potential will tend to a constant value: the vacuum level. The calculation is in two parts. First the potential is computed using pp.x in a 3D box defined by the cell (BN.pot). Then we make a planar average on (x,y) of BN.pot for a set of z values: + ``` + pw.x < BN.scf.in > BN.scf.out + pp.x < pp.in + average.x < average.in > average.out + ``` + This creates a file called "avg.dat". + Note: average.x must be run in serial, so if you are using mpirun, use "mpirun -np 1 average.x" + + 3. Now plot the data with gnuplot and extract the value in the middle of the vacuum. The potential is given in Rydberg units (1 Ry=13.606eV) + ``` + gnuplot + gnuplot> plot "avg.dat" w l + ``` + + 4. Compute the ionization energy for the BN sheet, using IE=Evac - VBM. + +# Test vacuum size +If the vacuum is large enough, the potential between layers is flat and we can say that the layers do not interact with their images, i.e. they are isolated. We can test this by varying the size of the vacuum until we reach convergence. Do this by changing celldm(3). + + 1. Make a copy of the input file and change celldm(1) from 6 to 1: ``` - pw.x < BN.scf_cdm?.in > BN.scf_cdm?.out ?=(1,2,3,4,5,6) + cp BN.scf.in BN.scf_cdm1.in + vi BN.scf_cdm1.in (or use sed) + pw.x < BN.scf_cdm1.in > BN.scf_cdm1.out ``` - 2. Run the post-processing + 2. Run the post-processing ``` pp.x < pp.in - average.x < average.in > avg_cdm?.dat - mv avg.dat avg_cdm?-plot.dat + average.x < average.in > average.out + mv avg.dat avg_cdm1-plot.dat ``` - 3. Repeat step 1 and 2 with different celldm(3) and compare their results (change the name of the inputs/outputs) + 3. Repeat step 1 and 2 changing celldm(3) to 1,2,3,4,5,6 and compare their results. Change the name of the input and avg.dat file each time. ``` gnuplot gnuplot> plot for [i=1:6] "avg_cdm".i."-plot.dat" t "cdm".i w l ``` + ![Dependence of electrostatic potential on cell size](Ref/Vacuum.png?raw=true "Potential vs cell size") + + 4. ADVANCED USERS: The script run_vacuum in the Scripts folder will perform steps 1-2 automatically. Note also the use of a function, called by the script, to create an input file for each celldm(3). + +### When you have completed this tutorial, you can move on to [1_variable_cell: Variable cell optimization](../1_variable_cell) diff --git a/1_BN/0_test_vacuum/Ref/BN.scf.png b/1_BN/0_test_vacuum/Ref/BN.scf.png new file mode 100644 index 0000000..c2e270d Binary files /dev/null and b/1_BN/0_test_vacuum/Ref/BN.scf.png differ diff --git a/1_BN/0_test_vacuum/BN.scf_cdm1.in b/1_BN/0_test_vacuum/Ref/BN.scf_cdm1.in similarity index 100% rename from 1_BN/0_test_vacuum/BN.scf_cdm1.in rename to 1_BN/0_test_vacuum/Ref/BN.scf_cdm1.in diff --git a/1_BN/0_test_vacuum/BN.scf_cdm2.in b/1_BN/0_test_vacuum/Ref/BN.scf_cdm2.in similarity index 100% rename from 1_BN/0_test_vacuum/BN.scf_cdm2.in rename to 1_BN/0_test_vacuum/Ref/BN.scf_cdm2.in diff --git a/1_BN/0_test_vacuum/BN.scf_cdm3.in b/1_BN/0_test_vacuum/Ref/BN.scf_cdm3.in similarity index 100% rename from 1_BN/0_test_vacuum/BN.scf_cdm3.in rename to 1_BN/0_test_vacuum/Ref/BN.scf_cdm3.in diff --git a/1_BN/0_test_vacuum/BN.scf_cdm4.in b/1_BN/0_test_vacuum/Ref/BN.scf_cdm4.in similarity index 100% rename from 1_BN/0_test_vacuum/BN.scf_cdm4.in rename to 1_BN/0_test_vacuum/Ref/BN.scf_cdm4.in diff --git a/1_BN/0_test_vacuum/BN.scf_cdm5.in b/1_BN/0_test_vacuum/Ref/BN.scf_cdm5.in similarity index 100% rename from 1_BN/0_test_vacuum/BN.scf_cdm5.in rename to 1_BN/0_test_vacuum/Ref/BN.scf_cdm5.in diff --git a/1_BN/0_test_vacuum/BN.scf_cdm6.in b/1_BN/0_test_vacuum/Ref/BN.scf_cdm6.in similarity index 100% rename from 1_BN/0_test_vacuum/BN.scf_cdm6.in rename to 1_BN/0_test_vacuum/Ref/BN.scf_cdm6.in diff --git a/1_BN/0_test_vacuum/Ref/Vacuum b/1_BN/0_test_vacuum/Ref/Vacuum.pdf similarity index 100% rename from 1_BN/0_test_vacuum/Ref/Vacuum rename to 1_BN/0_test_vacuum/Ref/Vacuum.pdf diff --git a/1_BN/0_test_vacuum/Ref/Vacuum.png b/1_BN/0_test_vacuum/Ref/Vacuum.png new file mode 100644 index 0000000..7cf6459 Binary files /dev/null and b/1_BN/0_test_vacuum/Ref/Vacuum.png differ diff --git a/1_BN/0_test_vacuum/Scripting/average.in b/1_BN/0_test_vacuum/Scripting/average.in new file mode 100644 index 0000000..e671fd5 --- /dev/null +++ b/1_BN/0_test_vacuum/Scripting/average.in @@ -0,0 +1,6 @@ +1 +BN.pot +1.D0 +1000 +3 +0.5 \ No newline at end of file diff --git a/1_BN/0_test_vacuum/functions b/1_BN/0_test_vacuum/Scripting/functions similarity index 98% rename from 1_BN/0_test_vacuum/functions rename to 1_BN/0_test_vacuum/Scripting/functions index 39891d0..846d159 100644 --- a/1_BN/0_test_vacuum/functions +++ b/1_BN/0_test_vacuum/Scripting/functions @@ -41,6 +41,6 @@ B 0.000000000 0.577350300 0.00 N 0.500000000 0.288675100 0.00 K_POINTS {automatic} -12 12 1 1 1 1 +8 8 1 1 1 1 EOF } diff --git a/1_BN/0_test_vacuum/Scripting/pp.in b/1_BN/0_test_vacuum/Scripting/pp.in new file mode 100644 index 0000000..e1f1495 --- /dev/null +++ b/1_BN/0_test_vacuum/Scripting/pp.in @@ -0,0 +1,7 @@ +&INPUTPP + prefix = 'BN', + outdir = 'tmp', + filplot = 'BN.pot', + plot_num = 11 +/ + diff --git a/1_BN/0_test_vacuum/run_vacuum b/1_BN/0_test_vacuum/Scripting/run_vacuum similarity index 98% rename from 1_BN/0_test_vacuum/run_vacuum rename to 1_BN/0_test_vacuum/Scripting/run_vacuum index f23b13c..c806619 100755 --- a/1_BN/0_test_vacuum/run_vacuum +++ b/1_BN/0_test_vacuum/Scripting/run_vacuum @@ -10,7 +10,7 @@ echo "Started at: " `date` CELL_DIM=4.68 -CUTOFF=40 +CUTOFF=20 nbnd=4 PREFIX=BN diff --git a/1_BN/0_test_vacuum/pp.in b/1_BN/0_test_vacuum/pp.in index e1f1495..4ffae54 100644 --- a/1_BN/0_test_vacuum/pp.in +++ b/1_BN/0_test_vacuum/pp.in @@ -1,6 +1,6 @@ &INPUTPP prefix = 'BN', - outdir = 'tmp', + outdir = './', filplot = 'BN.pot', plot_num = 11 / diff --git a/1_BN/1_variable_cell/BN.vc-cell-atoms.in b/1_BN/1_variable_cell/BN.vc-cell-atoms.in new file mode 100644 index 0000000..cd92279 --- /dev/null +++ b/1_BN/1_variable_cell/BN.vc-cell-atoms.in @@ -0,0 +1,44 @@ +&control + calculation = 'vc-relax' + restart_mode = 'from_scratch' + prefix = 'BN' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&system + ibrav = 4 + celldm(1) = 4.68 + celldm(3) = 6 + nat = 2 + ntyp = 2 + ecutwfc = 20 + nbnd = 5 +/ +&electrons + conv_thr = 1.0d-8 + mixing_mode = 'plain' + mixing_beta = 0.7d0 +/ +&ions + ion_dynamics='bfgs', + upscale=10 +/ +&cell + cell_dofree='2Dxy' +/ + +ATOMIC_SPECIES +B 10.811 B.pz-vbc.UPF +N 14.067 N.pz-vbc.UPF + +ATOMIC_POSITIONS {alat} +B 0.000000000 0.5 0.00 +N 0.500000000 0.2 0.25 + +K_POINTS {automatic} +8 8 1 1 1 1 diff --git a/1_BN/1_variable_cell/BN.vc-cell.in b/1_BN/1_variable_cell/BN.vc-cell.in new file mode 100644 index 0000000..da4bdfe --- /dev/null +++ b/1_BN/1_variable_cell/BN.vc-cell.in @@ -0,0 +1,44 @@ +&control + calculation = 'vc-relax' + restart_mode = 'from_scratch' + prefix = 'BN' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&system + ibrav = 4 + celldm(1) = 4.68 + celldm(3) = 6 + nat = 2 + ntyp = 2 + ecutwfc = 20 + nbnd = 5 +/ +&electrons + conv_thr = 1.0d-8 + mixing_mode = 'plain' + mixing_beta = 0.7d0 +/ +&ions + ion_dynamics='bfgs', + upscale=10 +/ +&cell + cell_dofree='2Dxy' +/ + +ATOMIC_SPECIES +B 10.811 B.pz-vbc.UPF +N 14.067 N.pz-vbc.UPF + +ATOMIC_POSITIONS {alat} +B 0.000000000 0.577350300 0.00 +N 0.500000000 0.288675100 0.00 + +K_POINTS {automatic} +8 8 1 1 1 1 diff --git a/1_BN/1_variable_cell/README.md b/1_BN/1_variable_cell/README.md new file mode 100644 index 0000000..8b4681a --- /dev/null +++ b/1_BN/1_variable_cell/README.md @@ -0,0 +1,30 @@ +# Variable cell relaxation +In this tutorial we will optimize the BN monolayer lattice constant by using an iterative relaxation scheme implemented in quantum-ESPRESSO. Here, both the atomic positions as well as the cell lattice vectors are allowed to change while the forces and stresses in the cell are minimized. + + 1. Examine the input file BN.vc-cell.in + ``` + cat BN.vc-cell.in + ... + &ions + ion_dynamics='bfgs', + upscale=10 + / + &cell + cell_dofree='2Dxy' + / + ... + ``` + In the &cell namelist the variable cell_dofree imposes some constraints on the optimization. For instance, you might want to keep the volume constant, or keep the angles fixed, etc. In this case we do not want to allow the cell vector between images to vary (a3). From the documention we understand '2Dxy' describes best our requirements. + + 2. Now we simply launch the code. + ``` + pw.x < BN.vc-cell.in > BN.vc-cell.out + ``` + As you can imagine, this type of run can be very slow. Here, we are fortunate that the atomic forces are always zero, so only the stresses vary. When finished, view the output with Xcrysden as an animation. + ``` + xcrysden --pwo BN.vc-cell.out + ``` + + 3. Now try the same with the file BN.vc-cell-atoms.in, for which the N atoms have been shifted also out-of-plane. + + 4. ADVANCED USERS: Try using other settings for cell_dofree. diff --git a/1_BN/1_opt/BN.bnd_10.nscf.in b/1_BN/2_opt_scripting/BN.bnd_10.nscf.in similarity index 100% rename from 1_BN/1_opt/BN.bnd_10.nscf.in rename to 1_BN/2_opt_scripting/BN.bnd_10.nscf.in diff --git a/1_BN/1_opt/BN.bnd_15.nscf.in b/1_BN/2_opt_scripting/BN.bnd_15.nscf.in similarity index 100% rename from 1_BN/1_opt/BN.bnd_15.nscf.in rename to 1_BN/2_opt_scripting/BN.bnd_15.nscf.in diff --git a/1_BN/1_opt/BN.bnd_5.nscf.in b/1_BN/2_opt_scripting/BN.bnd_5.nscf.in similarity index 100% rename from 1_BN/1_opt/BN.bnd_5.nscf.in rename to 1_BN/2_opt_scripting/BN.bnd_5.nscf.in diff --git a/1_BN/1_opt/BN.kpt_15.nscf.in b/1_BN/2_opt_scripting/BN.kpt_15.nscf.in similarity index 100% rename from 1_BN/1_opt/BN.kpt_15.nscf.in rename to 1_BN/2_opt_scripting/BN.kpt_15.nscf.in diff --git a/1_BN/1_opt/BN.kpt_21.nscf.in b/1_BN/2_opt_scripting/BN.kpt_21.nscf.in similarity index 100% rename from 1_BN/1_opt/BN.kpt_21.nscf.in rename to 1_BN/2_opt_scripting/BN.kpt_21.nscf.in diff --git a/1_BN/1_opt/BN.kpt_30.nscf.in b/1_BN/2_opt_scripting/BN.kpt_30.nscf.in similarity index 100% rename from 1_BN/1_opt/BN.kpt_30.nscf.in rename to 1_BN/2_opt_scripting/BN.kpt_30.nscf.in diff --git a/1_BN/1_opt/BN.pw2gw.in b/1_BN/2_opt_scripting/BN.pw2gw.in similarity index 100% rename from 1_BN/1_opt/BN.pw2gw.in rename to 1_BN/2_opt_scripting/BN.pw2gw.in diff --git a/1_BN/1_opt/BN.scf.in b/1_BN/2_opt_scripting/BN.scf.in similarity index 100% rename from 1_BN/1_opt/BN.scf.in rename to 1_BN/2_opt_scripting/BN.scf.in diff --git a/1_BN/1_opt/README.md b/1_BN/2_opt_scripting/README.md similarity index 100% rename from 1_BN/1_opt/README.md rename to 1_BN/2_opt_scripting/README.md diff --git a/1_BN/1_opt/eps_bnd.gnu b/1_BN/2_opt_scripting/eps_bnd.gnu similarity index 100% rename from 1_BN/1_opt/eps_bnd.gnu rename to 1_BN/2_opt_scripting/eps_bnd.gnu diff --git a/1_BN/1_opt/eps_kpt.gnu b/1_BN/2_opt_scripting/eps_kpt.gnu similarity index 100% rename from 1_BN/1_opt/eps_kpt.gnu rename to 1_BN/2_opt_scripting/eps_kpt.gnu diff --git a/1_BN/1_opt/functions b/1_BN/2_opt_scripting/functions similarity index 100% rename from 1_BN/1_opt/functions rename to 1_BN/2_opt_scripting/functions diff --git a/1_BN/1_opt/run_broad b/1_BN/2_opt_scripting/run_broad similarity index 100% rename from 1_BN/1_opt/run_broad rename to 1_BN/2_opt_scripting/run_broad diff --git a/1_BN/1_opt/run_opt b/1_BN/2_opt_scripting/run_opt similarity index 100% rename from 1_BN/1_opt/run_opt rename to 1_BN/2_opt_scripting/run_opt diff --git a/1_BN/1_opt/run_plot b/1_BN/2_opt_scripting/run_plot similarity index 100% rename from 1_BN/1_opt/run_plot rename to 1_BN/2_opt_scripting/run_plot diff --git a/1_BN/README.md b/1_BN/README.md index 48d0f3a..b538dd3 100644 --- a/1_BN/README.md +++ b/1_BN/README.md @@ -1,12 +1,15 @@ # Two-dimensional boron nitride (1_BN) -Example on how to run calculations for a material that is not periodic in all dimension. -The system will still be calculate using the periodic boundary condition. +Here we will learn how to run a calculation for a material that is not periodic in all dimensions. +The system will still be calculated using the periodic boundary condition. The trick is to put enough vacuum between the 2D layer and the cell border, -that the 2 layer next to each other will be far enough to not interact. +so that the repeating layers are far enough apart that they do not interact. ## Purpose - 1. Calculation on non fully periodic materials. - 2. Test the required vacuum/calculate the vacuum potential. + 1. Calculate a non fully periodic material using a supercell. + 2. Compute an observable quantity like the ionization energy or work function. + 3. Test the convergence with respect to cell/vacuum size. + 4. Geometry optimization using variable cell relaxation. ## Running the exercise - 1. Run the exercise from the folders following the numeric order + 1. Run the exercises in the folder [0_test_vacuum](0_test_vacuum). + 2. Run the exercises in the folder [1_variable_cell](1_variable_cell). diff --git a/2_Graphene/0_cutoff/README.md b/2_Graphene/0_cutoff/README.md new file mode 100644 index 0000000..e445a4e --- /dev/null +++ b/2_Graphene/0_cutoff/README.md @@ -0,0 +1,42 @@ +# Convergence on the kinetic energy cutoff +Like in the bulk Si tutorial, we start by testing convergence with respect to the kinetic energy cutoff, ecutwfc. + 1. First take a look at the system with xcrysden. + ``` + % xcrysden --pwi graphene.scf.in + ``` + First leave "Do not reduce dimensionality" checked. + Click Modify -> Numer of units drawn -> Expand to 3x3x3. + ![Graphene geometry](Ref/graphene-supercell.png?raw=true "Graphene geometry") + + We have constructed what is known as a "supercell". Each supercell contains a thin slab sandwiched between thicker layers of empty space (vacuum). The unit cell contains 2 atoms of C, and the slab is only a single atom thick (a monolayer). Since quantum-ESPRESSO uses periodic boundary conditions, the system is composed of infinite sheets in the x-y plane, periodically repeated in the z direction. We will look more closely at the geometry in the following tutorials. First, however, we must carry out some convergence tests. + + 2. As in the case of bulk Si, we start with the kinetic energy cutoff. Change the value of `ecutwfc` from 10 up to 100 Ry in regular steps. Change the name of the output file each time. + ``` + % pw.x < graphene.scf.in > graphene.scf.out_10Ry + ``` + You can also make this change directly to the original input file using the `sed` command: +ecutwfc = 20 + ``` + % sed -e 's/ecutwfc = 20/ecutwfc = 10/' graphene.scf.in > graphene.scf.in_ecut + % grep 'ecutwfc' graphene.scf.in_ecut + ecutwfc = 10, + % pw.x < graphene.scf.in_ecut > graphene.scf.out_10Ry + ``` + Repeat for 10,20,30,50,70,100 Ry. + ``` + [...] + % pw.x < graphene.scf.in_ecut > graphene.scf.out_100Ry + ``` + 4. Using grep (See Si bulk tutorial) paste the cutoffs and total energies into a 2 column file (Ecut,Etot) called 'Etot_vs_Ecut.dat' and plot it. + + ![Total energy vs kinetic energy cutoff](Ref/Etot_vs_Ecut.png?raw=true "Total energy vs kinetic energy cutoff") + + You will notice that a much higher cutoff is needed for C than for Si, for the same family of pseudopotential (norm-conserving): we say C is "harder" than Si. For the sake of this tutorial, however, let's keep a (dangerously?) low cutoff of 20 Ry. + 6. ADVANCED USERS: The shell scripts 'run_ecut' and 'run_plots' in the 'Script' directory will do everything automatically from step 3 to 5 (explained using comments inside the script). You may first have to modify the ENVIRONMENT_VARIABLES file in the root directory. The scripts must be run from the main 0_cutoff directory (or copied there). Hit 'q' to cycle through plot windows as they appear. Inspect the PDFs or PNGs that are created. + ``` + ./Script/run_ecut + ./Script/run_plots + ``` + NB: Do not use the scripts for your own projects unless you understand well how they work! + +### When you have completed this tutorial, you can move on to [1_ksmear: Convergence with k-points and smearing](../1_ksmear) diff --git a/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.dat b/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.dat new file mode 100644 index 0000000..674d247 --- /dev/null +++ b/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.dat @@ -0,0 +1,9 @@ +# Ecut(Ry) Energy(Ry) +10 -21.03205412 +20 -22.10265438 +30 -22.49801557 +40 -22.64357462 +60 -22.73677018 +80 -22.75204196 +100 -22.75542228 +120 -22.75621807 diff --git a/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.pdf b/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.pdf new file mode 100644 index 0000000..9fb7158 Binary files /dev/null and b/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.pdf differ diff --git a/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.png b/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.png new file mode 100644 index 0000000..8cf4d53 Binary files /dev/null and b/2_Graphene/0_cutoff/Ref/Etot_vs_Ecut.png differ diff --git a/2_Graphene/0_cutoff/Ref/graphene-supercell.png b/2_Graphene/0_cutoff/Ref/graphene-supercell.png new file mode 100644 index 0000000..1da8603 Binary files /dev/null and b/2_Graphene/0_cutoff/Ref/graphene-supercell.png differ diff --git a/2_Graphene/0_cutoff/Script/run_ecut b/2_Graphene/0_cutoff/Script/run_ecut new file mode 100755 index 0000000..d8254f1 --- /dev/null +++ b/2_Graphene/0_cutoff/Script/run_ecut @@ -0,0 +1,84 @@ +#!/usr/bin/env bash +#Every 1st line of a bas script start with #! followed by the shell that should run the script + +source ../../ENVIRONMENT_VARIABLES #Load variables/code present in a different file +echo "BIN_DIR:" $BIN_DIR #echo -> print a string to the stdout + #$NAME -> recal the value of a variable of name NAME +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +# Prepare the files to be plotted +SAVE=Etot_vs_Ecut-script.dat #NAME=something assign a variable of name NAME and value something (can be a string ora number) + #!!!!!! There must be no spaces when assigning variable + #Use "... ..." for a string with spaces +echo -e "# Ecut(Ry)\tEnergy(Ry)" > $SAVE # COMMAND > NAME write the stdout of the command COMMAND into the file NAME + #Create the file if it does not exist + #Overwrite the file it exist + #Use >> to append at the end of the file + +# Loop over cutoff energies +for ecut in 10 20 30 40 60 80 100 120; do #for NAME in LIST; do ... done + #cicle the variable NAME in a list of elements + +IN=graphene_script.scf.in +OUT=graphene_script.scf.out_Ecut$ecut + #< $IN << EOF +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = "$PSEUDO_DIR" + outdir = "$TMP_DIR" + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = $ecut , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS automatic + 3 3 1 0 0 0 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` #COMMAND1 | COMMAND2 pipe stdout of COMMAND1 into the stdin of COMMAND2 + #grep TEXT look for every line containing the text TEXT and print it in the stdout + #tr -dc LIST (delete complementary) deletes every character that is not present + #in the list LIST +echo -e "$ecut\t\t$ENERGY" >> $SAVE + +done # end of main loop over cutoff energy + +echo "Run completed at: " `date` +echo "Now run the run_plots script" + diff --git a/2_Graphene/0_cutoff/Script/run_plots b/2_Graphene/0_cutoff/Script/run_plots new file mode 100755 index 0000000..7f97269 --- /dev/null +++ b/2_Graphene/0_cutoff/Script/run_plots @@ -0,0 +1,42 @@ +#!/usr/bin/env bash + +SAVE=Etot_vs_Ecut-script.dat +GAP=Gap_vs_Ecut-script.dat + +#Print a gnuplot script to plot the 2 column files +cat > plot-energy-script.gnu < `k-path selection`, and verify the BZ is compressed along the z direction. + Identify the coordinates of the special point K, and exit. + Now look at the input file itself: + ``` + K_POINTS automatic + 3 3 1 0 0 0 + ``` + Notice that we use a 2D grid of k-points in the xy-plane: there is no need to sample in the z-direction as the BZ is almost flat. + Now run the code, saving the output file + ``` + % pw.x < graphene.scf.in > graphene.scf.out + ``` + Notice that this choice of k-point grid (odd, unshifted) includes the K point (i.e. the position of the zero gap) by design. + ``` + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222 + k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 1.3333333 + k( 3) = ( 0.3333333 0.3333333 0.0000000), wk = 0.4444444 + ``` + Check the size of the band gap by looking at the eigenvalues. + +2. The other main change in the input file is the introduction of `smearing`. Smearing is a mathematical trick implemented in DFT codes to help convergence in metallic systems. It is needed due to the sharp change in occupation that occurs when crossing the Fermi level: during the SCF cycle, a band can jump from being occupied in one step to unoccupied in the next, leading to a phenomenon called charge sloshing that hinders convergence. To overcome this, we replace the step function that describes the occupations with a smoother distribution, e.g. the Fermi-Dirac one. In quantum-ESPRESSO there are several possibilities: `gaussian`, `fermi-dirac`, `methfessel-paxton`, and `marzari-vanderbilt` (cold) smearing. The width of the smearing function, sigma, is determined by the parameter `degauss`. + ``` + occupations = 'smearing' , + degauss = 0.10 , + smearing = 'gaussian' , + ``` + The convergence with k-points depends on the smearing. However, the final results should not depend on the smearing. Hence we must test convergence on k-points and smearing simultaneously. + + First let's test gaussian smearing. Set degauss to 0.1 Ry, and modify the input file to use 3x3x1, 6x6x1, 9x9x1, and 12x12x1 k-point grids. Then lower the smearing to 0.05, 0.01, and 0.003, repeating the convergence with k each time. The idea is to fix the smearing and converge with k-points for that smearing value. + ``` + % pw.x < graphene.scf.in > graphene.scf.out_g0.1_3x3x1_gaussian + % pw.x < graphene.scf.in > graphene.scf.out_g0.1_6x6x1_gaussian + ... + % pw.x < graphene.scf.in > graphene.scf.out_g0.003_12x12x1_gaussian + ``` + When you've finished, collect the data in file called `Etot_vs_kgrid.dat_gaussian` for plotting: + ``` + # Sigma N NxNxN NKTOT energy(Ry) + 0.003 3 3x3x1 3 -22.10194806 + 0.003 6 6x6x1 7 -22.14608519 + 0.003 9 9x9x1 12 -22.15240245 + 0.003 12 12x12x1 19 -22.15279104 + + + 0.01 3 3x3x1 3 -22.10370332 + 0.01 6 6x6x1 7 -22.14652400 + ... + ``` + Last, repeat the exercise for `marzari-vanderbilt` smearing. Plot the total energy as a function of smearing and k-point grid. + A complete set of data is also provided in the Ref folder. + ![Smearing in graphene](Ref/smearing-script-new.png?raw=true "Smearing") + + In principle we are converging the calculation with k-points for each value of degauss. At higher smearing (>0.1Ry), it is clear the data is not converged with k-points. Of course, it depends on the precision required. The blue box in the figure indicates +/-1mRy/atom range about the converged value. + + Graphene is something of a special case. The convergence is quite different for a true metal like Al. In that case, one cannot reduce the smearing too much: the energy levels must have some overlap, or else the advantage of broadening is lost. + +3. ADVANCED USERS: Clearly, these tests are very tedious. It is better to use a bash script to automate the process. + Try running the scripts in the Script folder + ``` + % ./Script/run_smearing + % ./Script/run_plots + ``` + As before, modify ENVIRONMENT_VARIABLES appropriately if necessary. + + NB: Do not use the scripts for your own projects unless you understand well how they work! + +### When you have completed this tutorial, you can move on to [2_vacuum: Convergence with vacuum](../2_vacuum) diff --git a/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid-script-new.dat_gaussian b/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid-script-new.dat_gaussian new file mode 100644 index 0000000..c846692 --- /dev/null +++ b/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid-script-new.dat_gaussian @@ -0,0 +1,31 @@ +# Sigma N NxNxN NKTOT energy(Ry) +0.003 3 3x3x1 3 -22.10194806 +0.003 6 6x6x1 7 -22.14608519 +0.003 9 9x9x1 12 -22.15240245 +0.003 12 12x12x1 19 -22.15279104 + + +0.01 3 3x3x1 3 -22.10370332 +0.01 6 6x6x1 7 -22.14652400 +0.01 9 9x9x1 12 -22.15259748 +0.01 12 12x12x1 19 -22.15290074 + + +0.05 3 3x3x1 3 -22.11373335 +0.05 6 6x6x1 7 -22.14903216 +0.05 9 9x9x1 12 -22.15371324 +0.05 12 12x12x1 19 -22.15353491 + + +0.1 3 3x3x1 3 -22.12628306 +0.1 6 6x6x1 7 -22.15246495 +0.1 9 9x9x1 12 -22.15582704 +0.1 12 12x12x1 19 -22.15545071 + + +0.2 3 3x3x1 3 -22.15457857 +0.2 6 6x6x1 7 -22.17032272 +0.2 9 9x9x1 12 -22.17369239 +0.2 12 12x12x1 19 -22.17330393 + + diff --git a/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid-script-new.dat_m-v b/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid-script-new.dat_m-v new file mode 100644 index 0000000..92174ec --- /dev/null +++ b/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid-script-new.dat_m-v @@ -0,0 +1,31 @@ +# Sigma N NxNxN NKTOT energy(Ry) +0.003 3 3x3x1 3 -22.10163339 +0.003 6 6x6x1 7 -22.14600652 +0.003 9 9x9x1 12 -22.15236749 +0.003 12 12x12x1 19 -22.15277137 + + +0.01 3 3x3x1 3 -22.10265440 +0.01 6 6x6x1 7 -22.14626177 +0.01 9 9x9x1 12 -22.15248093 +0.01 12 12x12x1 19 -22.15283518 + + +0.05 3 3x3x1 3 -22.10848876 +0.05 6 6x6x1 7 -22.14772046 +0.05 9 9x9x1 12 -22.15312417 +0.05 12 12x12x1 19 -22.15313590 + + +0.1 3 3x3x1 3 -22.11559788 +0.1 6 6x6x1 7 -22.14841279 +0.1 9 9x9x1 12 -22.15067703 +0.1 12 12x12x1 19 -22.15037184 + + +0.2 3 3x3x1 3 -22.11611585 +0.2 6 6x6x1 7 -22.12899792 +0.2 9 9x9x1 12 -22.13246165 +0.2 12 12x12x1 19 -22.13202928 + + diff --git a/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid.dat_gaussian b/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid.dat_gaussian new file mode 100644 index 0000000..0217a3d --- /dev/null +++ b/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid.dat_gaussian @@ -0,0 +1,29 @@ +# Sigma N NxNxN NKTOT energy(Ry) +0.003 3 3x3x1 3 -22.10194804 +0.01 3 3x3x1 3 -22.10370330 +0.05 3 3x3x1 3 -22.11373333 +0.1 3 3x3x1 3 -22.12628303 +0.2 3 3x3x1 3 -22.15457956 + + +0.003 6 6x6x1 7 -22.14608533 +0.01 6 6x6x1 7 -22.14652414 +0.05 6 6x6x1 7 -22.14903229 +0.1 6 6x6x1 7 -22.15246553 +0.2 6 6x6x1 7 -22.17032426 + + +0.003 9 9x9x1 12 -22.15240238 +0.01 9 9x9x1 12 -22.15259741 +0.05 9 9x9x1 12 -22.15371317 +0.1 9 9x9x1 12 -22.15582697 +0.2 9 9x9x1 12 -22.17369117 + + +0.003 12 12x12x1 19 -22.15279116 +0.01 12 12x12x1 19 -22.15290087 +0.05 12 12x12x1 19 -22.15353503 +0.1 12 12x12x1 19 -22.15545083 +0.2 12 12x12x1 19 -22.17330398 + + diff --git a/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid.dat_m-v b/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid.dat_m-v new file mode 100644 index 0000000..50842d8 --- /dev/null +++ b/2_Graphene/1_ksmear/Ref/Etot_vs_kgrid.dat_m-v @@ -0,0 +1,29 @@ +# Sigma N NxNxN NKTOT energy(Ry) +0.003 3 3x3x1 3 -22.10163336 +0.01 3 3x3x1 3 -22.10265438 +0.05 3 3x3x1 3 -22.10848874 +0.1 3 3x3x1 3 -22.11559785 +0.2 3 3x3x1 3 -22.11611598 + + +0.003 6 6x6x1 7 -22.14600666 +0.01 6 6x6x1 7 -22.14626191 +0.05 6 6x6x1 7 -22.14772059 +0.1 6 6x6x1 7 -22.14841293 +0.2 6 6x6x1 7 -22.12899804 + + +0.003 9 9x9x1 12 -22.15236742 +0.01 9 9x9x1 12 -22.15248086 +0.05 9 9x9x1 12 -22.15312410 +0.1 9 9x9x1 12 -22.15067699 +0.2 9 9x9x1 12 -22.13246165 + + +0.003 12 12x12x1 19 -22.15277150 +0.01 12 12x12x1 19 -22.15283531 +0.05 12 12x12x1 19 -22.15313602 +0.1 12 12x12x1 19 -22.15037191 +0.2 12 12x12x1 19 -22.13202929 + + diff --git a/2_Graphene/1_ksmear/Ref/graphene-BZ.png b/2_Graphene/1_ksmear/Ref/graphene-BZ.png new file mode 100644 index 0000000..b831d11 Binary files /dev/null and b/2_Graphene/1_ksmear/Ref/graphene-BZ.png differ diff --git a/2_Graphene/1_ksmear/Ref/smearing-script-new.png b/2_Graphene/1_ksmear/Ref/smearing-script-new.png new file mode 100644 index 0000000..cd11331 Binary files /dev/null and b/2_Graphene/1_ksmear/Ref/smearing-script-new.png differ diff --git a/2_Graphene/1_ksmear/Ref/smearing.png b/2_Graphene/1_ksmear/Ref/smearing.png new file mode 100644 index 0000000..73cc3a6 Binary files /dev/null and b/2_Graphene/1_ksmear/Ref/smearing.png differ diff --git a/2_Graphene/1_ksmear/Script/run_plots b/2_Graphene/1_ksmear/Script/run_plots new file mode 100755 index 0000000..1541261 --- /dev/null +++ b/2_Graphene/1_ksmear/Script/run_plots @@ -0,0 +1,63 @@ +#!/usr/bin/env bash + +SAVE=smearing-script + +#Print a gnuplot script to plot the 2 column files +cat > plot-smearing-script.gnu < plot-smearing-script-new.gnu < $SAVE + +# Loop over k-point grid +for grid in 3 6 9 12; do + +# Loop over sigma (smearing) +for sigma in 0.003 0.01 0.05 0.1 0.2; do + +klist="$grid $grid 1 0 0 0" +echo $klist + +IN=si_script.scf.in +OUT=si_script.scf.out_k${grid}_g${sigma}_${smearing} + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = $sigma , + smearing = '$smearing' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +KPOINTS=`cat $OUT | grep 'number of k points' | awk '{print $5}'` + +klabel="${grid}x${grid}x1" +echo -e "$sigma\t$grid\t\t$klabel\t\t$KPOINTS\t\t$ENERGY" >> $SAVE + +done +echo -e " " >> $SAVE +echo -e " " >> $SAVE +done +done +echo "Run completed at: " `date` +#echo "Now launch the run_plots script." + +exit + + + + diff --git a/2_Graphene/1_ksmear/Script/run_smearing_new b/2_Graphene/1_ksmear/Script/run_smearing_new new file mode 100644 index 0000000..e99355b --- /dev/null +++ b/2_Graphene/1_ksmear/Script/run_smearing_new @@ -0,0 +1,95 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVENAME=Etot_vs_kgrid-script-new.dat + +# Loop over smearing +for smearing in gaussian m-v; do + +# Set up separate files for the different smearing types +SAVE=${SAVENAME}_${smearing} +echo "Results saved to file $SAVE" +echo -e "# Sigma N\t\tNxNxN\t\tNKTOT\t\t energy(Ry)" > $SAVE + +# Loop over sigma (smearing) +for sigma in 0.003 0.01 0.05 0.1 0.2; do + +# Loop over k-point grid +for grid in 3 6 9 12; do + +klist="$grid $grid 1 0 0 0" +echo $klist + +IN=gr_script.scf.in +OUT=gr_script_new.scf.out_k${grid}_g${sigma}_${smearing} + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = $sigma , + smearing = '$smearing' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +KPOINTS=`cat $OUT | grep 'number of k points' | awk '{print $5}'` + +klabel="${grid}x${grid}x1" +echo -e "$sigma\t$grid\t\t$klabel\t\t$KPOINTS\t\t$ENERGY" >> $SAVE + +done +echo -e " " >> $SAVE +echo -e " " >> $SAVE +done +done +echo "Run completed at: " `date` +#echo "Now launch the run_plots script." + +exit + + + + diff --git a/2_Graphene/1_ksmear/graphene.scf.in b/2_Graphene/1_ksmear/graphene.scf.in new file mode 100644 index 0000000..bc670df --- /dev/null +++ b/2_Graphene/1_ksmear/graphene.scf.in @@ -0,0 +1,34 @@ +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.10 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS automatic + 3 3 1 0 0 0 diff --git a/2_Graphene/2_vacuum/.DS_Store b/2_Graphene/2_vacuum/.DS_Store new file mode 100644 index 0000000..a22cf5c Binary files /dev/null and b/2_Graphene/2_vacuum/.DS_Store differ diff --git a/2_Graphene/2_vacuum/.pdf b/2_Graphene/2_vacuum/.pdf new file mode 100644 index 0000000..c337d9d Binary files /dev/null and b/2_Graphene/2_vacuum/.pdf differ diff --git a/2_Graphene/2_vacuum/.png b/2_Graphene/2_vacuum/.png new file mode 100644 index 0000000..afcc8c6 Binary files /dev/null and b/2_Graphene/2_vacuum/.png differ diff --git a/2_Graphene/2_vacuum/README.md b/2_Graphene/2_vacuum/README.md new file mode 100644 index 0000000..1f7374c --- /dev/null +++ b/2_Graphene/2_vacuum/README.md @@ -0,0 +1,58 @@ +# Low-dimensional systems: convergence vacuum thickness +In this tutorial we investigate the role of the vacuum thickness. +Recall that to study an isolated 2D graphene sheet we use a supercell full of empty space. The amount of vacuum (i.e. the distance between the periodically repeating layer replicas) is determined by the cell height. In this case, since we are using ibrav=4, the cell height is defined by celldm(3)=c/a. Instead, the in-plane lattice parameter is given by celldm(1). + +## Compute the work function + 1. First view the input file graphene.scf.in with xcrysden and verify the distance between layers is 27.8 bohr or 14.7 angstrom for the given value of celldm=6. + + 2. Since the repeated layers (images) are separated by empty space, we can compute the vacuum level. To do this, we compute the electrostatic potential V along the z axis. Near the atoms, V will show a dip, while far away from the atoms the potential will tend to a constant value: the vacuum level. The calculation is in two parts. First the potential is computed using pp.x in a 3D box defined by the cell (graphene.pot). + + ``` + pw.x < graphene.scf.in > graphene.scf.out + pp.x < pp.in > pp.out + ``` +Secondly, we make a planar average on (x,y) of the 3D data in graphene.pot: + ``` + average.x < average.in > average.out + ``` + This creates a file called "avg.dat". Rename it "avg.dat_az6". + Note: average.x must be run in serial, so if you are using mpirun, use "mpirun -np 1 average.x" + + 3. Now plot the data with gnuplot and extract the value in the middle of the vacuum. The potential is given in Rydberg units (1 Ry=13.606eV) + ``` + gnuplot + gnuplot> plot "avg.dat" w l + ``` + Extract the value of the Fermi level from the SCF output. Finally, compute the work function (Evac-Efermi). The literature value for the work function of graphene is about 4.56eV. + +## Converge the electrostatic potential and WF with the vacuum size +If the vacuum is large enough, the potential between layers is flat and we can say that the layers do not interact with their images, i.e. they are isolated. We can test this by varying the size of the vacuum until we reach convergence. Do this by changing celldm(3). + + 1. Make a copy of the input file and change celldm(1) from 6 to 0.5. + ``` + cp graphene.scf.in graphene.scf.in_az0.5 + vi graphene.scf.in_az0.5 (or use sed) + pw.x < graphene.scf.in_az0.5 > graphene.scf.in_az0.5 + ``` + + 2. Run the post-processing + ``` + pp.x < pp.in + average.x < average.in > average.out + mv avg.dat avg.dat_az0.5 + ``` + Have a look at the input file with xcrysden. What system are we modelling now? + + 3. Repeat step 1 and 2 changing celldm(3) to 1,2,3,4,5,6 and compare the results. Change the name of avg.dat file each time. + ``` + gnuplot + gnuplot> plot for [i=1:6] "avg.dat_az".i t "celldm3 = ".i w l + ``` + ![Dependence of electrostatic potential on cell size](Ref/graphene.scf.vacuum.png?raw=true "Potential vs cell size") + + 4. Last, extract the Fermi level and vacuum level from the output files and plot the work function as a function of cell size. Convergence is reached for interplanar distance of about 10A. This is a typical minimum distance you should use for treating isolated systems. Other properties may need larger vacuums. + + ![Dependence of WF on cell size](Ref/work_function.png?raw=true "WF vs cell size") + 4. ADVANCED USERS: The script run_vacuum and run_plots in the Scripts folder will perform the above steps automatically. + +### When you have completed this tutorial, you can move on to [3_alat: Variable cell optimization of alat](../3_alat) diff --git a/2_Graphene/2_vacuum/Ref/E_vs_vacuum.dat b/2_Graphene/2_vacuum/Ref/E_vs_vacuum.dat new file mode 100644 index 0000000..df1870c --- /dev/null +++ b/2_Graphene/2_vacuum/Ref/E_vs_vacuum.dat @@ -0,0 +1,12 @@ +#celldm3 Efermi Evac WF (eV) +0.5 26.8846 13.7185 -13.1661 +1 16.2908 13.0881 -3.2027 +2 4.1518 7.94757 3.79577 +3 1.2591 5.48718 4.22808 +4 -0.1668 4.11095 4.27775 +5 -0.9600 3.29371 4.25371 +6 -1.5148 2.76012 4.27492 +7 -1.8994 2.36245 4.26185 +8 -2.2209 2.06987 4.29077 +9 -2.4777 1.84947 4.32717 +10 -2.6235 1.66782 4.29132 diff --git a/2_Graphene/2_vacuum/Ref/graphene.scf.vacuum.png b/2_Graphene/2_vacuum/Ref/graphene.scf.vacuum.png new file mode 100644 index 0000000..afcc8c6 Binary files /dev/null and b/2_Graphene/2_vacuum/Ref/graphene.scf.vacuum.png differ diff --git a/2_Graphene/2_vacuum/Ref/work_function.png b/2_Graphene/2_vacuum/Ref/work_function.png new file mode 100644 index 0000000..db7102f Binary files /dev/null and b/2_Graphene/2_vacuum/Ref/work_function.png differ diff --git a/2_Graphene/2_vacuum/Script/run_plots b/2_Graphene/2_vacuum/Script/run_plots new file mode 100755 index 0000000..34d86f3 --- /dev/null +++ b/2_Graphene/2_vacuum/Script/run_plots @@ -0,0 +1,49 @@ +#!/usr/bin/env bash +SAVE=graphene.scf.vacuum-script +#Print a gnuplot script to plot the 2 column files +cat > plot-vacuum-script.gnu < plot-WF-script.gnu < $VAC + +for celldm3 in 0.5 1 2 3 4 5 6 7 8 9 10; do +IN=${PREFIX}_script_az${celldm3}.in +OUT=${PREFIX}_script_az${celldm3}.out +cat > $IN << EOF +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = $celldm3, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS automatic + 9 9 1 0 0 0 +EOF + +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT + +COMMAND=" $RUN_COMMAND $BIN_DIR/pp.x" +echo -e "\t\t$COMMAND < pp.in > pp-script.out" +$COMMAND < pp.in > pp-script.out + +COMMAND=" $BIN_DIR/average.x" +echo -e "\t\t$COMMAND < average.in > average-script.out" +$COMMAND < average.in > average-script.out +mv avg.dat ${OUT}.avg + +#Now extract the Fermi level and vacuum level +efermi=`grep Fermi ${OUT} | awk '{print $5}'` +evac=`awk 'FNR==1 {print $2*27.2114/2}' ${OUT}.avg` +WF=`echo ${evac} - ${efermi} | bc -l` +echo -e "$celldm3 \t\t $efermi \t\t $evac \t\t $WF" +echo -e "$celldm3 \t\t $efermi \t\t $evac \t\t $WF" >> $VAC + + +echo -e "\n" +done + +exit + + + + + diff --git a/2_Graphene/2_vacuum/average.in b/2_Graphene/2_vacuum/average.in new file mode 100644 index 0000000..37e95b9 --- /dev/null +++ b/2_Graphene/2_vacuum/average.in @@ -0,0 +1,6 @@ +1 +graphene.pot +1.D0 +1000 +3 +0.5 diff --git a/2_Graphene/2_vacuum/graphene.scf.in b/2_Graphene/2_vacuum/graphene.scf.in new file mode 100644 index 0000000..fcf1b2e --- /dev/null +++ b/2_Graphene/2_vacuum/graphene.scf.in @@ -0,0 +1,34 @@ +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' +! disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS automatic + 9 9 1 0 0 0 diff --git a/2_Graphene/2_vacuum/pp.in b/2_Graphene/2_vacuum/pp.in new file mode 100644 index 0000000..76b4c67 --- /dev/null +++ b/2_Graphene/2_vacuum/pp.in @@ -0,0 +1,7 @@ +&INPUTPP + prefix = 'graphene', + outdir = './', + filplot = 'graphene.pot', + plot_num = 11 +/ + diff --git a/2_Graphene/3_alat/README.md b/2_Graphene/3_alat/README.md new file mode 100644 index 0000000..8e5ccfa --- /dev/null +++ b/2_Graphene/3_alat/README.md @@ -0,0 +1,71 @@ +# Variable cell relaxation +In this tutorial we investigate how to perform a structural relaxation in which both the atomic positions and cell parameters are allowed to vary. It is an alternative method to obtain the lattice parameters. + +Recall that to study an isolated 2D graphene sheet we use a supercell full of empty space. The amount of vacuum (i.e. the distance between the periodically repeating layer replicas) is determined by the cell height. In this case, since we are using ibrav=4, the cell height is defined by celldm(3)=c/a. Instead, the in-plane lattice constant is given by celldm(1). + +## Unconstrained cell optimization + 1. First view the input file graphene.vc-relax-free.in. There are a few new variables and namelists: + ``` + calculation='vc-relax' + [...[ + &IONS + / + &CELL + / + ``` + The &IONS namelist allows the atoms to move within the unit cell. Actually, they are already in their equilibrium positions and will not move from there. + Run the code and look at the output animation with xcrysden + ``` + pw.x < graphene.vc-relax-free.in > graphene.vc-relax-free.out + xcrysden --pwo graphene.vc-relax-free.out + ``` + The supercell flattens due to interaction between the layers, and the system ends up in some kind of bulk graphite structure with an AA stacking. Not what we want here! + +## Constrained 2D cell optimization + 2. Let's constrain the geometry optimization to keep the vertical cell parameter fixed. Contraints are introduced with the `cell_dofree` variable. Look at graphene.vc-relax-2Dxy.in: + ``` + &CELL + press_conv_thr=0.001 + cell_dofree="2Dxy" + ! cell_dofree="ibrav+2Dxy" ! QE 7.0 + / + ``` + and run the code. Demonstrate that the final cell parameter is 4.46 bohr. + ``` + pw.x < graphene.vc-relax-2Dxy.in > graphene.vc-relax-2Dxy.out + xcrysden --pwo graphene.vc-relax-2Dxy.out + ``` + +## Manual optimization + 3. Let's check our result from vc-relax with a loop over alat like we did for bulk Si. This time let's use directly a shell script: + ``` + % ./Scripts/run_alat + [...] + MIN ENERGY= -22.17709835 alat= 4.90 + % head Etot_vs_alat-script.dat + # a c/a energy(Ry) + 4.0 9.33513 -21.68664642 + 4.1 8.66860 -21.80645159 + 4.2 8.06404 -21.90657313 + % gnuplot> plot "Etot_vs_alat-script.dat" u 1:3 w lp + ``` + + How does the minimum compare with the result from vc-relax? + + Note: there is a subtle issue that arises when varying alat for 2D systems. Should you keep c fixed or the volume fixed? + +## Contrained cell optimization and geometry relaxation + 4. The full power of vc-relax can be seen by running the input file graphene.vc-relax-buckled.in. Here, the graphene sheet has a buckled configuration. Show that the vc-relax calculation succeeds in returning to the flat geometry with the correct cell parameter. + ``` + pw.x < graphene.vc-relax-buckled.in > graphene.vc-relax-buckled.out + xcrysden --pwo graphene.vc-relax-buckled.out + ``` + + 5. Last, let's change slightly the initial positions and cell parameter of the buckled sheet. What happens now? + ``` + pw.x < graphene.vc-relax-buckled2.in > graphene.vc-relax-buckled2.out + xcrysden --pwo graphene.vc-relax-buckled2.out + ``` + The message here is: vc-relax cannot work miracles! If you start too far from the global minimum, the code might not be able to find it. It is easy to generate metastable (or garbage) geometries. Symmetry of the system also plays a crucial role. The code will not break symmetries during a run, and thus will never find an ABA graphite structure. Use vc-relax with care, and always check the output files. + +### When you have completed this tutorial, you can move on to [4_bands: Graphene band structure](../4_bands) diff --git a/2_Graphene/3_alat/Ref/alat_convergence.dat b/2_Graphene/3_alat/Ref/alat_convergence.dat new file mode 100644 index 0000000..eb0c57b --- /dev/null +++ b/2_Graphene/3_alat/Ref/alat_convergence.dat @@ -0,0 +1,14 @@ +# From scan over a values at constant volume +20 Ry MIN ENERGY= -22.17709831 alat= 4.90 +40 Ry MIN ENERGY= -22.68633315 alat= 4.66 +60 Ry MIN ENERGY= -22.77725655 alat= 4.61 +80 Ry MIN ENERGY= -22.79247577 alat= 4.61 +100 Ry MIN ENERGY= -22.79585863 alat= 4.61 + + +# From vc-relax +20 Ry 4.44 +40 Ry 4.53 +60 Ry 4.59 +80 Ry 4.61 +100 Ry 4.61 diff --git a/2_Graphene/3_alat/Scripts/run_alat b/2_Graphene/3_alat/Scripts/run_alat new file mode 100755 index 0000000..a08d76d --- /dev/null +++ b/2_Graphene/3_alat/Scripts/run_alat @@ -0,0 +1,101 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=Etot_vs_alat-script.dat +MINENERGY=999999 +MINALAT=0 +echo -e "# a \t c/a \t energy(Ry)" > $SAVE +# celldm(1) = 4.635, +# celldm(3) = 6, + +# Loop over a +for a in 4.0 4.1 4.2 4.3 4.4 4.5 4.55 4.58 4.59 4.6 4.61 4.62 4.63 4.64 4.65 4.66 4.67 4.68 4.69 4.7 4.75 4.8 4.90 5.0 5.1 5.2 5.3 5.4 5.5 5.6; do + +# Constant volume or constant c? +#Rescale CELLDM3=(3)=c/a for c=6*4.635 = 27.810 = constant +#Rescale c/a for constant volume V = c*a*a*sqrt(3)/2 = 517.4056 + +#c/a = 2*V/(a^3*sqrt(3)) +#ca=`echo "27.810/$a" | bc -l --scale=3` +ca=`echo "517.4056*2/($a^3*sqrt(3))" | bc -l --scale=5` +c=`echo "$ca*$a" | bc -l --scale=5` + +echo "Running a = $a and c/a= $ca and c=$c" + +IN=gr_script.scf.in +OUT=gr_script.scf.out_a${a}_ca${ca} + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = $a, + celldm(3) = $ca, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , +! degauss = 0.03 , +! smearing = 'gaussian' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS {automatic} +12 12 1 0 0 0 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +grep volume $OUT + +is_less=`echo "$ENERGY < $MINENERGY" | bc` +if [ "$is_less" -eq 1 ]; then + MINENERGY=$ENERGY + MINALAT=$a +fi + +echo -e "$a\t$ca\t$ENERGY" >> $SAVE + +#echo -e " " >> $SAVE +done +echo "Run completed at: " `date` +echo "MIN ENERGY= $MINENERGY alat= $MINALAT" +#echo "Now launch the run_plots script." + +exit + + + + diff --git a/2_Graphene/3_alat/graphene.vc-relax-2Dxy.in b/2_Graphene/3_alat/graphene.vc-relax-2Dxy.in new file mode 100644 index 0000000..629f23a --- /dev/null +++ b/2_Graphene/3_alat/graphene.vc-relax-2Dxy.in @@ -0,0 +1,41 @@ +&CONTROL + calculation = 'vc-relax' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +&IONS +/ +&CELL + press_conv_thr=0.001 + cell_dofree="2Dxy" +! cell_dofree="ibrav+2Dxy" ! QE 7.0 +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS automatic + 9 9 1 0 0 0 diff --git a/2_Graphene/3_alat/graphene.vc-relax-buckled.in b/2_Graphene/3_alat/graphene.vc-relax-buckled.in new file mode 100644 index 0000000..8d552bb --- /dev/null +++ b/2_Graphene/3_alat/graphene.vc-relax-buckled.in @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.0, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +&IONS +/ +&CELL + press=0.d0 + press_conv_thr=0.001 + cell_dofree="2Dxy" +! cell_dofree="ibrav+2Dxy" ! QE 7.0 +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.550000000 +K_POINTS automatic + 9 9 1 0 0 0 diff --git a/2_Graphene/3_alat/graphene.vc-relax-buckled2.in b/2_Graphene/3_alat/graphene.vc-relax-buckled2.in new file mode 100644 index 0000000..6577fff --- /dev/null +++ b/2_Graphene/3_alat/graphene.vc-relax-buckled2.in @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.5, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +&IONS +/ +&CELL + press=0.d0 + press_conv_thr=0.001 + cell_dofree="2Dxy" +! cell_dofree="ibrav+2Dxy" ! QE 7.0 +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.600000000 +K_POINTS automatic + 9 9 1 0 0 0 diff --git a/2_Graphene/3_alat/graphene.vc-relax-free.in b/2_Graphene/3_alat/graphene.vc-relax-free.in new file mode 100644 index 0000000..8feb70c --- /dev/null +++ b/2_Graphene/3_alat/graphene.vc-relax-free.in @@ -0,0 +1,39 @@ +&CONTROL + calculation = 'vc-relax' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +&IONS +/ +&CELL + cell_factor=4 +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS automatic + 9 9 1 0 0 0 diff --git a/2_Graphene/4_bands/README.md b/2_Graphene/4_bands/README.md new file mode 100644 index 0000000..23c9039 --- /dev/null +++ b/2_Graphene/4_bands/README.md @@ -0,0 +1,60 @@ +# Band structure calculation +The procedure for computing the band structure in graphene is very similar to that you followed for bulk silicon. +The main difference is in the choice of k-point path. Here you want select a path that contains both Gamma and K points. Again, identify the coordinates using XCrysDen or the seek-path app, and prepare the path using `crystal_b` coordinates (see [K_POINTS](http://https://www.quantum-espresso.org/Doc/INPUT_PW.html)). + +![Graphene BZ](Ref/graphene-BZ.png?raw=true "graphene BZ") + + 1. Run the self-consistent (SCF) calculation using the provided input 'graphene.scf.in' to generate the ground state electronic charge density. + ``` + % tail -2 graphene.scf.in + K_POINTS {automatic} + 12 12 1 0 0 0 + + % pw.x < graphene.scf.in > graphene.scf.out + ``` + By inspecting the output file, we see we have 8 electrons and 4 filled bands, and the Fermi level is at -1.8243 eV. + + 2. Run the non-self-consistent (BANDS) calculation using the provided input 'graphene.bands.in'. Since we have 8 electrons and 4 filled bands, we increase the requested bands to 20. We specify 4 points in order to define 3 "symmetry lines" in k-space that contain 16 points per line. + + ``` + % tail -8 graphene.bands.in + K_POINTS {crystal_b} + 4 + 0.0000000000 0.0000000000 0.0000000000 16 ! Gamma + 0.5000000000 0.0000000000 0.0000000000 16 ! M + 0.3333333333 0.3333333333 0.0000000000 16 ! K + 0.0000000000 0.0000000000 0.0000000000 1 ! Gamma + + % pw.x < graphene.bands.in > graphene.bands.out + ``` + 3. Finally we generate a plottable file with the `bands.x` post-processing tool using the provided input 'graphene.bandspp.in' + ``` + % bands.x < graphene.bandspp.in > graphene.bandspp.out + ``` + This run analyses the symmetries of the eigenfunctions and writes the eigenvalues into a file called 'graphene.bandspp.dat.gnu' (the filename is defined in 'graphene.bandspp.in'). Plot it, shifting the Fermi level to zero. + ``` + gnuplot> EFermi=-1.8243 + gnuplot> plot "graphene.bandspp.dat" u 1:($2-EFermi) w l + ``` + ![Graphene bands](Ref/graphene_bands.png?raw=true "graphene bands") + + 4. The graphene band structure is of much interest due to the Dirac cones at the K points. Let's have a look at the wavefunctions at the top of the valence band at the Gamma and K points. You need to look at the full list of k-points to work out the correct k-point index for the K point. + ``` + % cat graphene.pp-pi.in + kpoint = 33 + kband = 4 + fileout = "psi2_k33_b4.xsf" + % pp.x < graphene.pp-pi.in + % pp.x < graphene.pp-sigma.in + % xcrysden --xsf psi2_k33_b4.xsf + % xcrysden --xsf psi2_k1_b4.xsf + ``` + ![Gamma](Ref/psi2_k1_b4.png?raw=true "graphene sigma") + ![Gamma](Ref/psi2_k33_b4.png?raw=true "graphene sigma") + + By looking at the shape of the wavefunctions, can you relate them to the atomic orbitals of carbon in graphene? + + 5. ADVANCED: You can also use the script 'run_bands' which will automate all the steps and also makes use of the `plotband.x` code. + +## Bibliography +1. Aroyo et al, Acta Cryst. (2014). A70, 126-137 [Link](https://doi.org/10.1107/S205327331303091X) diff --git a/2_Graphene/4_bands/Ref/eigenvalues.dat b/2_Graphene/4_bands/Ref/eigenvalues.dat new file mode 100644 index 0000000..a9efdcc --- /dev/null +++ b/2_Graphene/4_bands/Ref/eigenvalues.dat @@ -0,0 +1,247 @@ +16 49 + + k = 0.0000 0.0000 0.0000 ( 2239 PWs) bands (ev): + + -21.4078 -9.7076 -4.8997 -4.8997 1.4307 2.5113 2.9174 4.8931 + 5.7086 6.6108 6.6108 8.9740 10.1312 10.1825 10.9062 14.5371 + + k = 0.0312 0.0180 0.0000 ( 2243 PWs) bands (ev): + + -21.3849 -9.6790 -5.0006 -4.9577 1.4621 2.5432 2.9496 4.9249 + 5.7396 6.6232 6.7145 9.0048 10.0961 10.1631 10.9486 14.5654 + + k = 0.0625 0.0361 0.0000 ( 2236 PWs) bands (ev): + + -21.3163 -9.5947 -5.2768 -5.1080 1.5566 2.6389 3.0464 5.0198 + 5.8322 6.6510 7.0308 9.0968 9.8375 10.2589 11.0827 14.6492 + + k = 0.0938 0.0541 0.0000 ( 2228 PWs) bands (ev): + + -21.2017 -9.4545 -5.7210 -5.3357 1.7141 2.7982 3.2077 5.1778 + 5.9860 6.6695 7.5310 9.2478 9.4262 10.4178 11.3205 14.7869 + + k = 0.1250 0.0722 0.0000 ( 2222 PWs) bands (ev): + + -21.0404 -9.2531 -6.2968 -5.6368 1.9346 3.0217 3.4335 5.3994 + 6.1964 6.6640 8.1901 8.8711 9.4669 10.6390 11.6601 14.9769 + + k = 0.1562 0.0902 0.0000 ( 2208 PWs) bands (ev): + + -20.8331 -9.0000 -6.9757 -5.9582 2.2182 3.3079 3.7239 5.6825 + 6.4255 6.6675 8.2048 8.9866 9.7415 10.9222 12.0987 15.2114 + + k = 0.1875 0.1083 0.0000 ( 2222 PWs) bands (ev): + + -20.5834 -8.6961 -7.7255 -6.3114 2.5643 3.6563 4.0787 6.0241 + 6.4508 6.8929 7.4331 9.8939 10.0747 11.2668 12.5999 15.4794 + + k = 0.2188 0.1263 0.0000 ( 2220 PWs) bands (ev): + + -20.2867 -8.5218 -8.3372 -6.6585 2.9733 4.0652 4.4979 6.3549 + 6.3621 6.6681 7.2865 10.4658 10.8920 11.6729 13.1412 15.7615 + + k = 0.2500 0.1443 0.0000 ( 2210 PWs) bands (ev): + + -19.9451 -9.3390 -7.9287 -6.9874 3.4446 4.5233 4.9810 5.7012 + 6.2266 6.9361 7.7560 10.9120 11.9605 12.1402 13.6753 16.0087 + + k = 0.2812 0.1624 0.0000 ( 2214 PWs) bands (ev): + + -19.5604 -10.1721 -7.4769 -7.3021 3.9775 4.6622 5.1935 5.5256 + 6.0938 7.4609 8.2916 11.4081 12.6680 13.0758 14.1127 16.1096 + + k = 0.3125 0.1804 0.0000 ( 2218 PWs) bands (ev): + + -19.1341 -11.0098 -7.5800 -6.9800 3.8093 4.5705 5.7225 5.9382 + 6.1670 8.0518 8.8911 11.9476 13.2548 14.2149 14.2952 15.9062 + + k = 0.3438 0.1985 0.0000 ( 2206 PWs) bands (ev): + + -18.6638 -11.8327 -7.8179 -6.4469 2.9080 5.2172 5.8469 6.3758 + 6.8283 8.7030 9.5534 12.5133 13.8903 14.0560 15.3536 15.3830 + + k = 0.3750 0.2165 0.0000 ( 2210 PWs) bands (ev): + + -18.1542 -12.6423 -8.0193 -5.8915 2.0265 5.6807 5.9983 7.0948 + 7.5680 9.4104 10.2773 13.0475 13.3396 14.6055 14.6803 15.7067 + + k = 0.4062 0.2345 0.0000 ( 2212 PWs) bands (ev): + + -17.6077 -13.4216 -8.1872 -5.3315 1.2100 5.6288 6.7428 7.8735 + 8.3730 10.1687 11.0616 12.4077 13.1966 14.1962 14.5071 15.3583 + + k = 0.4375 0.2526 0.0000 ( 2216 PWs) bands (ev): + + -17.0332 -14.1625 -8.3093 -4.8154 0.5032 5.5725 7.5724 8.7063 + 9.2420 10.9605 11.3978 11.9061 12.4925 13.3410 14.2340 15.2177 + + k = 0.4688 0.2706 0.0000 ( 2222 PWs) bands (ev): + + -16.4497 -14.8472 -8.3833 -4.4230 -0.0111 5.5357 8.4601 9.5852 + 10.1730 10.3892 11.3997 11.9500 12.2263 12.8038 13.6785 14.7379 + + k = 0.5000 0.2887 0.0000 ( 2212 PWs) bands (ev): + + -16.0714 -15.2583 -8.4017 -4.2657 -0.2030 5.5244 9.3465 9.4575 + 10.3672 10.6734 11.1646 11.1757 12.5085 13.0604 13.7356 13.7685 + + k = 0.4896 0.3067 0.0000 ( 2204 PWs) bands (ev): + + -16.0646 -15.2503 -8.4385 -4.2537 -0.2009 5.5749 9.3559 9.4673 + 10.3647 10.6843 11.1751 11.1863 12.5024 13.0713 13.7443 13.7782 + + k = 0.4792 0.3248 0.0000 ( 2208 PWs) bands (ev): + + -16.0455 -15.2300 -8.5451 -4.2249 -0.2058 5.7176 9.3829 9.4960 + 10.3521 10.7164 11.2064 11.2180 12.4814 13.1033 13.7690 13.8065 + + k = 0.4687 0.3428 0.0000 ( 2196 PWs) bands (ev): + + -16.0117 -15.1948 -8.7093 -4.1739 -0.2134 5.9522 9.4285 9.5438 + 10.3258 10.7701 11.2588 11.2709 12.4469 13.1569 13.8104 13.8537 + + k = 0.4583 0.3608 0.0000 ( 2196 PWs) bands (ev): + + -15.9661 -15.1473 -8.9345 -4.1067 -0.2278 6.2683 9.4917 9.6104 + 10.2758 10.8449 11.3319 11.3447 12.4014 13.2316 13.8670 13.9191 + + k = 0.4479 0.3789 0.0000 ( 2202 PWs) bands (ev): + + -15.9086 -15.0875 -9.2072 -4.0222 -0.2492 6.6543 9.5723 9.6951 + 10.1915 10.9409 11.4257 11.4395 12.3546 13.3274 13.9376 14.0021 + + k = 0.4375 0.3969 0.0000 ( 2188 PWs) bands (ev): + + -15.8358 -15.0114 -9.5124 -3.9152 -0.2837 7.1082 9.6703 9.7987 + 10.0620 11.0585 11.5403 11.5554 12.3219 13.4448 14.0212 14.1030 + + k = 0.4271 0.4150 0.0000 ( 2190 PWs) bands (ev): + + -15.7521 -14.9261 -9.8613 -3.7927 -0.3290 7.6157 9.7843 9.8865 + 9.9194 11.1971 11.6752 11.6919 12.3204 13.5832 14.1138 14.2196 + + k = 0.4167 0.4330 0.0000 ( 2198 PWs) bands (ev): + + -15.6558 -14.8314 -10.2380 -3.6510 -0.3915 8.1627 9.6717 9.9134 + 10.0567 11.3571 11.8303 11.8491 12.3602 13.7428 14.2116 14.3507 + + k = 0.4062 0.4511 0.0000 ( 2190 PWs) bands (ev): + + -15.5454 -14.7244 -10.6213 -3.4880 -0.4727 8.7417 9.4351 10.0571 + 10.2104 11.5386 12.0053 12.0268 12.4437 13.9239 14.3102 14.4948 + + k = 0.3958 0.4691 0.0000 ( 2186 PWs) bands (ev): + + -15.4217 -14.6107 -11.0181 -3.3060 -0.5774 9.1955 9.3361 10.2136 + 10.3788 11.7413 12.1996 12.2246 12.5678 14.1263 14.4017 14.6477 + + k = 0.3854 0.4871 0.0000 ( 2186 PWs) bands (ev): + + -15.2863 -14.4942 -11.4103 -3.1062 -0.7099 8.9702 9.9256 10.3801 + 10.5611 11.9652 12.4124 12.4419 12.7272 14.3497 14.4771 14.8034 + + k = 0.3750 0.5052 0.0000 ( 2184 PWs) bands (ev): + + -15.1369 -14.3812 -11.7958 -2.8883 -0.8712 8.7732 10.4709 10.5542 + 10.7659 12.2102 12.6424 12.6785 12.9157 14.5318 14.5942 14.9500 + + k = 0.3646 0.5232 0.0000 ( 2178 PWs) bands (ev): + + -14.9746 -14.2864 -12.1457 -2.6516 -1.0642 8.6146 10.7309 10.8574 + 11.0680 12.4764 12.8876 12.9330 13.1258 14.5662 14.8598 14.9835 + + k = 0.3542 0.5413 0.0000 ( 2170 PWs) bands (ev): + + -14.7994 -14.2345 -12.4392 -2.3953 -1.2898 8.5004 10.9055 11.0657 + 11.4089 12.7638 13.1447 13.2025 13.3422 14.5870 14.5934 14.9168 + + k = 0.3437 0.5593 0.0000 ( 2158 PWs) bands (ev): + + -14.6108 -14.2662 -12.6319 -2.1233 -1.5434 8.4328 11.0701 11.2122 + 11.5746 13.0720 13.4081 13.4786 13.5107 14.1807 14.4761 14.6328 + + k = 0.3333 0.5774 0.0000 ( 2118 PWs) bands (ev): + + -14.4082 -14.4082 -12.6853 -1.8238 -1.8238 8.4111 11.2215 11.2215 + 11.5851 13.4020 13.4020 13.6724 13.6724 13.8031 14.2564 14.7184 + + k = 0.3125 0.5413 0.0000 ( 2179 PWs) bands (ev): + + -14.9817 -13.9837 -12.5096 -2.4783 -1.2033 8.4850 10.5081 11.4033 + 11.6104 12.3870 12.5377 14.1212 14.1619 14.2303 14.3462 14.6733 + + k = 0.2917 0.5052 0.0000 ( 2179 PWs) bands (ev): + + -15.6920 -13.4964 -12.0964 -3.1860 -0.5040 8.6400 9.4849 11.2930 + 11.3358 11.4302 11.4675 13.4964 13.8014 14.6749 14.8304 14.9236 + + k = 0.2708 0.4691 0.0000 ( 2179 PWs) bands (ev): + + -16.4171 -12.9610 -11.5836 -3.9263 0.2576 8.4364 8.6588 10.1737 + 10.5409 11.0105 11.3131 12.5689 12.7846 15.3062 15.4699 15.8061 + + k = 0.2500 0.4330 0.0000 ( 2211 PWs) bands (ev): + + -17.1198 -12.3903 -11.0144 -4.6772 1.0708 7.4293 8.2247 9.1070 + 10.1228 10.4449 11.0975 11.7764 11.9429 15.3770 15.9459 16.0500 + + k = 0.2292 0.3969 0.0000 ( 2209 PWs) bands (ev): + + -17.7810 -11.7683 -10.3950 -5.4062 1.9464 6.4871 7.4763 8.1215 + 9.6371 9.8453 10.8302 10.8445 11.8738 14.6681 15.1094 16.8260 + + k = 0.2083 0.3608 0.0000 ( 2213 PWs) bands (ev): + + -18.3936 -11.0991 -9.7488 -6.1012 2.8572 5.6185 6.6750 7.2198 + 8.9510 9.2466 9.9609 10.5651 12.0352 14.2766 14.2804 17.3575 + + k = 0.1875 0.3248 0.0000 ( 2223 PWs) bands (ev): + + -18.9564 -10.3960 -9.0808 -6.7574 3.8078 4.8276 5.9095 6.4030 + 8.2320 8.6829 9.1773 10.2723 11.8748 13.5053 14.4990 17.0384 + + k = 0.1667 0.2887 0.0000 ( 2219 PWs) bands (ev): + + -19.4638 -9.6559 -8.4063 -7.3540 4.1172 4.7814 5.2091 5.6717 + 7.5544 8.1597 8.4917 9.9641 11.4222 12.8072 15.1120 16.0574 + + k = 0.1458 0.2526 0.0000 ( 2217 PWs) bands (ev): + + -19.9152 -8.8910 -7.8911 -7.7348 3.4888 4.5834 5.0262 5.7581 + 6.9418 7.6591 7.9310 9.6274 10.9052 12.1866 14.9030 15.6021 + + k = 0.1250 0.2165 0.0000 ( 2229 PWs) bands (ev): + + -20.3097 -8.3647 -8.1183 -7.0943 2.9431 4.0370 4.4666 6.4038 + 6.7208 7.1715 7.5051 9.2429 10.4158 11.6458 13.7759 15.6237 + + k = 0.1042 0.1804 0.0000 ( 2219 PWs) bands (ev): + + -20.6431 -8.7675 -7.3433 -6.4926 2.4811 3.5728 3.9931 5.9452 + 6.7336 7.1887 7.6405 8.7917 9.9856 11.1862 12.8008 15.3873 + + k = 0.0833 0.1443 0.0000 ( 2221 PWs) bands (ev): + + -20.9175 -9.1036 -6.6061 -5.9618 2.1029 3.1914 3.6057 5.5676 + 6.3672 6.9568 8.2554 8.4783 9.6254 10.8084 12.0337 15.1102 + + k = 0.0625 0.1083 0.0000 ( 2223 PWs) bands (ev): + + -21.1322 -9.3667 -5.9374 -5.5141 1.8086 2.8942 3.3045 5.2730 + 6.0795 6.7906 7.6737 9.1933 9.3420 10.5132 11.4916 14.8683 + + k = 0.0417 0.0722 0.0000 ( 2229 PWs) bands (ev): + + -21.2851 -9.5568 -5.3871 -5.1793 1.5986 2.6814 3.0894 5.0620 + 5.8735 6.6885 7.1391 9.1378 9.7251 10.3014 11.1473 14.6862 + + k = 0.0208 0.0361 0.0000 ( 2237 PWs) bands (ev): + + 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a/2_Graphene/4_bands/Ref/graphene_bands.gnuplot b/2_Graphene/4_bands/Ref/graphene_bands.gnuplot new file mode 100644 index 0000000..6ecaede --- /dev/null +++ b/2_Graphene/4_bands/Ref/graphene_bands.gnuplot @@ -0,0 +1,26 @@ +#set title "graphene band structure" +set title "" +# high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 +# high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.5774 +# high-symmetry point: 0.3333 0.5774 0.0000 x coordinate 0.9107 +# high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.5774 +G1=0.0000 +M=0.5774 +K=0.9107 +G2=1.5774 +set xtics ("{/Symbol G}" G1,"M" M,"K" K,"{/Symbol G}" G2) nomirror +set xrange [*:*] +set yrange [-6:6] +set yrange [-10:10] +set ytics 2 +set grid x +set grid y +set ylabel "Energy (eV)" +set nokey +EFermi=-1.8243 +set term pngcairo +set out "graphene_bands.png" +set format y "%3.1f" +plot "graphene.bandspp.dat.gnu" u 1:($2-EFermi) with lines,\ + 0 t "" w l lt 2 +replot diff --git a/2_Graphene/4_bands/Ref/graphene_bands.png b/2_Graphene/4_bands/Ref/graphene_bands.png new file mode 100644 index 0000000..e4b9f2e Binary files /dev/null and b/2_Graphene/4_bands/Ref/graphene_bands.png differ diff --git a/2_Graphene/4_bands/Ref/psi2_k1_b4.png b/2_Graphene/4_bands/Ref/psi2_k1_b4.png new file mode 100644 index 0000000..5d5f602 Binary files /dev/null and b/2_Graphene/4_bands/Ref/psi2_k1_b4.png differ diff --git a/2_Graphene/4_bands/Ref/psi2_k33_b4.png b/2_Graphene/4_bands/Ref/psi2_k33_b4.png new file mode 100644 index 0000000..383a1b4 Binary files /dev/null and b/2_Graphene/4_bands/Ref/psi2_k33_b4.png differ diff --git a/2_Graphene/4_bands/Scripts/run_bands b/2_Graphene/4_bands/Scripts/run_bands new file mode 100755 index 0000000..9a5ac47 --- /dev/null +++ b/2_Graphene/4_bands/Scripts/run_bands @@ -0,0 +1,216 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +#------------------------------- +# self-consistent calculation +#------------------------------- +IN=graphene.scf-script.in +OUT=graphene.scf-script.out +cat > $IN << EOF +&CONTROL + calculation = 'scf' + prefix = 'graphene' + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = 'from_scratch' + tstress = .true. + tprnfor = .true. + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 12 12 1 0 0 0 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x < $IN > $OUT" +echo -e "\t\t$COMMAND" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#------------------------------- +# non-self-consistent bands calculation +#------------------------------- +IN=graphene.bands-script.in +OUT=graphene.bands-script.out +cat > $IN << EOF +&CONTROL + calculation = 'bands' + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + prefix = 'graphene' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {crystal_b} +4 + 0.0000000000 0.0000000000 0.0000000000 16 + 0.5000000000 0.0000000000 0.0000000000 16 + 0.3333333333 0.3333333333 0.0000000000 16 + 0.0000000000 0.0000000000 0.0000000000 1 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + + +#------------------------------- +# bands postprocessing +#------------------------------- + +IN=graphene.bandspp-script.in +OUT=graphene.bandspp-script.out +cat > $IN << EOF +&bands + prefix = "graphene", + outdir='./tmp' + filband='graphene.bandspp.dat' + lsym=.true. + / +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/bands.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#------------------------------- +# plot states postprocessing +#------------------------------- + +IN=graphene.pp-script.in +OUT=graphene.pp-script.out +cat > $IN << EOF +&INPUTPP +prefix = "graphene", +outdir = "./tmp", +plot_num = 7 +filplot = "psi2.plot" +kpoint = 33 +kband = 4 +lsign =.false. +/ +&PLOT +nfile = 1 +filepp(1) ="psi2.plot" +iflag = 3 +output_format = 5 +fileout = "psi2_k33_b4.xsf" +/ +EOF + +COMMAND="$BIN_DIR/pp.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT + +cat > $IN << EOF +&INPUTPP +prefix = "graphene", +outdir = "./tmp", +plot_num = 7 +filplot = "psi2.plot" +kpoint = 1 +kband = 4 +lsign =.false. +/ +&PLOT +nfile = 1 +filepp(1) ="psi2.plot" +iflag = 3 +output_format = 5 +fileout = "psi2_k1_b4.xsf" +/ +EOF + +COMMAND="$BIN_DIR/pp.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT + +#------------------------------- +# plotband postprocessing +#------------------------------- + +IN=graphene.plotband-script.in +OUT=graphene.plotband-script.out +cat > $IN << EOF +graphene.bandspp.dat +-6.0 10.0 + +graphene.bandspp.ps +6.377 +1 6.377 +EOF + +echo -e "\tStart: " `date` +COMMAND="$BIN_DIR/plotband.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +echo -e "\tRunning gnuplot script: " `date` +gnuplot graphene.bandspp.gnuplot + +echo "Run completed at: " `date` + + + +exit + + + + diff --git a/2_Graphene/4_bands/graphene.bands.in b/2_Graphene/4_bands/graphene.bands.in new file mode 100644 index 0000000..4da4e70 --- /dev/null +++ b/2_Graphene/4_bands/graphene.bands.in @@ -0,0 +1,38 @@ +&CONTROL + calculation = 'bands' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' +! disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {crystal_b} +4 + 0.0000000000 0.0000000000 0.0000000000 16 + 0.5000000000 0.0000000000 0.0000000000 16 + 0.3333333333 0.3333333333 0.0000000000 16 + 0.0000000000 0.0000000000 0.0000000000 1 diff --git a/2_Graphene/4_bands/graphene.bandspp.in b/2_Graphene/4_bands/graphene.bandspp.in new file mode 100644 index 0000000..4186ea8 --- /dev/null +++ b/2_Graphene/4_bands/graphene.bandspp.in @@ -0,0 +1,6 @@ +&bands + prefix = "graphene", + outdir='./tmp' + filband='graphene.bandspp.dat' + lsym=.true. + / diff --git a/2_Graphene/4_bands/graphene.pp-pi.in b/2_Graphene/4_bands/graphene.pp-pi.in new file mode 100644 index 0000000..1c14139 --- /dev/null +++ b/2_Graphene/4_bands/graphene.pp-pi.in @@ -0,0 +1,16 @@ +&INPUTPP +prefix = "graphene", +outdir = "./tmp", +plot_num = 7 +filplot = "psi2.plot" +kpoint = 33 +kband = 4 +lsign =.false. +/ +&PLOT +nfile = 1 +filepp(1) ="psi2.plot" +iflag = 3 +output_format = 5 +fileout = "psi2_k33_b4.xsf" +/ diff --git a/2_Graphene/4_bands/graphene.pp-sigma.in b/2_Graphene/4_bands/graphene.pp-sigma.in new file mode 100644 index 0000000..ebd93b4 --- /dev/null +++ b/2_Graphene/4_bands/graphene.pp-sigma.in @@ -0,0 +1,16 @@ +&INPUTPP +prefix = "graphene", +outdir = "./tmp", +plot_num = 7 +filplot = "psi2.plot" +kpoint = 1 +kband = 4 +lsign =.false. +/ +&PLOT +nfile = 1 +filepp(1) ="psi2.plot" +iflag = 3 +output_format = 5 +fileout = "psi2_k1_b4.xsf" +/ diff --git a/2_Graphene/4_bands/graphene.scf.in b/2_Graphene/4_bands/graphene.scf.in new file mode 100644 index 0000000..7954a47 --- /dev/null +++ b/2_Graphene/4_bands/graphene.scf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' +! disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 12 12 1 0 0 0 diff --git a/2_Graphene/5_DOS/README.md b/2_Graphene/5_DOS/README.md new file mode 100644 index 0000000..65b8e2c --- /dev/null +++ b/2_Graphene/5_DOS/README.md @@ -0,0 +1,62 @@ +# Density of states (DOS) + +Like in the bulk silicon case we compute the density of states using `DOS.x`. +The input file variables are defined at [INPUT_DOS](https://www.quantum-espresso.org/Doc/INPUT_DOS.html). + +See the Si tutorial for a more detailed explanation of the DOS calculation (equations and algorithms). + + 1. Let's start with a small grid. As noted before, it is enough that the grid is unshifted and is a multiple of 3 to contain both the Gamma and K points. + ``` + K_POINTS {automatic} + 12 12 1 0 0 0 + ``` + Run the SCF, NSCF and DOS calculation. Here we are using a broadening of 0.03Ry = 0.4eV. + ``` + pw.x < graphene.scf.in > graphene.scf.out + pw.x < graphene.nscf.in > graphene.nscf.out + dos.x < graphene.dos.in > graphene.dos.out + ``` + Now plot the DOS. Graphene is a semi-metal so the Fermi level is reported in (both) the SCF and NSCF output. + ``` + % gnuplot + gnuplot> EFermi=-1.8411 + gnuplot> plot "graphene.dos.dat" u ($1-EFermi):2 w l + ``` + Are the results reasonable? What behaviour do you expect for graphene around the Fermi level? + + Try also with a large even grid, like 16x16x1. + + 2. For graphene we need to take extra care with our choice of k-point grid. Repeat the NSCF and DOS calculations for grids of size 12,24,48 and 72. For sure you will need to run in parallel this time, e.g. + ``` + vi graphene.nscf.in + mpirun -np 4 pw.x < graphene.nscf.in > graphene.nscf.out_48k + mpirun -np 4 dos.x < graphene.dos.in > graphene.dos.out_48k + mv graphene.dos.dat graphene.dos.dat_48k + ``` + + You can also try to use the tetrahedron method as well. + + 3. These kinds of convergence tests are quite tedious. You can instead use a shell script to loops over sets of k-points: + ``` + ./Script/run_dos + ./Script/run_plots + ``` + And these are the results, also compared with the band structure. + ![DOS](Ref/DOS-script.png?raw=true "DOS") + ![DOS](Ref/DOS-tetra-script.png?raw=true "DOS") + + Note that the tetrahedron method produces some spurious spikes in the DOS. This is probably due to using a method designed for a 3D system in a 2D system! + + Finally, we can align the DOS and band structure. We confirm a zero DOS at the Fermi level, where the Dirac cones meet. + + + + ![DOS](Ref/graphene_bands_DOS.png?raw=true "DOS") + + + + NB: Do not use the scripts for your own projects unless you understand well how they work! + + 5. ADVANCED: Try plotting the k-grids in cartesian coordinates, and see how they fill or demarcate the Brillouin zone. + +### When you have completed this tutorial, you can move on to [7_projwfc: Projected DOS](../7_projwfc) diff --git a/2_Graphene/5_DOS/Ref/DOS-script.png b/2_Graphene/5_DOS/Ref/DOS-script.png new file mode 100644 index 0000000..fb15ea1 Binary files /dev/null and b/2_Graphene/5_DOS/Ref/DOS-script.png differ diff --git a/2_Graphene/5_DOS/Ref/DOS-tetra-script.png b/2_Graphene/5_DOS/Ref/DOS-tetra-script.png new file mode 100644 index 0000000..5eb34fc Binary files /dev/null and b/2_Graphene/5_DOS/Ref/DOS-tetra-script.png differ diff --git a/2_Graphene/5_DOS/Ref/graphene_DOS_converged.dat b/2_Graphene/5_DOS/Ref/graphene_DOS_converged.dat new file mode 100644 index 0000000..a1ce903 --- /dev/null +++ b/2_Graphene/5_DOS/Ref/graphene_DOS_converged.dat @@ -0,0 +1,802 @@ +# E (eV) dos(E) Int dos(E) EFermi = -1.828 eV + -25.000 0.0000E+00 0.0000E+00 + -24.950 0.0000E+00 0.0000E+00 + -24.900 0.0000E+00 0.0000E+00 + -24.850 0.0000E+00 0.0000E+00 + -24.800 0.0000E+00 0.0000E+00 + -24.750 0.0000E+00 0.0000E+00 + -24.700 0.0000E+00 0.0000E+00 + -24.650 0.0000E+00 0.0000E+00 + -24.600 0.0000E+00 0.0000E+00 + -24.550 0.0000E+00 0.0000E+00 + -24.500 0.0000E+00 0.0000E+00 + -24.450 0.0000E+00 0.0000E+00 + -24.400 0.0000E+00 0.0000E+00 + -24.350 0.0000E+00 0.0000E+00 + -24.300 0.0000E+00 0.0000E+00 + -24.250 0.0000E+00 0.0000E+00 + -24.200 0.0000E+00 0.0000E+00 + -24.150 0.0000E+00 0.0000E+00 + -24.100 0.0000E+00 0.0000E+00 + -24.050 0.0000E+00 0.0000E+00 + -24.000 0.0000E+00 0.0000E+00 + -23.950 0.0000E+00 0.0000E+00 + -23.900 0.0000E+00 0.0000E+00 + -23.850 0.0000E+00 0.0000E+00 + -23.800 0.0000E+00 0.0000E+00 + -23.750 0.0000E+00 0.0000E+00 + -23.700 0.0000E+00 0.0000E+00 + -23.650 0.0000E+00 0.0000E+00 + -23.600 0.0000E+00 0.0000E+00 + -23.550 0.0000E+00 0.0000E+00 + -23.500 0.0000E+00 0.0000E+00 + -23.450 0.0000E+00 0.0000E+00 + -23.400 0.0000E+00 0.0000E+00 + -23.350 0.0000E+00 0.0000E+00 + -23.300 0.0000E+00 0.0000E+00 + -23.250 0.0000E+00 0.0000E+00 + -23.200 0.0000E+00 0.0000E+00 + -23.150 0.0000E+00 0.0000E+00 + -23.100 0.0000E+00 0.0000E+00 + -23.050 0.0000E+00 0.0000E+00 + -23.000 0.0000E+00 0.0000E+00 + -22.950 0.0000E+00 0.0000E+00 + -22.900 0.0000E+00 0.0000E+00 + -22.850 0.0000E+00 0.0000E+00 + -22.800 0.0000E+00 0.0000E+00 + -22.750 0.0000E+00 0.0000E+00 + -22.700 0.0000E+00 0.0000E+00 + -22.650 0.0000E+00 0.0000E+00 + -22.600 0.0000E+00 0.0000E+00 + -22.550 0.0000E+00 0.0000E+00 + -22.500 0.0000E+00 0.0000E+00 + -22.450 0.0000E+00 0.0000E+00 + -22.400 0.0000E+00 0.0000E+00 + -22.350 0.0000E+00 0.0000E+00 + -22.300 0.0000E+00 0.0000E+00 + -22.250 0.0000E+00 0.0000E+00 + -22.200 0.0000E+00 0.0000E+00 + -22.150 0.0000E+00 0.0000E+00 + -22.100 0.0000E+00 0.0000E+00 + -22.050 0.0000E+00 0.0000E+00 + -22.000 0.0000E+00 0.0000E+00 + -21.950 0.0000E+00 0.0000E+00 + -21.900 0.0000E+00 0.0000E+00 + -21.850 0.0000E+00 0.0000E+00 + -21.800 0.0000E+00 0.0000E+00 + -21.750 0.0000E+00 0.0000E+00 + -21.700 0.0000E+00 0.0000E+00 + -21.650 0.0000E+00 0.0000E+00 + -21.600 0.0000E+00 0.0000E+00 + -21.550 0.0000E+00 0.0000E+00 + -21.500 0.0000E+00 0.0000E+00 + -21.450 0.0000E+00 0.0000E+00 + -21.400 0.2872E+00 0.2192E-02 + -21.350 0.3080E+00 0.1759E-01 + -21.300 0.3090E+00 0.3312E-01 + -21.250 0.3100E+00 0.4852E-01 + -21.200 0.3078E+00 0.6390E-01 + -21.150 0.3082E+00 0.7925E-01 + -21.100 0.3066E+00 0.9463E-01 + -21.050 0.3072E+00 0.1100E+00 + -21.000 0.3101E+00 0.1255E+00 + -20.950 0.3084E+00 0.1409E+00 + -20.900 0.3090E+00 0.1563E+00 + -20.850 0.3115E+00 0.1718E+00 + -20.800 0.3093E+00 0.1874E+00 + -20.750 0.3114E+00 0.2029E+00 + -20.700 0.3101E+00 0.2184E+00 + -20.650 0.3114E+00 0.2339E+00 + -20.600 0.3101E+00 0.2494E+00 + -20.550 0.3114E+00 0.2650E+00 + -20.500 0.3105E+00 0.2805E+00 + -20.450 0.3117E+00 0.2961E+00 + -20.400 0.3107E+00 0.3117E+00 + -20.350 0.3111E+00 0.3272E+00 + -20.300 0.3106E+00 0.3428E+00 + -20.250 0.3108E+00 0.3583E+00 + -20.200 0.3119E+00 0.3739E+00 + -20.150 0.3114E+00 0.3894E+00 + -20.100 0.3120E+00 0.4050E+00 + -20.050 0.3123E+00 0.4207E+00 + -20.000 0.3118E+00 0.4362E+00 + -19.950 0.3126E+00 0.4519E+00 + -19.900 0.3130E+00 0.4675E+00 + -19.850 0.3131E+00 0.4832E+00 + -19.800 0.3138E+00 0.4988E+00 + -19.750 0.3129E+00 0.5145E+00 + -19.700 0.3128E+00 0.5302E+00 + -19.650 0.3134E+00 0.5458E+00 + -19.600 0.3134E+00 0.5615E+00 + -19.550 0.3136E+00 0.5772E+00 + -19.500 0.3146E+00 0.5929E+00 + -19.450 0.3147E+00 0.6086E+00 + -19.400 0.3147E+00 0.6243E+00 + -19.350 0.3150E+00 0.6401E+00 + -19.300 0.3156E+00 0.6558E+00 + -19.250 0.3150E+00 0.6716E+00 + -19.200 0.3155E+00 0.6874E+00 + -19.150 0.3161E+00 0.7032E+00 + -19.100 0.3158E+00 0.7190E+00 + -19.050 0.3161E+00 0.7348E+00 + -19.000 0.3168E+00 0.7506E+00 + -18.950 0.3175E+00 0.7664E+00 + -18.900 0.3178E+00 0.7823E+00 + -18.850 0.3184E+00 0.7982E+00 + -18.800 0.3190E+00 0.8142E+00 + -18.750 0.3188E+00 0.8301E+00 + -18.700 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0.2993E+02 diff --git a/2_Graphene/5_DOS/Ref/graphene_bands_DOS.gnuplot b/2_Graphene/5_DOS/Ref/graphene_bands_DOS.gnuplot new file mode 100644 index 0000000..65a9c37 --- /dev/null +++ b/2_Graphene/5_DOS/Ref/graphene_bands_DOS.gnuplot @@ -0,0 +1,40 @@ +#set title "graphene band structure" +set title "" +# high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 +# high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.5774 +# high-symmetry point: 0.3333 0.5774 0.0000 x coordinate 0.9107 +# high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.5774 +G1=0.0000 +X=0.5774 +K=0.9107 +G2=1.5774 +set xtics ("{/Symbol G}" G1,"X" X,"K" K,"{/Symbol G}" G2) nomirror +set xrange [*:*] +set yrange [-6:6] +set ytics 1 +set grid x +set grid y +set ylabel "Energy (eV)" +set nokey +EFermi=-1.8243 +set term pngcairo +set out "graphene_bands_DOS.png" +set multiplot layout 1,2 +set format y "%3.1f" +set rmargin at screen 0.6 +plot "../../4_bands/Ref/graphene.bandspp.dat.gnu" u 1:($2-EFermi) with lines,\ + 0 t "" w l lt 2 +set ylabel "" +set format y "" +set xtics auto +set format x "%g" +set lmargin at screen 0.63 +set rmargin at screen 0.95 +unset grid +set grid y +set xrange [0:1.5] +set xtics 0.5 +set ytics out +plot "graphene_DOS_converged.dat" u 2:($1-EFermi) with filledcurves y1 lc "red" fc "red" +set nomulti +replot diff --git a/2_Graphene/5_DOS/Ref/graphene_bands_DOS.png b/2_Graphene/5_DOS/Ref/graphene_bands_DOS.png new file mode 100644 index 0000000..d0288bb Binary files /dev/null and b/2_Graphene/5_DOS/Ref/graphene_bands_DOS.png differ diff --git a/2_Graphene/5_DOS/Ref/kpoints.dat b/2_Graphene/5_DOS/Ref/kpoints.dat new file mode 100644 index 0000000..f252c67 --- /dev/null +++ b/2_Graphene/5_DOS/Ref/kpoints.dat @@ -0,0 +1,476 @@ +# Reciprocal lattice vectors (tpiba units) + b(1) = ( 1.000000 0.577350 -0.000000 ) + b(2) = ( 0.000000 1.154701 0.000000 ) + b(3) = ( 0.000000 -0.000000 0.166667 ) + + +# 72x72x1 set + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0003858 + k( 2) = ( 0.0000000 0.0160375 0.0000000), wk = 0.0023148 + k( 3) = ( 0.0000000 0.0320750 0.0000000), wk = 0.0023148 + k( 4) = ( 0.0000000 0.0481125 0.0000000), wk = 0.0023148 + k( 5) = ( 0.0000000 0.0641500 0.0000000), wk = 0.0023148 + k( 6) = ( 0.0000000 0.0801875 0.0000000), wk = 0.0023148 + k( 7) = ( 0.0000000 0.0962250 0.0000000), wk = 0.0023148 + k( 8) = ( 0.0000000 0.1122626 0.0000000), wk = 0.0023148 + k( 9) = ( 0.0000000 0.1283001 0.0000000), wk = 0.0023148 + k( 10) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0023148 + k( 11) = ( 0.0000000 0.1603751 0.0000000), wk = 0.0023148 + k( 12) = ( 0.0000000 0.1764126 0.0000000), wk = 0.0023148 + k( 13) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0023148 + k( 14) = ( 0.0000000 0.2084876 0.0000000), wk = 0.0023148 + k( 15) = ( 0.0000000 0.2245251 0.0000000), wk = 0.0023148 + k( 16) = ( 0.0000000 0.2405626 0.0000000), wk = 0.0023148 + k( 17) = ( 0.0000000 0.2566001 0.0000000), wk = 0.0023148 + k( 18) = ( 0.0000000 0.2726376 0.0000000), wk = 0.0023148 + k( 19) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0023148 + k( 20) = ( 0.0000000 0.3047126 0.0000000), wk = 0.0023148 + k( 21) = ( 0.0000000 0.3207501 0.0000000), wk = 0.0023148 + k( 22) = ( 0.0000000 0.3367877 0.0000000), wk = 0.0023148 + k( 23) = ( 0.0000000 0.3528252 0.0000000), wk = 0.0023148 + k( 24) = ( 0.0000000 0.3688627 0.0000000), wk = 0.0023148 + k( 25) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0023148 + k( 26) = ( 0.0000000 0.4009377 0.0000000), wk = 0.0023148 + k( 27) = ( 0.0000000 0.4169752 0.0000000), wk = 0.0023148 + k( 28) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0023148 + k( 29) = ( 0.0000000 0.4490502 0.0000000), wk = 0.0023148 + k( 30) = ( 0.0000000 0.4650877 0.0000000), wk = 0.0023148 + k( 31) = ( 0.0000000 0.4811252 0.0000000), wk = 0.0023148 + k( 32) = ( 0.0000000 0.4971627 0.0000000), wk = 0.0023148 + k( 33) = ( 0.0000000 0.5132002 0.0000000), wk = 0.0023148 + k( 34) = ( 0.0000000 0.5292377 0.0000000), wk = 0.0023148 + k( 35) = ( 0.0000000 0.5452753 0.0000000), wk = 0.0023148 + k( 36) = ( 0.0000000 0.5613128 0.0000000), wk = 0.0023148 + k( 37) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0011574 + k( 38) = ( 0.0138889 0.0240563 0.0000000), wk = 0.0023148 + k( 39) = ( 0.0138889 0.0400938 0.0000000), wk = 0.0046296 + k( 40) = ( 0.0138889 0.0561313 0.0000000), wk = 0.0046296 + k( 41) = ( 0.0138889 0.0721688 0.0000000), wk = 0.0046296 + k( 42) = ( 0.0138889 0.0882063 0.0000000), wk = 0.0046296 + k( 43) = ( 0.0138889 0.1042438 0.0000000), wk = 0.0046296 + k( 44) = ( 0.0138889 0.1202813 0.0000000), wk = 0.0046296 + k( 45) = ( 0.0138889 0.1363188 0.0000000), wk = 0.0046296 + k( 46) = ( 0.0138889 0.1523563 0.0000000), wk = 0.0046296 + k( 47) = ( 0.0138889 0.1683938 0.0000000), wk = 0.0046296 + k( 48) = ( 0.0138889 0.1844313 0.0000000), wk = 0.0046296 + k( 49) = ( 0.0138889 0.2004688 0.0000000), wk = 0.0046296 + k( 50) = ( 0.0138889 0.2165064 0.0000000), wk = 0.0046296 + k( 51) = ( 0.0138889 0.2325439 0.0000000), wk = 0.0046296 + k( 52) = ( 0.0138889 0.2485814 0.0000000), wk = 0.0046296 + k( 53) = ( 0.0138889 0.2646189 0.0000000), wk = 0.0046296 + k( 54) = ( 0.0138889 0.2806564 0.0000000), wk = 0.0046296 + k( 55) = ( 0.0138889 0.2966939 0.0000000), wk = 0.0046296 + k( 56) = ( 0.0138889 0.3127314 0.0000000), wk = 0.0046296 + k( 57) = ( 0.0138889 0.3287689 0.0000000), wk = 0.0046296 + k( 58) = ( 0.0138889 0.3448064 0.0000000), wk = 0.0046296 + k( 59) = ( 0.0138889 0.3608439 0.0000000), wk = 0.0046296 + k( 60) = ( 0.0138889 0.3768814 0.0000000), wk = 0.0046296 + k( 61) = ( 0.0138889 0.3929189 0.0000000), wk = 0.0046296 + k( 62) = ( 0.0138889 0.4089564 0.0000000), wk = 0.0046296 + k( 63) = ( 0.0138889 0.4249939 0.0000000), wk = 0.0046296 + k( 64) = ( 0.0138889 0.4410315 0.0000000), wk = 0.0046296 + k( 65) = ( 0.0138889 0.4570690 0.0000000), wk = 0.0046296 + k( 66) = ( 0.0138889 0.4731065 0.0000000), wk = 0.0046296 + k( 67) = ( 0.0138889 0.4891440 0.0000000), wk = 0.0046296 + k( 68) = ( 0.0138889 0.5051815 0.0000000), wk = 0.0046296 + k( 69) = ( 0.0138889 0.5212190 0.0000000), wk = 0.0046296 + k( 70) = ( 0.0138889 0.5372565 0.0000000), wk = 0.0046296 + k( 71) = ( 0.0138889 0.5532940 0.0000000), wk = 0.0046296 + k( 72) = ( 0.0138889 0.5693315 0.0000000), wk = 0.0046296 + k( 73) = ( 0.0277778 0.0481125 0.0000000), wk = 0.0023148 + k( 74) = ( 0.0277778 0.0641500 0.0000000), wk = 0.0046296 + k( 75) = ( 0.0277778 0.0801875 0.0000000), wk = 0.0046296 + k( 76) = ( 0.0277778 0.0962250 0.0000000), wk = 0.0046296 + k( 77) = ( 0.0277778 0.1122626 0.0000000), wk = 0.0046296 + k( 78) = ( 0.0277778 0.1283001 0.0000000), wk = 0.0046296 + k( 79) = ( 0.0277778 0.1443376 0.0000000), wk = 0.0046296 + k( 80) = ( 0.0277778 0.1603751 0.0000000), wk = 0.0046296 + k( 81) = ( 0.0277778 0.1764126 0.0000000), wk = 0.0046296 + k( 82) = ( 0.0277778 0.1924501 0.0000000), wk = 0.0046296 + k( 83) = ( 0.0277778 0.2084876 0.0000000), wk = 0.0046296 + k( 84) = ( 0.0277778 0.2245251 0.0000000), wk = 0.0046296 + k( 85) = ( 0.0277778 0.2405626 0.0000000), wk = 0.0046296 + k( 86) = ( 0.0277778 0.2566001 0.0000000), wk = 0.0046296 + k( 87) = ( 0.0277778 0.2726376 0.0000000), wk = 0.0046296 + k( 88) = ( 0.0277778 0.2886751 0.0000000), wk = 0.0046296 + k( 89) = ( 0.0277778 0.3047126 0.0000000), wk = 0.0046296 + k( 90) = ( 0.0277778 0.3207501 0.0000000), wk = 0.0046296 + k( 91) = ( 0.0277778 0.3367877 0.0000000), wk = 0.0046296 + k( 92) = ( 0.0277778 0.3528252 0.0000000), wk = 0.0046296 + k( 93) = ( 0.0277778 0.3688627 0.0000000), wk = 0.0046296 + k( 94) = ( 0.0277778 0.3849002 0.0000000), wk = 0.0046296 + k( 95) = ( 0.0277778 0.4009377 0.0000000), wk = 0.0046296 + k( 96) = ( 0.0277778 0.4169752 0.0000000), wk = 0.0046296 + k( 97) = ( 0.0277778 0.4330127 0.0000000), wk = 0.0046296 + k( 98) = ( 0.0277778 0.4490502 0.0000000), wk = 0.0046296 + k( 99) = ( 0.0277778 0.4650877 0.0000000), wk = 0.0046296 + k( 100) = ( 0.0277778 0.4811252 0.0000000), wk = 0.0046296 + k( 101) = ( 0.0277778 0.4971627 0.0000000), wk = 0.0046296 + k( 102) = ( 0.0277778 0.5132002 0.0000000), wk = 0.0046296 + k( 103) = ( 0.0277778 0.5292377 0.0000000), wk = 0.0046296 + k( 104) = ( 0.0277778 0.5452753 0.0000000), wk = 0.0046296 + k( 105) = ( 0.0277778 0.5613128 0.0000000), wk = 0.0046296 + k( 106) = ( 0.0277778 0.5773503 0.0000000), wk = 0.0023148 + k( 107) = ( 0.0416667 0.0721688 0.0000000), wk = 0.0023148 + k( 108) = ( 0.0416667 0.0882063 0.0000000), wk = 0.0046296 + k( 109) = ( 0.0416667 0.1042438 0.0000000), wk = 0.0046296 + k( 110) = ( 0.0416667 0.1202813 0.0000000), wk = 0.0046296 + k( 111) = ( 0.0416667 0.1363188 0.0000000), wk = 0.0046296 + k( 112) = ( 0.0416667 0.1523563 0.0000000), wk = 0.0046296 + k( 113) = ( 0.0416667 0.1683938 0.0000000), wk = 0.0046296 + k( 114) = ( 0.0416667 0.1844313 0.0000000), wk = 0.0046296 + k( 115) = ( 0.0416667 0.2004688 0.0000000), wk = 0.0046296 + k( 116) = ( 0.0416667 0.2165064 0.0000000), wk = 0.0046296 + k( 117) = ( 0.0416667 0.2325439 0.0000000), wk = 0.0046296 + k( 118) = ( 0.0416667 0.2485814 0.0000000), wk = 0.0046296 + k( 119) = ( 0.0416667 0.2646189 0.0000000), wk = 0.0046296 + k( 120) = ( 0.0416667 0.2806564 0.0000000), wk = 0.0046296 + k( 121) = ( 0.0416667 0.2966939 0.0000000), wk = 0.0046296 + k( 122) = ( 0.0416667 0.3127314 0.0000000), wk = 0.0046296 + k( 123) = ( 0.0416667 0.3287689 0.0000000), wk = 0.0046296 + k( 124) = ( 0.0416667 0.3448064 0.0000000), wk = 0.0046296 + k( 125) = ( 0.0416667 0.3608439 0.0000000), wk = 0.0046296 + k( 126) = ( 0.0416667 0.3768814 0.0000000), wk = 0.0046296 + k( 127) = ( 0.0416667 0.3929189 0.0000000), wk = 0.0046296 + k( 128) = ( 0.0416667 0.4089564 0.0000000), wk = 0.0046296 + k( 129) = ( 0.0416667 0.4249939 0.0000000), wk = 0.0046296 + k( 130) = ( 0.0416667 0.4410315 0.0000000), wk = 0.0046296 + k( 131) = ( 0.0416667 0.4570690 0.0000000), wk = 0.0046296 + k( 132) = ( 0.0416667 0.4731065 0.0000000), wk = 0.0046296 + k( 133) = ( 0.0416667 0.4891440 0.0000000), wk = 0.0046296 + k( 134) = ( 0.0416667 0.5051815 0.0000000), wk = 0.0046296 + k( 135) = ( 0.0416667 0.5212190 0.0000000), wk = 0.0046296 + k( 136) = ( 0.0416667 0.5372565 0.0000000), wk = 0.0046296 + k( 137) = ( 0.0416667 0.5532940 0.0000000), wk = 0.0046296 + k( 138) = ( 0.0416667 0.5693315 0.0000000), wk = 0.0046296 + k( 139) = ( 0.0555556 0.0962250 0.0000000), wk = 0.0023148 + k( 140) = ( 0.0555556 0.1122626 0.0000000), wk = 0.0046296 + k( 141) = ( 0.0555556 0.1283001 0.0000000), wk = 0.0046296 + k( 142) = ( 0.0555556 0.1443376 0.0000000), wk = 0.0046296 + k( 143) = ( 0.0555556 0.1603751 0.0000000), wk = 0.0046296 + k( 144) = ( 0.0555556 0.1764126 0.0000000), wk = 0.0046296 + k( 145) = ( 0.0555556 0.1924501 0.0000000), wk = 0.0046296 + k( 146) = ( 0.0555556 0.2084876 0.0000000), wk = 0.0046296 + k( 147) = ( 0.0555556 0.2245251 0.0000000), wk = 0.0046296 + k( 148) = ( 0.0555556 0.2405626 0.0000000), wk = 0.0046296 + k( 149) = ( 0.0555556 0.2566001 0.0000000), wk = 0.0046296 + k( 150) = ( 0.0555556 0.2726376 0.0000000), wk = 0.0046296 + k( 151) = ( 0.0555556 0.2886751 0.0000000), wk = 0.0046296 + k( 152) = ( 0.0555556 0.3047126 0.0000000), wk = 0.0046296 + k( 153) = ( 0.0555556 0.3207501 0.0000000), wk = 0.0046296 + k( 154) = ( 0.0555556 0.3367877 0.0000000), wk = 0.0046296 + k( 155) = ( 0.0555556 0.3528252 0.0000000), wk = 0.0046296 + k( 156) = ( 0.0555556 0.3688627 0.0000000), wk = 0.0046296 + k( 157) = ( 0.0555556 0.3849002 0.0000000), wk = 0.0046296 + k( 158) = ( 0.0555556 0.4009377 0.0000000), wk = 0.0046296 + k( 159) = ( 0.0555556 0.4169752 0.0000000), wk = 0.0046296 + k( 160) = ( 0.0555556 0.4330127 0.0000000), wk = 0.0046296 + k( 161) = ( 0.0555556 0.4490502 0.0000000), wk = 0.0046296 + k( 162) = ( 0.0555556 0.4650877 0.0000000), wk = 0.0046296 + k( 163) = ( 0.0555556 0.4811252 0.0000000), wk = 0.0046296 + k( 164) = ( 0.0555556 0.4971627 0.0000000), wk = 0.0046296 + k( 165) = ( 0.0555556 0.5132002 0.0000000), wk = 0.0046296 + k( 166) = ( 0.0555556 0.5292377 0.0000000), wk = 0.0046296 + k( 167) = ( 0.0555556 0.5452753 0.0000000), wk = 0.0046296 + k( 168) = ( 0.0555556 0.5613128 0.0000000), wk = 0.0046296 + k( 169) = ( 0.0555556 0.5773503 0.0000000), wk = 0.0023148 + k( 170) = ( 0.0694444 0.1202813 0.0000000), wk = 0.0023148 + k( 171) = ( 0.0694444 0.1363188 0.0000000), wk = 0.0046296 + k( 172) = ( 0.0694444 0.1523563 0.0000000), wk = 0.0046296 + k( 173) = ( 0.0694444 0.1683938 0.0000000), wk = 0.0046296 + k( 174) = ( 0.0694444 0.1844313 0.0000000), wk = 0.0046296 + k( 175) = ( 0.0694444 0.2004688 0.0000000), wk = 0.0046296 + k( 176) = ( 0.0694444 0.2165064 0.0000000), wk = 0.0046296 + k( 177) = ( 0.0694444 0.2325439 0.0000000), wk = 0.0046296 + k( 178) = ( 0.0694444 0.2485814 0.0000000), wk = 0.0046296 + k( 179) = ( 0.0694444 0.2646189 0.0000000), wk = 0.0046296 + k( 180) = ( 0.0694444 0.2806564 0.0000000), wk = 0.0046296 + k( 181) = ( 0.0694444 0.2966939 0.0000000), wk = 0.0046296 + k( 182) = ( 0.0694444 0.3127314 0.0000000), wk = 0.0046296 + k( 183) = ( 0.0694444 0.3287689 0.0000000), wk = 0.0046296 + k( 184) = ( 0.0694444 0.3448064 0.0000000), wk = 0.0046296 + k( 185) = ( 0.0694444 0.3608439 0.0000000), wk = 0.0046296 + k( 186) = ( 0.0694444 0.3768814 0.0000000), wk = 0.0046296 + k( 187) = ( 0.0694444 0.3929189 0.0000000), wk = 0.0046296 + k( 188) = ( 0.0694444 0.4089564 0.0000000), wk = 0.0046296 + k( 189) = ( 0.0694444 0.4249939 0.0000000), wk = 0.0046296 + k( 190) = ( 0.0694444 0.4410315 0.0000000), wk = 0.0046296 + k( 191) = ( 0.0694444 0.4570690 0.0000000), wk = 0.0046296 + k( 192) = ( 0.0694444 0.4731065 0.0000000), wk = 0.0046296 + k( 193) = ( 0.0694444 0.4891440 0.0000000), wk = 0.0046296 + k( 194) = ( 0.0694444 0.5051815 0.0000000), wk = 0.0046296 + k( 195) = ( 0.0694444 0.5212190 0.0000000), wk = 0.0046296 + k( 196) = ( 0.0694444 0.5372565 0.0000000), wk = 0.0046296 + k( 197) = ( 0.0694444 0.5532940 0.0000000), wk = 0.0046296 + k( 198) = ( 0.0694444 0.5693315 0.0000000), wk = 0.0046296 + k( 199) = ( 0.0833333 0.1443376 0.0000000), wk = 0.0023148 + k( 200) = ( 0.0833333 0.1603751 0.0000000), wk = 0.0046296 + k( 201) = ( 0.0833333 0.1764126 0.0000000), wk = 0.0046296 + k( 202) = ( 0.0833333 0.1924501 0.0000000), wk = 0.0046296 + k( 203) = ( 0.0833333 0.2084876 0.0000000), wk = 0.0046296 + k( 204) = ( 0.0833333 0.2245251 0.0000000), wk = 0.0046296 + k( 205) = ( 0.0833333 0.2405626 0.0000000), wk = 0.0046296 + k( 206) = ( 0.0833333 0.2566001 0.0000000), wk = 0.0046296 + k( 207) = ( 0.0833333 0.2726376 0.0000000), wk = 0.0046296 + k( 208) = ( 0.0833333 0.2886751 0.0000000), wk = 0.0046296 + k( 209) = ( 0.0833333 0.3047126 0.0000000), wk = 0.0046296 + k( 210) = ( 0.0833333 0.3207501 0.0000000), wk = 0.0046296 + k( 211) = ( 0.0833333 0.3367877 0.0000000), wk = 0.0046296 + k( 212) = ( 0.0833333 0.3528252 0.0000000), wk = 0.0046296 + k( 213) = ( 0.0833333 0.3688627 0.0000000), wk = 0.0046296 + k( 214) = ( 0.0833333 0.3849002 0.0000000), wk = 0.0046296 + k( 215) = ( 0.0833333 0.4009377 0.0000000), wk = 0.0046296 + k( 216) = ( 0.0833333 0.4169752 0.0000000), wk = 0.0046296 + k( 217) = ( 0.0833333 0.4330127 0.0000000), wk = 0.0046296 + k( 218) = ( 0.0833333 0.4490502 0.0000000), wk = 0.0046296 + k( 219) = ( 0.0833333 0.4650877 0.0000000), wk = 0.0046296 + k( 220) = ( 0.0833333 0.4811252 0.0000000), wk = 0.0046296 + k( 221) = ( 0.0833333 0.4971627 0.0000000), wk = 0.0046296 + k( 222) = ( 0.0833333 0.5132002 0.0000000), wk = 0.0046296 + k( 223) = ( 0.0833333 0.5292377 0.0000000), wk = 0.0046296 + k( 224) = ( 0.0833333 0.5452753 0.0000000), wk = 0.0046296 + k( 225) = ( 0.0833333 0.5613128 0.0000000), wk = 0.0046296 + k( 226) = ( 0.0833333 0.5773503 0.0000000), wk = 0.0023148 + k( 227) = ( 0.0972222 0.1683938 0.0000000), wk = 0.0023148 + k( 228) = ( 0.0972222 0.1844313 0.0000000), wk = 0.0046296 + k( 229) = ( 0.0972222 0.2004688 0.0000000), wk = 0.0046296 + k( 230) = ( 0.0972222 0.2165064 0.0000000), wk = 0.0046296 + k( 231) = ( 0.0972222 0.2325439 0.0000000), wk = 0.0046296 + k( 232) = ( 0.0972222 0.2485814 0.0000000), wk = 0.0046296 + k( 233) = ( 0.0972222 0.2646189 0.0000000), wk = 0.0046296 + k( 234) = ( 0.0972222 0.2806564 0.0000000), wk = 0.0046296 + k( 235) = ( 0.0972222 0.2966939 0.0000000), wk = 0.0046296 + k( 236) = ( 0.0972222 0.3127314 0.0000000), wk = 0.0046296 + k( 237) = ( 0.0972222 0.3287689 0.0000000), wk = 0.0046296 + k( 238) = ( 0.0972222 0.3448064 0.0000000), wk = 0.0046296 + k( 239) = ( 0.0972222 0.3608439 0.0000000), wk = 0.0046296 + k( 240) = ( 0.0972222 0.3768814 0.0000000), wk = 0.0046296 + k( 241) = ( 0.0972222 0.3929189 0.0000000), wk = 0.0046296 + k( 242) = ( 0.0972222 0.4089564 0.0000000), wk = 0.0046296 + k( 243) = ( 0.0972222 0.4249939 0.0000000), wk = 0.0046296 + k( 244) = ( 0.0972222 0.4410315 0.0000000), wk = 0.0046296 + k( 245) = ( 0.0972222 0.4570690 0.0000000), wk = 0.0046296 + k( 246) = ( 0.0972222 0.4731065 0.0000000), wk = 0.0046296 + k( 247) = ( 0.0972222 0.4891440 0.0000000), wk = 0.0046296 + k( 248) = ( 0.0972222 0.5051815 0.0000000), wk = 0.0046296 + k( 249) = ( 0.0972222 0.5212190 0.0000000), wk = 0.0046296 + k( 250) = ( 0.0972222 0.5372565 0.0000000), wk = 0.0046296 + k( 251) = ( 0.0972222 0.5532940 0.0000000), wk = 0.0046296 + k( 252) = ( 0.0972222 0.5693315 0.0000000), wk = 0.0046296 + k( 253) = ( 0.1111111 0.1924501 0.0000000), wk = 0.0023148 + k( 254) = ( 0.1111111 0.2084876 0.0000000), wk = 0.0046296 + k( 255) = ( 0.1111111 0.2245251 0.0000000), wk = 0.0046296 + k( 256) = ( 0.1111111 0.2405626 0.0000000), wk = 0.0046296 + k( 257) = ( 0.1111111 0.2566001 0.0000000), wk = 0.0046296 + k( 258) = ( 0.1111111 0.2726376 0.0000000), wk = 0.0046296 + k( 259) = ( 0.1111111 0.2886751 0.0000000), wk = 0.0046296 + k( 260) = ( 0.1111111 0.3047126 0.0000000), wk = 0.0046296 + k( 261) = ( 0.1111111 0.3207501 0.0000000), wk = 0.0046296 + k( 262) = ( 0.1111111 0.3367877 0.0000000), wk = 0.0046296 + k( 263) = ( 0.1111111 0.3528252 0.0000000), wk = 0.0046296 + k( 264) = ( 0.1111111 0.3688627 0.0000000), wk = 0.0046296 + k( 265) = ( 0.1111111 0.3849002 0.0000000), wk = 0.0046296 + k( 266) = ( 0.1111111 0.4009377 0.0000000), wk = 0.0046296 + k( 267) = ( 0.1111111 0.4169752 0.0000000), wk = 0.0046296 + k( 268) = ( 0.1111111 0.4330127 0.0000000), wk = 0.0046296 + k( 269) = ( 0.1111111 0.4490502 0.0000000), wk = 0.0046296 + k( 270) = ( 0.1111111 0.4650877 0.0000000), wk = 0.0046296 + k( 271) = ( 0.1111111 0.4811252 0.0000000), wk = 0.0046296 + k( 272) = ( 0.1111111 0.4971627 0.0000000), wk = 0.0046296 + k( 273) = ( 0.1111111 0.5132002 0.0000000), wk = 0.0046296 + k( 274) = ( 0.1111111 0.5292377 0.0000000), wk = 0.0046296 + k( 275) = ( 0.1111111 0.5452753 0.0000000), wk = 0.0046296 + k( 276) = ( 0.1111111 0.5613128 0.0000000), wk = 0.0046296 + k( 277) = ( 0.1111111 0.5773503 0.0000000), wk = 0.0023148 + k( 278) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0023148 + k( 279) = ( 0.1250000 0.2325439 0.0000000), wk = 0.0046296 + k( 280) = ( 0.1250000 0.2485814 0.0000000), wk = 0.0046296 + k( 281) = ( 0.1250000 0.2646189 0.0000000), wk = 0.0046296 + k( 282) = ( 0.1250000 0.2806564 0.0000000), wk = 0.0046296 + k( 283) = ( 0.1250000 0.2966939 0.0000000), wk = 0.0046296 + k( 284) = ( 0.1250000 0.3127314 0.0000000), wk = 0.0046296 + k( 285) = ( 0.1250000 0.3287689 0.0000000), wk = 0.0046296 + k( 286) = ( 0.1250000 0.3448064 0.0000000), wk = 0.0046296 + k( 287) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0046296 + k( 288) = ( 0.1250000 0.3768814 0.0000000), wk = 0.0046296 + k( 289) = ( 0.1250000 0.3929189 0.0000000), wk = 0.0046296 + k( 290) = ( 0.1250000 0.4089564 0.0000000), wk = 0.0046296 + k( 291) = ( 0.1250000 0.4249939 0.0000000), wk = 0.0046296 + k( 292) = ( 0.1250000 0.4410315 0.0000000), wk = 0.0046296 + k( 293) = ( 0.1250000 0.4570690 0.0000000), wk = 0.0046296 + k( 294) = ( 0.1250000 0.4731065 0.0000000), wk = 0.0046296 + k( 295) = ( 0.1250000 0.4891440 0.0000000), wk = 0.0046296 + k( 296) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0046296 + k( 297) = ( 0.1250000 0.5212190 0.0000000), wk = 0.0046296 + k( 298) = ( 0.1250000 0.5372565 0.0000000), wk = 0.0046296 + k( 299) = ( 0.1250000 0.5532940 0.0000000), wk = 0.0046296 + k( 300) = ( 0.1250000 0.5693315 0.0000000), wk = 0.0046296 + k( 301) = ( 0.1388889 0.2405626 0.0000000), wk = 0.0023148 + k( 302) = ( 0.1388889 0.2566001 0.0000000), wk = 0.0046296 + k( 303) = ( 0.1388889 0.2726376 0.0000000), wk = 0.0046296 + k( 304) = ( 0.1388889 0.2886751 0.0000000), wk = 0.0046296 + k( 305) = ( 0.1388889 0.3047126 0.0000000), wk = 0.0046296 + k( 306) = ( 0.1388889 0.3207501 0.0000000), wk = 0.0046296 + k( 307) = ( 0.1388889 0.3367877 0.0000000), wk = 0.0046296 + k( 308) = ( 0.1388889 0.3528252 0.0000000), wk = 0.0046296 + k( 309) = ( 0.1388889 0.3688627 0.0000000), wk = 0.0046296 + k( 310) = ( 0.1388889 0.3849002 0.0000000), wk = 0.0046296 + k( 311) = ( 0.1388889 0.4009377 0.0000000), wk = 0.0046296 + k( 312) = ( 0.1388889 0.4169752 0.0000000), wk = 0.0046296 + k( 313) = ( 0.1388889 0.4330127 0.0000000), wk = 0.0046296 + k( 314) = ( 0.1388889 0.4490502 0.0000000), wk = 0.0046296 + k( 315) = ( 0.1388889 0.4650877 0.0000000), wk = 0.0046296 + k( 316) = ( 0.1388889 0.4811252 0.0000000), wk = 0.0046296 + k( 317) = ( 0.1388889 0.4971627 0.0000000), wk = 0.0046296 + k( 318) = ( 0.1388889 0.5132002 0.0000000), wk = 0.0046296 + k( 319) = ( 0.1388889 0.5292377 0.0000000), wk = 0.0046296 + k( 320) = ( 0.1388889 0.5452753 0.0000000), wk = 0.0046296 + k( 321) = ( 0.1388889 0.5613128 0.0000000), wk = 0.0046296 + k( 322) = ( 0.1388889 0.5773503 0.0000000), wk = 0.0023148 + k( 323) = ( 0.1527778 0.2646189 0.0000000), wk = 0.0023148 + k( 324) = ( 0.1527778 0.2806564 0.0000000), wk = 0.0046296 + k( 325) = ( 0.1527778 0.2966939 0.0000000), wk = 0.0046296 + k( 326) = ( 0.1527778 0.3127314 0.0000000), wk = 0.0046296 + k( 327) = ( 0.1527778 0.3287689 0.0000000), wk = 0.0046296 + k( 328) = ( 0.1527778 0.3448064 0.0000000), wk = 0.0046296 + k( 329) = ( 0.1527778 0.3608439 0.0000000), wk = 0.0046296 + k( 330) = ( 0.1527778 0.3768814 0.0000000), wk = 0.0046296 + k( 331) = ( 0.1527778 0.3929189 0.0000000), wk = 0.0046296 + k( 332) = ( 0.1527778 0.4089564 0.0000000), wk = 0.0046296 + k( 333) = ( 0.1527778 0.4249939 0.0000000), wk = 0.0046296 + k( 334) = ( 0.1527778 0.4410315 0.0000000), wk = 0.0046296 + k( 335) = ( 0.1527778 0.4570690 0.0000000), wk = 0.0046296 + k( 336) = ( 0.1527778 0.4731065 0.0000000), wk = 0.0046296 + k( 337) = ( 0.1527778 0.4891440 0.0000000), wk = 0.0046296 + k( 338) = ( 0.1527778 0.5051815 0.0000000), wk = 0.0046296 + k( 339) = ( 0.1527778 0.5212190 0.0000000), wk = 0.0046296 + k( 340) = ( 0.1527778 0.5372565 0.0000000), wk = 0.0046296 + k( 341) = ( 0.1527778 0.5532940 0.0000000), wk = 0.0046296 + k( 342) = ( 0.1527778 0.5693315 0.0000000), wk = 0.0046296 + k( 343) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0023148 + k( 344) = ( 0.1666667 0.3047126 0.0000000), wk = 0.0046296 + k( 345) = ( 0.1666667 0.3207501 0.0000000), wk = 0.0046296 + k( 346) = ( 0.1666667 0.3367877 0.0000000), wk = 0.0046296 + k( 347) = ( 0.1666667 0.3528252 0.0000000), wk = 0.0046296 + k( 348) = ( 0.1666667 0.3688627 0.0000000), wk = 0.0046296 + k( 349) = ( 0.1666667 0.3849002 0.0000000), wk = 0.0046296 + k( 350) = ( 0.1666667 0.4009377 0.0000000), wk = 0.0046296 + k( 351) = ( 0.1666667 0.4169752 0.0000000), wk = 0.0046296 + k( 352) = ( 0.1666667 0.4330127 0.0000000), wk = 0.0046296 + k( 353) = ( 0.1666667 0.4490502 0.0000000), wk = 0.0046296 + k( 354) = ( 0.1666667 0.4650877 0.0000000), wk = 0.0046296 + k( 355) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0046296 + k( 356) = ( 0.1666667 0.4971627 0.0000000), wk = 0.0046296 + k( 357) = ( 0.1666667 0.5132002 0.0000000), wk = 0.0046296 + k( 358) = ( 0.1666667 0.5292377 0.0000000), wk = 0.0046296 + k( 359) = ( 0.1666667 0.5452753 0.0000000), wk = 0.0046296 + k( 360) = ( 0.1666667 0.5613128 0.0000000), wk = 0.0046296 + k( 361) = ( 0.1666667 0.5773503 0.0000000), wk = 0.0023148 + k( 362) = ( 0.1805556 0.3127314 0.0000000), wk = 0.0023148 + k( 363) = ( 0.1805556 0.3287689 0.0000000), wk = 0.0046296 + k( 364) = ( 0.1805556 0.3448064 0.0000000), wk = 0.0046296 + k( 365) = ( 0.1805556 0.3608439 0.0000000), wk = 0.0046296 + k( 366) = ( 0.1805556 0.3768814 0.0000000), wk = 0.0046296 + k( 367) = ( 0.1805556 0.3929189 0.0000000), wk = 0.0046296 + k( 368) = ( 0.1805556 0.4089564 0.0000000), wk = 0.0046296 + k( 369) = ( 0.1805556 0.4249939 0.0000000), wk = 0.0046296 + k( 370) = ( 0.1805556 0.4410315 0.0000000), wk = 0.0046296 + k( 371) = ( 0.1805556 0.4570690 0.0000000), wk = 0.0046296 + k( 372) = ( 0.1805556 0.4731065 0.0000000), wk = 0.0046296 + k( 373) = ( 0.1805556 0.4891440 0.0000000), wk = 0.0046296 + k( 374) = ( 0.1805556 0.5051815 0.0000000), wk = 0.0046296 + k( 375) = ( 0.1805556 0.5212190 0.0000000), wk = 0.0046296 + k( 376) = ( 0.1805556 0.5372565 0.0000000), wk = 0.0046296 + k( 377) = ( 0.1805556 0.5532940 0.0000000), wk = 0.0046296 + k( 378) = ( 0.1805556 0.5693315 0.0000000), wk = 0.0046296 + k( 379) = ( 0.1944444 0.3367877 0.0000000), wk = 0.0023148 + k( 380) = ( 0.1944444 0.3528252 0.0000000), wk = 0.0046296 + k( 381) = ( 0.1944444 0.3688627 0.0000000), wk = 0.0046296 + k( 382) = ( 0.1944444 0.3849002 0.0000000), wk = 0.0046296 + k( 383) = ( 0.1944444 0.4009377 0.0000000), wk = 0.0046296 + k( 384) = ( 0.1944444 0.4169752 0.0000000), wk = 0.0046296 + k( 385) = ( 0.1944444 0.4330127 0.0000000), wk = 0.0046296 + k( 386) = ( 0.1944444 0.4490502 0.0000000), wk = 0.0046296 + k( 387) = ( 0.1944444 0.4650877 0.0000000), wk = 0.0046296 + k( 388) = ( 0.1944444 0.4811252 0.0000000), wk = 0.0046296 + k( 389) = ( 0.1944444 0.4971627 0.0000000), wk = 0.0046296 + k( 390) = ( 0.1944444 0.5132002 0.0000000), wk = 0.0046296 + k( 391) = ( 0.1944444 0.5292377 0.0000000), wk = 0.0046296 + k( 392) = ( 0.1944444 0.5452753 0.0000000), wk = 0.0046296 + k( 393) = ( 0.1944444 0.5613128 0.0000000), wk = 0.0046296 + k( 394) = ( 0.1944444 0.5773503 0.0000000), wk = 0.0023148 + k( 395) = ( 0.2083333 0.3608439 0.0000000), wk = 0.0023148 + k( 396) = ( 0.2083333 0.3768814 0.0000000), wk = 0.0046296 + k( 397) = ( 0.2083333 0.3929189 0.0000000), wk = 0.0046296 + k( 398) = ( 0.2083333 0.4089564 0.0000000), wk = 0.0046296 + k( 399) = ( 0.2083333 0.4249939 0.0000000), wk = 0.0046296 + k( 400) = ( 0.2083333 0.4410315 0.0000000), wk = 0.0046296 + k( 401) = ( 0.2083333 0.4570690 0.0000000), wk = 0.0046296 + k( 402) = ( 0.2083333 0.4731065 0.0000000), wk = 0.0046296 + k( 403) = ( 0.2083333 0.4891440 0.0000000), wk = 0.0046296 + k( 404) = ( 0.2083333 0.5051815 0.0000000), wk = 0.0046296 + k( 405) = ( 0.2083333 0.5212190 0.0000000), wk = 0.0046296 + k( 406) = ( 0.2083333 0.5372565 0.0000000), wk = 0.0046296 + k( 407) = ( 0.2083333 0.5532940 0.0000000), wk = 0.0046296 + k( 408) = ( 0.2083333 0.5693315 0.0000000), wk = 0.0046296 + k( 409) = ( 0.2222222 0.3849002 0.0000000), wk = 0.0023148 + k( 410) = ( 0.2222222 0.4009377 0.0000000), wk = 0.0046296 + k( 411) = ( 0.2222222 0.4169752 0.0000000), wk = 0.0046296 + k( 412) = ( 0.2222222 0.4330127 0.0000000), wk = 0.0046296 + k( 413) = ( 0.2222222 0.4490502 0.0000000), wk = 0.0046296 + k( 414) = ( 0.2222222 0.4650877 0.0000000), wk = 0.0046296 + k( 415) = ( 0.2222222 0.4811252 0.0000000), wk = 0.0046296 + k( 416) = ( 0.2222222 0.4971627 0.0000000), wk = 0.0046296 + k( 417) = ( 0.2222222 0.5132002 0.0000000), wk = 0.0046296 + k( 418) = ( 0.2222222 0.5292377 0.0000000), wk = 0.0046296 + k( 419) = ( 0.2222222 0.5452753 0.0000000), wk = 0.0046296 + k( 420) = ( 0.2222222 0.5613128 0.0000000), wk = 0.0046296 + k( 421) = ( 0.2222222 0.5773503 0.0000000), wk = 0.0023148 + k( 422) = ( 0.2361111 0.4089564 0.0000000), wk = 0.0023148 + k( 423) = ( 0.2361111 0.4249939 0.0000000), wk = 0.0046296 + k( 424) = ( 0.2361111 0.4410315 0.0000000), wk = 0.0046296 + k( 425) = ( 0.2361111 0.4570690 0.0000000), wk = 0.0046296 + k( 426) = ( 0.2361111 0.4731065 0.0000000), wk = 0.0046296 + k( 427) = ( 0.2361111 0.4891440 0.0000000), wk = 0.0046296 + k( 428) = ( 0.2361111 0.5051815 0.0000000), wk = 0.0046296 + k( 429) = ( 0.2361111 0.5212190 0.0000000), wk = 0.0046296 + k( 430) = ( 0.2361111 0.5372565 0.0000000), wk = 0.0046296 + k( 431) = ( 0.2361111 0.5532940 0.0000000), wk = 0.0046296 + k( 432) = ( 0.2361111 0.5693315 0.0000000), wk = 0.0046296 + k( 433) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0023148 + k( 434) = ( 0.2500000 0.4490502 0.0000000), wk = 0.0046296 + k( 435) = ( 0.2500000 0.4650877 0.0000000), wk = 0.0046296 + k( 436) = ( 0.2500000 0.4811252 0.0000000), wk = 0.0046296 + k( 437) = ( 0.2500000 0.4971627 0.0000000), wk = 0.0046296 + k( 438) = ( 0.2500000 0.5132002 0.0000000), wk = 0.0046296 + k( 439) = ( 0.2500000 0.5292377 0.0000000), wk = 0.0046296 + k( 440) = ( 0.2500000 0.5452753 0.0000000), wk = 0.0046296 + k( 441) = ( 0.2500000 0.5613128 0.0000000), wk = 0.0046296 + k( 442) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0023148 + k( 443) = ( 0.2638889 0.4570690 0.0000000), wk = 0.0023148 + k( 444) = ( 0.2638889 0.4731065 0.0000000), wk = 0.0046296 + k( 445) = ( 0.2638889 0.4891440 0.0000000), wk = 0.0046296 + k( 446) = ( 0.2638889 0.5051815 0.0000000), wk = 0.0046296 + k( 447) = ( 0.2638889 0.5212190 0.0000000), wk = 0.0046296 + k( 448) = ( 0.2638889 0.5372565 0.0000000), wk = 0.0046296 + k( 449) = ( 0.2638889 0.5532940 0.0000000), wk = 0.0046296 + k( 450) = ( 0.2638889 0.5693315 0.0000000), wk = 0.0046296 + k( 451) = ( 0.2777778 0.4811252 0.0000000), wk = 0.0023148 + k( 452) = ( 0.2777778 0.4971627 0.0000000), wk = 0.0046296 + k( 453) = ( 0.2777778 0.5132002 0.0000000), wk = 0.0046296 + k( 454) = ( 0.2777778 0.5292377 0.0000000), wk = 0.0046296 + k( 455) = ( 0.2777778 0.5452753 0.0000000), wk = 0.0046296 + k( 456) = ( 0.2777778 0.5613128 0.0000000), wk = 0.0046296 + k( 457) = ( 0.2777778 0.5773503 0.0000000), wk = 0.0023148 + k( 458) = ( 0.2916667 0.5051815 0.0000000), wk = 0.0023148 + k( 459) = ( 0.2916667 0.5212190 0.0000000), wk = 0.0046296 + k( 460) = ( 0.2916667 0.5372565 0.0000000), wk = 0.0046296 + k( 461) = ( 0.2916667 0.5532940 0.0000000), wk = 0.0046296 + k( 462) = ( 0.2916667 0.5693315 0.0000000), wk = 0.0046296 + k( 463) = ( 0.3055556 0.5292377 0.0000000), wk = 0.0023148 + k( 464) = ( 0.3055556 0.5452753 0.0000000), wk = 0.0046296 + k( 465) = ( 0.3055556 0.5613128 0.0000000), wk = 0.0046296 + k( 466) = ( 0.3055556 0.5773503 0.0000000), wk = 0.0023148 + k( 467) = ( 0.3194444 0.5532940 0.0000000), wk = 0.0023148 + k( 468) = ( 0.3194444 0.5693315 0.0000000), wk = 0.0046296 + k( 469) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0007716 diff --git a/2_Graphene/5_DOS/Ref/plot-script-tetra.gnu b/2_Graphene/5_DOS/Ref/plot-script-tetra.gnu new file mode 100644 index 0000000..9174f79 --- /dev/null +++ b/2_Graphene/5_DOS/Ref/plot-script-tetra.gnu @@ -0,0 +1,22 @@ +#!/opt/local/bin/gnuplot + +set term x11 enhanced + +set title "DOS using tetrahedron method" +set xlabel "Energy (eV)" +set ylabel "DOS (states/eV)" +set key top left +EFermi=-1.834 +set yrange [0:1.5] +set xrange [-10:5] +set arrow 1 from EFermi,graph 0 to EFermi, graph 1 nohead + +plot 'graphene_script.dos-tetra-kgrid12.dat' u 1:2 title "12x12x1" w l lt 0 lc rgb "black", 'graphene_script.dos-tetra-kgrid24.dat' u 1:2 title "24x24xx1" w l lt 1 lc rgb "forest-green", 'graphene_script.dos-tetra-kgrid48.dat' u 1:2 title "48x48x1" w l lt 1 lc rgb "red", 'graphene_script.dos-tetra-kgrid72.dat' u 1:2 title "72x72x1" w l lt 1 lw 2 lc rgb "black" + +pause -1 +set term pdfcairo enhanced +set output "DOS-tetra-script.pdf" +replot +set term pngcairo enhanced size 800,400 +set output "DOS-tetra-script.png" +replot diff --git a/2_Graphene/5_DOS/Ref/plot-script.gnu b/2_Graphene/5_DOS/Ref/plot-script.gnu new file mode 100644 index 0000000..ff023bb --- /dev/null +++ b/2_Graphene/5_DOS/Ref/plot-script.gnu @@ -0,0 +1,21 @@ +#!/opt/local/bin/gnuplot + +set term x11 enhanced + +set title "DOS using Gaussian smearing" +set xlabel "Energy (eV)" +set ylabel "DOS (states/eV)" +set key top left +EFermi=-1.834 +set yrange [0:1.5] +set xrange [-10:5] +set arrow 1 from EFermi,graph 0 to EFermi, graph 1 nohead + +plot 'graphene_script.dos-kgrid12.dat' u 1:2 title "12x12x1" w l lt 0 lc rgb "black", 'graphene_script.dos-kgrid24.dat' u 1:2 title "24x24xx1" w l lt 1 lc rgb "forest-green", 'graphene_script.dos-kgrid48.dat' u 1:2 title "48x48x1" w l lt 1 lc rgb "red", 'graphene_script.dos-kgrid72.dat' u 1:2 title "72x72x1" w l lt 1 lw 2 lc rgb "black" +pause -1 +set term pdfcairo enhanced +set output "DOS-script.pdf" +replot +set term pngcairo enhanced size 800,400 +set output "DOS-script.png" +replot diff --git a/2_Graphene/5_DOS/Scripts/run_dos b/2_Graphene/5_DOS/Scripts/run_dos new file mode 100755 index 0000000..c817146 --- /dev/null +++ b/2_Graphene/5_DOS/Scripts/run_dos @@ -0,0 +1,195 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=EFermi-script.dat +#DEGAUSS=.0073498 # 0.1eV +DEGAUSS=.014699 # 0.2eV + +#-------------------------------------------------# +# self-consistent calculation +#-------------------------------------------------# + +IN=graphene_script.scf.in +OUT=graphene_script.scf.out + +cat > $IN << EOF +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + occupations = 'smearing' , + degauss = $DEGAUSS , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {automatic} + 12 12 1 0 0 0 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +# Check the VBM/CBM +echo "SCF calculation" > $SAVE +awk '/number of k points/{kpt=$5} /ermi/{printf("K-points: %-8i Fermi level %8.4f\n", kpt, $5)}' $OUT >> $SAVE + +echo "NSCF calculation" >> $SAVE + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for grid in 12 24 48 72; do + +# Use unshifted, odd grid to capture K point +klist="$grid $grid 1 0 0 0" +#klist="$grid $grid 1 1 1 0" +echo $klist + +IN=graphene_script.nscf.in +OUT=graphene_script.nscf.out_k${grid} + +cat > $IN << EOF +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + occupations = 'smearing' , + degauss = $DEGAUSS , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +# Check the VBM/CBM +awk '/number of k points/{kpt=$5} /ermi/{printf("K-points: %-8i Fermi level %8.4f\n", kpt, $5)}' $OUT >> $SAVE + +#-------------------------------------------------# +# DOS calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# + +IN=graphene_script.dos.in +OUT=graphene_script.dos.out +FILDOS=graphene_script.dos-kgrid${grid}.dat + +# DOS without tetrahedra +cat > $IN << EOF + &dos + outdir='./tmp' + prefix='graphene' + fildos="$FILDOS", + degauss=$DEGAUSS + Emin=-25.0, Emax=15.0, DeltaE=0.05 + / +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/dos.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#awk '/EFermi/{print "DOS, EFermi= "$9}' $FILDOS >> $SAVE + +#-------------------------------------------------# +# DOS calculation, with tetrahedra +#-------------------------------------------------# + +IN=graphene_script.dos-tetra.in +OUT=graphene_script.dos-tetra.out +FILDOS=graphene_script.dos-tetra-kgrid${grid}.dat + +# DOS with tetrahedra +cat > $IN << EOF + &dos + outdir='./tmp' + prefix='graphene' + bz_sum="tetrahedra_opt" + fildos="$FILDOS", + Emin=-25.0, Emax=15.0, DeltaE=0.05 + / +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/dos.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +#awk '/EFermi/{print "DOS tetra, EFermi= "$9}' $FILDOS >> $SAVE + +done +awk '/EFermi/{print "DOS tetra, EFermi= "$9}' $FILDOS >> $SAVE + +echo "Run completed at: " `date` + +echo "Now launch the run_plots script." + +exit + + + + diff --git a/2_Graphene/5_DOS/Scripts/run_plots b/2_Graphene/5_DOS/Scripts/run_plots new file mode 100755 index 0000000..fd46483 --- /dev/null +++ b/2_Graphene/5_DOS/Scripts/run_plots @@ -0,0 +1,79 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "GNUPLOT_COMMAND:" $GNUPLOT_COMMAND + +SAVE=DOS-script +SAVE2="DOS-tetra-script" + +cat > plot-script.gnu < plot-script-tetra.gnu < $IN_SCF << EOF +&CONTROL + calculation = 'scf' + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = 'from_scratch' + prefix = 'graphene' + verbosity = 'high' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 12 12 1 0 0 0 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN_SCF > $OUT_SCF" +$COMMAND < $IN_SCF > $OUT_SCF +echo -e "\tEnd: " `date` + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for nband in 5 8 12 16 20; do + +grid=12 + +# Use shifted grid for better convergence +#klist="$grid $grid 1 0 0 0" +klist="$grid $grid 1 1 1 0" +echo $klist + +TMP_OPT="./epsilon_script_b$nband" +mkdir -p $TMP_OPT +cp -r $TMP_DIR/$PREFIX.* $TMP_OPT/ +echo "SCF TMP_DIR $TMP_DIR" +ls $TMP_DIR +echo "NSCF TMP_OPT $TMP_OPT" +ls $TMP_OPT + +IN=graphene_script.nscf.epsilon.in +OUT=graphene_script.nscf.epsilon.out_b${nband} + +cat > $IN << EOF +&CONTROL + calculation = 'nscf' + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_OPT", + verbosity = 'high' + wf_collect = .true. +/ +&SYSTEM + nosym=.true. + noinv=.true. + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = $nband + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + diago_full_acc=.true. + diago_thr_init=1.D-10 + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x -npool 4" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` +mv $IN $OUT $TMP_OPT + +#-------------------------------------------------# +# epsilon.x calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# +IN_EPS=graphene_script.epsilon.in +OUT_EPS=graphene_script.epsilon.out_k${grid} +cat > $IN_EPS << EOF +&inputpp + calculation = "eps" + prefix = "$PREFIX", + outdir = "$TMP_OPT", +/ +&energy_grid + smeartype = "gauss" + intersmear = 0.1 + wmin = 0.05 + wmax = 20.05 + nw = 2001 +/ +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/epsilon.x" +echo -e "\t\t$COMMAND < $IN_EPS > $OUT_EPS" +$COMMAND < $IN_EPS > $OUT_EPS +echo -e "\tEnd: " `date` +mv $IN_EPS $OUT_EPS $TMP_OPT + +mv *.dat $TMP_OPT + +done + diff --git a/2_Graphene/5_optics/Scripts/run_epsilon_kpts b/2_Graphene/5_optics/Scripts/run_epsilon_kpts new file mode 100755 index 0000000..56780bc --- /dev/null +++ b/2_Graphene/5_optics/Scripts/run_epsilon_kpts @@ -0,0 +1,160 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +PREFIX="graphene" + +#SAVE=EFermi-script.dat + +#-------------------------------------------------# +# self-consistent calculation +#-------------------------------------------------# + +IN_SCF=graphene_script.scf.in +OUT_SCF=graphene_script.scf.out + +cat > $IN_SCF << EOF +&CONTROL + calculation = 'scf' + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = 'from_scratch' + prefix = 'graphene' + verbosity = 'high' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic +12 12 1 0 0 0 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN_SCF > $OUT_SCF" +$COMMAND < $IN_SCF > $OUT_SCF +echo -e "\tEnd: " `date` + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for grid in 12 24 48 72; do + +# Use shifted grid for better convergence +klist="$grid $grid 1 0 0 0" +#klist="$grid $grid 1 1 1 0" +echo $klist + +TMP_OPT="./epsilon_script_k${grid}_unshifted" +#TMP_OPT="./epsilon_script_k${grid}" +mkdir -p $TMP_OPT +cp -r $TMP_DIR/$PREFIX.* $TMP_OPT/ +echo "TMP_DIR $TMP_DIR" +ls $TMP_DIR +echo "TMP_OPT $TMP_OPT" +ls $TMP_OPT + +IN=graphene_script.nscf.epsilon.in +OUT=graphene_script.nscf.epsilon.out_k${grid} + +cat > $IN << EOF +&CONTROL + calculation = 'nscf' + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_OPT", + verbosity = 'high' + wf_collect = .true. +/ +&SYSTEM + nosym=.true. + noinv=.true. + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16 + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + diago_full_acc=.true. + diago_thr_init=1.D-10 + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x -npool 4" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +mv $IN $OUT $TMP_OPT + +#-------------------------------------------------# +# epsilon.x calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# +IN_EPS=graphene_script.epsilon.in +OUT_EPS=graphene_script.epsilon.out_k${grid} +cat > $IN_EPS << EOF +&inputpp + calculation = "eps" + prefix = "$PREFIX", + outdir = "$TMP_OPT", +/ +&energy_grid + smeartype = "gauss" + intersmear = 0.1 + wmin = 0.05 + wmax = 20.05 + nw = 2001 +/ +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/epsilon.x" +echo -e "\t\t$COMMAND < $IN_EPS > $OUT_EPS" +$COMMAND < $IN_EPS > $OUT_EPS +echo -e "\tEnd: " `date` + +mv $IN_EPS $OUT_EPS $TMP_OPT +mv *.dat $TMP_OPT + +done + diff --git a/2_Graphene/5_optics/Scripts/run_plots_epsilon_bands b/2_Graphene/5_optics/Scripts/run_plots_epsilon_bands new file mode 100755 index 0000000..ad8074d --- /dev/null +++ b/2_Graphene/5_optics/Scripts/run_plots_epsilon_bands @@ -0,0 +1,54 @@ +#!/usr/bin/env bash + +SAVE=plot_script_epsilon_bands + +cat > ${SAVE}.gnu < ${SAVE}.gnu < ${SAVE}.gnu < ${SAVE}.gnu < $IN_SCF << EOF +&CONTROL + calculation = 'scf' + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = 'from_scratch' + prefix = 'graphene' + verbosity = 'high' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic +12 12 1 0 0 0 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN_SCF > $OUT_SCF" +$COMMAND < $IN_SCF > $OUT_SCF +echo -e "\tEnd: " `date` + +#-------------------------------------------------# +# Non-self-consistent run, regular k-grid +#-------------------------------------------------# + +for grid in 12 24 48 72; do + +# Use shifted grid for better convergence +#klist="$grid $grid 1 0 0 0" +#TMP_OPT="./pw2gw_script_k${grid}_unshifted" +klist="$grid $grid 1 1 1 0" +TMP_OPT="./pw2gw_script_k${grid}" +echo $klist + +mkdir -p $TMP_OPT +cp -r $TMP_DIR/$PREFIX.* $TMP_OPT/ +echo "TMP_DIR $TMP_DIR" +ls $TMP_DIR +echo "TMP_OPT $TMP_OPT" +ls $TMP_OPT + +IN=graphene_script.nscf.pw2gw.in +OUT=graphene_script.nscf.pw2gw.out_k${grid} + +cat > $IN << EOF +&CONTROL + calculation = 'nscf' + prefix = "$PREFIX", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_OPT", + verbosity = 'high' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16 + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + diago_full_acc=.true. + diago_thr_init=1.D-10 + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x -npool 4" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +mv $IN $OUT $TMP_OPT + +#-------------------------------------------------# +# pw2gw.x calculation, regular k-grid and Gaussian smearing +#-------------------------------------------------# +IN_EPS=graphene_script.pw2gw.in +OUT_EPS=graphene_script.pw2gw.out_k${grid} +cat > $IN_EPS << EOF +&inputpp + prefix = "$PREFIX", + outdir = "$TMP_OPT", + Emin=0.0 + Emax=20.0 + DeltaE=0.01 +/ +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw2gw.x" +echo -e "\t\t$COMMAND < $IN_EPS > $OUT_EPS" +$COMMAND < $IN_EPS > $OUT_EPS +echo -e "\tEnd: " `date` + +mv $IN_EPS $OUT_EPS $TMP_OPT +mv *.dat $TMP_OPT + +done + diff --git a/2_Graphene/5_optics/graphene.nscf.in b/2_Graphene/5_optics/graphene.nscf.in new file mode 100644 index 0000000..311ca50 --- /dev/null +++ b/2_Graphene/5_optics/graphene.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' +! disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {automatic} +12 12 1 0 0 0 diff --git a/2_Graphene/5_optics/graphene.scf.in b/2_Graphene/5_optics/graphene.scf.in new file mode 100644 index 0000000..6f78fa0 --- /dev/null +++ b/2_Graphene/5_optics/graphene.scf.in @@ -0,0 +1,34 @@ +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' +! disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 12 12 1 0 0 0 diff --git a/2_Graphene/6_projected_DOS/README.md b/2_Graphene/6_projected_DOS/README.md new file mode 100644 index 0000000..58420aa --- /dev/null +++ b/2_Graphene/6_projected_DOS/README.md @@ -0,0 +1,127 @@ +# Projected DOS +We can obtain more information about the density of states and band structure by projecting the states onto atomic orbitals. To do this we use a post-processing code called `projwfc.x`. + + 1. The input for `projwfc.x` is similar to that for `dos.x`: full details can be found at [INPUT_PROJWFC](https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html) + ``` + % cat projwfc.in + &PROJWFC + prefix = "graphene", + outdir = "./tmp", + degauss = .0146997 <- 0.2eV + lsym=.true. + filproj='graphene.proj' + / + ``` + We can use gaussian or tetrahedron method as for the DOS. For the latter, the tetrahedron method must be used in the NSCF calculation. Here we will use a gaussian smearing. + + As before, we must run three calculations: SCF, NSCF, and PROJWFC. + ``` + pw.x < graphene.scf.in > graphene.scf.out + pw.x < graphene.nscf.in > graphene.nscf.out + projwfc.x < projwfc.in > projwfc.out + ``` + + 2. The `projwfc.x` code generates quite a lot of information: + - `projwfc.out` Contains a user-readable list of the atomic basis and the projections of each eigenvector (n,k) onto the atomic orbitals; Lowdin charges and spilling parameter. + - `graphene.pdos_tot` Plottable file containing the total DOS (column 2) and total PDOS (column 3). + - `graphene.pdos_atm#1(C)_wfc#1(s)` Plottable file containing the PDOS for each atom (1-4) and angular momentum (s,p), can be summed using `sumpdos.x` (but see below) + - `graphene.proj.projwfc_up` A formatted datafile containing the projections, to be read by `plotproj.x` + - `tmp/graphene.save/atomic_proj.xml` An XML-formatted datafile containing the projections, to be read by `molecularpdos.x`. + + Let's have a look first at `projwfc.out` + + ``` + Problem Sizes + natomwfc = 8 + nbnd = 20 + nkstot = 469 + npwx = 2245 + nkb = 2 + ``` + The KS states will thus be projected onto 8 atomic orbitals. The order they appear in is defined at [INPUT_PROJWFC](https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html): + ``` + Order of m-components for each l in the output: + for l=1: + 1 pz (m=0) + 2 px (real combination of m=+/-1 with cosine) + 3 py (real combination of m=+/-1 with sine) + ``` + Thus in our output + + ``` + Atomic states used for projection + (read from pseudopotential files): + + state # 1: atom 1 (C ), wfc 1 (l=0 m= 1) <- 2s + state # 2: atom 1 (C ), wfc 2 (l=1 m= 1) <- 2pz + state # 3: atom 1 (C ), wfc 2 (l=1 m= 2) <- 2px + state # 4: atom 1 (C ), wfc 2 (l=1 m= 3) <- 2py + state # 5: atom 2 (C ), wfc 1 (l=0 m= 1) <- 2s + state # 6: atom 2 (C ), wfc 2 (l=1 m= 1) [etc] + state # 7: atom 2 (C ), wfc 2 (l=1 m= 2) + state # 8: atom 2 (C ), wfc 2 (l=1 m= 3) + + k = 0.0000000000 0.0000000000 0.0000000000 + ==== e( 1) = -21.40692 eV ==== + psi = 0.492*[# 1]+0.492*[# 5] + |psi|^2 = 0.984 + ``` + The first eigenvalue appears at the gamma point, at -21.4eV, and is composed of 49% of 2s (atom 1) + 49% of 2s (atom 2). + + ``` + Spilling Parameter: 0.0108 + ``` + The spilling parameter quantifies how successful the atomic projection onto the full DOS is - the lower the better. + + 4. Let's now plot the total DOS and the total projected DOS. + + ![PDOS](Ref/PDOS.png?raw=true "PDOS") + + It looks fine until a few eV above the conduction band edge. Why is this? + + 5. When analysing PDOS, one typically wants to group together orbitals from certain atoms or of a certain type. Here we would like to sum our 8 partial PDOS into three components: 2s, 2pz (out of plane), and 2px+2py (in-plane). We can use a combination of `paste` and `awk` to achieve this: + ``` + % paste 'graphene.pdos_atm#1(C)_wfc#2(p)' 'graphene.pdos_atm#2(C)_wfc#2(p)' | awk 'NR>1 {print $1,$3 + $8 }' > sum_pz + % paste 'graphene.pdos_atm#1(C)_wfc#1(s)' 'graphene.pdos_atm#2(C)_wfc#1(s)' | awk 'NR>1 {print $1,$3 + $8 }' > sum_s + % paste 'graphene.pdos_atm#1(C)_wfc#2(p)' 'graphene.pdos_atm#2(C)_wfc#2(p)' | awk 'NR>1 {print $1,$4+$5+$9+$10}' > sum_pxy + ``` + Explanation: paste attaches files together side-by-side; put filenames in single quotes to avoid problems with special characters/escapes; NR>1 skips the first line (header); columns 3 and 8 correspond to the pz data from the first and second files in the pasted file. + + Note: typically one can use the `sumpdos.x` command, e.g. + ``` + % sumpdos.x -h + % ls -1 *pdos_atm* | grep "(p)" > list_of_p + % sumpdos.x -f list_of_p + ``` + but it does not allow you to separate pz from px/py, hence the use of paste+awk. + + The projected DOS is shown in the figure above (labeled) and below alongside the band structure. + + ![PDOS and bands](Ref/graphene_bands_DOS.png?raw=true "PDOS and bands") + + You should now be able to relate the Van Hove singularities in the DOS to the critical points of the Brillouin zone. + + 6. ADVANCED USERS: The shell scripts 'run_pdos' and 'run_plots' in the 'Script' directory will do everything automatically. + ``` + ./Script/run_pdos + ./Script/run_plots + ``` + NB: Do not use the scripts for your own projects unless you understand well how they work! + + 7. ADVANCED USERS: An alternative to `sumpdos.x` which may be obsolete is `sum_states.py`. Use at your own risk. The instructions are something like: + ``` + sum_states.py -o ni.dos.out -s ni.pdos_atm#1\(Ni\)_wfc#2\(d\) -t "Example PP/02" -xr -6 2 + + -o QE output file name (for grepping Fermi E) + -s Selection of atoms for summing the DOSes. "*" for all, *1*Fe*d* for first Fe atom " (def. "*") + -p Print output to a file and aditionaly provide an output name (def. no output and "sum_dos.out") + -t set title in the head of the graph + -xr set min and max x value for the axes in the graph + -yr set min and max y value for the axes in the graph + -h print this help + -v print version + Example: sum_states.py --s sys.pdos_atm#4\(Fe2\)_wfc#2\(d\) -t "Wustite LDA+U single Fe" -xr -9 4 + ''' + + +### When you have completed this tutorial, you can move on to another system [3_CO: Carbon monoxide molecule](../../3_CO) diff --git a/2_Graphene/6_projected_DOS/Ref/PDOS.png b/2_Graphene/6_projected_DOS/Ref/PDOS.png new file mode 100644 index 0000000..ea71590 Binary files /dev/null and b/2_Graphene/6_projected_DOS/Ref/PDOS.png differ diff --git a/2_Graphene/6_projected_DOS/Ref/graphene_bands_DOS.gnuplot b/2_Graphene/6_projected_DOS/Ref/graphene_bands_DOS.gnuplot new file mode 100644 index 0000000..2fffd9e --- /dev/null +++ b/2_Graphene/6_projected_DOS/Ref/graphene_bands_DOS.gnuplot @@ -0,0 +1,46 @@ +#set title "graphene band structure" +set title "" +# high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 +# high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.5774 +# high-symmetry point: 0.3333 0.5774 0.0000 x coordinate 0.9107 +# high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.5774 +G1=0.0000 +X=0.5774 +K=0.9107 +G2=1.5774 +set xtics ("{/Symbol G}" G1,"X" X,"K" K,"{/Symbol G}" G2) nomirror +set xrange [*:*] +set yrange [-6:6] +set yrange [-10:10] +set ytics 2 +set grid x +set grid y +set ylabel "Energy (eV)" +set nokey +EFermi=-1.8243 +set term pngcairo +set out "graphene_bands_DOS.png" +set multiplot layout 1,2 +set format y "%3.1f" +set rmargin at screen 0.6 +plot "../4_bands/Ref/graphene.bandspp.dat.gnu" u 1:($2-EFermi) with lines,\ + 0 t "" w l lt 2 +set ylabel "" +set format y "" +set xtics auto +set format x "%g" +set lmargin at screen 0.63 +set rmargin at screen 0.95 +unset grid +set grid y +set xrange [0:1.2] +set xtics 0.5 +set ytics out +plot "graphene.pdos_tot" u 3:($1-EFermi) t "Total PDOS" w filledcurves y1 lc "grey90" fc "grey90",\ + "graphene.pdos_atm#1(C)_wfc#1(s)" u ($2*2):($1-EFermi) t "C 2s" w l lc "blue",\ + "graphene.pdos_atm#1(C)_wfc#2(p)" u ($3*2):($1-EFermi) t "C 2p_z" w l lw 2 lc "black",\ + "graphene.pdos_atm#1(C)_wfc#2(p)" u ($4*4):($1-EFermi) t "C 2p_x+2p_y" w l lw 2 lc "red" + + +set nomulti +replot diff --git a/2_Graphene/6_projected_DOS/Ref/graphene_bands_DOS.png b/2_Graphene/6_projected_DOS/Ref/graphene_bands_DOS.png new file mode 100644 index 0000000..ca0ec2f Binary files /dev/null and b/2_Graphene/6_projected_DOS/Ref/graphene_bands_DOS.png differ diff --git a/2_Graphene/6_projected_DOS/Ref/projdos_bands.gnu b/2_Graphene/6_projected_DOS/Ref/projdos_bands.gnu new file mode 100644 index 0000000..24ac405 --- /dev/null +++ b/2_Graphene/6_projected_DOS/Ref/projdos_bands.gnu @@ -0,0 +1,196 @@ +#!/opt/local/bin/gnuplot -persist +# +# +# G N U P L O T +# Version 5.4 patchlevel 8 last modified 2023-06-01 +# +# Copyright (C) 1986-1993, 1998, 2004, 2007-2023 +# Thomas Williams, Colin Kelley and many others +# +# gnuplot home: http://www.gnuplot.info +# faq, bugs, etc: type "help FAQ" +# immediate help: type "help" (plot window: hit 'h') +# set terminal aqua 0 title "Figure 0" size 846,594 font "Times-Roman,14" enhanced solid +# set output +unset clip points +set clip one +unset clip two +unset clip radial +set errorbars front 1.000000 +set border 31 front lt black linewidth 1.000 dashtype solid +set zdata +set ydata +set xdata +set y2data +set x2data +set boxwidth +set boxdepth 0 +set style fill empty border +set style rectangle back fc bgnd fillstyle solid 1.00 border lt -1 +set style circle radius graph 0.02 +set style ellipse size graph 0.05, 0.03 angle 0 units xy +set dummy x, y +set format x "% h" +set format y "% h" +set format x2 "% h" +set format y2 "% h" +set format z "% h" +set format cb "% h" +set format r "% h" +set ttics format "% h" +set timefmt "%d/%m/%y,%H:%M" +set angles radians +set tics back +unset grid +unset raxis +set theta counterclockwise right +set style parallel front lt black linewidth 2.000 dashtype solid +set key notitle +set key fixed right top vertical Right noreverse enhanced autotitle nobox +set key noinvert samplen 4 spacing 1 width 0 height 0 +set key maxcolumns 0 maxrows 0 +set key noopaque +unset label +unset arrow +unset style line +unset style arrow +set style histogram clustered gap 2 title textcolor lt -1 +unset object +unset walls +set style textbox transparent margins 1.0, 1.0 border lt -1 linewidth 1.0 +set offsets 0, 0, 0, 0 +set pointsize 1 +set pointintervalbox 1 +set encoding default +unset polar +unset parametric +unset spiderplot +unset decimalsign +unset micro +unset minussign +set view 60, 30, 1, 1 +set view azimuth 0 +set rgbmax 255 +set samples 100, 100 +set isosamples 10, 10 +set surface implicit +set surface +unset contour +set cntrlabel format '%8.3g' font '' start 5 interval 20 +set mapping cartesian +set datafile separator whitespace +set datafile nocolumnheaders +unset hidden3d +set cntrparam order 4 +set cntrparam linear +set cntrparam levels 5 +set cntrparam levels auto +set cntrparam firstlinetype 0 unsorted +set cntrparam points 5 +set size ratio 0 1,1 +set origin 0,0 +set style data points +set style function lines +unset xzeroaxis +unset yzeroaxis +unset zzeroaxis +unset x2zeroaxis +unset y2zeroaxis +set xyplane relative 0.5 +set tics scale 1, 0.5, 1, 1, 1 +set mxtics default +set mytics default +set mztics default +set mx2tics default +set my2tics default +set mcbtics default +set mrtics default +set nomttics +set xtics border in scale 1,0.5 mirror norotate autojustify +set xtics norangelimit autofreq +set ytics border in scale 1,0.5 mirror norotate autojustify +set ytics norangelimit autofreq +set ztics border in scale 1,0.5 nomirror norotate autojustify +set ztics norangelimit autofreq +unset x2tics +unset y2tics +set cbtics border in scale 1,0.5 mirror norotate autojustify +set cbtics norangelimit autofreq +set rtics axis in scale 1,0.5 nomirror norotate autojustify +set rtics norangelimit autofreq +unset ttics +set title "" +set title font "" textcolor lt -1 norotate +set timestamp bottom +set timestamp "" +set timestamp font "" textcolor lt -1 norotate +set trange [ * : * ] noreverse nowriteback +set urange [ * : * ] noreverse nowriteback +set vrange [ * : * ] noreverse nowriteback +set xlabel "" +set xlabel font "" textcolor lt -1 norotate +set x2label "" +set x2label font "" textcolor lt -1 norotate +set xrange [ * : * ] noreverse writeback +set x2range [ * : * ] noreverse writeback +set ylabel "" +set ylabel font "" textcolor lt -1 rotate +set y2label "" +set y2label font "" textcolor lt -1 rotate +set yrange [ * : * ] noreverse writeback +set y2range [ * : * ] noreverse writeback +set zlabel "" +set zlabel font "" textcolor lt -1 norotate +set zrange [ * : * ] noreverse writeback +set cblabel "" +set cblabel font "" textcolor lt -1 rotate +set cbrange [ * : * ] noreverse writeback +set rlabel "" +set rlabel font "" textcolor lt -1 norotate +set rrange [ * : * ] noreverse writeback +unset logscale +unset jitter +set zero 1e-08 +set lmargin -1 +set bmargin -1 +set rmargin -1 +set tmargin -1 +set locale "C" +set pm3d explicit at s +set pm3d scansautomatic +set pm3d interpolate 1,1 flush begin noftriangles noborder corners2color mean +set pm3d clip z +set pm3d nolighting +set palette positive nops_allcF maxcolors 0 gamma 1.5 color model RGB +set palette rgbformulae 7, 5, 15 +set colorbox default +set colorbox vertical origin screen 0.9, 0.2 size screen 0.05, 0.6 front noinvert bdefault +set style boxplot candles range 1.50 outliers pt 7 separation 1 labels auto unsorted +set loadpath +set fontpath +set psdir +set fit brief errorvariables nocovariancevariables errorscaling prescale nowrap v5 +GNUTERM = "aqua" +I = {0.0, 1.0} +VoxelDistance = 0.0 +## Last datafile plotted: "graphene.pdos_atm#1(C)_wfc#2(p)" +set xrange [-15:10] +set yrange [0:3] +set key top center +set term pngcairo +set out "PDOS.png" +set multiplot layout 2,1 +plot \ + "graphene.pdos_tot" u 1:3 t "Total PDOS" w filledcurves x1 lc "grey90" fc "grey90",\ + "graphene.pdos_tot" t "Total DOS (projwfc.x)" w l lw 2 lc "black",\ + "../5_DOS/Ref/graphene_DOS_converged.dat" t "Total DOS (dos.x, tetra)" w l lc "red" + +set yrange [0:1.2] +set key top center +plot "graphene.pdos_tot" u 1:3 t "Total PDOS" w filledcurves x1 lc "grey90" fc "grey90",\ + "graphene.pdos_atm#1(C)_wfc#1(s)" u 1:($2*2) t "C 2s" w l lc "blue",\ + "graphene.pdos_atm#1(C)_wfc#2(p)" u 1:($3*2) t "C 2p_z" w l lw 2 lc "black",\ + "graphene.pdos_atm#1(C)_wfc#2(p)" u 1:($4*4) t "C 2p_x+2p_y" w l lw 2 lc "red" +set nomulti +# EOF +#plot "DOS_converged.dat" u 2:($1-VBM) with filledcurves y1 lc "red" fc "red" diff --git a/2_Graphene/6_projected_DOS/graphene.nscf.in b/2_Graphene/6_projected_DOS/graphene.nscf.in new file mode 100644 index 0000000..5482658 --- /dev/null +++ b/2_Graphene/6_projected_DOS/graphene.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' +! disk_io = 'medium' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + occupations = 'smearing' , +! occupations = 'tetrahedra_opt' , + degauss = .0146997 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS {crystal} + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS {automatic} +72 72 1 0 0 0 diff --git a/2_Graphene/6_projected_DOS/graphene.scf.in b/2_Graphene/6_projected_DOS/graphene.scf.in new file mode 100644 index 0000000..36cdc24 --- /dev/null +++ b/2_Graphene/6_projected_DOS/graphene.scf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' +! disk_io = 'medium' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 16, +! occupations = 'tetrahedra_opt' , + occupations = 'smearing' , + degauss = .0146997 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 12 12 1 0 0 0 diff --git a/2_Graphene/6_projected_DOS/projwfc.in b/2_Graphene/6_projected_DOS/projwfc.in new file mode 100644 index 0000000..04c03ce --- /dev/null +++ b/2_Graphene/6_projected_DOS/projwfc.in @@ -0,0 +1,7 @@ +&PROJWFC + prefix = "graphene", + outdir = "./tmp", + degauss = .0146997 + lsym=.true. + filproj='graphene.proj' +/ diff --git a/2_Graphene/7_projected_bands/README.md b/2_Graphene/7_projected_bands/README.md new file mode 100644 index 0000000..8b98eae --- /dev/null +++ b/2_Graphene/7_projected_bands/README.md @@ -0,0 +1,171 @@ +# Projected band structure calculation +One way to analyse the band structure is to project it onto specific atoms or atomic orbitals. In quantum-ESPRESSO there are a number of ways to do this, although they are all a little tricky to get working. I would tend to recommend the second `plotband.x` approach, which is more flexible. + +## Setup + + 1. First, let's set up the calculation by computing the band structure again in the usual way: SCF + BANDS + BANDSPP. + ``` + % pw.x < graphene.scf.in > graphene.scf.out + % pw.x < graphene.bands.in > graphene.bands.out + % cat graphene.bandspp.in + &bands + prefix = "graphene", + outdir='./tmp' + filband='graphene.bandspp.dat' <- FILBAND DEFINED HERE + lsym=.true. + / + % bands.x < graphene.bandspp.in > graphene.bandspp.out + ``` + Check everything worked by plotting 'graphene.bandspp.dat.gnu' as before. + ``` + gnuplot> EFermi=-1.8243 + gnuplot> plot "graphene.bandspp.dat.gnu" u 1:($2-EFermi) w l + ``` + + Before continuing, you should learn to use `projwfc.x` code (see the 7_projected_DOS tutorial). + +## Using plotproj.x + 2. Here we run `projwfc.x` for the eigenvectors along the band structure path. + Note that `lsym = .false.` inside `projwfc.in` (at difference to DOS). + + ``` + % projwfc.x < projwfc.in > projwfc.out + ``` + This creates the `graphene.proj.projwfc_up` file. + + Now create a formatted file containing the eigenvalues. The required format is hidden inside the `plotproj.f90` source file (https://gitlab.com/QEF/q-e/-/blob/develop/PP/src/plotproj.f90). The following commands should work; otherwise prepare the file by hand. + + ``` + % echo "16 49" > eigenvalues.dat + % awk '/End of band structure calculation/{ f = 1; next } /Writing output data file/{ f = 0 } f' graphene.bands.out >> eigenvalues.dat + % cat eigenvalues.dat + 16 49 + + k = 0.0000 0.0000 0.0000 ( 2239 PWs) bands (ev): + + -21.4078 -9.7076 -4.8997 -4.8997 1.4307 2.5113 2.9174 4.8931 + 5.7086 6.6108 6.6108 8.9740 10.1312 10.1825 10.9062 14.5371 + + k = 0.0312 0.0180 0.0000 ( 2243 PWs) bands (ev): + [...] + ``` + The input file for `plotproj.x` has the following format. Here we choose to sum over all pz orbitals in the system. + You will need to play with the threshold parameter: if too low, it will plot everything; if too high it will miss the pz bands. + ``` + % cat graphene.plotproj.in + eigenvalues.dat <- The file created above + graphene.proj.projwfc_up <- The projections on the bands (not the DOS!) + graphene.plotproj.dat_pz_only.dat <- Output file name + 0.5 <- threshold + 2 <- number of ranges to sum over (=2) + 2 2 <- range 1: from atomic orbital 2 to 2 = pz, atom 1 + 6 6 <- range 2: from atomic orbital 6 to 6 = pz, atom 2 + + % plotproj.x < graphene.plotproj.in + Input file > Reading 16 bands at 49 k-points + Input file > output file > + ``` + Finally, we can plot the E(k) datapoints that pass the threshold criterion, on top of the full band structure. + + ``` + gnuplot> plot "graphene.bandspp.dat.gnu" w l,"graphene.plotproj.dat_pz_only.dat" w p pt 7 + ``` + ![Graphene proj band](Ref/graphene_plotproj_thres.png?raw=true "graphene proj band") + + ## Using plotband.x + +2. Here we run `projwfc.x` for the eigenvectors along the band structure path. + Note that `lsym = .false.` inside `projwfc.in` (at difference to DOS). + ``` + % projwfc.x < projwfc.in > projwfc.out + ``` + This creates the `graphene.proj.projwfc_up` file. + + Now either copy, or make a symbolic link, to a new file 'FILBAND.proj', where FILBAND was defined inside 'graphene.bandspp.in'. + FILBAND is used as a basename for other files (FILBAND.rap, FILBAND.gnu, FILBAND.proj, etc). + Let's also rename the FILBAND.rap symmetry file to skip the symmetry analysis (it generates a lot of files). + ``` + % ln -s graphene.proj.projwfc_up graphene.bandspp.dat.proj + % mv graphene.bandspp.dat.rap graphene.bandspp.dat.rap_tmp + ``` + +3. Now we run `plotband.x`. This is an interactive program but you can also redirect a file to it. The required format is hidden inside the `plotband.f90` source file (https://gitlab.com/QEF/q-e/-/blob/develop/PP/src/plotband.f90). + ``` + % cat graphene.plotband.in + graphene.bandspp.dat <- FILBAND + 2 6 <- List of orbitals we want to project onto (here: just the two pz orbitals) + -21.4080 17.3580 <- Range of energy to scan over (proposed if you first run interactively) + graphene.plotband.dat_pz_only <- Plottable file with projections + <- Leave blank unless you want a postscript file + graphene.plotband.gnuplot <- A gnuplot script (that won't work) + ``` + Run the code using this input (but you should also try running the code interactively) + ``` + % plotband.x < graphene.plotband.in + + Input file > Reading 16 bands at 49 k-points + List of atomic wavefunctions: Range: -21.4080 17.3580eV Emin, Emax, [firstk, lastk] > + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 + high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.5774 + high-symmetry point: 0.3333 0.5774 0.0000 x coordinate 0.9107 + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.5773 + output file (gnuplot/xmgr) > skipping ... + output file (ps) > stopping ... + output file for projected band (gnuplot script) > run "gnuplot graphene.plotband.dat_pz_only" to get "graphene.plotband.dat_pz_only_projected.ps" + and/or run "ps2pdf graphene.plotband.dat_pz_only_projected.ps" to get "graphene.plotband.dat_pz_only_projected.pdf" + ``` + Note the 'x-coordinate' of the high-symmetry points: these are useful for plotting vertical lines. + +4. The output file now contains the projection (weight) of each (E,k) pair onto the selected list of orbitals in the third column. You can thus use it when plotting for defining a pointsize or for setting a threshold. Here are two possible ways to plot the data with gnuplot. + ``` + gnuplot> plot "graphene.bandspp.dat.gnu" w l, "graphene.plotband.dat_pz_only" u 1:2:3 with points pointsize variable pointtype 7 + gnuplot> thres=0.9 + gnuplot> plot "graphene.bandspp.dat.gnu" w l, "graphene.plotband.dat_pz_only" u 1:($3 > thres ? $2 : 1/0) w p pt 7 + ``` + +![Graphene proj band](Ref/graphene_plotband_size.png?raw=true "graphene proj band") +![Graphene proj band](Ref/graphene_plotband_thres.png?raw=true "graphene proj band") + + ## Using projwfc.x (k-resolved DOS) +2. A so-called "fatband" plot can be made by projecting the DOS on each k-point separately, and plotting the resultant spectra together in a colormap. + + ``` + % cat projwfc_kpdos.in + &PROJWFC + prefix = "graphene", + outdir = "./tmp", + degauss = .0146997 + kresolveddos = .true. + lsym=.false. + filpdos='graphene.kpdos' + / + % projwfc.x < projwfc_kpdos.in > projwfc_kpdos.out + ``` + Note that the PDOS file now has an extra (first column) with the k-point index: + + ``` + % head graphene.kpdos.pdos_tot + # ik E (eV) dos(E) pdos(E) + 1 -22.008 0.348E-03 0.343E-03 + 1 -21.998 0.469E-03 0.461E-03 + ``` + The 2D dataset can be plotted in gnuplot using an splot colormap. See the script 'Ref/kpdos.gnuplot', which contains commands like + ``` + gnuplot> splot 'graphene.kpdos.pdos_tot' u 1:2:3 w pm3d <- total KPDOS + gnuplot> splot 'graphene.kpdos.pdos_atm#1(C)_wfc#2(p)' u 1:2:4 w pm3d <- pz-only, atom 1 + ``` + + ![Graphene kpdos](Ref/graphene.kpdos.png?raw=true "graphene kpdos") + + +## Using projwfc_to_bands.awk + Follow the steps in the previous section, and instead of plotting the k-resolved DOS files directly, you can extract a range of projected bands from the 'projwfc_kpdos.out' file using the `projwfc_to_bands.awk` script (on OS/X install `gawk`). Here just pick state 2 (first C, pz): + ``` + awk -v firststate=2 -v laststate=2 -v ef=-1.8243 -f projwfc_to_bands.awk projwfc_kpdos.out > graphene.kpdos_pz_only + ``` + The output can be plotted with a colormap. + + + +## Bibliography +1. Aroyo et al, Acta Cryst. (2014). A70, 126-137 [Link](https://doi.org/10.1107/S205327331303091X) diff --git a/2_Graphene/7_projected_bands/Ref/graphene.bandspp.dat.gnu b/2_Graphene/7_projected_bands/Ref/graphene.bandspp.dat.gnu new file mode 100644 index 0000000..8ad42a7 --- /dev/null +++ b/2_Graphene/7_projected_bands/Ref/graphene.bandspp.dat.gnu @@ -0,0 +1,800 @@ + 0.0000 -21.4078 + 0.0361 -21.3849 + 0.0722 -21.3163 + 0.1083 -21.2017 + 0.1443 -21.0404 + 0.1804 -20.8331 + 0.2165 -20.5834 + 0.2526 -20.2867 + 0.2887 -19.9451 + 0.3248 -19.5604 + 0.3608 -19.1341 + 0.3969 -18.6638 + 0.4330 -18.1542 + 0.4691 -17.6077 + 0.5052 -17.0332 + 0.5413 -16.4497 + 0.5774 -16.0714 + 0.5982 -16.0646 + 0.6190 -16.0455 + 0.6399 -16.0117 + 0.6607 -15.9661 + 0.6815 -15.9086 + 0.7024 -15.8358 + 0.7232 -15.7521 + 0.7440 -15.6558 + 0.7649 -15.5454 + 0.7857 -15.4217 + 0.8065 -15.2863 + 0.8274 -15.1369 + 0.8482 -14.9746 + 0.8690 -14.7994 + 0.8899 -14.6108 + 0.9107 -14.4082 + 0.9524 -14.9817 + 0.9940 -15.6920 + 1.0357 -16.4171 + 1.0774 -17.1198 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/dev/null +++ b/2_Graphene/7_projected_bands/Ref/graphene.plotproj.dat_pz_only.dat @@ -0,0 +1,98 @@ + 0.0000 -9.7076 + 0.0360 -9.6790 + 0.0722 -9.5947 + 0.1083 -9.4545 + 0.1444 -9.2531 + 0.1804 -9.0000 + 0.2165 -8.6961 + 1.3274 -8.3647 + 1.3691 -8.7675 + 1.4108 -9.1036 + 1.4524 -9.3667 + 1.4941 -9.5568 + 1.5358 -9.6691 + 1.5774 -9.7076 + 0.2526 -8.3372 + 0.2887 -7.9287 + 0.3247 -7.4769 + 1.2858 -7.8911 + 0.3608 -6.9800 + 0.3970 -6.4469 + 0.4330 -5.8915 + 0.4690 -5.3315 + 0.5052 -4.8154 + 0.5413 -4.4230 + 0.5774 -4.2657 + 0.5982 -4.2537 + 0.6190 -4.2249 + 0.6399 -4.1739 + 0.6607 -4.1067 + 0.6815 -4.0222 + 0.7023 -3.9152 + 0.7232 -3.7927 + 0.7440 -3.6510 + 0.7649 -3.4880 + 0.7857 -3.3060 + 0.8065 -3.1062 + 0.8274 -2.8883 + 0.8481 -2.6516 + 0.8690 -2.3953 + 0.8899 -2.1233 + 0.9107 -1.8238 + 0.9524 -2.4783 + 0.9941 -3.1860 + 1.0358 -3.9263 + 1.0774 -4.6772 + 1.1191 -5.4062 + 1.1608 -6.1012 + 1.2024 -6.7574 + 1.2441 -7.3540 + 0.3608 3.8093 + 0.3970 2.9080 + 0.4330 2.0265 + 0.4690 1.2100 + 0.5052 0.5032 + 0.5413 -0.0111 + 0.5774 -0.2030 + 0.5982 -0.2009 + 0.6190 -0.2058 + 0.6399 -0.2134 + 0.6607 -0.2278 + 0.6815 -0.2492 + 0.7023 -0.2837 + 0.7232 -0.3290 + 0.7440 -0.3915 + 0.7649 -0.4727 + 0.7857 -0.5774 + 0.8065 -0.7099 + 0.8274 -0.8712 + 0.8481 -1.0642 + 0.8690 -1.2898 + 0.8899 -1.5434 + 0.9107 -1.8238 + 0.9524 -1.2033 + 0.9941 -0.5040 + 1.0358 0.2576 + 1.0774 1.0708 + 1.1191 1.9464 + 1.1608 2.8572 + 1.2024 3.8078 + 0.3247 4.6622 + 1.2441 4.7814 + 0.2887 5.7012 + 1.2858 5.7581 + 1.3274 6.7208 + 0.2526 6.6681 + 0.1804 8.2048 + 0.2165 7.4331 + 1.3691 7.6405 + 0.1444 8.8711 + 1.4108 8.4783 + 1.4524 9.1933 + 0.0360 10.0961 + 0.0722 9.8375 + 0.1083 9.4262 + 1.4941 9.7251 + 1.5358 10.0665 + 0.0000 10.1825 + 1.5774 10.1825 diff --git a/2_Graphene/7_projected_bands/Ref/graphene_bands.gnuplot b/2_Graphene/7_projected_bands/Ref/graphene_bands.gnuplot new file mode 100644 index 0000000..9c3d2c4 --- /dev/null +++ b/2_Graphene/7_projected_bands/Ref/graphene_bands.gnuplot @@ -0,0 +1,38 @@ +#set title "graphene band structure" +set title "" +# high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 +# high-symmetry point: 0.5000 0.2887 0.0000 x coordinate 0.5774 +# high-symmetry point: 0.3333 0.5774 0.0000 x coordinate 0.9107 +# high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.5774 +G1=0.0000 +M=0.5774 +K=0.9107 +G2=1.5774 +set xtics ("{/Symbol G}" G1,"M" M,"K" K,"{/Symbol G}" G2) nomirror +set xrange [*:*] +set yrange [-6:6] +set yrange [-10:10] +set ytics 2 +set grid x +set grid y +set ylabel "Energy (eV)" +set nokey +EFermi=-1.8243 +thres=0.5 +set format y "%3.1f" +set term pngcairo +set out "graphene_plotproj_thres.png" +set title "Using plotproj.x, thres = 0.5" +plot "graphene.bandspp.dat.gnu" u 1:($2-EFermi) w l lt 0,\ + "graphene.plotproj.dat_pz_only.dat" u 1:($2-EFermi) w p pt 7 lc "black",0 t "" w l lt 2 + +set out "graphene_plotband_size.png" +set title "Using plotband.x, pointsize variable" +plot "graphene.bandspp.dat.gnu" u 1:($2-EFermi) w l lt 0,\ + "graphene.plotband.dat_pz_only" u 1:($2-EFermi):($3**0.5) with points pointsize variable pointtype 7,0 t "" w l lt 2 + +set out "graphene_plotband_thres.png" +set title "Using plotband.x, thres = 0.5" +plot "graphene.bandspp.dat.gnu" u 1:($2-EFermi) w l lt 0,\ + "graphene.plotband.dat_pz_only" u 1:($3 > thres ? $2-EFermi : 1/0) w linespoints pt 7 lc "red",0 t "" w l lt 2 +replot diff --git a/2_Graphene/7_projected_bands/Ref/graphene_plotband_size.png b/2_Graphene/7_projected_bands/Ref/graphene_plotband_size.png new file mode 100644 index 0000000..25b1203 Binary files /dev/null and b/2_Graphene/7_projected_bands/Ref/graphene_plotband_size.png differ diff --git a/2_Graphene/7_projected_bands/Ref/graphene_plotband_thres.png b/2_Graphene/7_projected_bands/Ref/graphene_plotband_thres.png new file mode 100644 index 0000000..82ed6dd Binary files /dev/null and b/2_Graphene/7_projected_bands/Ref/graphene_plotband_thres.png differ diff --git a/2_Graphene/7_projected_bands/Ref/graphene_plotproj_thres.png b/2_Graphene/7_projected_bands/Ref/graphene_plotproj_thres.png new file mode 100644 index 0000000..daa2c4b Binary files /dev/null and b/2_Graphene/7_projected_bands/Ref/graphene_plotproj_thres.png differ diff --git a/2_Graphene/7_projected_bands/Ref/kpdos-awk.gnuplot b/2_Graphene/7_projected_bands/Ref/kpdos-awk.gnuplot new file mode 100644 index 0000000..468cc6a --- /dev/null +++ b/2_Graphene/7_projected_bands/Ref/kpdos-awk.gnuplot @@ -0,0 +1,17 @@ +# +set term png enh size 700,500 +set out 'graphene.kpdos.png' +set xtics ("{/Symbol G}"0,"M"0.57735,"K"0.91068,"{/Symbol G}"1.57735) +set grid xtics +set xra [0:1.57735] +set yra [-12:5] +set ylabel "E - E_F (eV)" +set xzeroaxis +set key opaque box width 1.0 +set style fill solid noborder +#radius(proj)=sqrt(proj)/40. +radius(proj)=proj/30. +p 'graphene.kpdos_pz_only' u 2:3:(radius(\$5+\$7+\$8)) w circles lc rgb "green" t "{/Symbol s}",\ + 'graphene.kpdos_pz_only' u 2:3:(radius(\$6)) w circles lc rgb "orange" t "{/Symbol p}" + + diff --git a/2_Graphene/7_projected_bands/Ref/kpdos.gnuplot b/2_Graphene/7_projected_bands/Ref/kpdos.gnuplot new file mode 100755 index 0000000..1e887eb --- /dev/null +++ b/2_Graphene/7_projected_bands/Ref/kpdos.gnuplot @@ -0,0 +1,35 @@ +# +set term pngcairo size 1000,500 +set pm3d +set view 0,0 +# +f(z)=z**(0.7) # tune image contrast +ef=-1.8243 +# +unset xtics +set xtics out nomirror ("G" 1,"M" 17,"K" 33, "G" 49) +set xrange [1:49] +set label 1 "E-E_F(eV)" at 60,-2 rotate by 90 +set ytics out nomirror +set yrange [-10:10] +unset ztics +unset key +unset colorbox +# +set out 'graphene.kpdos.png' +set origin 0,0 +set size 1,1 +set multiplot +dx=.1 ; dy=.30 # reduce margins +set title offset 0,-8 +set size 1./3+1.4*dx,1.+2*dy +set origin 0./3-dx,0-dy +set title "Total PDOS" +splot 'graphene.kpdos.pdos_tot' u 1:($2-ef):(f($3)) w pm3d +set origin 1./3-dx,0-dy +set title "p_z-only" +splot 'graphene.kpdos.pdos_atm#1(C)_wfc#2(p)' u 1:($2-ef):(f($4*2)) w pm3d +set origin 2./3-dx,0-dy +set title "p_y-only" +splot 'graphene.kpdos.pdos_atm#1(C)_wfc#2(p)' u 1:($2-ef):(f($5*4)) w pm3d +unset multiplot diff --git a/2_Graphene/7_projected_bands/Scripts/projwfc_to_bands.awk b/2_Graphene/7_projected_bands/Scripts/projwfc_to_bands.awk new file mode 100755 index 0000000..93f1cfb --- /dev/null +++ b/2_Graphene/7_projected_bands/Scripts/projwfc_to_bands.awk @@ -0,0 +1,111 @@ +# Analyzes the output of projwfc.x to extract the bands Epsilon(k) +# and possibly the weights onto specific atomic states +# +# execution: +# awk -v ef=[EF] -v firststate=[FIRSTSTATE] -v laststate=[LASTSTATE] -f projwfc_to_bands.awk [PROJWFCOUTPUT] +# +# variables to be initialized when calling (all are optional) +# ef : Fermi energy (if unspecified/0: don't translate) +# firststate : first atomic wfc to consider (if unspecified/0: write bands only) +# laststate : last atomic wfc to consider (if unspecified/0: write bands only) +# +# Guido Fratesi 2017-01-23 +# Tested on output of QuantumESPRESSO 6.0 + +# set the atomic wavefunctions to be included +BEGIN { + natwfc=0; + firststate=strtonum(firststate); + laststate=strtonum(laststate); + if ((firststate)&&(laststate)) { + for (i=firststate;i<=laststate;i++) { + latwfc[natwfc]=sprintf("[#%4s]", i); + natwfc++; + } + } +} + +# as an alternative, the atomic wavefunctions can be specified manually here: +#BEGIN { +# natwfc=0; #1234567# +# latwfc[natwfc++]="[# 1]"; +# latwfc[natwfc++]="[# 2]"; +# latwfc[natwfc++]="[# 3]"; +# latwfc[natwfc++]="[# 4]"; +#} + +# initialize length of the path in reciprocal space +BEGIN { + klen=0; + ik=0; +} + +# specify which states have been included +/ state #/ { + iii=index($0,":"); + jstate=strtonum(substr($0,iii-4,4)); + for (iatwfc=0;iatwfc + + Generated using "atomic" code by A. Dal Corso v.5.1 + Author: ADC + Generation date: 10Oct2014 + Pseudopotential type: PAW + Element: C + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 40. Ry + Suggested minimum cutoff for charge density: 326. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 0.9000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2S 1 0 2.00 1.000 1.200 -1.010677 + 2P 2 1 2.00 0.900 1.400 -0.388489 + Generation configuration: + 2S 1 0 2.00 1.000 1.200 -1.010668 + 2S 1 0 0.00 1.000 1.200 3.000000 + 2P 2 1 2.00 0.900 1.400 -0.388486 + 2P 2 1 0.00 0.900 1.400 0.050000 + + Pseudization used: troullier-martins + + &input + title='C', + zed=6., + rel=1, + config='[He] 2s2 2p2', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='C.pbe-n-kjpaw_psl.1.0.0.UPF', + author='ADC', + lloc=-1, + rcloc=0.9 + which_augfun='PSQ', + rmatch_augfun_nc=.true., + nlcc=.true., + new_core_ps=.true., + rcore=0.7, + tm=.true. + / +4 +2S 1 0 2.00 0.00 1.00 1.20 0.0 +2S 1 0 0.00 3.00 1.00 1.20 0.0 +2P 2 1 2.00 0.00 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2.93957105736E-27 1.62382520339E-28 + 7.83654991209E-30 3.28348569103E-31 1.18669691154E-32 3.67433596966E-34 + 9.67734434217E-36 2.15195566003E-37 4.00887879315E-39 6.20557422183E-41 + 7.91415504591E-43 8.24165248194E-45 6.94315118305E-47 4.68587255342E-49 + 2.50772373570E-51 + diff --git a/2_Graphene/8_graphite_XC/C.tpss-mt.UPF b/2_Graphene/8_graphite_XC/C.tpss-mt.UPF new file mode 100644 index 0000000..ce0aac6 --- /dev/null +++ b/2_Graphene/8_graphite_XC/C.tpss-mt.UPF @@ -0,0 +1,3518 @@ + + +Generated by new atomic code, or converted to UPF format +Author: +Generation date: +Pseudopotential type: NC +Element: C +Functional: SLA PW TPSS TPSS +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. Ry +The Pseudo was generated with a Non-Relativistic Calculation +L component and cutoff radius for Local Potential: 0 0.0000 +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +2S 0 0 2.00 0.000 0.000 0.000000 +2P 0 1 2.00 0.000 0.000 0.000000 +Generation configuration: not available. + + + + + +4.131253627780000e-4 4.156115661060000e-4 4.181127314950000e-4 4.206289489880000e-4 +4.231603091680000e-4 4.257069031650000e-4 4.282688226570000e-4 4.308461598730000e-4 +4.334390075970001e-4 4.360474591719999e-4 4.386716085020001e-4 4.413115500580000e-4 +4.439673788770000e-4 4.466391905700001e-4 4.493270813220000e-4 4.520311478980000e-4 +4.547514876430000e-4 4.574881984919999e-4 4.602413789640000e-4 4.630111281770000e-4 +4.657975458390000e-4 4.686007322640000e-4 4.714207883660000e-4 4.742578156670000e-4 +4.771119163009999e-4 4.799831930150000e-4 4.828717491759999e-4 4.857776887720000e-4 +4.887011164170000e-4 4.916421373550000e-4 4.946008574630000e-4 4.975773832559999e-4 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R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 -1012 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50124 4 7 9.00000 +1 1.25000 -0.19903 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+3.0173504870E-06 2.9795405852E-06 2.9422047596E-06 2.9053370689E-06 +2.8689316407E-06 2.8329826756E-06 2.7974844473E-06 2.7624313013E-06 +2.7278176541E-06 2.6936379921E-06 2.6598868709E-06 2.6265589147E-06 +2.5936488147E-06 2.5611513291E-06 2.5290612817E-06 2.4973735611E-06 + + diff --git a/2_Graphene/8_graphite_XC/C_DOJO_PBEsol.upf b/2_Graphene/8_graphite_XC/C_DOJO_PBEsol.upf new file mode 100644 index 0000000..cae0353 --- /dev/null +++ b/2_Graphene/8_graphite_XC/C_DOJO_PBEsol.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 -116133 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50157 4 7 9.00000 +1 1.25000 -0.19233 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 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+3.0481209624E-06 3.0101082740E-06 2.9725699317E-06 2.9355000190E-06 +2.8988926873E-06 2.8627421612E-06 2.8270427371E-06 2.7917887829E-06 +2.7569747365E-06 2.7225951057E-06 2.6886444665E-06 2.6551174628E-06 +2.6220088054E-06 2.5893132711E-06 2.5570257019E-06 2.5251410044E-06 + + diff --git a/2_Graphene/8_graphite_XC/C_ONCV_PBE-1.2.upf b/2_Graphene/8_graphite_XC/C_ONCV_PBE-1.2.upf new file mode 100644 index 0000000..813a1d4 --- /dev/null +++ b/2_Graphene/8_graphite_XC/C_ONCV_PBE-1.2.upf @@ -0,0 +1,1229 @@ + + + + C_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + C 6.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.42330 -0.50533 5 8 6.97628 + 1 1.38975 -0.19424 5 8 8.59046 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.82223 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.09624 + 1 2 1.27170 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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2.2722006572E-02 2.2435580079E-02 2.2152803890E-02 + 2.1873629367E-02 2.1597976507E-02 2.1325776471E-02 2.1057039632E-02 + 2.0791724214E-02 2.0529787162E-02 2.0271184134E-02 2.0015867662E-02 + 1.9763719375E-02 1.9514775107E-02 1.9268996854E-02 1.9026345458E-02 + 1.8786780603E-02 1.8550260812E-02 1.8316700132E-02 1.8086075191E-02 + 1.7858379859E-02 1.7633578620E-02 1.7411634919E-02 1.7192511151E-02 + 1.6976161386E-02 1.6762494506E-02 1.6551538285E-02 1.6343260598E-02 + 1.6137628385E-02 1.5934607644E-02 1.5734163430E-02 1.5536226144E-02 + 1.5340767172E-02 1.5147786973E-02 1.4957255726E-02 1.4769142768E-02 + 1.4583416587E-02 1.4400044817E-02 1.4218942566E-02 1.4040126655E-02 + 1.3863577445E-02 1.3689267354E-02 1.3517168040E-02 1.3347250396E-02 + 1.3179476420E-02 1.3013777402E-02 1.2850175946E-02 1.2688647309E-02 + 1.2529166064E-02 1.2371706102E-02 1.2216240626E-02 1.2062724853E-02 + 1.1911115118E-02 1.1761423733E-02 1.1613627947E-02 1.1467704401E-02 + 1.1323629117E-02 1.1181377503E-02 1.1040903112E-02 1.0902176185E-02 + 1.0765203733E-02 1.0629964908E-02 1.0496438313E-02 1.0364602001E-02 + 1.0234433467E-02 1.0105888842E-02 9.9789428109E-03 9.8536014070E-03 + 9.7298455850E-03 9.6076558073E-03 9.4870120416E-03 9.3678937587E-03 + 9.2502631410E-03 9.1340914544E-03 9.0193873613E-03 8.9061335154E-03 + 8.7943121298E-03 8.6839049750E-03 + + diff --git a/2_Graphene/8_graphite_XC/README.md b/2_Graphene/8_graphite_XC/README.md new file mode 100644 index 0000000..6c9c0ea --- /dev/null +++ b/2_Graphene/8_graphite_XC/README.md @@ -0,0 +1,333 @@ +## XC functional + +In this tutorial we will study the choice of exchange correlation (XC) functional on the lattice parameters of a layered material, graphite. +Graphite is a good model system as it combines in-plane covalent bonding with interlayer weak bonding (van der Waals interaction). + +### Nomenclature + +Below we will make use of some internal conventions on XC names. For pseudopotential names, abbreviations see [Pseudopotential notes](../../Pseudo). + +Names for functionals available inside quantum-ESPRESSO are defined in the `Modules/funct.f90` Fortran file. This Fortran file is obviously present in the QE distribution or can be viewed online at e.g. https://gitlab.com/QEF/q-e/-/blob/develop/Modules/funct.f90. An edited snippet is presented at the bottom of this page; the functionals use in this tutorial are: + ``` + "pz" = "sla+pz" = Perdew-Zunger (LDA) + "pw" = "sla+pw" = Perdew-Wang (LDA) + "pw91" = "sla+pw+ggx+ggc" = Perdew-Wang91 (GGA) + "pbe" = "sla+pw+pbx+pbc" = PBE (GGA) + "pbesol" = "sla+pw+psx+psc" = PBEsol (GGA) + "tpss" = "sla+pw+tpss+tpss" = TPSS Meta-GGA (mGGA) + "vdw-df-ob86" = "sla+pw+ob86+vdw1" = vdW-DF-ob86 (optB86b-vdW) (vdW-DF) + "vdw-df-obk8" = "sla+pw+obk8+vdw1" = vdW-DF-obk8 (optB88-vdW) (vdW-DF) + "vdw-df2" = "sla+pw+rw86+vdw2" = vdW-DF2 (vdW-DF2) + "vdw-df2-b86r" = "sla+pw+b86r+vdw2" = vdW-DF2-B86R (rev-vdw-df2) (vdW-DF2) + "vdw-df3-opt2" = "sla+pw+w32x+w32c" = vdW-DF3-opt2 (vdW-DF3) + ``` +For local/semilocal functionals this long string represents: +"LDA exchange + LDA correlation + GGA exchange + GGA correlation" + +In the output, a 7-integer string is reported corresponding to internal variables (see below): +"LDA exchange + LDA correlation + GGA exchange + GGA correlation + non-local-vdW + meta-GGA exchange + meta-GGA correlation", e.g. + ``` + Exchange-correlation= VDW-DF3-OPT2 + ( 1 4 46 0 4 0 0) + ``` +This information can be used to double check that the correct XC functional is being used. + +### Input files + +A selection of pseudopotentials and input files are provided directly. +Unless indicated, pseudopotential files for C have been taken from the pseudo-DOJO library and used at the recommended cutoff of about 80 Ry for carbon. +Since pseudo-DOJO files have the same name (C.upf) for different XC, we have renamed them in the following (it would be better in practice to change `pseudo_dir`). +We perform a vc-relax calculation in each case, with otherwise the same computational parameters (12x12x6 unshifted k-point set, 0.02 Ry smearing). +The initial lattice parameters are set to those of the experiment (A = 2.46 A, C=6.71 A). +For the vc-relax calculation we allow A and C to vary but keep the geometry (axes, angles) consistent. + + + ``` + % cat graphite.in_LDA_PZ + calculation = 'vc-relax' + [...] + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + [...] + &CELL + press_conv_thr=0.001 + cell_dofree="ibrav" + / + ``` +### Local XC functionals +For LDA (and GGA), the XC functional is simply determined (chosen) via the pseudopotential. **Do NOT specify `input_dft`**. +The relevant input files and pseudopotentials are + ``` + % grep -e upf -e UPF *graphite.in_LDA* + graphite.in_LDA_PW_DOJO : C 12.0107 C_DOJO_LDA.upf + graphite.in_LDA_PZ : C 12.0107 C.pz-vbc.UPF + ``` +To understand which functional or parameterization is being used, we need to check the comments and user-readable data or header in the pseudopotential files. This can appear in different formats for different pseudo 'families'. + ``` + % grep "functional" C_DOJO_LDA.upf C.pz-vbc.UPF + C_DOJO_LDA.upf:functional="SLA PW NOGX NOGC" + C.pz-vbc.UPF: SLA PZ NOGX NOGC PZ Exchange-Correlation functional + ``` +These are reflected also in the output: + ``` + Exchange-correlation= SLA PW NOGX NOGC + ( 1 4 0 0 0 0 0) + [and] + Exchange-correlation= SLA PZ NOGX NOGC + ( 1 1 0 0 0 0 0) + ``` +Thus, we have Slater exch + PW correlation; and Slater exch + PZ correlation; respectively, with no GGA or meta-GGA terms. +Referring to the full table in funct.f90 we can understand the two files use Perdew-Wang (PW) and Perder-Zunger (PZ) type LDA functionals (the two kinds differ only in the parameterization of the correlation). + +Run vc-relax calculations for each XC choice and tabulate the a and c lattice parameters. + ``` + % pw.x < graphite.in_LDA_PW_DOJO > graphite.out_LDA_PW_DOJO + % pw.x < graphite.in_LDA_PZ > graphite.out_LDA_PZ + ``` + +### Semi-local functionals + +Let's try some GGA functionals. The most popular GGA is probably PBE. It's interesting to see if the results are dependent on the pseudopotential (see [Pseudopotential notes](../../Pseudo) ) + + ``` + % pw.x < graphite.in_PBE_DOJO > graphite.out_PBE_DOJO + % pw.x < graphite.in_PBE_SSSP > graphite.out_PBE_SSSP + % pw.x < graphite.in_PBE_GBRV > graphite.out_PBE_GBRV + % pw.x < graphite.in_PBE_SG15 > graphite.out_PBE_SG15 + ``` +While PBE is great for molecules, more accurate results can be obtained with revised versions, such as PBEsol (PBE for solids). + ``` + % pw.x < graphite.in_PBEsol_DOJO > graphite.out_PBEsol_DOJO + ``` + +### meta-GGA functionals + +Unfortunately, meta-GGAs can be difficult to work with, and often give convergence problems due to numerical instabilities (e.g. in low electron density regions) [1]. For this reason they are not widely used, at least not with quantum-ESPRESSO. +Nonetheless for completeness we try one meta-GGA here, the TPSS (Tao–Perdew–Staroverov–Scuseria) functional for which a pseudopotential for C is available (at https://nninc.cnf.cornell.edu/dd_search.php?frmxcprox=&frmxctype=TPSS&frmspclass=). +In this case the XC functional must be defined explicitly: + ``` + % cat graphite.in_TPSS + [...] + input_dft="TPSS" + C 12.0107 C.tpss-mt.UPF + % pw.x < graphite.in_TPSS > graphite.out_TPSS + ``` +Actually, the result for the interlayer separation varies with the cutoff (and FFT mesh). + +Note that newer mGGAs like R2SCAN are more reliable. To use them, quantum-ESPRESSO must be compiled with libXC support. (Only TPSS and M06L are available natively in QE). + +### Semi-empirical vdW + +An easy and efficient way to include dispersion corrections is to use the semi-empirical approach of Grimme. Here we try the DFT-D3 approach with Becke-Johnson damping. + ``` + % cat graphite.in_PBE_D3BJ_DOJO + [...] + vdw_corr='DFT-D3' + dftd3_version=4 + % pw.x < graphite.in_PBE_D3BJ_DOJO > graphite.out_PBE_D3BJ_DOJO + % pw.x < graphite.in_PBEsol_D3BJ_DOJO > graphite.out_PBEsol_D3BJ_DOJO + ``` +Most defaults in PBE for Grimme-type calculation are tuned for the PBE functional - for other XC functionals, use at your own risk. + +### Ab-initio vdW + +If the semi-empirical approach is not adequate for your needs, many ab-initio vdW schemes are available in QE. They must be set by changing the XC functional explicitly via `input_dft`. + ``` + % cat graphite.in_vdw-df2-b86r + input_dft = 'vdw-df2-b86r' + C 12.0107 C_DOJO_PBE.upf + ``` +In principle one should use a pseudopotential corresponding to the vdW XC functional. Since they are generally not available, pick one closest as possible to the XC used. + ``` + % pw.x < graphite.in_vdw-df2-b86r > graphite.out_vdw-df2-b86r + % pw.x < graphite.in_vdw-DF2 + % pw.x < graphite.out_optB88-vdW + % pw.x < graphite.in_optB88-vdW + ``` +### Hybrid functionals + +Hybrids are far more difficult to use. In any case they are more useful for correcting band gaps, and thus not relevant here. + +### Results + +In principle we should re-run vc-relax to check the converged values: indeed, the initial guess for PBE is far from the converged value, and vc-relax must be run 3-4 times self-consistently. You can run the included script to automate this (Warning - it can take quite some time). Note the cutoffs in the script have also been adjusted to better converged values. + + ``` + % ./Scripts/run_alat + % cat a_c_vs_XC-script.dat | column -t + ``` + +![XC](Ref/XC_chart_a.png?raw=true "XC") +![XC](Ref/XC_chart_c.png?raw=true "XC") +![XC](Ref/XC_table_final.png?raw=true "XC") + +Drawing some conclusions: + +- All functionals and pseudopotentials estimate well the in-plane lattice constant *a*; only LDA systematically underestimates the value by 0.01-0.02A. +- PBE fails completely to descrive the interlayer interaction +- For PBE the *c* value is also sensitive on the pseudpotential type (may be cutoff-related) +- PBEsol corrects somewhat the overestimation +- LDA actually describes quite well the *c* lattice constant, thanks to the over-binding error (a poor-man's vdW!) +- The semi-empirical D3BJ corrections perform very well +- The ab-initio vdW-DF functionals also perform very well, with the exception of the original vdw-DF2. +- The meta-GGA TPSS also performs poorly for *c* (anyway not converged with cutoff/FFT grid) + +### Reference + +Some XC tests on common elemental crystals + +![XC](Ref/tran.png?raw=true "XC") + + + ``` + CHARACTER(LEN=37) :: dft = 'not set' + ! "dft" is the exchange-correlation functional label, as set by the user... + ! It can contain either the short names or a series of the keywords listed below. + ! All operations on names are case-insensitive. + ! + ! short name complete name Short description + ! "pz" = "sla+pz" = Perdew-Zunger LDA + ! "bp" = "b88+p86" = Becke-Perdew grad.corr. + ! "pw91" = "sla+pw+ggx+ggc" = PW91 (aka GGA) + ! "blyp" = "sla+b88+lyp+blyp" = BLYP + ! "pbe" = "sla+pw+pbx+pbc" = PBE + ! "revpbe"= "sla+pw+revx+pbc" = revPBE (Zhang-Yang) + ! "pbesol"= "sla+pw+psx+psc" = PBEsol + ! "sogga" = "sla+pw+sox+pbec" = SOGGA + ! "optbk88"="sla+pw+obk8+p86" = optB88 + ! "optb86b"="sla+pw+ob86+p86" = optB86 + ! "tpss" = "sla+pw+tpss+tpss" = TPSS Meta-GGA + ! "m06l" = "nox+noc+m6lx+m6lc" = M06L Meta-GGA + ! "pbe0" = "pb0x+pw+pb0x+pbc" = PBE0 + ! "hse" = "sla+pw+hse+pbc" = Heyd-Scuseria-Ernzerhof (HSE 06, see note below) + ! "b3lyp" = B3LYP + ! "vdw-df" ="sla+pw+revx+vdw1" = vdW-DF1 + ! "vdw-df2" ="sla+pw+rw86+vdw2" = vdW-DF2 + ! "vdw-df-obk8" ="sla+pw+obk8+vdw1" = vdW-DF-obk8 (optB88-vdW) + ! "vdw-df-ob86" ="sla+pw+ob86+vdw1" = vdW-DF-ob86 (optB86b-vdW) + ! "vdw-df2-b86r" ="sla+pw+b86r+vdw2" = vdW-DF2-B86R (rev-vdw-df2) + ! "vdw-df3-opt1" ="sla+pw+w31x+w31c" = vdW-DF3-opt1 + ! "vdw-df3-opt2" ="sla+pw+w32x+w32c" = vdW-DF3-opt2 + ! "rvv10" = "sla+pw+rw86+pbc+vv10" = rVV10 + ! + ! Any nonconflicting combination of the following keywords is acceptable: + ! + ! Exchange: "nox" none iexch=0 + ! "sla" Slater (alpha=2/3) iexch=1 (default) + ! "pb0x" (Slater*0.75+HF*0.25) iexch=6 for PBE0 and vdW-DF-cx0 and vdW-DF2-0 etc + ! "b3lp" B3LYP(Slater*0.80+HF*0.20) iexch=7 + ! + ! Correlation: "noc" none icorr=0 + ! "pz" Perdew-Zunger icorr=1 (default) + ! "vwn" Vosko-Wilk-Nusair icorr=2 + ! "lyp" Lee-Yang-Parr icorr=3 + ! "pw" Perdew-Wang icorr=4 + ! "b3lp" B3LYP (0.19*vwn+0.81*lyp) icorr=12 + + ! Gradient Correction on Exchange: + ! "nogx" none igcx =0 (default) + ! "b88" Becke88 (beta=0.0042) igcx =1 + ! "ggx" Perdew-Wang 91 igcx =2 + ! "pbx" Perdew-Burke-Ernzenhof exch igcx =3 + ! "revx" revised PBE by Zhang-Yang igcx =4 + ! "pb0x" PBE0 (PBE exchange*0.75) igcx =8 + ! "b3lp" B3LYP (Becke88*0.72) igcx =9 + ! "psx" PBEsol exchange igcx =10 + ! "hse" HSE screened exchange igcx =12 + ! "rw86" revised PW86 igcx =13 + ! "pbe" same as PBX, back-comp. igcx =14 + ! "pw86" Perdew-Wang (1986) exchange igcx =21 + ! "b86b" Becke (1986) exchange igcx =22 + ! "obk8" optB88 exchange igcx =23 + ! "ob86" optB86b exchange igcx =24 + ! "b86r" revised Becke (b86b) igcx =26 + ! "b86x" B86b exchange * 0.75 igcx =41 + ! "b88x" B88 exchange * 0.50 igcx =42 + ! "w31x" vdW-DF3-opt1 exchange igcx =45 + ! "w32x" vdW-DF3-opt2 exchange igcx =46 + ! "ahbr" vdW-DF2-ahbr exchange igcx =47 ! for vdW-DF2-ahbr + ! + ! Gradient Correction on Correlation: + ! "nogc" none igcc =0 (default) + ! "p86" Perdew86 igcc =1 + ! "ggc" Perdew-Wang 91 corr. igcc =2 + ! "blyp" Lee-Yang-Parr igcc =3 + ! "pbc" Perdew-Burke-Ernzenhof corr igcc =4 + ! "b3lp" B3LYP (Lee-Yang-Parr*0.81) igcc =7 + ! "psc" PBEsol corr igcc =8 + ! "pbe" same as PBX, back-comp. igcc =9 + ! + ! Meta-GGA functionals + ! "tpss" TPSS Meta-GGA imeta=1 + ! "m6lx" M06L Meta-GGA imeta=2 + ! "tb09" TB09 Meta-GGA imeta=3 + ! "+meta" activate MGGA even without MGGA-XC imeta=4 + ! "scan" SCAN Meta-GGA imeta=5 + ! "sca0" SCAN0 Meta-GGA imeta=6 + ! "r2scan" R2SCAN Meta-GGA imeta=7 + ! + ! van der Waals functionals (nonlocal term only) + ! "nonlc" none inlc =0 (default) + !--------------inlc = 1 to inlc = 25 reserved for vdW-DF-------------- + ! "vdw1" vdW-DF1 inlc =1 + ! "vdw2" vdW-DF2 inlc =2 + ! "w31c" vdW-DF3-opt1 inlc =3 + ! "w32c" vdW-DF3-opt2 inlc =4 + ! "wc6" vdW-DF-C6 inlc =5 + !--------------------------------------------------------------------- + ! "vv10" rVV10 inlc =26 + ! + ! Meta-GGA with van der Waals + ! "rvv10-scan" rVV10 (with b=15.7) and scan inlc=26 (PRX 6, 041005 (2016)) + ! + ! Note: as a rule, all keywords should be unique, and should be different + ! from the short name, but there are a few exceptions. + ! + ! References: + ! pz J.P.Perdew and A.Zunger, PRB 23, 5048 (1981) + ! pw J.P.Perdew and Y.Wang, PRB 45, 13244 (1992) + ! pw91 J.P.Perdew and Y. Wang, PRB 46, 6671 (1992) + ! b88 A.D.Becke, PRA 38, 3098 (1988) + ! p86 J.P.Perdew, PRB 33, 8822 (1986) + ! pw86 J.P.Perdew, PRB 33, 8800 (1986) + ! b86b A.D.Becke, J.Chem.Phys. 85, 7184 (1986) + ! ob86 Klimes, Bowler, Michaelides, PRB 83, 195131 (2011) + ! b86r I. Hamada, Phys. Rev. B 89, 121103(R) (2014) + ! w31x D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020) + ! w32x D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020) + ! pbe J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996) + + ! blyp C.Lee, W.Yang, R.G.Parr, PRB 37, 785 (1988) + ! revPBE Zhang and Yang, PRL 80, 890 (1998) + ! pbesol J.P. Perdew et al., PRL 100, 136406 (2008) + ! pbe0 J.P.Perdew, M. Ernzerhof, K.Burke, JCP 105, 9982 (1996) + ! hse Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 118, 8207 (2003) + ! Heyd, Scuseria, Ernzerhof, J. Chem. Phys. 124, 219906 (2006). + ! b3lyp P.J. Stephens,F.J. Devlin,C.F. Chabalowski,M.J. Frisch + ! J.Phys.Chem 98, 11623 (1994) + ! vdW-DF M. Dion et al., PRL 92, 246401 (2004) + ! T. Thonhauser et al., PRL 115, 136402 (2015) + ! vdW-DF2 Lee et al., Phys. Rev. B 82, 081101 (2010) + ! rev-vdW-DF2 I. Hamada, Phys. Rev. B 89, 121103(R) (2014) + ! vdW-DF-obk8 Klimes et al, J. Phys. Cond. Matter, 22, 022201 (2010) + ! vdW-DF-ob86 Klimes et al, Phys. Rev. B, 83, 195131 (2011) + ! vdW-DF3-opt1 D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020) + ! vdW-DF3-opt2 D. Chakraborty, K. Berland, and T. Thonhauser, JCTC 16, 5893 (2020) + ! c09x V. R. Cooper, Phys. Rev. B 81, 161104(R) (2010) + ! tpss J.Tao, J.P.Perdew, V.N.Staroverov, G.E. Scuseria, + ! PRL 91, 146401 (2003) + ! scan J Sun, A Ruzsinszky and J Perdew, PRL 115, 36402 (2015) + ! scan0 K Hui and J-D. Chai, JCP 144, 44114 (2016) + ! r2scan J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, + ! and J. Sun, JPCL 11, 8208 (2020) + ! sogga Y. Zhao and D. G. Truhlar, JCP 128, 184109 (2008) + ! m06l Y. Zhao and D. G. Truhlar, JCP 125, 194101 (2006) + ! rVV10 R. Sabatini et al. Phys. Rev. B 87, 041108(R) (2013) + ``` + + +Ref: [1] 10.1103/PhysRevB.79.085104 Calculation of the lattice constant of solids with semilocal functionals Philipp Haas, Fabien Tran, and Peter Blaha + +Ref: [2] Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes Available, Erin R. Johnson; Axel D. Becke; C. David Sherrill; Gino A. DiLabio, J. Chem. Phys. 131, 034111 (2009) https://doi.org/10.1063/1.3177061 diff --git a/2_Graphene/8_graphite_XC/Ref/XC_chart_a.png b/2_Graphene/8_graphite_XC/Ref/XC_chart_a.png new file mode 100644 index 0000000..1b8475d Binary files /dev/null and b/2_Graphene/8_graphite_XC/Ref/XC_chart_a.png differ diff --git a/2_Graphene/8_graphite_XC/Ref/XC_chart_c.png b/2_Graphene/8_graphite_XC/Ref/XC_chart_c.png new file mode 100644 index 0000000..1ebcdaf Binary files /dev/null and b/2_Graphene/8_graphite_XC/Ref/XC_chart_c.png differ diff --git a/2_Graphene/8_graphite_XC/Ref/XC_chart_one_vc_run.png b/2_Graphene/8_graphite_XC/Ref/XC_chart_one_vc_run.png new file mode 100644 index 0000000..0fdb158 Binary files /dev/null and b/2_Graphene/8_graphite_XC/Ref/XC_chart_one_vc_run.png differ diff --git a/2_Graphene/8_graphite_XC/Ref/XC_table_final.png b/2_Graphene/8_graphite_XC/Ref/XC_table_final.png new file mode 100644 index 0000000..a36fb01 Binary files /dev/null and b/2_Graphene/8_graphite_XC/Ref/XC_table_final.png differ diff --git a/2_Graphene/8_graphite_XC/Ref/XC_table_one_vc_run.png b/2_Graphene/8_graphite_XC/Ref/XC_table_one_vc_run.png new file mode 100644 index 0000000..1b07ffd Binary files /dev/null and b/2_Graphene/8_graphite_XC/Ref/XC_table_one_vc_run.png differ diff --git a/2_Graphene/8_graphite_XC/Ref/a_c_vs_XC-script.dat b/2_Graphene/8_graphite_XC/Ref/a_c_vs_XC-script.dat new file mode 100644 index 0000000..95bcce2 --- /dev/null +++ b/2_Graphene/8_graphite_XC/Ref/a_c_vs_XC-script.dat @@ -0,0 +1,17 @@ +# a c XC +0 C.pz-vbc.UPF 120/480 2.439 6.596 .002 ok +1 C_DOJO_LDA.upf 80/320 2.448 6.573 .016 ok +2 c_lda_v1.2.uspp.F_GBRV.UPF 80/800 2.444 6.611 .006 ok +3 C_DOJO_PBE.upf 80/320 2.465 7.933 .033 no +4 C.pbe-n-kjpaw_psl.1.0.0.UPF 100/1000 2.467 8.321 0 ok +5 C_ONCV_PBE-1.2.upf 80/320 2.463 8.203 .003 ok +6 c_pbe_v1.2.uspp.F_GBRV.UPF 120/1200 2.466 8.479 .001 ok +7 C_DOJO_PBEsol.upf 80/320 2.461 7.037 .018 ok +8 c_pbesol_v1.2.uspp.F_GBRV.UPF 80/800 2.459 7.165 0 ok +9 C_DOJO_PBE.upf 80/320 2.464 6.723 .013 ok +10 C_DOJO_PBEsol.upf 80/320 2.460 6.573 .012 ok +11 C_DOJO_PBE.upf 80/320 2.468 6.593 .009 ok +12 C_DOJO_PBE.upf 80/320 2.490 7.000 .007 ok +13 C_DOJO_PBE.upf 80/320 2.471 6.648 .003 ok +14 C_DOJO_PBE.upf 80/320 2.467 6.549 .011 ok +15 C.tpss-mt.UPF 120/480 2.464 8.722 0 ok diff --git a/2_Graphene/8_graphite_XC/Ref/a_c_vs_XC-script_ordered.dat b/2_Graphene/8_graphite_XC/Ref/a_c_vs_XC-script_ordered.dat new file mode 100644 index 0000000..f17461e --- /dev/null +++ b/2_Graphene/8_graphite_XC/Ref/a_c_vs_XC-script_ordered.dat @@ -0,0 +1,17 @@ +# pseudo file cutoff a c dc conv? +0 C.pz-vbc.UPF 120/480 2.439 6.596 .002 ok +1 C_DOJO_LDA.upf 80/320 2.448 6.573 .016 ok +2 c_lda_v1.2.uspp.F_GBRV.UPF 80/800 2.444 6.611 .006 ok +3 C_DOJO_PBE.upf 80/320 2.465 7.933 .033 no +4 C.pbe-n-kjpaw_psl.1.0.0.UPF 100/1000 2.467 8.321 0 ok +5 C_ONCV_PBE-1.2.upf 80/320 2.463 8.203 .003 ok +6 c_pbe_v1.2.uspp.F_GBRV.UPF 120/1200 2.466 8.479 .001 ok +7 C_DOJO_PBEsol.upf 80/320 2.461 7.037 .018 ok +8 c_pbesol_v1.2.uspp.F_GBRV.UPF 80/800 2.459 7.165 0 ok +9 C_DOJO_PBE.upf 80/320 2.464 6.723 .013 ok +10 C_DOJO_PBEsol.upf 80/320 2.460 6.573 .012 ok +11 C_DOJO_PBE.upf 80/320 2.468 6.593 .009 ok +12 C_DOJO_PBE.upf 80/320 2.490 7.000 .007 ok +13 C_DOJO_PBE.upf 80/320 2.471 6.648 .003 ok +14 C_DOJO_PBE.upf 80/320 2.467 6.549 .011 ok +15 C.tpss-mt.UPF 120/480 2.464 8.722 0 ok diff --git a/2_Graphene/8_graphite_XC/Ref/alat.txt b/2_Graphene/8_graphite_XC/Ref/alat.txt new file mode 100644 index 0000000..8e6b859 --- /dev/null +++ b/2_Graphene/8_graphite_XC/Ref/alat.txt @@ -0,0 +1,11 @@ +Functional Pseudo cutoff celldm1 celldm3 a (A) c (A) +LDA-PW DOJO 80 4.627 2.691 2.45 6.59 +LDA-PZ VBC 80 4.606 2.619 2.44 6.38 +GGA-PBE SSSP 45/360 4.661 3.000 2.47 7.40 +GGA-PBE DOJO 80 4.659 2.971 2.47 7.32 +GGA-PBEsol DOJO 80 4.651 2.823 2.46 6.95 +GGA-PBE-D3BJ DOJO 80 4.658 2.728 2.46 6.72 +vdW-DF2 DOJO 80 4.706 2.789 2.49 6.95 +optB88-vdW DOJO 80 4.671 2.691 2.47 6.65 +vdW-DF2-B86R DOJO 80 4.665 2.675 2.47 6.60 +Experiment 2.46 6.71 diff --git a/2_Graphene/8_graphite_XC/Ref/tran.png b/2_Graphene/8_graphite_XC/Ref/tran.png new file mode 100644 index 0000000..a62ad7d Binary files /dev/null and b/2_Graphene/8_graphite_XC/Ref/tran.png differ diff --git a/2_Graphene/8_graphite_XC/Scripts/run_alat b/2_Graphene/8_graphite_XC/Scripts/run_alat new file mode 100755 index 0000000..79e1f85 --- /dev/null +++ b/2_Graphene/8_graphite_XC/Scripts/run_alat @@ -0,0 +1,158 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Pool command: -npool 4" +echo "Started at: " `date` + +SAVE=a_c_vs_XC-script.dat +echo -e "# a \t c \t XC" > $SAVE + +# Loop over a +declare -a upflist=("C.pz-vbc.UPF" "C_DOJO_LDA.upf" "c_lda_v1.2.uspp.F_GBRV.UPF" + "C_DOJO_PBE.upf" "C.pbe-n-kjpaw_psl.1.0.0.UPF" "C_ONCV_PBE-1.2.upf" "c_pbe_v1.2.uspp.F_GBRV.UPF" + "C_DOJO_PBEsol.upf" "c_pbesol_v1.2.uspp.F_GBRV.UPF" + "C_DOJO_PBE.upf" "C_DOJO_PBEsol.upf" + "C_DOJO_PBE.upf" "C_DOJO_PBE.upf" "C_DOJO_PBE.upf" "C_DOJO_PBE.upf" + "C.tpss-mt.UPF") +#declare -a wfclist=(60 80 60 +# 80 60 80 60 +# 80 60 +# 80 80 +# 80 80 80 80 +# 60) +declare -a wfclist=(120 80 80 + 80 100 80 120 + 80 80 + 80 80 + 80 80 80 80 + 120) +declare -a rholist=(4 4 10 + 4 10 4 10 + 4 10 + 4 4 + 4 4 4 4 + 4) +declare -a inputlist=("" "" "" + "" "" "" "" + "" "" + "vdw_corr='DFT-D3',dftd3_version=4" "vdw_corr='DFT-D3',dftd3_version=4" + "input_dft='vdw-df2-b86r'" "input_dft='vdw-df2'" "input_dft='vdw-df-obk8'" "input_dft='vdw-df3-opt2'" + "input_dft='TPSS'") + +#xclength=${#upflist[@]} + + +for xc in ${!upflist[@]} +# USPP/PAW 0 2 4 6 8 15 +#for xc in 0 2 4 6 8 15 +#for xc in {9..15}; +#for xc in {9..9}; +do +ecutrho=`echo "scale = 5; ${wfclist[$xc]}*${rholist[$xc]}" | bc -l` + + echo "XC $xc PSEUDO ${upflist[$xc]} CUTOFF ${wfclist[$xc]}/$ecutrho VDWXC ${inputlist[$xc]} " + +IN=graphite_script.vc-relax.in_${xc} +OUT=graphite_script.vc-relax.out_${xc} + +# loop over vc-run + +A=2.46 +C=6.71 +Cold=$C +#echo -e "\tStart: " `date` +echo "Starting A C: $A $C" + +# Use vc-relax self-consistently up to 4 times +for vcrun in {0..4}; +do + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = ${wfclist[$xc]} + ecutrho = $ecutrho + ibrav = 4 + A = $A + C = $C + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + ${inputlist[$xc]} +/ +&ELECTRONS + conv_thr = 1e-8 + electron_maxstep = 80 + mixing_beta = 0.4 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 ${upflist[$xc]} +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 +EOF + +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +#echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND -npool 4 < $IN > $OUT 2>/dev/null + + + +celldm1=`grep "celldm(1) =" $OUT | tail -1 | awk '{print $3}'` +celldm3=`grep "celldm(3) =" $OUT | tail -1 | awk '{print $3}'` +#echo "celldm1 celldm3 $celldm1 $celldm3" +A=`echo "scale=3; $celldm1*0.529177/1" | bc -l ` +C=`echo "scale=3; $celldm1*0.529177*$celldm3/1" | bc -l ` +#diffC=`echo "scale=3; abs($C-$Cold)/1" | bc -l` +diffC=`echo "scale=3; ($C-$Cold)/1" | bc -l` +diffC="${diffC/#-}" + +if (( $(echo "$diffC < 0.02" |bc -l) )); then + conv="ok" +else + conv="no" +fi + +echo "vc-relax $vcrun A C $A $C $diffC $conv" | column -t +Cold=$C + +if [ "$conv" = "ok" ]; then break; fi + +done +#echo -e "\tEnd: " `date` + +echo "$xc ${upflist[$xc]} ${wfclist[$xc]}/$ecutrho $A $C $diffC $conv " | column -t >> $SAVE + +done +echo "Run completed at: " `date` + +exit + + + + diff --git a/2_Graphene/8_graphite_XC/c_lda_v1.2.uspp.F_GBRV.UPF b/2_Graphene/8_graphite_XC/c_lda_v1.2.uspp.F_GBRV.UPF new file mode 100644 index 0000000..49706aa --- /dev/null +++ b/2_Graphene/8_graphite_XC/c_lda_v1.2.uspp.F_GBRV.UPF @@ -0,0 +1,3772 @@ + +Generated using Vanderbilt code, version 7 3 6 +Author: kfg Generation date: 3 2 2014 +Automatically converted from original format + 0 The Pseudo was generated with a Non-Relativistic Calculation + 1.30000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +2S 2 0 2.00 0.00000000000 1.30000000000 -1.00192799200 +2P 2 1 2.00 0.00000000000 1.30000000000 -0.39860346400 + + + + + 0 Version Number + C Element + US Ultrasoft pseudopotential + T Nonlinear Core Correction +SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 4.00000000000 Z valence + -10.78472646780 Total energy + 0.00000 0.00000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 721 Number of points in mesh + 2 4 Number of 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If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.10000000000E+00 + 2 1.10000000000E+00 + 3 1.10000000000E+00 + + 1 1 0 i j (l(j)) + -4.46469089082E-01 Q_int + 0.00000000000E+00 -4.78124477952E-10 -1.94532909714E-09 -4.45234189269E-09 + -8.05192415278E-09 -1.27989453813E-08 -1.87504609281E-08 -2.59657923808E-08 + -3.45066108132E-08 -4.44370229928E-08 -5.58236606485E-08 -6.87357729066E-08 + -8.32453220065E-08 -9.94270824091E-08 -1.17358743418E-07 -1.37121015437E-07 + -1.58797739984E-07 -1.82476003607E-07 -2.08246255824E-07 -2.36202431229E-07 + -2.66442075923E-07 -2.99066478405E-07 -3.34180805084E-07 -3.71894240576E-07 + -4.12320132954E-07 -4.55576144112E-07 -5.01784405442E-07 -5.51071678983E-07 + -6.03569524257E-07 -6.59414470979E-07 -7.18748197839E-07 -7.81717717584E-07 + -8.48475568603E-07 -9.19180013256E-07 -9.93995243166E-07 -1.07309159173E-06 + -1.15664575409E-06 -1.24484101485E-06 -1.33786748375E-06 -1.43592233962E-06 + -1.53921008294E-06 -1.64794279720E-06 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a/2_Graphene/8_graphite_XC/c_pbe_v1.2.uspp.F_GBRV.UPF b/2_Graphene/8_graphite_XC/c_pbe_v1.2.uspp.F_GBRV.UPF new file mode 100644 index 0000000..87da361 --- /dev/null +++ b/2_Graphene/8_graphite_XC/c_pbe_v1.2.uspp.F_GBRV.UPF @@ -0,0 +1,3772 @@ + +Generated using Vanderbilt code, version 7 3 6 +Author: kfg Generation date: 3 2 2014 +Automatically converted from original format + 0 The Pseudo was generated with a Non-Relativistic Calculation + 1.30000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +2S 2 0 2.00 0.00000000000 1.30000000000 -1.00977997800 +2P 2 1 2.00 0.00000000000 1.30000000000 -0.38871106500 + + + + + 0 Version Number + C Element + US Ultrasoft pseudopotential + T Nonlinear Core Correction +SLA PW PBE PBE PBE Exchange-Correlation functional + 4.00000000000 Z valence + -10.81268860050 Total energy + 0.00000 0.00000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 721 Number of points in mesh + 2 4 Number of Wavefunctions, 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-1.68210400148E-02 -1.68858483246E-02 -1.69190267772E-02 -1.69173684020E-02 + -1.68774353539E-02 -1.67955436053E-02 -1.66677495365E-02 -1.64898356373E-02 + -1.62572928839E-02 -1.59653070465E-02 -1.56087405633E-02 -1.51821156826E-02 + -1.46795963519E-02 -1.40949708884E-02 -1.34216313354E-02 -1.26525564208E-02 + -1.17802896152E-02 -1.07969215017E-02 -9.69406725316E-03 -8.46284842371E-03 + -7.09387046395E-03 -5.57720464561E-03 -3.90236595064E-03 -2.05829448796E-03 + -3.33370541309E-05 2.18477348522E-03 4.60893201666E-03 7.25268016901E-03 + 1.01302180175E-02 1.32564186286E-02 1.66468351189E-02 2.03177101638E-02 + 2.42859782434E-02 2.85692654129E-02 3.31858858278E-02 3.81548305196E-02 + 4.34957534821E-02 4.92289486977E-02 5.53753214026E-02 6.19563497995E-02 + 6.89940398119E-02 7.65108655778E-02 8.45297036532E-02 9.30737491108E-02 + 1.02166422801E-01 1.11831258890E-01 1.22091779413E-01 1.32971347533E-01 + 1.44493002456E-01 1.56679272951E-01 1.69551967172E-01 1.83131936868E-01 + 1.97438816672E-01 2.12490732915E-01 2.28303983843E-01 2.44892687571E-01 + 2.62268394937E-01 2.80439670943E-01 2.99411637330E-01 3.19185478225E-01 + 3.39757910611E-01 3.61120613846E-01 3.83259623698E-01 4.06154687955E-01 + 4.29778589293E-01 4.54096432583E-01 4.79064904515E-01 5.04631509831E-01 + 5.30733785069E-01 5.57298505948E-01 5.84240889058E-01 6.11463804953E-01 + 6.38857012812E-01 6.66296435065E-01 6.93643486783E-01 7.20744486455E-01 + 7.47430167274E-01 7.73515321438E-01 7.98798605452E-01 8.23062544332E-01 + 8.46073772161E-01 8.67583551875E-01 8.87328620641E-01 9.05032412300E-01 + 9.20406704667E-01 9.33153754141E-01 9.42968964876E-01 9.49544158532E-01 + 9.52571489557E-01 9.51748065604E-01 9.46781313161E-01 9.37395125008E-01 + 9.23336812469E-01 9.04384868109E-01 8.80357515425E-01 8.51122004448E-01 + 8.16604562167E-01 7.76800870352E-01 7.31786889363E-01 6.81729776832E-01 + 6.26898584264E-01 5.67674326102E-01 5.04558918782E-01 4.38182391094E-01 + 3.69307645305E-01 2.98831938279E-01 2.27784132113E-01 1.57316647535E-01 + 8.86909624332E-02 2.32554167707E-02 -3.75859395452E-02 -9.24146958267E-02 + -1.39850748566E-01 -1.78617186650E-01 -2.07617908402E-01 -2.26027915377E-01 + -2.33395409705E-01 -2.29753713689E-01 -2.15739560977E-01 -1.92712436452E-01 + -1.62867302128E-01 -1.29330223335E-01 -9.62230767946E-02 -6.86797665667E-02 + -5.27922999634E-02 -5.54609755864E-02 -8.41192742285E-02 -1.46301557588E-01 + -2.49021545734E-01 -3.97933495197E-01 -5.96258547618E-01 -8.43479588171E-01 + -1.13384422102E+00 -1.45477453137E+00 -1.78537415241E+00 -2.09536180129E+00 + -2.34496487916E+00 -2.48660297717E+00 -2.46961375254E+00 -2.24987509764E+00 + -1.80697111963E+00 -1.17310624749E+00 -4.75712370849E-01 -3.50614045627E-02 + 3.36882275954E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 6 Number of nonzero Dij + 1 1 1.29495226872E-01 + 1 2 2.93161471602E+00 + 2 2 -4.56677996896E+00 + 3 3 1.10826655690E+01 + 3 4 -1.28746398740E+01 + 4 4 1.46062450377E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.10000000000E+00 + 2 1.10000000000E+00 + 3 1.10000000000E+00 + + 1 1 0 i j (l(j)) + -4.48921494178E-01 Q_int + 0.00000000000E+00 -4.78893253527E-10 -1.94845698865E-09 -4.45950080603E-09 + -8.06487082866E-09 -1.28195247850E-08 -1.87806097643E-08 -2.60075427370E-08 + -3.45620939380E-08 -4.45084732120E-08 -5.59134194250E-08 -6.88462930491E-08 + -8.33791720315E-08 -9.95869510634E-08 -1.17547444365E-07 -1.37341492113E-07 + -1.59053070637E-07 -1.82769406510E-07 -2.08581094683E-07 -2.36582220789E-07 + -2.66870487773E-07 -2.99547346996E-07 -3.34718133965E-07 -3.72492208854E-07 + -4.12983101989E-07 -4.56308664453E-07 -5.02591224013E-07 -5.51957746530E-07 + -6.04540003062E-07 -6.60474742850E-07 -7.19903872391E-07 -7.82974640814E-07 + -8.49839831777E-07 -9.20657962110E-07 -9.95593487441E-07 -1.07481701505E-06 + -1.15850552419E-06 -1.24684259417E-06 -1.34001864040E-06 -1.43823115877E-06 + -1.54168497858E-06 -1.65059252432E-06 -1.76517408667E-06 -1.88565810296E-06 + -2.01228144750E-06 -2.14528973202E-06 -2.28493761671E-06 -2.43148913207E-06 + -2.58521801211E-06 -2.74640803911E-06 -2.91535340054E-06 -3.09235905840E-06 + -3.27774113149E-06 -3.47182729106E-06 -3.67495717027E-06 -3.88748278798E-06 + -4.10976898728E-06 -4.34219388945E-06 -4.58514936364E-06 -4.83904151305E-06 + -5.10429117806E-06 -5.38133445682E-06 -5.67062324416E-06 -5.97262578918E-06 + -6.28782727231E-06 -6.61673040252E-06 -6.95985603532E-06 -7.31774381232E-06 + -7.69095282303E-06 -8.08006228979E-06 -8.48567227650E-06 -8.90840442203E-06 + -9.34890269920E-06 -9.80783420019E-06 -1.02858899492E-05 -1.07837857437E-05 + -1.13022630241E-05 -1.18420897752E-05 -1.24040614572E-05 -1.29890019706E-05 + -1.35977646535E-05 -1.42312333147E-05 -1.48903233016E-05 -1.55759826059E-05 + -1.62891930076E-05 -1.70309712584E-05 -1.78023703073E-05 -1.86044805668E-05 + -1.94384312254E-05 -2.03053916037E-05 -2.12065725589E-05 -2.21432279373E-05 + -2.31166560779E-05 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a/2_Graphene/8_graphite_XC/c_pbesol_v1.2.uspp.F_GBRV.UPF b/2_Graphene/8_graphite_XC/c_pbesol_v1.2.uspp.F_GBRV.UPF new file mode 100644 index 0000000..bd8f090 --- /dev/null +++ b/2_Graphene/8_graphite_XC/c_pbesol_v1.2.uspp.F_GBRV.UPF @@ -0,0 +1,3772 @@ + +Generated using Vanderbilt code, version 7 3 6 +Author: kfg Generation date: 3 2 2014 +Automatically converted from original format + 0 The Pseudo was generated with a Non-Relativistic Calculation + 1.30000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +2S 2 0 2.00 0.00000000000 1.30000000000 -1.00225144800 +2P 2 1 2.00 0.00000000000 1.30000000000 -0.38489618600 + + + + + 0 Version Number + C Element + US Ultrasoft pseudopotential + T Nonlinear Core Correction +SLA PW PSX PSC PBEsol Exchange-Correlation functional + 4.00000000000 Z valence + -10.76702204920 Total energy + 0.00000 0.00000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 721 Number of points in mesh + 2 4 Number of 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1.84618735858E-01 + 1.98938594331E-01 2.14002276298E-01 2.29826011655E-01 2.46423850751E-01 + 2.63807282361E-01 2.81984811692E-01 3.00961506710E-01 3.20738503648E-01 + 3.41312479453E-01 3.62675081118E-01 3.84812322341E-01 4.07703940524E-01 + 4.31322719666E-01 4.55633780134E-01 4.80593841202E-01 5.06150454834E-01 + 5.32241226719E-01 5.58793019054E-01 5.85721159691E-01 6.12928651721E-01 + 6.40305413046E-01 6.67727550654E-01 6.95056691273E-01 7.22139393609E-01 + 7.48806659221E-01 7.74873578063E-01 8.00139132419E-01 8.24386201926E-01 + 8.47381800972E-01 8.68877597170E-01 8.88610754800E-01 9.06305151597E-01 + 9.21673022828E-01 9.34417088535E-01 9.44233217616E-01 9.50813686044E-01 + 9.53851085078E-01 9.53042928499E-01 9.48097005386E-01 9.38737513460E-01 + 9.24711994513E-01 9.05799079139E-01 8.81817018777E-01 8.52632958017E-01 + 8.18172866066E-01 7.78431991752E-01 7.33485664549E-01 6.83500193007E-01 + 6.28743539675E-01 5.69595373520E-01 5.06555993354E-01 4.40253529749E-01 + 3.71448701446E-01 3.01036302511E-01 2.30042466746E-01 1.59616649372E-01 + 9.10171663501E-02 2.55890585587E-02 -3.52669825462E-02 -9.01358642672E-02 + -1.37640637971E-01 -1.76507235704E-01 -2.05641914209E-01 -2.24221349471E-01 + -2.31794513489E-01 -2.28394353439E-01 -2.14655831089E-01 -1.91935010518E-01 + -1.62421543767E-01 -1.29234090616E-01 -9.64848775565E-02 -6.92958543034E-02 + -5.37448373834E-02 -5.67159387155E-02 -8.56249210213E-02 -1.47987636221E-01 + -2.50799578720E-01 -3.99698513169E-01 -5.97892690806E-01 -8.44857976170E-01 + -1.13484344504E+00 -1.45528397264E+00 -1.78531004547E+00 -2.09468347527E+00 + -2.34369185112E+00 -2.48483037202E+00 -2.46752180350E+00 -2.24772597994E+00 + -1.80508288141E+00 -1.17178837755E+00 -4.75145392328E-01 -3.50519374624E-02 + 3.36143928901E-03 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 6 Number of nonzero Dij + 1 1 1.32307378819E-01 + 1 2 2.97284085280E+00 + 2 2 -4.65913877147E+00 + 3 3 1.10858844272E+01 + 3 4 -1.28688065413E+01 + 4 4 1.45871807961E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 1.10000000000E+00 + 2 1.10000000000E+00 + 3 1.10000000000E+00 + + 1 1 0 i j (l(j)) + -4.49274565319E-01 Q_int + 0.00000000000E+00 -4.79765221591E-10 -1.95200473599E-09 -4.46762065791E-09 + -8.07955533245E-09 -1.28428665550E-08 -1.88148054682E-08 -2.60548972287E-08 + -3.46250245426E-08 -4.45895141678E-08 -5.60152264882E-08 -6.89716482673E-08 + -8.35309886919E-08 -9.97682788209E-08 -1.17761474559E-07 -1.37591563276E-07 + -1.59342674205E-07 -1.83102192742E-07 -2.08960878793E-07 -2.37012989301E-07 + -2.67356405110E-07 -3.00092762301E-07 -3.35327588176E-07 -3.73170442033E-07 + -4.13735060913E-07 -4.57139510483E-07 -5.03506341242E-07 -5.52962750230E-07 + -6.05640748435E-07 -6.61677334090E-07 -7.21214672073E-07 -7.84400279626E-07 + -8.51387218594E-07 -9.22334294434E-07 -9.97406262214E-07 -1.07677403985E-06 + -1.16061492885E-06 -1.24911284277E-06 -1.34245854374E-06 -1.44084988724E-06 + -1.54449207552E-06 -1.65359791986E-06 -1.76838811203E-06 -1.88909150532E-06 + -2.01594540531E-06 -2.14919587097E-06 -2.28909802615E-06 -2.43591638210E-06 + -2.58992517125E-06 -2.75140869258E-06 -2.92066166921E-06 -3.09798961842E-06 + -3.28370923460E-06 -3.47814878561E-06 -3.68164852303E-06 -3.89456110664E-06 + -4.11725204386E-06 -4.35010014442E-06 -4.59349799101E-06 -4.84785242625E-06 + -5.11358505677E-06 -5.39113277477E-06 -5.68094829788E-06 -5.98350072777E-06 + -6.29927612830E-06 -6.62877812375E-06 -6.97252851800E-06 -7.33106793522E-06 + -7.70495648291E-06 -8.09477443805E-06 -8.50112295711E-06 -8.92462481082E-06 + -9.36592514456E-06 -9.82569226512E-06 -1.03046184549E-05 -1.08034208146E-05 + -1.13228421348E-05 -1.18636517985E-05 -1.24266467143E-05 -1.30126522827E-05 + -1.36225233958E-05 -1.42571454714E-05 -1.49174355235E-05 -1.56043432700E-05 + -1.63188522783E-05 -1.70619811518E-05 -1.78347847561E-05 -1.86383554895E-05 + -1.94738245962E-05 -2.03423635260E-05 -2.12451853408E-05 -2.21835461699E-05 + -2.31587467159E-05 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-1.80351512637E-04 -1.87168218793E-04 -1.94231123206E-04 -2.01548903100E-04 + -2.09130537937E-04 -2.16985319878E-04 -2.25122864606E-04 -2.33553122517E-04 + -2.42286390306E-04 -2.51333322940E-04 -2.60704946054E-04 -2.70412668768E-04 + -2.80468296947E-04 -2.90884046917E-04 -3.01672559653E-04 -3.12846915456E-04 + -3.24420649135E-04 -3.36407765709E-04 -3.48822756653E-04 -3.61680616697E-04 + -3.74996861211E-04 -3.88787544177E-04 -4.03069276787E-04 -4.17859246677E-04 + -4.33175237819E-04 -4.49035651100E-04 -4.65459525607E-04 -4.82466560642E-04 + -5.00077138487E-04 -5.18312347961E-04 -5.37194008775E-04 -5.56744696728E-04 + -5.76987769763E-04 -5.97947394915E-04 -6.19648576190E-04 -6.42117183386E-04 + -6.65379981912E-04 -6.89464663622E-04 -7.14399878704E-04 -7.40215268660E-04 + -7.66941500412E-04 -7.94610301580E-04 -8.23254496954E-04 -8.52908046220E-04 + -8.83606082970E-04 -9.15384955044E-04 -9.48282266248E-04 -9.82336919489E-04 + -1.01758916139E-03 -1.05408062840E-03 -1.09185439453E-03 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-6.64061313465E-03 -6.87254179639E-03 + -7.11248288527E-03 -7.36071040180E-03 -7.61750757753E-03 -7.88316717726E-03 + -8.15799181044E-03 -8.44229425213E-03 -8.73639777368E-03 -9.04063648351E-03 + -9.35535567799E-03 -9.68091220297E-03 -1.00176748259E-02 -1.03660246193E-02 + -1.07263553549E-02 -1.10990739099E-02 -1.14846006844E-02 -1.18833700318E-02 + -1.22958306999E-02 -1.27224462864E-02 -1.31636957054E-02 -1.36200736680E-02 + -1.40920911760E-02 -1.45802760283E-02 -1.50851733419E-02 -1.56073460862E-02 + -1.61473756317E-02 -1.67058623123E-02 -1.72834260032E-02 -1.78807067119E-02 + -1.84983651854E-02 -1.91370835311E-02 -1.97975658532E-02 -2.04805389038E-02 + -2.11867527496E-02 -2.19169814527E-02 -2.26720237676E-02 -2.34527038519E-02 + -2.42598719933E-02 -2.50944053501E-02 -2.59572087069E-02 -2.68492152445E-02 + -2.77713873240E-02 -2.87247172840E-02 -2.97102282514E-02 -3.07289749651E-02 + -3.17820446117E-02 -3.28705576720E-02 -3.39956687795E-02 -3.51585675875E-02 + -3.63604796457E-02 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a/2_Graphene/8_graphite_XC/graphite.in_DF3-opt2 b/2_Graphene/8_graphite_XC/graphite.in_DF3-opt2 new file mode 100644 index 0000000..81a528e --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_DF3-opt2 @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + input_dft = 'vdw-df3-opt2' +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 0.7 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBE.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_LDA_PW_DOJO b/2_Graphene/8_graphite_XC/graphite.in_LDA_PW_DOJO new file mode 100644 index 0000000..8c3b350 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_LDA_PW_DOJO @@ -0,0 +1,41 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_LDA.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_LDA_PZ b/2_Graphene/8_graphite_XC/graphite.in_LDA_PZ new file mode 100644 index 0000000..833f591 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_LDA_PZ @@ -0,0 +1,41 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 120 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_M06L_SG15 b/2_Graphene/8_graphite_XC/graphite.in_M06L_SG15 new file mode 100644 index 0000000..2c8aae6 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_M06L_SG15 @@ -0,0 +1,43 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 ! 27, 27, 80 + nr1=54, nr2=54,nr3=160 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + input_dft="m06l" +/ +&ELECTRONS + conv_thr = 1e-7 + electron_maxstep = 150 + mixing_beta = 0.01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_PBE_D3BJ_DOJO b/2_Graphene/8_graphite_XC/graphite.in_PBE_D3BJ_DOJO new file mode 100644 index 0000000..c2a3677 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_PBE_D3BJ_DOJO @@ -0,0 +1,43 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + vdw_corr='DFT-D3' + dftd3_version=4 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBE.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_PBE_DOJO b/2_Graphene/8_graphite_XC/graphite.in_PBE_DOJO new file mode 100644 index 0000000..2897d9b --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_PBE_DOJO @@ -0,0 +1,41 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBE.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_PBE_GBRV b/2_Graphene/8_graphite_XC/graphite.in_PBE_GBRV new file mode 100644 index 0000000..dbab221 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_PBE_GBRV @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutrho = 800 + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 c_pbe_v1.2.uspp.F.UPF +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_PBE_SG15 b/2_Graphene/8_graphite_XC/graphite.in_PBE_SG15 new file mode 100644 index 0000000..2523f94 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_PBE_SG15 @@ -0,0 +1,41 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_PBE_SSSP b/2_Graphene/8_graphite_XC/graphite.in_PBE_SSSP new file mode 100644 index 0000000..57bdc7d --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_PBE_SSSP @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ecutrho = 800 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_PBEsol_D3BJ_DOJO b/2_Graphene/8_graphite_XC/graphite.in_PBEsol_D3BJ_DOJO new file mode 100644 index 0000000..b73701f --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_PBEsol_D3BJ_DOJO @@ -0,0 +1,43 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + vdw_corr='DFT-D3' + dftd3_version=4 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBEsol.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_PBEsol_DOJO b/2_Graphene/8_graphite_XC/graphite.in_PBEsol_DOJO new file mode 100644 index 0000000..c119060 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_PBEsol_DOJO @@ -0,0 +1,41 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBEsol.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_TB09_SG15 b/2_Graphene/8_graphite_XC/graphite.in_TB09_SG15 new file mode 100644 index 0000000..a365c4b --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_TB09_SG15 @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + input_dft="tb09" +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 150 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_ONCV_PBE-1.2.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_TPSS b/2_Graphene/8_graphite_XC/graphite.in_TPSS new file mode 100644 index 0000000..0f6ba26 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_TPSS @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 120 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + input_dft="TPSS" +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C.tpss-mt.UPF +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_optB86b-vdW b/2_Graphene/8_graphite_XC/graphite.in_optB86b-vdW new file mode 100644 index 0000000..c039809 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_optB86b-vdW @@ -0,0 +1,44 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +! input_dft = 'optB88-vdW' ! wrong +! input_dft = 'vdw-df-obk8' ! optB88-vdW + input_dft = 'vdw-df-ob86' ! optB86B-vdW +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 0.7 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBE.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_optB88-vdW b/2_Graphene/8_graphite_XC/graphite.in_optB88-vdW new file mode 100644 index 0000000..4ad9eca --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_optB88-vdW @@ -0,0 +1,43 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 +! input_dft = 'optB88-vdW' ! wrong + input_dft = 'vdw-df-obk8' +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 0.7 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBE.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_vdw-DF2 b/2_Graphene/8_graphite_XC/graphite.in_vdw-DF2 new file mode 100644 index 0000000..2d4e818 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_vdw-DF2 @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + input_dft = 'vdW-DF2' +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 0.7 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBE.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_graphite_XC/graphite.in_vdw-df2-b86r b/2_Graphene/8_graphite_XC/graphite.in_vdw-df2-b86r new file mode 100644 index 0000000..07b77d0 --- /dev/null +++ b/2_Graphene/8_graphite_XC/graphite.in_vdw-df2-b86r @@ -0,0 +1,42 @@ +&CONTROL + calculation = 'vc-relax' + outdir = './tmp' + prefix = 'graphite' + pseudo_dir = './' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + ecutwfc = 80 + ibrav = 4 + A = 2.46 + C = 6.71 + nat = 4 + nosym = .false. + ntyp = 1 + occupations = 'fixed' + degauss = 0.02 + input_dft = 'vdw-df2-b86r' +/ +&ELECTRONS + conv_thr = 8.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 0.7 +/ +&IONS +/ +&CELL + press_conv_thr=0.001 +! cell_dofree="z" + cell_dofree="ibrav" +/ +ATOMIC_SPECIES +C 12.0107 C_DOJO_PBE.upf +ATOMIC_POSITIONS crystal +C 0.0000000000 0.0000000000 0.2500000000 +C 0.0000000000 0.0000000000 0.7500000000 +C 0.3333333300 0.6666666700 0.2500000000 +C 0.6666666700 0.3333333300 0.7500000000 +K_POINTS automatic +12 12 6 0 0 0 diff --git a/2_Graphene/8_nanoribbon/GNR-metal.bandspp.in b/2_Graphene/8_nanoribbon/GNR-metal.bandspp.in new file mode 100644 index 0000000..793ba6a --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-metal.bandspp.in @@ -0,0 +1,5 @@ +&bands + prefix = "GNR", + outdir='metal' + filband='GNR-metal-bands.dat' + / diff --git a/2_Graphene/8_nanoribbon/GNR-metal.pp.in b/2_Graphene/8_nanoribbon/GNR-metal.pp.in new file mode 100644 index 0000000..374a607 --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-metal.pp.in @@ -0,0 +1,17 @@ +&INPUTPP +prefix = "GNR", +outdir = "./metal", +plot_num = 7 +filplot = "psi2" +kpoint = 16 +kband(1) = 17 +kband(2) = 18 +lsign =.false. +/ +&PLOT +nfile = 1 +filepp(1) ="psi2" +iflag = 3 +output_format = 5 +fileout = "_GNR-metal.xsf" +/ diff --git a/2_Graphene/8_nanoribbon/GNR-metal.scf.in b/2_Graphene/8_nanoribbon/GNR-metal.scf.in new file mode 100644 index 0000000..56db12b --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-metal.scf.in @@ -0,0 +1,49 @@ +&CONTROL + calculation = 'relax' + restart_mode = 'from_scratch' + prefix = 'GNR' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './metal' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 0, + celldm(1) = 4.635, +! celldm(3) = 6, + nat = 10, + ntyp = 2, + ecutwfc = 20 , + nbnd = 25, + occupations = 'smearing' , + degauss = .003674930 , ! 0.05eV + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +&IONS +/ +CELL_PARAMETERS {alat} + 1.000000 0.000000 0.000000 + 0.000000 8.0 0.000000 + 0.000000 0.000000 6.000000 +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF + H 12.01100 H.pz-vbc.UPF +ATOMIC_POSITIONS {alat} +H 0.0000000000 2.1060549047 3.0000000000 0 1 0 +C 0.0000000000 2.5773502692 3.0000000000 0 0 0 +C 0.5000000000 2.8660254038 3.0000000000 0 0 0 +C 0.5000000000 3.4433756730 3.0000000000 0 0 0 +C 0.0000000000 3.7320508076 3.0000000000 0 0 0 +C 0.0000000000 4.3094010768 3.0000000000 0 0 0 +C 0.5000000000 4.5980762114 3.0000000000 0 0 0 +C 0.5000000000 5.1754264805 3.0000000000 0 0 0 +C 0.0000000000 5.4641016151 3.0000000000 0 0 0 +H 0.0000000000 5.9353966977 3.0000000000 0 1 0 +K_POINTS automatic + 30 1 1 0 0 0 diff --git a/2_Graphene/8_nanoribbon/GNR-spin-AFM.bandspp.in b/2_Graphene/8_nanoribbon/GNR-spin-AFM.bandspp.in new file mode 100644 index 0000000..60ee42b --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-spin-AFM.bandspp.in @@ -0,0 +1,5 @@ +&bands + prefix = "GNR", + outdir='spin-AFM' + filband='GNR-spin-AFM-bands.dat' + / diff --git a/2_Graphene/8_nanoribbon/GNR-spin-AFM.pp.in b/2_Graphene/8_nanoribbon/GNR-spin-AFM.pp.in new file mode 100644 index 0000000..00c1f17 --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-spin-AFM.pp.in @@ -0,0 +1,17 @@ +&INPUTPP +prefix = "GNR", +outdir = "./spin-AFM", +plot_num = 7 +filplot = "psi2" +kpoint = 16 +kband(1) = 17 +kband(2) = 18 +lsign =.false. +/ +&PLOT +nfile = 1 +filepp(1) ="psi2" +iflag = 3 +output_format = 5 +fileout = "_GNR-spin-AFM.xsf" +/ diff --git a/2_Graphene/8_nanoribbon/GNR-spin-AFM.scf.in b/2_Graphene/8_nanoribbon/GNR-spin-AFM.scf.in new file mode 100644 index 0000000..8b28404 --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-spin-AFM.scf.in @@ -0,0 +1,54 @@ +&CONTROL + calculation = 'relax' + restart_mode = 'from_scratch' + prefix = 'GNR' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './spin-AFM' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 0, + celldm(1) = 4.635, +! celldm(3) = 6, + nat = 10, + ntyp = 4, + ecutwfc = 20 , + nbnd = 20, + occupations = 'smearing' , + degauss = .003674930 , ! 0.05eV + smearing = 'm-v' , + nspin = 2 + starting_magnetization(1) = 0.5 + starting_magnetization(2) =-0.5 +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +&IONS +/ +CELL_PARAMETERS {alat} + 1.000000 0.000000 0.000000 + 0.000000 8.0 0.000000 + 0.000000 0.000000 6.000000 +ATOMIC_SPECIES + Cup 12.01100 C.pz-vbc.UPF + Cdn 12.01100 C.pz-vbc.UPF + C 12.01100 C.pz-vbc.UPF + H 1.0 H.pz-vbc.UPF +ATOMIC_POSITIONS {alat} +H 0.0000000000 2.1060549047 3.0000000000 0 1 0 +Cup 0.0000000000 2.5773502692 3.0000000000 0 0 0 +Cup 0.5000000000 2.8660254038 3.0000000000 0 0 0 +C 0.5000000000 3.4433756730 3.0000000000 0 0 0 +C 0.0000000000 3.7320508076 3.0000000000 0 0 0 +C 0.0000000000 4.3094010768 3.0000000000 0 0 0 +C 0.5000000000 4.5980762114 3.0000000000 0 0 0 +Cdn 0.5000000000 5.1754264805 3.0000000000 0 0 0 +Cdn 0.0000000000 5.4641016151 3.0000000000 0 0 0 +H 0.0000000000 5.9353966977 3.0000000000 0 1 0 +K_POINTS automatic + 30 1 1 0 0 0 diff --git a/2_Graphene/8_nanoribbon/GNR-spin.bandspp.in b/2_Graphene/8_nanoribbon/GNR-spin.bandspp.in new file mode 100644 index 0000000..594fa73 --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-spin.bandspp.in @@ -0,0 +1,5 @@ +&bands + prefix = "GNR", + outdir='spin' + filband='GNR-spin-AFM-bands.dat' + / diff --git a/2_Graphene/8_nanoribbon/GNR-spin.pp.in b/2_Graphene/8_nanoribbon/GNR-spin.pp.in new file mode 100644 index 0000000..df74134 --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-spin.pp.in @@ -0,0 +1,17 @@ +&INPUTPP +prefix = "GNR", +outdir = "./spin", +plot_num = 7 +filplot = "psi2" +kpoint = 16 +kband(1) = 17 +kband(2) = 18 +lsign =.false. +/ +&PLOT +nfile = 1 +filepp(1) ="psi2" +iflag = 3 +output_format = 5 +fileout = "_GNR-spin.xsf" +/ diff --git a/2_Graphene/8_nanoribbon/GNR-spin.scf.in b/2_Graphene/8_nanoribbon/GNR-spin.scf.in new file mode 100644 index 0000000..e52f32f --- /dev/null +++ b/2_Graphene/8_nanoribbon/GNR-spin.scf.in @@ -0,0 +1,51 @@ +&CONTROL + calculation = 'relax' + restart_mode = 'from_scratch' + prefix = 'GNR' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './spin' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 0, + celldm(1) = 4.635, +! celldm(3) = 6, + nat = 10, + ntyp = 2, + ecutwfc = 20 , + nbnd = 20, + occupations = 'smearing' , + degauss = .003674930 , ! 0.1eV + smearing = 'm-v' , + nspin = 2 + starting_magnetization(1) = 0.5 +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +&IONS +/ +CELL_PARAMETERS {alat} + 1.000000 0.000000 0.000000 + 0.000000 8.0 0.000000 + 0.000000 0.000000 6.000000 +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF + H 12.01100 H.pz-vbc.UPF +ATOMIC_POSITIONS {alat} +H 0.0000000000 2.1060549047 3.0000000000 0 1 0 +C 0.0000000000 2.5773502692 3.0000000000 0 0 0 +C 0.5000000000 2.8660254038 3.0000000000 0 0 0 +C 0.5000000000 3.4433756730 3.0000000000 0 0 0 +C 0.0000000000 3.7320508076 3.0000000000 0 0 0 +C 0.0000000000 4.3094010768 3.0000000000 0 0 0 +C 0.5000000000 4.5980762114 3.0000000000 0 0 0 +C 0.5000000000 5.1754264805 3.0000000000 0 0 0 +C 0.0000000000 5.4641016151 3.0000000000 0 0 0 +H 0.0000000000 5.9353966977 3.0000000000 0 1 0 +K_POINTS automatic + 30 1 1 0 0 0 diff --git a/2_Graphene/8_nanoribbon/README.md b/2_Graphene/8_nanoribbon/README.md new file mode 100644 index 0000000..91c9462 --- /dev/null +++ b/2_Graphene/8_nanoribbon/README.md @@ -0,0 +1,18 @@ +# Spin polarization in graphene nanoribbons. +In this tutorial we will use a quasi-1D strip or nanoribbon of graphene to show some spin-related properties. +To keep the calculations feasible, a small supercell is used. In principle, sufficient vacuum should surround the periodic ribbon in all directions perpendicular to the ribbon (x) axis. + + +## UNDER CONSTRUCTION +To keep things simple, we will plot the band structure using the eigenvalues from the SCF run. + + 1. Run the calculations for metal, spin, and spin-AFM. + + ``` + pw.x < GNR-metal.scf.in > GNR-metal.scf.out + bands.x < GNR-metal.bandspp.in > GNR-metal.bandspp.out + pp.x < GNR-metal.pp.in > GNR-metal.pp.out + gnuplot> plot "GNR-metal-bands.dat.gnu" w lp + ``` + ![Dependence of electrostatic potential on cell size](Ref/Vacuum.png?raw=true "Potential vs cell size") + diff --git a/2_Graphene/8_nanoribbon/Script/run_spin b/2_Graphene/8_nanoribbon/Script/run_spin new file mode 100755 index 0000000..860a376 --- /dev/null +++ b/2_Graphene/8_nanoribbon/Script/run_spin @@ -0,0 +1,87 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +source ./functions +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +PREFIX=graphene.scf +VAC=E_vs_vacuum-script.dat +echo "#celldm3 Efermi Evac WF (eV)" > $VAC + + +GNR-metal.scf.in + +for celldm3 in 0.5 1 2 3 4 5 6 7 8 9 10; do +IN=${PREFIX}_script_az${celldm3}.in +OUT=${PREFIX}_script_az${celldm3}.out +cat > $IN << EOF +&CONTROL + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'graphene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = $celldm3, + nat = 2, + ntyp = 1, + ecutwfc = 20 , + nbnd = 8, + occupations = 'smearing' , + degauss = 0.01 , + smearing = 'm-v' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.500000000 + C 0.333333333 0.666666667 0.500000000 +K_POINTS automatic + 9 9 1 0 0 0 +EOF + +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT + +COMMAND=" $RUN_COMMAND $BIN_DIR/pp.x" +echo -e "\t\t$COMMAND < pp.in > pp-script.out" +$COMMAND < pp.in > pp-script.out + +COMMAND=" $BIN_DIR/average.x" +echo -e "\t\t$COMMAND < average.in > average-script.out" +$COMMAND < average.in > average-script.out +mv avg.dat ${OUT}.avg + +#Now extract the Fermi level and vacuum level +efermi=`grep Fermi ${OUT} | awk '{print $5}'` +evac=`awk 'FNR==1 {print $2*27.2114/2}' ${OUT}.avg` +WF=`echo ${evac} - ${efermi} | bc -l` +echo -e "$celldm3 \t\t $efermi \t\t $evac \t\t $WF" +echo -e "$celldm3 \t\t $efermi \t\t $evac \t\t $WF" >> $VAC + + +echo -e "\n" +done + +exit + + + + + diff --git a/2_Graphene/0_opt/Grafene.bnd_10.nscf.in b/2_Graphene/9_OLD_DOS_opt_scripting/Grafene.bnd_10.nscf.in similarity index 100% rename from 2_Graphene/0_opt/Grafene.bnd_10.nscf.in rename to 2_Graphene/9_OLD_DOS_opt_scripting/Grafene.bnd_10.nscf.in diff --git a/2_Graphene/0_opt/Grafene.bnd_15.nscf.in b/2_Graphene/9_OLD_DOS_opt_scripting/Grafene.bnd_15.nscf.in similarity index 100% rename from 2_Graphene/0_opt/Grafene.bnd_15.nscf.in rename to 2_Graphene/9_OLD_DOS_opt_scripting/Grafene.bnd_15.nscf.in diff --git a/2_Graphene/0_opt/Grafene.bnd_5.nscf.in b/2_Graphene/9_OLD_DOS_opt_scripting/Grafene.bnd_5.nscf.in similarity index 100% rename from 2_Graphene/0_opt/Grafene.bnd_5.nscf.in rename to 2_Graphene/9_OLD_DOS_opt_scripting/Grafene.bnd_5.nscf.in diff --git a/2_Graphene/0_opt/Grafene.kpt_15.nscf.in b/2_Graphene/9_OLD_DOS_opt_scripting/Grafene.kpt_15.nscf.in similarity index 100% rename from 2_Graphene/0_opt/Grafene.kpt_15.nscf.in rename to 2_Graphene/9_OLD_DOS_opt_scripting/Grafene.kpt_15.nscf.in diff --git a/2_Graphene/0_opt/Grafene.kpt_21.nscf.in b/2_Graphene/9_OLD_DOS_opt_scripting/Grafene.kpt_21.nscf.in similarity index 100% rename from 2_Graphene/0_opt/Grafene.kpt_21.nscf.in rename to 2_Graphene/9_OLD_DOS_opt_scripting/Grafene.kpt_21.nscf.in diff --git a/2_Graphene/0_opt/Grafene.kpt_30.nscf.in b/2_Graphene/9_OLD_DOS_opt_scripting/Grafene.kpt_30.nscf.in similarity index 100% rename from 2_Graphene/0_opt/Grafene.kpt_30.nscf.in rename to 2_Graphene/9_OLD_DOS_opt_scripting/Grafene.kpt_30.nscf.in diff --git a/2_Graphene/0_opt/Grafene.pw2gw.in b/2_Graphene/9_OLD_DOS_opt_scripting/Grafene.pw2gw.in similarity index 100% rename from 2_Graphene/0_opt/Grafene.pw2gw.in rename to 2_Graphene/9_OLD_DOS_opt_scripting/Grafene.pw2gw.in diff --git a/2_Graphene/0_opt/Grafene.scf.in b/2_Graphene/9_OLD_DOS_opt_scripting/Grafene.scf.in similarity index 100% rename from 2_Graphene/0_opt/Grafene.scf.in rename to 2_Graphene/9_OLD_DOS_opt_scripting/Grafene.scf.in diff --git a/2_Graphene/0_opt/README.md b/2_Graphene/9_OLD_DOS_opt_scripting/README.md similarity index 97% rename from 2_Graphene/0_opt/README.md rename to 2_Graphene/9_OLD_DOS_opt_scripting/README.md index dfb42b8..006c04b 100644 --- a/2_Graphene/0_opt/README.md +++ b/2_Graphene/9_OLD_DOS_opt_scripting/README.md @@ -1,3 +1,5 @@ +Note: This tutorial has been superceded by those in the DOS_Opt folder, and has not been checked. + # Dielectric function The dielectric function is an example of integrated quantitie that depends on the wave function psi_n,k for all n and k. Obviously, for implementation on a computer, the problems needs to be discretized and limited to a range. diff --git a/2_Graphene/Reference/bnd_10_0.1_epsTOT.dat b/2_Graphene/9_OLD_DOS_opt_scripting/Reference/bnd_10_0.1_epsTOT.dat similarity index 100% rename from 2_Graphene/Reference/bnd_10_0.1_epsTOT.dat rename to 2_Graphene/9_OLD_DOS_opt_scripting/Reference/bnd_10_0.1_epsTOT.dat diff --git a/2_Graphene/Reference/bnd_15_0.1_epsTOT.dat b/2_Graphene/9_OLD_DOS_opt_scripting/Reference/bnd_15_0.1_epsTOT.dat similarity index 100% rename from 2_Graphene/Reference/bnd_15_0.1_epsTOT.dat rename to 2_Graphene/9_OLD_DOS_opt_scripting/Reference/bnd_15_0.1_epsTOT.dat diff --git a/2_Graphene/Reference/bnd_5_0.1_epsTOT.dat b/2_Graphene/9_OLD_DOS_opt_scripting/Reference/bnd_5_0.1_epsTOT.dat similarity index 100% rename from 2_Graphene/Reference/bnd_5_0.1_epsTOT.dat rename to 2_Graphene/9_OLD_DOS_opt_scripting/Reference/bnd_5_0.1_epsTOT.dat diff --git a/2_Graphene/Reference/eps_bnd_convergence.pdf b/2_Graphene/9_OLD_DOS_opt_scripting/Reference/eps_bnd_convergence.pdf similarity index 100% rename from 2_Graphene/Reference/eps_bnd_convergence.pdf rename to 2_Graphene/9_OLD_DOS_opt_scripting/Reference/eps_bnd_convergence.pdf diff --git a/2_Graphene/Reference/eps_kpt_convergence.pdf b/2_Graphene/9_OLD_DOS_opt_scripting/Reference/eps_kpt_convergence.pdf similarity index 100% rename from 2_Graphene/Reference/eps_kpt_convergence.pdf rename to 2_Graphene/9_OLD_DOS_opt_scripting/Reference/eps_kpt_convergence.pdf diff --git a/2_Graphene/Reference/kpt_15_0.1_epsTOT.dat b/2_Graphene/9_OLD_DOS_opt_scripting/Reference/kpt_15_0.1_epsTOT.dat similarity index 100% rename from 2_Graphene/Reference/kpt_15_0.1_epsTOT.dat rename to 2_Graphene/9_OLD_DOS_opt_scripting/Reference/kpt_15_0.1_epsTOT.dat diff --git a/2_Graphene/Reference/kpt_21_0.1_epsTOT.dat b/2_Graphene/9_OLD_DOS_opt_scripting/Reference/kpt_21_0.1_epsTOT.dat similarity index 100% rename from 2_Graphene/Reference/kpt_21_0.1_epsTOT.dat rename to 2_Graphene/9_OLD_DOS_opt_scripting/Reference/kpt_21_0.1_epsTOT.dat diff --git a/2_Graphene/Reference/kpt_30_0.1_epsTOT.dat b/2_Graphene/9_OLD_DOS_opt_scripting/Reference/kpt_30_0.1_epsTOT.dat similarity index 100% rename from 2_Graphene/Reference/kpt_30_0.1_epsTOT.dat rename to 2_Graphene/9_OLD_DOS_opt_scripting/Reference/kpt_30_0.1_epsTOT.dat diff --git a/2_Graphene/0_opt/eps_bnd.gnu b/2_Graphene/9_OLD_DOS_opt_scripting/eps_bnd.gnu similarity index 100% rename from 2_Graphene/0_opt/eps_bnd.gnu rename to 2_Graphene/9_OLD_DOS_opt_scripting/eps_bnd.gnu diff --git a/2_Graphene/0_opt/eps_kpt.gnu b/2_Graphene/9_OLD_DOS_opt_scripting/eps_kpt.gnu similarity index 100% rename from 2_Graphene/0_opt/eps_kpt.gnu rename to 2_Graphene/9_OLD_DOS_opt_scripting/eps_kpt.gnu diff --git a/2_Graphene/0_opt/functions b/2_Graphene/9_OLD_DOS_opt_scripting/functions similarity index 100% rename from 2_Graphene/0_opt/functions rename to 2_Graphene/9_OLD_DOS_opt_scripting/functions diff --git a/2_Graphene/0_opt/run_broad b/2_Graphene/9_OLD_DOS_opt_scripting/run_broad similarity index 100% rename from 2_Graphene/0_opt/run_broad rename to 2_Graphene/9_OLD_DOS_opt_scripting/run_broad diff --git a/2_Graphene/0_opt/run_opt b/2_Graphene/9_OLD_DOS_opt_scripting/run_opt similarity index 100% rename from 2_Graphene/0_opt/run_opt rename to 2_Graphene/9_OLD_DOS_opt_scripting/run_opt diff --git a/2_Graphene/0_opt/run_plot b/2_Graphene/9_OLD_DOS_opt_scripting/run_plot similarity index 100% rename from 2_Graphene/0_opt/run_plot rename to 2_Graphene/9_OLD_DOS_opt_scripting/run_plot diff --git a/2_Graphene/README.md b/2_Graphene/README.md index 266375c..8c96907 100644 --- a/2_Graphene/README.md +++ b/2_Graphene/README.md @@ -1,14 +1,25 @@ # Graphene (2_Graphene) -Example on how to run calculation for a metallic/semi-metallic system. -In the previous exercises the systems manifested a band-gap. -In the case of a metal/semi-metal, the bands cross the Fermi level which causes problem for the routines if we work with a step-like distribution (Fermi-Dirac at 0K). -A smearing(temperature) needs to be introduced using the input cards 'occupation='smearing', 'degauss=...[Ry]' and 'smearing=gaussian/...'. -Look at the input file description for all the possible types of smearing. -Another problem arise for quantities that are results of integration over the entire BZ. -As it is hinted in 'Docs/DOS+OPT.pdf' integrated properties for metals/semi-metals requires extremely dense k-point meshes to converge. - -## Purpose -1. Run calculation for a metallic/semimetallic system +In this tutorial we show how to perform calculations for (1) metallic/semi-metallic systems, a (2) low-dimensional (2D) system, and (3) a spin-polarized system. ## Running the exercise -1. Run the exercise from the folders following the numeric order + Enter each sub-directory in numerical order, and follow the detailed instructions in each README file. + - [0_cutoff](0_cutoff) + - View an input file for a supercell and visualize it using xcrysden. + - Determine the convergence with respect to the kinetic energy cutoff + - [1_ksmear](1_ksmear) + - Determine the convergence with respect to the k-point mesh and smearing + - [2_vacuum](2_vacuum) + - Test convergence with respect to the cell size/vacuum spacing. + - [3_alat](3_alat) + - Determine the theoretical lattice parameter + - [4_bands](4_bands) + - Compute the band structure + - [5_DOS](5_DOS) + - Compute the density of states. + - [6_projected_DOS](6_projected_DOS) + - Project the DOS onto atomic orbitals. + - [7_projected_bands](7_projected_bands) + - Analyse the band structure in terms of atomic orbitals + - [8_nanoribbon](8_nanoribbon) + - Investigate spin-polarization in a graphene nanoribbon (unfinished). + diff --git a/3_CO/0_cellsize/README.md b/3_CO/0_cellsize/README.md deleted file mode 100644 index 6548460..0000000 --- a/3_CO/0_cellsize/README.md +++ /dev/null @@ -1,20 +0,0 @@ -# Convergence over amount of vacuum -Similarly to exercise '1_BN' we are dealing with a system that is not periodic (in this case for all direction). -Hence we need to put vacuum around our molecule in all directions. The amount of vacuum is to be determined through a convergency test. -If we have enough vacuum for the molecules to be non-interacting, we expect quantity such as the bond lenght not to vary if we further increase the vacuum. -The same should apply for the binding energy calculated as the total energy of the isolated atoms minus the total energy of the molucule. -Another difference from exercise '1_BN' is the fact that there we assumed the hexagonal geometry without relaxing the position of the atoms. -There the bond-lenght would vary with the cell dimension. -In this exercise we only know that we have a carbon and an oxygen atom and a starting guess for the distance between the 2. -We could run several calculations for each possible distance and find the minimum by fitting the data with a Lennard-Jones potential, but in this case it is easier to let QE do the work for us, by moving the atoms position according to the forces acting on them ('relax' calculation) - -# Purpose - 1. Run a relax calculation - 2. Run a calculation for a 0D system - -## Running the exercise - 1. Use the provided script 'run_cellsize' to run several relax calculation for different cellsizes - ``` - ./run_cellsize - ``` - 2. The script will automatically collect the final coordinates of each calculation and write the in a two-column file vs the cellsize diff --git a/3_CO/0_cutoff/README.md b/3_CO/0_cutoff/README.md new file mode 100644 index 0000000..3f9d73e --- /dev/null +++ b/3_CO/0_cutoff/README.md @@ -0,0 +1,64 @@ +# Isolated systems: kinetic energy cutoff + +In this tutorial we consider an isolated system, the carbon monoxide (CO) molecule. + +# Outline + 1. Set up a calculation for a 0D system + 2. Converge the kinetic energy cutoff + +## Running the exercise + + 1. First look at the provided 'co.scf.in' file. + + Like in the graphene case, since we are using a code based on Bloch's theorem for periodic systems, we must adopt a supercell scheme in which the molecule is surrounded by vacuum in all three directions. + ``` + % cat co.scf.in + ibrav = 0, + [...] + CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 + [...] + ``` + This makes the calculation relatively heavy, as a large unit cell implies a smaller Brillouin zone, and a large number of reciprocal lattice vectors. + + For isolated systems, one can use e.g. `ibrav=1`, `CELL_PARAMETERS{alat}`, bohr units, etc. However it is more common (and easier) to use Angstroms and cartesian coordinates when dealing with chemical systems. + + From the graphene tutorial we learned a good rule-of-thumb is to separate periodic images by about 10A. We start with a cube of 8A side to make the cutoff convergence tests a little faster. + + On the positive size, only a single k-point is required to integrate quantities over the Brillouin zone. In fact, if we choose this point to be the Gamma point in this way: + ``` + K_POINTS {Gamma} + ``` + we switch on faster algorithms inside the code that reduce the memory load and CPU time - this is because the wavefunctions can be stored as real numbers and not as complex quantities. + + Note however that some (obscure) parts of the code or post-processing routines may not work with the Gamma-point sampling (the code will complain). + + We also make an initial guess for the C-O bond length. We could, for instance use Avogadro to make rough calculation, but here we can just use the experimental length of 1.13A - we will calculate the theoretical value after the cutoff has been established. + ``` + ATOMIC_POSITIONS {angstrom} + C 3.130 2.0 2.0 + O 2.000 2.0 2.0 + ``` + Have a look at the supercell geometry with XCrysDen, and check the images are not too close together. Note that we have not placed the molecule at the cell origin: this simply makes visualization easier. + + ``` + % xcrysden --pwi co.scf.in + ``` + When prompted, select "Do not reduce dimensionality" and add a few more cells with `Modify` -> `Number of units drawn` -> `2,2,2`. Check that the C-O bond length is 1.13A and that the *minimum* distance between a molecule and its image is 6.9A (i.e. 8-1.13). + + 2. Now that we have set up a 'reasonable' 0D geometry, we must perform the kinetic energy cutoff tests for our system. The cutoff will be determined by the 'hardest' pseudopotential used, it could be the C or the O. + + Carry out a series of SCF runs, modifying the value of `ecutwfc` each time, as done for bulk Si. Or better, use a script to scan progressively higher values of cut off: + + ``` + % ./Scripts/run_ecut + ``` + Let's plot, like we did for Si, the convergence with total energy and with respect to the HOMO-LUMO gap. + ![Etot vs cutoff](Ref/Etot_vs_Ecut.dat.png?raw=true "Etot vs Ecut") + ![gap vs cutoff](Ref/Gap_vs_Ecut.dat.png?raw=true "Gap vs Ecut") + + A cutoff of 70Ry seems well converged. In the rest of the tutorial we will use 60Ry to speed things up. + + diff --git a/3_CO/0_cutoff/Ref/Etot_vs_Ecut.dat b/3_CO/0_cutoff/Ref/Etot_vs_Ecut.dat new file mode 100644 index 0000000..2abc249 --- /dev/null +++ b/3_CO/0_cutoff/Ref/Etot_vs_Ecut.dat @@ -0,0 +1,17 @@ +# ecut(Ry) energy(Ry) +10 -38.90452128 +15 -40.35121003 +20 -41.23957629 +25 -41.91763698 +30 -42.47203843 +35 -42.79234819 +40 -42.99956390 +45 -43.11905162 +50 -43.18926772 +60 -43.25075298 +70 -43.26303562 +80 -43.26472137 +90 -43.26507090 +100 -43.26550873 +120 -43.26634093 +140 -43.26659954 diff --git a/3_CO/0_cutoff/Ref/Etot_vs_Ecut.dat.png b/3_CO/0_cutoff/Ref/Etot_vs_Ecut.dat.png new file mode 100644 index 0000000..963f80b Binary files /dev/null and b/3_CO/0_cutoff/Ref/Etot_vs_Ecut.dat.png differ diff --git a/3_CO/0_cutoff/Ref/Gap_vs_Ecut.dat b/3_CO/0_cutoff/Ref/Gap_vs_Ecut.dat new file mode 100644 index 0000000..072ad92 --- /dev/null +++ b/3_CO/0_cutoff/Ref/Gap_vs_Ecut.dat @@ -0,0 +1,17 @@ +# Ecut(Ry) HOMO LUMO Gap (eV) +10 -7.7956 0.3832 8.1788 +15 -7.7965 -0.2828 7.5137 +20 -7.9930 -0.8228 7.1702 +25 -8.2702 -1.1574 7.1128 +30 -8.4962 -1.4116 7.0846 +35 -8.6069 -1.5909 7.016 +40 -8.6727 -1.7209 6.9518 +45 -8.7034 -1.7911 6.9123 +50 -8.7214 -1.8273 6.8941 +60 -8.7378 -1.8532 6.8846 +70 -8.7417 -1.8578 6.8839 +80 -8.7420 -1.8584 6.8836 +90 -8.7419 -1.8588 6.8831 +100 -8.7419 -1.8591 6.8828 +120 -8.7423 -1.8596 6.8827 +140 -8.7423 -1.8597 6.8826 diff --git a/3_CO/0_cutoff/Ref/Gap_vs_Ecut.dat.png b/3_CO/0_cutoff/Ref/Gap_vs_Ecut.dat.png new file mode 100644 index 0000000..2f777c5 Binary files /dev/null and b/3_CO/0_cutoff/Ref/Gap_vs_Ecut.dat.png differ diff --git a/3_CO/0_cutoff/Script/run_ecut b/3_CO/0_cutoff/Script/run_ecut new file mode 100755 index 0000000..d9567b3 --- /dev/null +++ b/3_CO/0_cutoff/Script/run_ecut @@ -0,0 +1,70 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=Etot_vs_Ecut-script.dat +echo -e "# ecut(Ry) energy(Ry)" > $SAVE + +GAP=Gap_vs_Ecut-script.dat +echo -e "# Ecut(Ry)\tHOMO\tLUMO\tGap (eV)" > $GAP + + +for ecut in 10 15 20 25 30 35 40 45 50 60 70 80 90 100 120 140; do + +IN=co_script.scf.in +OUT=co_script.scf.out_ecut$ecut + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 6, + ecutwfc = $ecut +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.130 2.0 2.0 +O 2.000 2.0 2.0 +K_POINTS {Gamma} +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +echo -e "$ecut\t\t$ENERGY" >> $SAVE + +BANDS=`cat $OUT | grep highest | awk '{print $7,$8,$8-$7}'` +echo -e "$ecut\t\t$BANDS" >> $GAP + +done + +echo "Run completed at: " `date` + diff --git a/3_CO/0_cutoff/Script/run_plots b/3_CO/0_cutoff/Script/run_plots new file mode 100755 index 0000000..577df1b --- /dev/null +++ b/3_CO/0_cutoff/Script/run_plots @@ -0,0 +1,122 @@ +#!/usr/bin/env bash + +SAVE=Etot_vs_Ecut-script.dat +GAP=Gap_vs_Ecut-script.dat + +#Print a gnuplot script to plot the 2 column files +cat > plot-energy-script.gnu < plot-gap-script.gnu < co.scf.out + ``` + Use grep to extract the total energy, total force, and HOMO/LUMO levels from the output file. + ``` + % grep -e ! -e "Total force" -e "highest" co.scf.out + highest occupied, lowest unoccupied level (ev): -7.7979 -0.5526 + ! total energy = -43.26290842 Ry + Total force = 0.062036 Total SCF correction = 0.000336 + ``` + + 2. Calculate also the average electrostatic potential along the direction of the C-O axis (see the graphene tutorial for details). + ``` + % pp.x < co.pp.in > co.pp.out + % average.x < co.avg.in > co.avg.out + % mv avg.dat co.avg.dat_size5 + + 3. Repeat steps 1 and 2 for 10 and 15 A cell size. Prepare a table like so: + ``` + #Cell Etot Ftot Gap IP + 5 - - - - + 10 - - - - + 15 - - - - + ``` + in which you input the total energy, total force, HOMO-LUMO gap, and ionization potential (roughly equal to Evac-HOMO; Expt is 14.0eV). + + Plot also the electrostatic potential for the three cell sizes. + + Identify a minimum value for the cell size and intermolecular distance. + + 4. Alternatively, run the two scripts in the Scripts folder to scan a larger set of values. + + ``` + % ./run_cellsize + % ./run_plots + ``` + + ![bond vs size](Ref/Etot_vs_cell.dat.png?raw=true "potential vs cell size") + ![bond vs size](Ref/Force_vs_cell.dat.png?raw=true "potential vs cell size") + ![bond vs size](Ref/Gap_vs_cell.dat.png?raw=true "potential vs cell size") + ![bond vs size](Ref/Pot_vs_cell.dat.png?raw=true "potential vs cell size") + diff --git a/3_CO/1_cellsize/Ref/Etot_vs_cell-script.dat b/3_CO/1_cellsize/Ref/Etot_vs_cell-script.dat new file mode 100644 index 0000000..e508afb --- /dev/null +++ b/3_CO/1_cellsize/Ref/Etot_vs_cell-script.dat @@ -0,0 +1,10 @@ +# cell(A) energy(Ry) +3 -43.29859757 +4 -43.30230799 +5 -43.26290843 +6 -43.25304131 +7 -43.25000837 +8 -43.25075298 +10 -43.25022749 +12 -43.25044588 +15 -43.25042113 diff --git a/3_CO/1_cellsize/Ref/Etot_vs_cell.dat.png b/3_CO/1_cellsize/Ref/Etot_vs_cell.dat.png new file mode 100644 index 0000000..79b63b6 Binary files /dev/null and b/3_CO/1_cellsize/Ref/Etot_vs_cell.dat.png differ diff --git a/3_CO/1_cellsize/Ref/Force_vs_cell-script.dat b/3_CO/1_cellsize/Ref/Force_vs_cell-script.dat new file mode 100644 index 0000000..3edf822 --- /dev/null +++ b/3_CO/1_cellsize/Ref/Force_vs_cell-script.dat @@ -0,0 +1,10 @@ +# cell(A) force(Ry/au) +3 0.011437 +4 0.024988 +5 0.062033 +6 0.070873 +7 0.072442 +8 0.072805 +10 0.072479 +12 0.072436 +15 0.072386 diff --git a/3_CO/1_cellsize/Ref/Force_vs_cell.dat.png b/3_CO/1_cellsize/Ref/Force_vs_cell.dat.png new file mode 100644 index 0000000..54f97b1 Binary files /dev/null and b/3_CO/1_cellsize/Ref/Force_vs_cell.dat.png differ diff --git a/3_CO/1_cellsize/Ref/Gap_vs_cell-script.dat b/3_CO/1_cellsize/Ref/Gap_vs_cell-script.dat new file mode 100644 index 0000000..9c8a8d7 --- /dev/null +++ b/3_CO/1_cellsize/Ref/Gap_vs_cell-script.dat @@ -0,0 +1,10 @@ +# cell(A) HOMO LUMO Gap (eV) +3 -2.2160 7.9349 10.1509 +4 -6.9122 1.3485 8.2607 +5 -7.7978 -0.5526 7.2452 +6 -8.2633 -1.2860 6.9773 +7 -8.5544 -1.6489 6.9055 +8 -8.7378 -1.8532 6.8846 +10 -8.9291 -2.0535 6.8756 +12 -9.0154 -2.1410 6.8744 +15 -9.0734 -2.1992 6.8742 diff --git a/3_CO/1_cellsize/Ref/Gap_vs_cell.dat.png b/3_CO/1_cellsize/Ref/Gap_vs_cell.dat.png new file mode 100644 index 0000000..8959736 Binary files /dev/null and b/3_CO/1_cellsize/Ref/Gap_vs_cell.dat.png differ diff --git a/3_CO/1_cellsize/Ref/Pot_vs_cell.dat.png b/3_CO/1_cellsize/Ref/Pot_vs_cell.dat.png new file mode 100644 index 0000000..aa8c0da Binary files /dev/null and b/3_CO/1_cellsize/Ref/Pot_vs_cell.dat.png differ diff --git a/3_CO/1_cellsize/Scripts/run_cellsize b/3_CO/1_cellsize/Scripts/run_cellsize new file mode 100755 index 0000000..8236b7e --- /dev/null +++ b/3_CO/1_cellsize/Scripts/run_cellsize @@ -0,0 +1,123 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=Etot_vs_cell-script.dat +echo -e "# cell(A) energy(Ry)" > $SAVE + +SAVEFORCE=Force_vs_cell-script.dat +echo -e "# cell(A) force(Ry/au)" > $SAVEFORCE + +GAP=Gap_vs_cell-script.dat +echo -e "# cell(A)\tHOMO\tLUMO\tGap (eV)" > $GAP + +#for size in 5 10 15; do +for size in 3 4 5 6 7 8 10 12 15; do + +IN=co.scf-script.in +OUT=co.scf-script.out_size$size + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + verbosity = 'high' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 6, + ecutwfc = 60 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} + $size 0.0 0.0 + 0.0 $size 0.0 + 0.0 0.0 $size +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.130 2.0 2.0 +O 2.000 2.0 2.0 +K_POINTS {Gamma} +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +echo -e "$size\t\t$ENERGY" >> $SAVE + +BANDS=`cat $OUT | grep highest | awk '{print $7,$8,$8-$7}'` +echo -e "$size\t\t$BANDS" >> $GAP + +FORCE=`cat $OUT | grep 'Total force' | awk '{print $4}'` +echo -e "$size\t\t$FORCE" >> $SAVEFORCE + + + + +IN=co.pp-script.in +OUT=co.pp-script.out +cat > $IN << EOF +&INPUTPP + prefix = 'CO', + outdir = '$TMP_DIR', + filplot = 'CO-script.pot', + plot_num = 11 +/ + +&PLOT + iflag = 3, +output_format = 3, +/ +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pp.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +IN=co.avg-script.in +OUT=co.avg-script.out_size$size +cat > $IN << EOF +1 +CO-script.pot +1.D0 +1000 +1 +1.0 +/ +EOF + +echo -e "\tStart: " `date` +#COMMAND=" $RUN_COMMAND $BIN_DIR/average.x" +COMMAND=" $BIN_DIR/average.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +# Overwrite the useless output with the actual datafile. +mv avg.dat $OUT + +echo -e "\tEnd: " `date` + +done + diff --git a/3_CO/1_cellsize/Scripts/run_plots b/3_CO/1_cellsize/Scripts/run_plots new file mode 100755 index 0000000..3af56c2 --- /dev/null +++ b/3_CO/1_cellsize/Scripts/run_plots @@ -0,0 +1,185 @@ +#!/usr/bin/env bash + +SAVE=Etot_vs_cell-script.dat +SAVEFORCE=Force_vs_cell-script.dat +GAP=Gap_vs_cell-script.dat + +Econv=`tail -1 Etot_vs_cell-script.dat | awk '{print $2}'` + +#Print a gnuplot script to plot the 2 column files +cat > plot-energy-script.gnu < plot-force-script.gnu < plot-gap-script.gnu < plot-pot-script.gnu < - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - image/svg+xml - - - - - - - - #Spin CO(Ry) C(Ry) O(Ry) BE(eV)NoSpin -43.19658092 -10.69218108 -31.33968181 -15.8468Spin -43.19658089 -10.78904277 -31.45451539 -12.9665NoSym -43.19403226 -10.79187523 -31.46211324 -12.7899 - - NO SPINEn -23.5436 -8.7535 -8.7535 -8.7535 -0.4544 3.2012Occ 1.0000 0.6669 0.6667 0.6664 0.0000 0.0000SPIN, SYMMETRICUP -24.8489 -9.9930 -9.9928 -9.9928 -0.4984 3.1862 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000DN -21.4785 -6.8426 -6.8425 -6.8425 -0.3909 3.2176 1.0000 0.3335 0.3333 0.3332 0.0000 0.0000SPIN, NO SYMMETRYUP -24.9625 -10.7081 -10.7042 -8.8491 -0.4786 2.4045 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 DN -21.3784 -7.0128 -6.6152 -6.6139 -0.3699 2.4872 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 - - - - - - - - - - - - - - - - - - - - - - - 13 - _ - - - 23 - _ - - - 23 - _ - - - 23 - _ - - - 23 - _ - - - - - - - - - - - 13 - _ - - - 13 - _ - - - 13 - _ - - - - - - - - - - - - - - - - - - - diff --git a/3_CO/2_relax/README.md b/3_CO/2_relax/README.md new file mode 100644 index 0000000..c0b87c4 --- /dev/null +++ b/3_CO/2_relax/README.md @@ -0,0 +1,75 @@ +# Calculation of the CO bond length + +In this tutorial we will compute the C-O bond length in three ways: by searching for a minimum in the total energy, and then the total force, as a function of bond length; and by using a geometry optimization algorithm. + +## Running the exercise + 1. We start with the 'co.scf.in' file, which now contains the currect cutoff and cell parameters. Based on the expt. value for the bond length, 1.13A, let's scan a range of bond lengths +/-10%, i.e. from 1.0 to 1.3 A in steps of 0.05A, changing the x-coordinate of the C atom each time. + ``` + % vi co.scf.in + % pw.x < co.scf.in > co.scf.out_bond1.0 + ``` + Extract both the total energy and the total force each time, and make a table of data: bond, Energy, Force called, e.g. 'Etot_vs_bond.dat'. + ``` + % grep -e ! -e "Total force" co.scf.out + ! total energy = -43.26290842 Ry + Total force = 0.062036 Total SCF correction = 0.000336 + ``` + + You can save time (but learn nothing) by running the script, `Scripts/run_bond`. + + 2. Plot the total energy and force as a function of the bond length, and look for a minimum. Which quantity do you think will be more useful? + + Regarding the total energy, you can try to fit the data near the minimum to a parabola. In gnuplot, the process is quite simple. + ``` + gnuplot> f(x) = a*x**2 + b*x + c <-- Define the function + gnuplot> fit [1.05:1.25] f(x) 'Etot_vs_bond.dat' u 1:2 via a, b, c <-- Fit in range [] + [...] + Final set of parameters Asymptotic Standard Error + ======================= ========================== + a = 3.9868 +/- 0.3557 (8.921%) + b = -9.04387 +/- 0.8183 (9.048%) + c = -37.8638 +/- 0.4692 (1.239%) + ``` + If the fit is successful, the parameters a,b,c are reported. Sometimes it helps to set some rough values to specific parameters in advance. + + Now you can plot the data again, and compare with the fit + ``` + gnuplot> plot "Etot_vs_bond.dat" u 1:2 w lp,f(x) t "fit" + ``` + By inspection, or by running the script `Scripts/fit.gnu`, the minimum value of the fit can be found. + ``` + r0(parabolic) = 1.1342268874859 + e0(parabolic) = -42.9927279299405 + ``` + ![bond vs size](Ref/Etot_vs_bond_fit.png?raw=true "potential vs cell size") + + 3. Regarding the forces, a simple plot will identify quickly the minimum: + + ![bond vs size](Ref/Force_vs_bond.dat.png?raw=true "potential vs cell size") + + + 4. Now let's look at the provided 'co.relax.in' file. You will notice a number of changes with respect to the SCF calculation that indicate a structural relaxation run. The calculation type is 'relax'; a force threshold is indicated; a new namelist IONS is present; and the atomic positions are followed by three integers that indicate which atomic components are fixed (0) or free (1) to move. (If nothing is specified, the default is 1 1 1). + ``` + % cat co.relax.in + [...] + calculation = "relax", + forc_conv_thr = 1.0D-4 <- default is 1.0D-3 + &IONS + ion_dynamics = "bfgs" + / + ATOMIC_POSITIONS {angstrom} + C 3.800 2.0 2.0 1 0 0 <- force component multiplier + O 2.000 2.0 2.0 0 0 0 + [...] + % pw.x < co.relax.in > co.relax.out + ``` + With grep, you can check the change in the bond length as a function of the iteration step: + ``` + % grep -A1 ATOM co.relax.out + ``` + Best of call, you can view an animation of the geometry optimization with xcrysden. Note the option `--pwo` to mean "PWscf output file". + ``` + % xcrysden --pwo co.relax.out + ``` + + 6. Finally, compare the bond lengths found using the various methods. diff --git a/3_CO/2_relax/Ref/Etot_vs_bond_fit.png b/3_CO/2_relax/Ref/Etot_vs_bond_fit.png new file mode 100644 index 0000000..0c0b474 Binary files /dev/null and b/3_CO/2_relax/Ref/Etot_vs_bond_fit.png differ diff --git a/3_CO/2_relax/Ref/Force_vs_bond.dat.png b/3_CO/2_relax/Ref/Force_vs_bond.dat.png new file mode 100644 index 0000000..308ce97 Binary files /dev/null and b/3_CO/2_relax/Ref/Force_vs_bond.dat.png differ diff --git a/3_CO/2_relax/Scripts/fit.gnu b/3_CO/2_relax/Scripts/fit.gnu new file mode 100644 index 0000000..7cd9042 --- /dev/null +++ b/3_CO/2_relax/Scripts/fit.gnu @@ -0,0 +1,26 @@ +#!/usr/bin/gnuplot + +SAVE="Etot_vs_bond-script.dat" + +set term x11 enhanced +set out + +set xlabel 'Bond length (A)' +set ylabel 'E_{tot} (Ry)' +set xrange [1.0:1.3] + +# Fit with a parabola: +f(x) = a*x**2 + b*x + c +fit [1.05:1.25] f(x) SAVE u 1:2 via a, b, c +plot SAVE u 1:2 t "Calculated values" w lp pt 7 lc "black",f(x) t "Parabolic fit" lc "red" + +# Extract the minimum bond length and energy +r0=-b/(2*a) +e0=c-b*b/(4*a) + +print "r0(parabolic) = ", r0 +print "e0(parabolic) = ", e0 + +set term pngcairo enhanced size 600,400 +set out "Etot_vs_bond_fit.png" +plot SAVE u 1:2 t "Calculated values" w lp pt 7 lc "black",f(x) t "Parabolic fit" lc "red" diff --git a/3_CO/2_relax/Scripts/run_bond b/3_CO/2_relax/Scripts/run_bond new file mode 100755 index 0000000..a705e2a --- /dev/null +++ b/3_CO/2_relax/Scripts/run_bond @@ -0,0 +1,85 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=Etot_vs_bond-script.dat +echo -e "# bond(A) energy(Ry)" > $SAVE + +SAVEFORCE=Force_vs_bond-script.dat +echo -e "# bond(A) force(Ry/au)" > $SAVEFORCE + +# Expt: 1.13 +for bond in 1.0 1.04 1.08 1.1 1.12 1.15 1.2 1.25 1.3; do + +Cx=`echo "$bond + 2.0" | bc -l` +echo "Running bond = $bond and C(x) = $Cx" + +IN=CO_script.scf.in +OUT=CO_script.scf.out_bond$bond + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + etot_conv_thr = 1.0D-4 + forc_conv_thr = 1.0D-3 + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 6, + ecutwfc = 40 +! occupations ='smearing', +! degauss =0.001, +! nspin = 2 +! starting_magnetization(1)=0.1 +/ +&ELECTRONS + electron_maxstep=200 + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +&IONS + ion_dynamics = "bfgs" +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C $Cx 2.0 2.0 +O 2.000 2.0 2.0 +K_POINTS {Gamma} +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +echo -e "$bond\t\t$ENERGY" >> $SAVE + +FORCE=`cat $OUT | grep 'Total force' | awk '{print $4}'` +echo -e "$bond\t\t$FORCE" >> $SAVEFORCE + +done + +echo "Run completed at: " `date` +#echo "Now launch the run_plots script." diff --git a/3_CO/2_relax/Scripts/run_plots b/3_CO/2_relax/Scripts/run_plots new file mode 100755 index 0000000..7bd139a --- /dev/null +++ b/3_CO/2_relax/Scripts/run_plots @@ -0,0 +1,31 @@ +#!/usr/bin/env bash + +SAVEFORCE=Force_vs_bond-script.dat + +cat > plot-force-script.gnu < co.relax.out ``` - 2. Use xcrysden to visualize the charge in the same way of exercise '0.3' + Look in the output file for the number of electrons and work out which band indices corresponds to the HOMO and LUMO. Check your answer by inspecting the eigenvalues and occupations. + 2. Use `pp.x` to plot the charge density for the HOMO. Actually, because there is only the Gamma point, you can ask to plot also the phase via `lsign =.true.` View the result in 3D with Xcrysden, choosing a suitable isovalue. ``` - xcrysden --xsf FILE_NAME + % pp.x < co.pp.in > co.pp.out + % xcrysden --xsf psi2_size12_ib5.xsf ``` + 3. Repeat for the LUMO at 12 bohr, and then for both HOMO and LUMO at 5 bohr. Save an image in each case. + ![HOMO and LUMO](Ref/psi2_all.png?raw=true "HOMO-LUMO vs cell size") + + 4. ADVANCED: Run the script 'Script/run_pp' do steps 1-3, and view the output files with Xcrysden. + diff --git a/3_CO/3_HomoLumo/Ref/psi2_all.png b/3_CO/3_HomoLumo/Ref/psi2_all.png new file mode 100644 index 0000000..c8bd98f Binary files /dev/null and b/3_CO/3_HomoLumo/Ref/psi2_all.png differ diff --git a/3_CO/3_HomoLumo/run_pp b/3_CO/3_HomoLumo/Scripts/run_pp similarity index 100% rename from 3_CO/3_HomoLumo/run_pp rename to 3_CO/3_HomoLumo/Scripts/run_pp diff --git a/3_CO/3_HomoLumo/co.pp.in b/3_CO/3_HomoLumo/co.pp.in new file mode 100644 index 0000000..ec256da --- /dev/null +++ b/3_CO/3_HomoLumo/co.pp.in @@ -0,0 +1,16 @@ +&INPUTPP +prefix = "CO", +outdir = "./tmp", +plot_num = 7 +filplot = "psi2.plot" +kpoint = 1 +kband = 5 +lsign =.true. +/ +&PLOT +nfile = 1 +filepp(1) ="psi2.plot" +iflag = 3 +output_format = 5 +fileout = "psi2_size12_ib5.xsf" +/ diff --git a/3_CO/3_HomoLumo/co.relax.in b/3_CO/3_HomoLumo/co.relax.in new file mode 100644 index 0000000..17739e7 --- /dev/null +++ b/3_CO/3_HomoLumo/co.relax.in @@ -0,0 +1,34 @@ +&CONTROL + calculation = "relax", + prefix = "CO", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + etot_conv_thr = 1.0D-4 + forc_conv_thr = 1.0D-3 + wf_collect=.true. +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 6, + ecutwfc = 35 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +&IONS + ion_dynamics = "bfgs" +/ +CELL_PARAMETERS {bohr} +12 0.0 0.0 + 0.0 12 0.0 + 0.0 0.0 12 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {bohr} +C 8.256 6.0 6.0 +O 6.000 6.0 6.0 0 0 0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/C/c.scf-smearing.in b/3_CO/3_binding/C/c.scf-smearing.in new file mode 100755 index 0000000..e351777 --- /dev/null +++ b/3_CO/3_binding/C/c.scf-smearing.in @@ -0,0 +1,30 @@ +&CONTROL + calculation = "scf", + prefix = "C", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 + nspin=1 + occupations='smearing' + degauss = 0.001 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.119 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/C/c.scf-spin-smearing.in b/3_CO/3_binding/C/c.scf-spin-smearing.in new file mode 100755 index 0000000..9548356 --- /dev/null +++ b/3_CO/3_binding/C/c.scf-spin-smearing.in @@ -0,0 +1,31 @@ +&CONTROL + calculation = "scf", + prefix = "C", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 + nspin=2 + occupations='smearing' + degauss = 0.001 + starting_magnetization=0.1 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.119 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/C/c.scf-spin-triplet.in b/3_CO/3_binding/C/c.scf-spin-triplet.in new file mode 100755 index 0000000..9d314d7 --- /dev/null +++ b/3_CO/3_binding/C/c.scf-spin-triplet.in @@ -0,0 +1,29 @@ +&CONTROL + calculation = "scf", + prefix = "C", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 + nspin=2 + tot_magnetization=2 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.119 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/C/c.scf.in b/3_CO/3_binding/C/c.scf.in new file mode 100755 index 0000000..514e125 --- /dev/null +++ b/3_CO/3_binding/C/c.scf.in @@ -0,0 +1,27 @@ +&CONTROL + calculation = "scf", + prefix = "C", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.119 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/CO/co.scf-smearing.in b/3_CO/3_binding/CO/co.scf-smearing.in new file mode 100755 index 0000000..7615ff1 --- /dev/null +++ b/3_CO/3_binding/CO/co.scf-smearing.in @@ -0,0 +1,33 @@ +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 6, + ecutwfc = 60 + occupations = 'smearing' + degauss = 0.001 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.119 2.0 2.0 +O 2.000 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/CO/co.scf-spin-singlet.in b/3_CO/3_binding/CO/co.scf-spin-singlet.in new file mode 100755 index 0000000..8e47aca --- /dev/null +++ b/3_CO/3_binding/CO/co.scf-spin-singlet.in @@ -0,0 +1,33 @@ +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 12, + nspin=2 + tot_magnetization=0 + ecutwfc = 60 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.119 2.0 2.0 +O 2.000 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/CO/co.scf-spin-smearing.in b/3_CO/3_binding/CO/co.scf-spin-smearing.in new file mode 100755 index 0000000..ef76150 --- /dev/null +++ b/3_CO/3_binding/CO/co.scf-spin-smearing.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 6, + ecutwfc = 60 + nspin = 2 + occupations = 'smearing' + degauss = 0.001 + starting_magnetization = 0.1 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.119 2.0 2.0 +O 2.000 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/CO/co.scf.in b/3_CO/3_binding/CO/co.scf.in new file mode 100755 index 0000000..07f8688 --- /dev/null +++ b/3_CO/3_binding/CO/co.scf.in @@ -0,0 +1,31 @@ +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' + tstress = .true. + tprnfor = .true. +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 6, + ecutwfc = 60 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C 3.119 2.0 2.0 +O 2.000 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/O/o.scf-smearing.in b/3_CO/3_binding/O/o.scf-smearing.in new file mode 100755 index 0000000..26af6bb --- /dev/null +++ b/3_CO/3_binding/O/o.scf-smearing.in @@ -0,0 +1,29 @@ +&CONTROL + calculation = "scf", + prefix = "O", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 + occupations = 'smearing' + degauss = 0.001 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +O 2.000 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/O/o.scf-spin-smearing.in b/3_CO/3_binding/O/o.scf-spin-smearing.in new file mode 100755 index 0000000..f65cd18 --- /dev/null +++ b/3_CO/3_binding/O/o.scf-spin-smearing.in @@ -0,0 +1,31 @@ +&CONTROL + calculation = "scf", + prefix = "O", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 + nspin=2 + occupations = 'smearing' + degauss = 0.001 + starting_magnetization = 0.1 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +O 2.000 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/O/o.scf-spin-triplet-occ.in b/3_CO/3_binding/O/o.scf-spin-triplet-occ.in new file mode 100755 index 0000000..5cd772d --- /dev/null +++ b/3_CO/3_binding/O/o.scf-spin-triplet-occ.in @@ -0,0 +1,32 @@ +&CONTROL + calculation = "scf", + prefix = "O", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 + nspin=2 + occupations = 'from_input' +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +O 2.000 2.0 2.0 +K_POINTS {Gamma} +OCCUPATIONS +1.0 1.0 1.0 1.0 0.0 0.0 +1.0 1.0 0.0 0.0 0.0 0.0 diff --git a/3_CO/3_binding/O/o.scf-spin-triplet.in b/3_CO/3_binding/O/o.scf-spin-triplet.in new file mode 100755 index 0000000..b403869 --- /dev/null +++ b/3_CO/3_binding/O/o.scf-spin-triplet.in @@ -0,0 +1,30 @@ +&CONTROL + calculation = "scf", + prefix = "O", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 + nspin=2 + occupations = 'fixed' + tot_magnetization = 2 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +O 2.000 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/O/o.scf.in b/3_CO/3_binding/O/o.scf.in new file mode 100755 index 0000000..2a2c453 --- /dev/null +++ b/3_CO/3_binding/O/o.scf.in @@ -0,0 +1,27 @@ +&CONTROL + calculation = "scf", + prefix = "O", + pseudo_dir = "../../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = 60 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} +10.0 0.0 0.0 + 0.0 10.0 0.0 + 0.0 0.0 10.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +O 2.000 2.0 2.0 +K_POINTS {Gamma} diff --git a/3_CO/3_binding/README.md b/3_CO/3_binding/README.md new file mode 100644 index 0000000..1952380 --- /dev/null +++ b/3_CO/3_binding/README.md @@ -0,0 +1,255 @@ +# Binding energy + +The binding energy is the energy required to completely separate a molecule into its individual, isolated atoms in their ground states. It quantifies how strongly the atoms are bound together within the molecule. + + + +It can be accurately computed by calculating the total energy of the isolated atoms with respect to the total energy of the molecule. For CO, the experimental value is 11.108 (see Ref/binding.dat). + +Atoms present a new problem - both oxygen and carbon are paramagnetic, and according to Hund's rule their electrons prefer to occupy states with parallel spin instead of filling up states with antiparallel configuration: + +![Hunds rule](Ref/hunds_rule.png?raw=true "Hunds rule") + +DFT calculations of a single atom in a large box is a somewhat pathological problem, and quite often one is faced by the dreaded: + ``` + convergence NOT achieved after 100 iterations: stopping + ``` +Below we outline some strategies for handling paramagnetic spin. + +In principle we could also continue our bond-length study until the atoms are far apart: this will give a valid estimate but will not be accurate, as DFT will struggle to properly handle the (different?) spin states of the separated atoms. See ../Lennard_Jones for an attempt. + + +# Purpose + 1. Calculate the binding energy of a molecule + 2. Run a spin polarized calculation for a paramagnetic system + +# Running the exercise + 1. SCF input files for CO, O and C are provided in the respective directories. Notice that in each case the cells, cutoff, etc are identical. Let's start with a calculation for the CO molecule, using the parameters we found in the previous tutorials. + ``` + % cd CO + % pw.x < co.scf.in > co.scf.out + ``` +## Using smearing + + 2. Let's try next the C atom. Start with a basic input file, in which we have simply removed the oxygen from co.scf.in: + ``` + % cd ../C + % pw.x < c.scf.in [without output redirection] + ``` + As you can see, the calculation runs to 100 SCF iterations without converging. + + The easiest way to handle the convergence issue is to add a tiny amount of smearing, since the problem is related to the occupations: the code is trying to localize the 2p2 electron pair in one of the three 2p orbitals. + ``` + % cat c.scf-smearing.in + [...] + occupations='smearing' + degauss = 0.001 + [...] + % pw.x < c.scf-smearing.in > c.scf-smearing.out + ``` + Smearing allows the 2 electrons to distribute equally among these orbitals: + + ``` + k = 0.0000 0.0000 0.0000 ( 26462 PWs) bands (ev): + + -13.5140 -5.2916 -5.2916 -5.2916 -0.3319 1.2656 + + occupation numbers + 1.0000 0.3334 0.3334 0.3333 0.0000 0.0000 + + the Fermi energy is -5.2957 ev + ``` + + + Clearly this is not consistent with the desired occupations, but at least we have a converged calculation and a total energy. Repeat this also for the oxygen atom and extract the total energies of the three systems. + ``` + % cd ../O + % pw.x < o.scf-smearing.in > o.scf-smearing.out + % cd ../CO + % pw.x < co.scf-smearing.in > co.scf-smearing.out + % cd ../ + % grep ! */*scf-smearing.out + C/c.scf-smearing.out:! total energy = -10.69587460 Ry + CO/co.scf-smearing.out:! total energy = -43.25079371 Ry + O/o.scf-smearing.out:! total energy = -31.39213466 Ry + ``` + Thus we have a first estimate for the binding energy, 15.82 eV. + +## Using nspin=2 and smearing + + 3. If we *don't* know the spin multiplicity (or don't care), we can activate the spin polarization with `nspin=2` and help the convergence, as above, with a small smearing. Since we allow spin polarization, we have to define some starting magnetization (otherwise the code will complain). + + ``` + % cat c.scf-spin-smearing.in + [...] + nspin = 2 + occupations='smearing' + degauss = 0.001 + starting_magnetization=0.1 + ``` + Let's run the 'spin-smearing' input files for the carbon and oxygen atoms. Look at the output file to see the changes. For carbon: + + + ``` + % pw.x < c.scf-spin-smearing.in > c.scf-spin-smearing.out + % cat c.scf-spin-smearing.out + [...] + ------ SPIN UP ------------ + k = 0.0000 0.0000 0.0000 ( 26462 PWs) bands (ev): + -14.3912 -6.1163 -6.1163 -6.1162 -0.3217 1.2981 + + occupation numbers + 1.0000 0.6697 0.6667 0.6637 0.0000 0.0000 + + ------ SPIN DOWN ---------- + k = 0.0000 0.0000 0.0000 ( 26462 PWs) bands (ev): + -11.5436 -3.5017 -3.4989 -3.4949 -0.2051 1.3284 + + occupation numbers + 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + the Fermi energy is -6.1121 ev + ! total energy = -10.79193341 Ry + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.00 Bohr mag/cell + ``` + + + On the positive note, the system results to be paramagnetic, with the 2p2 electrons all in a spin-up state. The magnetization (difference in number of spin up and spin down electrons) is 2 Bohr magnetons, corresponding a total spin angular quantum number of S=1. + + The total energy is also considerably lower than for the first 'smearing' attempt. + + However, the two electrons are again smeared out across the three 2p orbitals. + + Repeating for C, O and (for completeness) CO, we obtain again a value for the binding energy. + + ``` + % cd ../O + % pw.x < o.scf-spin-smearing.in > o.scf-spin-smearing.out + % cd ../CO + % pw.x < co.scf-spin-smearing.in > co.scf-spin-smearing.out + % cd ../ + % grep ! */*scf-spin-smearing.out + C/c.scf-spin-smearing.out:! total energy = -10.79193341 Ry + CO/co.scf-spin-smearing.out:! total energy = -43.25079381 Ry + O/o.scf-spin-smearing.out:! total energy = -31.50775784 Ry + ``` + we obtain a better value for the binding energy of 12.940 eV. + +## Using nspin=2 and fixed multiplicity + + 4. As we actually know the desired multiplicity for both C and O atoms is a triplet state, we can contrain the final (total) magnetization which allows us to switch off the smearing (`occupations='fixed'`, which is anyway the default). + ``` + % cd C + % cat c.scf-spin-triplet.in + [...] + nspin=2 + tot_magnetization=2 + occupations='fixed' + [...] + ``` + Let's run the 'spin-triplet' input files for the carbon atom. Look at the output file to see the changes. For carbon: + ``` + % pw.x < c.scf-spin-triplet.in > c.scf-spin-triplet.out + % cat c.scf-spin-triplet.out + + ------ SPIN UP ------------ + + k = 0.0000 0.0000 0.0000 ( 26462 PWs) bands (ev): + -14.2724 -6.0604 -6.0600 -5.8822 -0.3079 1.3025 + + occupation numbers + 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 + + ------ SPIN DOWN ---------- + + k = 0.0000 0.0000 0.0000 ( 26462 PWs) bands (ev): + -11.5582 -4.2697 -3.1185 -3.1179 -0.1974 1.3303 + + occupation numbers + 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): -6.0600 -5.8822 + + ! total energy = -10.79395348 Ry + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.00 Bohr mag/cell + ``` + + + As you can see, we finally obtain the correct orbital occupancy! The total energy is again lower, but only slightly lower than for 'spin-smearing' technique. + + Repeat the calculation for oxygen and the CO molecule. In the latter case the multiplicity is singlet. + ``` + % pw.x < o.scf-spin-triplet.in > o.scf-spin-triplet.out + % pw.x < co.scf-spin-singlet.in > co.scf-spin-singlet.out + + % grep ! */*let* + C/c.scf-spin-triplet.out:! total energy = -10.79395348 Ry + O/o.scf-spin-triplet.out:! total energy = -31.51731831 Ry + CO/co.scf-spin-singlet.out:! total energy = -43.25079385 Ry + ``` + We thus obtain a best theoretical value for the binding energy, of 12.783 eV. It is still higher than the experimental value of 11.108, which is due to our use of an LDA XC functional. + +## Notes on atoms + + 5. Instead of using the default `occupations='fixed'`, if a single k-point is used, you can set the occupations (and thus the multiplicity) of each level (band) explicitly with `occupations='from_input'` and the OCCUPATIONS card: + ``` + % cat o.scf-spin-triplet-occ.in + [...] + nbnd = 6, + nspin = 2, + occupations = 'from_input' + [...] + OCCUPATIONS + 1.0 1.0 1.0 1.0 0.0 0.0 + 1.0 1.0 0.0 0.0 0.0 0.0 + ``` + See also the `one_atom_occupations` input variable. + + 6. In the above exercises we ran the CO molecule with the same spin settings as the atoms. Since we are commputing a difference in energies, it is good practice to treat each system in exactly the same way, in case there are small errors or extra energetic contributions (e.g. from the smearing). However, the total energy for CO is almost identical for each run, since we have a large gap and a tiny smearing. + ``` + CO/co.scf.out: ! total energy = -43.25079371 Ry + CO/co.scf-smearing.out: ! total energy = -43.25079371 Ry + CO/co.scf-spin-smearing.out:! total energy = -43.25079381 Ry + CO/co.scf-spin-singlet.out: ! total energy = -43.25079385 Ry + ``` + + 7. In some cases, the above tricks to find the correct multiplicity may fail, or the SCF loop may not converge. For instance, try modifying the 'spin-smearing' inputs for C and O in the following way: + ``` + starting_magnetization=1.0 + ``` + For carbon, we obtain: + ``` + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 + 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + total magnetization = 4.00 Bohr mag/cell + ``` + and for oxygen: + ``` + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 + 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + total magnetization = 2.00 Bohr mag/cell + ``` + In other words, we obtain the correct multiplicity with 'spin-smearing' for O, but garbage for C. + + Note that with 'starting_magnetization' you are applying a spin to ALL atomic levels (s+p), not just the one you want! + + Another trick that might work with smearing, if the spins are not ordering the way you want, is to break all symmetries in the input file. For instance: + ``` + nosym=.true. + CELL_PARAMETERS {angstrom} + 10.0 0.0 0.0 + 0.0 11.0 0.0 + 0.0 0.0 12.0 + ``` + can help the code break the px/py/pz degeneracy. + + 8. Now that you appreciate the problems with treating isolated atoms, reconsider how you might compute the binding energy in a large cell by separating the C and O atoms. What kind of spin treatment would you use that will work for molecular CO and for the separated C and O atoms? + +## Advanced + + - Test the dependence in binding energy with the kinetic energy cutoff. + - Try a different XC functional, such as PBE. Does it over- or under-estimate the BE? diff --git a/3_CO/3_binding/Ref/BE_eqn.png b/3_CO/3_binding/Ref/BE_eqn.png new file mode 100644 index 0000000..7a2aafd Binary files /dev/null and b/3_CO/3_binding/Ref/BE_eqn.png differ diff --git a/3_CO/2_binding/Ref/binding.dat b/3_CO/3_binding/Ref/binding.dat similarity index 100% rename from 3_CO/2_binding/Ref/binding.dat rename to 3_CO/3_binding/Ref/binding.dat diff --git a/3_CO/2_binding/Ref/hunds_rule.png b/3_CO/3_binding/Ref/hunds_rule.png similarity index 100% rename from 3_CO/2_binding/Ref/hunds_rule.png rename to 3_CO/3_binding/Ref/hunds_rule.png diff --git a/3_CO/3_binding/Ref/occ_nospin.png b/3_CO/3_binding/Ref/occ_nospin.png new file mode 100644 index 0000000..11ae5d6 Binary files /dev/null and b/3_CO/3_binding/Ref/occ_nospin.png differ diff --git a/3_CO/3_binding/Ref/occ_smear.png b/3_CO/3_binding/Ref/occ_smear.png new file mode 100644 index 0000000..a3e33a7 Binary files /dev/null and b/3_CO/3_binding/Ref/occ_smear.png differ diff --git a/3_CO/3_binding/Ref/occ_triplet.png b/3_CO/3_binding/Ref/occ_triplet.png new file mode 100644 index 0000000..1d46d24 Binary files /dev/null and b/3_CO/3_binding/Ref/occ_triplet.png differ diff --git a/3_CO/4_LennardJones/DoFit.gnu b/3_CO/4_LennardJones/DoFit.gnu index 7896778..f138105 100644 --- a/3_CO/4_LennardJones/DoFit.gnu +++ b/3_CO/4_LennardJones/DoFit.gnu @@ -4,8 +4,8 @@ NAME="e_vs_bondl.dat" -set term pdfcairo enhanced -set out "fit.pdf" +#set term pdfcairo enhanced +#set out "fit.pdf" set xlabel 'Bond Lenght (Bohr)' set ylabel 'E_{tot} (Ry)' diff --git a/3_CO/4_dissociation/README.md b/3_CO/4_dissociation/README.md new file mode 100644 index 0000000..96b02c0 --- /dev/null +++ b/3_CO/4_dissociation/README.md @@ -0,0 +1,74 @@ +# CO dissociation potential + +Now that we know better how to treat isolated atoms in DFT, we can extend our previous study of the dissociation potential and binding energy of the CO molecule by moving the atoms even further apart. + +The dissociation curve can be described by an intermolecular pair potential. The most well known of these is the Lennard-Jones potential, which describes in a simple yet effective way the distance-dependent relation between two weakly interacting neutral entities. It is defined by a power law expression with exponents 12 (for the repulsive component) and 6 (for the attractive component). + + + +The Lennard-Jones potential could be used to describe non-bonded interactions between CO molecules, or CO adsorption on a surface, or the long-range repulsion/attraction between atoms after the bond is broken. + +Here however we have strong covalent bond within the CO molecule. Thus it is better to model the dissociation potential with e.g. the Morse potential [1]. Like LJ, the Morse potential is anharmonic, thus can describe bond stretching and dissociation, and features an exponential form which better models how the electron cloud (and bond strength) decays with distance. + + + +## Purpose + 1. Calculate the potential curve between 2 atoms forming a chemical bond + 2. Model the bond dissociation with an appropriate semi-empirical formula. + +## Running the exercise + 1. For this kind of systematic study, it makes much more sense to use a scripting tool. Nonetheless one must first decide how to treat in DFT both the bonded molecule (singlet) as well as the separated atoms (triplets). From the 3_binding tutorial, we learned that using spin+smearing allows a good approximation of the total energy for both kinds of system, even though not totally accurate. Thus, in our input file we use: + ``` + % cat co.scf.in + [...] + nspin = 2 + occupations ='smearing', + degauss =0.001, + starting_magnetization(1)=0.1 + [...] + CELL_PARAMETERS {angstrom} + 13.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 + ``` + For efficiency, we use a slightly smaller vacuum separation than our suggested 10A, but you can change this if you have the resources. + + First verify that the calculation will converge with this input file parameters at selected C-O distances of 1A, 2.5A, and 4 A, and inspect the occupations and total/absolute magnetization in each case. + + 2. Now run the run_lj script to loop over a range of bond lengths, saving the bond length and magnetization each time. + ``` + ./Scripts/run_lj + ``` + Plot the created 'Etot_vs_bond.dat' datafile. Compare the dissociation energy with that computed in the 2_binding tutorial. + + Plot also the 'Mag_vs_bond.dat' file. Note there is a kind of transition between 2 and 3 A, where the system moves from singlet (CO molecule) to two triplets (separated fragments). However, LDA suffers from a gross delocalization error at large bond distances, so treat these results with skepticism! See Ref [2]. + + ![dissociation](Ref/plot_mag.png?raw=true "dissociation") + + 4. Next, we run a gnuplot script to fit to the Morse and Lennard-Jones potentials. Here in fact we will use a modified L-J potential of the form: + + + + + See the 2_binding tutorial for how to fit functions to data in gnuplot; you may inspect Scripts/run_plots for details. + ``` + ./Scripts/run_plots + gnuplot> load "plot-script.gnu" + gnuplot> load "plot-script-mag.gnu" + ``` + + ![dissociation](Ref/plot_morse.png?raw=true "dissociation") + + It is clear that the LJ-like potential fails badly to simulate the CO dissociation, as expected. Instead, a satisfactory fit is found for the Morse potential. + + Instead of this modified LJ "6-12"-potential, you may try a similar function where the exponents are allowed to change from from (12,6) to (2n,n). See 4_LennardJones. + +## Advanced + + 4. The above analysis was carried out with LDA (O.pw-mt_fhi.UPF pseudopotential). LDA is well know to overbind and to show poor long range behaviour. Repeat the simulation with a GGA pseudopotential like PBE, which should improve the binding energy somewhat. + + 5. Extract fitting parameters and import them into a molecular dynamics code...or better, use Avogadro to run a simple MD simulation of C-O binding. Compare the bond distance with that found in DFT. + +## Bibliography +1. Morse potential at Wikipedia. [Link](https://en.wikipedia.org/wiki/Morse_potential) +2. Insights into Current Limitations of Density Functional Theory, Aron J. Cohen, Paula Mori-Sánchez, and Weitao Yang. Science (2008) Vol 321, Issue 5890 pp. 792-794. [Link](https://doi.org/10.1126/science.1158722) diff --git a/3_CO/4_dissociation/Ref/Etot_vs_bond.dat b/3_CO/4_dissociation/Ref/Etot_vs_bond.dat new file mode 100644 index 0000000..3c473a4 --- /dev/null +++ b/3_CO/4_dissociation/Ref/Etot_vs_bond.dat @@ -0,0 +1,22 @@ +# bond(A) Energy(Ry) +0.7 -40.99501494 +0.8 -42.27598886 +0.9 -42.89832955 +1.0 -43.17009972 +1.1 -43.24949105 +1.11 -43.25072315 +1.113 -43.25090954 +1.12 -43.25103045 +1.13 -43.25047417 +1.2 -43.22691644 +1.3 -43.15477266 +1.5 -42.96497815 +1.7 -42.78211523 +2.0 -42.56400737 +2.2 -42.45687286 +2.4 -42.38098103 +2.6 -42.32722089 +2.8 -42.38345119 +3.0 -42.36231869 +3.4 -42.33556299 +4.0 -42.31861523 diff --git a/3_CO/4_dissociation/Ref/Etot_vs_bond_eV.dat b/3_CO/4_dissociation/Ref/Etot_vs_bond_eV.dat new file mode 100644 index 0000000..c1ff10d --- /dev/null +++ b/3_CO/4_dissociation/Ref/Etot_vs_bond_eV.dat @@ -0,0 +1,22 @@ +# 588.461 +0.7 30.6947 +0.8 13.2661 +0.9 4.79874 +1.0 1.10112 +1.1 0.0209446 +1.11 0.00418103 +1.113 0.00164507 +1.12 0 +1.13 0.00756858 +1.2 0.328088 +1.3 1.30965 +1.5 3.89194 +1.7 6.37992 +2.0 9.34743 +2.2 10.8051 +2.4 11.8376 +2.6 12.5691 +2.8 11.804 +3.0 12.0915 +3.4 12.4556 +4.0 12.6862 diff --git a/3_CO/4_dissociation/Ref/Mag_vs_bond.dat b/3_CO/4_dissociation/Ref/Mag_vs_bond.dat new file mode 100644 index 0000000..a592baf --- /dev/null +++ b/3_CO/4_dissociation/Ref/Mag_vs_bond.dat @@ -0,0 +1,22 @@ +# bond(A) abs. mag(bohr. mag) +0.7 0.00 +0.8 0.00 +0.9 0.00 +1.0 0.00 +1.1 0.00 +1.11 0.00 +1.113 0.00 +1.12 0.00 +1.13 0.00 +1.2 0.00 +1.3 0.00 +1.5 0.00 +1.7 0.02 +2.0 0.01 +2.2 0.87 +2.4 1.37 +2.6 1.62 +2.8 3.73 +3.0 3.79 +3.4 3.84 +4.0 3.88 diff --git a/3_CO/4_dissociation/Ref/eqn_LJ.png b/3_CO/4_dissociation/Ref/eqn_LJ.png new file mode 100644 index 0000000..aad2d56 Binary files /dev/null and b/3_CO/4_dissociation/Ref/eqn_LJ.png differ diff --git a/3_CO/4_dissociation/Ref/eqn_mLJ.png b/3_CO/4_dissociation/Ref/eqn_mLJ.png new file mode 100644 index 0000000..bdaccf9 Binary files /dev/null and b/3_CO/4_dissociation/Ref/eqn_mLJ.png differ diff --git a/3_CO/4_dissociation/Ref/eqn_mLJ2.png b/3_CO/4_dissociation/Ref/eqn_mLJ2.png new file mode 100644 index 0000000..b95fbb2 Binary files /dev/null and b/3_CO/4_dissociation/Ref/eqn_mLJ2.png differ diff --git a/3_CO/4_dissociation/Ref/eqn_morse.png b/3_CO/4_dissociation/Ref/eqn_morse.png new file mode 100644 index 0000000..b6f4621 Binary files /dev/null and b/3_CO/4_dissociation/Ref/eqn_morse.png differ diff --git a/3_CO/4_dissociation/Ref/fit.pdf b/3_CO/4_dissociation/Ref/fit.pdf new file mode 100644 index 0000000..ac8bcc2 Binary files /dev/null and b/3_CO/4_dissociation/Ref/fit.pdf differ diff --git a/3_CO/4_dissociation/Ref/plot_mag.png b/3_CO/4_dissociation/Ref/plot_mag.png new file mode 100644 index 0000000..a153d77 Binary files /dev/null and b/3_CO/4_dissociation/Ref/plot_mag.png differ diff --git a/3_CO/4_dissociation/Ref/plot_morse.png b/3_CO/4_dissociation/Ref/plot_morse.png new file mode 100644 index 0000000..2e48e5f Binary files /dev/null and b/3_CO/4_dissociation/Ref/plot_morse.png differ diff --git a/3_CO/4_dissociation/Scripts/run_lj b/3_CO/4_dissociation/Scripts/run_lj new file mode 100755 index 0000000..ff32b95 --- /dev/null +++ b/3_CO/4_dissociation/Scripts/run_lj @@ -0,0 +1,81 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=Etot_vs_bond.dat +SAVEMAG=Mag_vs_bond.dat +SAVE2=Etot_vs_bond_eV.dat +echo -e "# bond(A) Energy(Ry)" > $SAVE +echo -e "# bond(A) abs. mag(bohr. mag)" > $SAVEMAG + +for bondl in 0.7 0.8 0.9 1.0 1.1 1.11 1.113 1.12 1.13 1.2 1.3 1.5 1.7 2.0 2.2 2.4 2.6 2.8 3.0 3.4 4.0; do + +xpos=`echo "$bondl + 2.0" | bc -l` + +IN=co-script.scf.in +OUT=co-script.scf.out_bondl$bondl + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + verbosity = 'high' + etot_conv_thr = 1.0D-4 + forc_conv_thr = 1.0D-3 +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 6, + ecutwfc = 60 + nspin = 2 + occupations ='smearing', + degauss =0.001, + starting_magnetization(1)=0.1 +/ +&ELECTRONS + electron_maxstep=300 + conv_thr = 1.D-7, + mixing_beta = 0.5D0, +/ +CELL_PARAMETERS {angstrom} +13.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {angstrom} +C $xpos 2.0 2.0 +O 2.000 2.0 2.0 +K_POINTS {Gamma} +EOF + +#echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +#echo -e "\tEnd: " `date` + + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +echo -e "$bondl\t\t$ENERGY" >> $SAVE + +MAG=`cat $OUT | grep "absolute magnetization" | tail -1 | awk '{print $4}'` +echo -e "$bondl\t\t$MAG" >> $SAVEMAG + +done + +# Use the Emin for now +awk '{print $1,($2+43.25103045)*27.2114/2}' $SAVE > $SAVE2 + +echo "Run completed at: " `date` diff --git a/3_CO/4_dissociation/Scripts/run_plots b/3_CO/4_dissociation/Scripts/run_plots new file mode 100755 index 0000000..3f135df --- /dev/null +++ b/3_CO/4_dissociation/Scripts/run_plots @@ -0,0 +1,86 @@ +#!/usr/bin/env bash + + +cat > plot-script.gnu < plot-script-mag.gnu < co.relax.out + % projwfc.x < co.projwfc.in > co.projwfc.out + ``` + + 2. Now look at the output file. First there is a list of the atomic orbitals to be used in the projection. NB: to understand the meaning of m=1, m=5 etc, you should look at "Orbital order" on the INPUT_PROJWFC.html page; here the usual meanings px, py etc have been added. + ``` + state # 1: atom 1 (C ), wfc 1 (l=0 m= 1) s + state # 2: atom 1 (C ), wfc 2 (l=1 m= 1) pz + state # 3: atom 1 (C ), wfc 2 (l=1 m= 2) px + state # 4: atom 1 (C ), wfc 2 (l=1 m= 3) py + + state # 17: atom 2 (O ), wfc 1 (l=0 m= 1) s + state # 18: atom 2 (O ), wfc 2 (l=1 m= 1) pz + state # 19: atom 2 (O ), wfc 2 (l=1 m= 2) px + state # 20: atom 2 (O ), wfc 2 (l=1 m= 3) py + ``` + + Further on, for every band and k-point each state is written as a sum over projections, using the indices in the atomic table above. + + ``` + ==== e( 5) = -8.34315 eV ==== + psi = 0.540*[# 1]+0.345*[# 3]+0.074*[# 19]+ ... + |psi|^2 = 0.989 + ==== e( 6) = -1.30749 eV ==== + psi = 0.284*[# 2]+0.284*[# 4]+0.103*[# 18]+0.103*[# 20]+ ... + |psi|^2 = 0.997 + ``` + Are the projections consistent with the HOMO and LUMO plotted in a previous step? + + 3. Inspect the Lowdin charges: + ``` + Atom # 1: total charge = 3.8895, s = 1.5375, + Atom # 1: total charge = 3.8895, p = 2.0608, pz= 0.5095, px= 1.0419, py= 0.5095, + Atom # 2: total charge = 6.0142, s = 1.4940, + Atom # 2: total charge = 6.0142, p = 4.3279, pz= 1.3448, px= 1.6382, py= 1.3448, + ``` + We know the valence charge of C(4) and O(6). Thus we can evaluate the partial electronic charges as: C(+0.11) O(-0.01), i.e. a transfer of electrons from the C to the O. This is consistent with the direction expected from the electronegativies, which are C(2.5) and O(3.5). + + Note however that Lowdin analysis is very approximate and can only give qualitiative indications of trends. + + ![HOMO and LUMO](Ref/psi2_all.png?raw=true "HOMO-LUMO vs cell size") + diff --git a/3_CO/5_project_states/co.scf.in b/3_CO/5_project_states/co.scf.in new file mode 100755 index 0000000..a3dd061 --- /dev/null +++ b/3_CO/5_project_states/co.scf.in @@ -0,0 +1,32 @@ +&CONTROL + calculation = "scf", + prefix = "CO", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 2, + ntyp = 2, + nbnd = 10, + nspin = 1 + ecutwfc = 50 + occupations ='smearing' + degauss =0.001 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {bohr} +12.0 0.0 0.0 + 0.0 12.0 0.0 + 0.0 0.0 12.0 +ATOMIC_SPECIES +O 1.00 O.pw-mt_fhi.UPF +C 1.00 C.pw-mt_fhi.UPF +ATOMIC_POSITIONS {bohr} +C 2.115 0.0 0.0 1 0 0 +O 0.000 0.0 0.0 0 0 0 +K_POINTS {Gamma} diff --git a/3_CO/5_project_states/projwfc.in b/3_CO/5_project_states/projwfc.in new file mode 100644 index 0000000..e05223c --- /dev/null +++ b/3_CO/5_project_states/projwfc.in @@ -0,0 +1,6 @@ +&PROJWFC + prefix = "CO", + outdir = "./tmp", + lsym=.false. + filproj='CO.proj' +/ diff --git a/3_CO/OLD_0_cellsize/README.md b/3_CO/OLD_0_cellsize/README.md new file mode 100644 index 0000000..6d05119 --- /dev/null +++ b/3_CO/OLD_0_cellsize/README.md @@ -0,0 +1,89 @@ +# Convergence over amount of vacuum +In this tutorial we consider an isolated system, the CO molecule. Since we are using a code based on Bloch's theorem for periodic systems, we must adopt a supercell scheme in which the molecule is surrounded by vacuum in all directions. +The amount of vacuum has to be determined through a convergence test. We can do this before determining the kinetic energy cutoff. +Once a large enough vacuum is used, quantities such as the bond length, HOMO-LUMO gap, binding energy, ionization potential, or total energy, etc, should not vary if we further increase the vacuum (i.e., the cell size): what observable parameter we monitor depends on what we want to compute. + +In this exercise we only know that we have a carbon and an oxygen atom and rough guess of the distance between them. +We could run several calculations for each possible distance and find the minimum by fitting the data with a Lennard-Jones potential, but in this case it is easier to let QE do the work for us, by moving the atoms position according to the forces acting on them ('relax' calculation) + +# Purpose + 1. Run a relax calculation + 2. Run a calculation for a 0D system + +## Running the exercise + 1. First look at the provided 'co.relax.in' file. You will notice a number of changes with respect to the bulk Si calculation. First, there are new variables that indicate a structural relaxation run. The calculation type is 'relax', a force threshold is indicated, a new namelist IONS is given, and the atomic positions are followed by three integers that indicate which atomic components are fixed (0) or free (1) to move. (If nothing is specified, the default is 1 1 1). The initial bond length is 2.256 a.u. + ``` + calculation = "relax", + forc_conv_thr = 1.0D-3 + &IONS + ion_dynamics = "bfgs" + / + ATOMIC_POSITIONS {bohr} + C 2.256 0.0 0.0 1 0 0 + O 0.000 0.0 0.0 0 0 0 + ``` + Secondly, a (cubic) supercell of side 10 a.u. is indicated explicitly, and only the Gamma-point is used: + ``` + CELL_PARAMETERS {bohr} + 10 0.0 0.0 + 0.0 10 0.0 + 0.0 0.0 10 + K_POINTS {Gamma} + ``` + Look at the structure of the supercell with `Xcrysden`: + ``` + % xcrysden --pwi co.relax.in + ``` + When prompted, select "Do not reduce dimensionality" and add a few more cells with `Modify` -> `Number of units drawn` -> `2,2,2`. Check that the C-O bond length is 2.256 a.u. and that the *minimum* distance between a molecule and its image is 7.74 a.u. + + 2. Launch the code to run the optimization and view the output with `XCrysden` + ``` + % pw.x < co.relax.in > co.relax.out + % xcrysden --pwo co.relax.out + ``` + When the Xcrysden windows open, select `Display all coordinates as animation` and view the exciting movie. What is the final C-O distance? + + Use `grep` to see how the interatomic distance changes with each iteration step. + % grep -A2 ATOM co.relax.out # -A2 means "show also the 2 lines following each matching line" + + 3. One way to visualize the interaction (if any) between repeating images is by looking at the electrostatic potential within the cell. To do this we use the post-processing tool `pp.x`. We ask that the 3D potential data is computed and written to a file 'CO.pot' and that xcrysden-readable data is written to standard output: + ``` + % pp.x < co.pp.in > co.pp.out + ``` + While you could use Xcrysden to plot the 3D data written to 'co.pp.out', it is more useful to perform a planar average (in the yz-plane) and plot this as a function of x. To do this we use another postprocessing code called `average.x` which reads the 'CO.pot' file. NB: `average.x` must be run on one processor. + ``` + % average.x < co.avg.in + [...] + Reading data from file CO.pot + Output written to file avg.dat + ``` + Finally, you can plot the 'avg.dat' file. What does the result tell you? + + 4. Now repeat steps 2-3 using a smaller and a larger lattice constant of 5 bohr and 15 bohr, respectively. Change the lattice constants in the CELL_PARAMETERS block for all three cartesian directions. Save the 'avg.dat' file with an appropriate name in each case: + ``` + % mv avg.dat avg.dat_10bohr + % mv co.relax.out co.relax.out_10bohr + % vi co.relax.in [change 10 -> 5] + % pw.x < co.relax.in > co.relax.out_5bohr + % pw.x < co.pp.in > co.pp.out + % average.x < co.avg.in + % mv avg.dat avg.dat_5bohr + [...] + % mv avg.dat avg.dat_15bohr + ``` + Plot the three potential files. Note that they show data in Ry. What can you conclude? + 5. Use grep to extract the following information from the three output files at 5,10 and 15 bohr: + - The bond length (i.e. the x-position of the C atom) + - The final total energy (Hint: search for 'Final') + - The HOMO energy (Hint: search for 'highest') + + Use the values of the electrostatic potential in the middle of the vacuum to estimate the ionization potential (Evac-HOMO). Prepare a file containing the columns (cell size,bond length,Etot,IP), and plot the computed quantities as a function of the cell size. Which kinds of data are better behaved? + 6. ADVANCED: Use the provided script 'run_cellsize' to run several relax calculation for a large range of different cellsizes. + Do NOT use the scripts for your own projects until you understand well how they work! + ``` + ./Script/run_cellsize + ``` + Note how the bond length does not change smoothly. Why is this? + ![bond vs size](Ref/bond_length-script.png?raw=true "potential vs cell size") + ![potential vs size](Ref/potential-script.png?raw=true "potential vs cell size") + diff --git a/3_CO/OLD_0_cellsize/Ref/bond_length-script.png b/3_CO/OLD_0_cellsize/Ref/bond_length-script.png new file mode 100644 index 0000000..b1f669f Binary files /dev/null and b/3_CO/OLD_0_cellsize/Ref/bond_length-script.png differ diff --git a/3_CO/0_cellsize/Ref/bondl_vs_size.dat b/3_CO/OLD_0_cellsize/Ref/bondl_vs_size.dat similarity index 100% rename from 3_CO/0_cellsize/Ref/bondl_vs_size.dat rename to 3_CO/OLD_0_cellsize/Ref/bondl_vs_size.dat diff --git a/3_CO/0_cellsize/Ref/bondl_vs_size.pdf b/3_CO/OLD_0_cellsize/Ref/bondl_vs_size.pdf similarity index 100% rename from 3_CO/0_cellsize/Ref/bondl_vs_size.pdf rename to 3_CO/OLD_0_cellsize/Ref/bondl_vs_size.pdf diff --git a/3_CO/OLD_0_cellsize/Ref/potential-script.png b/3_CO/OLD_0_cellsize/Ref/potential-script.png new file mode 100644 index 0000000..83f1066 Binary files /dev/null and b/3_CO/OLD_0_cellsize/Ref/potential-script.png differ diff --git a/3_CO/0_cellsize/Ref/vacuum.pdf b/3_CO/OLD_0_cellsize/Ref/vacuum.pdf similarity index 100% rename from 3_CO/0_cellsize/Ref/vacuum.pdf rename to 3_CO/OLD_0_cellsize/Ref/vacuum.pdf diff --git a/3_CO/0_cellsize/plot1.gnu b/3_CO/OLD_0_cellsize/Scripts/plot1.gnu similarity index 100% rename from 3_CO/0_cellsize/plot1.gnu rename to 3_CO/OLD_0_cellsize/Scripts/plot1.gnu diff --git a/3_CO/0_cellsize/plot2.gnu b/3_CO/OLD_0_cellsize/Scripts/plot2.gnu similarity index 100% rename from 3_CO/0_cellsize/plot2.gnu rename to 3_CO/OLD_0_cellsize/Scripts/plot2.gnu diff --git a/3_CO/0_cellsize/run_cellsize b/3_CO/OLD_0_cellsize/Scripts/run_cellsize similarity index 73% rename from 3_CO/0_cellsize/run_cellsize rename to 3_CO/OLD_0_cellsize/Scripts/run_cellsize index 96a08b2..6fe71bf 100755 --- a/3_CO/0_cellsize/run_cellsize +++ b/3_CO/OLD_0_cellsize/Scripts/run_cellsize @@ -7,14 +7,14 @@ echo "TMP_DIR:" $TMP_DIR echo "Parallel command:" $RUN_COMMAND echo "Started at: " `date` -SAVE=bondl_vs_size.dat +SAVE=bondl_vs_size-script.dat echo -e "# size(bohr) bondl(bohr)" > $SAVE #for size in 5 10 15; do for size in 5 6 7 8 9 10 11 12 13 14 15; do -IN=co_script.relax.in -OUT=co.relax.out_size$size +IN=co.relax-script.in +OUT=co.relax-script.out_size$size # self-consistent calculation cat > $IN << EOF @@ -23,8 +23,8 @@ cat > $IN << EOF prefix = "CO", pseudo_dir = "$PSEUDO_DIR", outdir = "$TMP_DIR", - etot_conv_thr = 1.0D-4 - forc_conv_thr = 1.0D-3 + etot_conv_thr = 1.0D-5 + forc_conv_thr = 1.0D-4 / &SYSTEM ibrav = 0, @@ -63,8 +63,8 @@ echo -e "\tEnd: " `date` BONDL=`cat $OUT | grep "ATOMIC_POS" -A 3 | tail -n 4 | grep "C " | tr -s " " | cut -d" " -f2` echo -e "$size\t\t$BONDL" >> $SAVE -IN=co_script.pp.in -OUT=co.pp.out_size$size +IN=co.pp-script.in +OUT=co.pp-script.out cat > $IN << EOF &INPUTPP prefix = 'CO', @@ -85,22 +85,24 @@ echo -e "\t\t$COMMAND < $IN > $OUT" $COMMAND < $IN > $OUT echo -e "\tEnd: " `date` -IN=co_script.avg.in -OUT=co.avg.out_size$size +IN=co.avg-script.in +OUT=co.avg-script.out_size$size cat > $IN << EOF 1 CO.pot 1.D0 1000 3 -23.737 +1.0 / EOF echo -e "\tStart: " `date` -COMMAND=" $RUN_COMMAND $BIN_DIR/average.x" +#COMMAND=" $RUN_COMMAND $BIN_DIR/average.x" +COMMAND=" $BIN_DIR/average.x" echo -e "\t\t$COMMAND < $IN > $OUT" $COMMAND < $IN > $OUT +# Overwrite the useless output with the actual datafile. mv avg.dat $OUT echo -e "\tEnd: " `date` @@ -109,29 +111,32 @@ done -cat > plot1.gnu < plot.gnu < plot2.gnu < plot.gnu < + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + image/svg+xml + + + + + + +      + #Spin CO(Ry) C(Ry) O(Ry) BE(eV)NoSpin -43.19658092 -10.69218108 -31.33968181 -15.8468Spin -43.19658089 -10.78904277 -31.45451539 -12.9665NoSym -43.19403226 -10.79187523 -31.46211324 -12.7899 + + NO SPINEn -23.5436 -8.7535 -8.7535 -8.7535 -0.4544 3.2012Occ 1.0000 0.6669 0.6667 0.6664 0.0000 0.0000 SPIN, SYMMETRICUP -24.8489 -9.9930 -9.9928 -9.9928 -0.4984 3.1862 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 DN -21.4785 -6.8426 -6.8425 -6.8425 -0.3909 3.2176 1.0000 0.3335 0.3333 0.3332 0.0000 0.0000 SPIN, NO SYMMETRYUP -24.9625 -10.7081 -10.7042 -8.8491 -0.4786 2.4045 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000  DN -21.3784 -7.0128 -6.6152 -6.6139 -0.3699 2.4872 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + + + + + + + + + + + + + + + + + + + + + + 13 + _ + + + 43 + _ + + + 43 + _ + + + 43 + _ + + + + + + + + + + + 13 + _ + + + 13 + _ + + + 13 + _ + + + + + + + + + + + + + + + + + + + diff --git a/3_CO/2_binding/run_be b/3_CO/OLD_2_binding/Scripts/run_be similarity index 100% rename from 3_CO/2_binding/run_be rename to 3_CO/OLD_2_binding/Scripts/run_be diff --git a/3_CO/2_binding/c-nospin.scf.in b/3_CO/OLD_2_binding/c-nospin.scf.in similarity index 100% rename from 3_CO/2_binding/c-nospin.scf.in rename to 3_CO/OLD_2_binding/c-nospin.scf.in diff --git a/3_CO/2_binding/c-nosym.scf.in b/3_CO/OLD_2_binding/c-nosym.scf.in similarity index 100% rename from 3_CO/2_binding/c-nosym.scf.in rename to 3_CO/OLD_2_binding/c-nosym.scf.in diff --git a/3_CO/2_binding/c-spin.scf.in b/3_CO/OLD_2_binding/c-spin.scf.in similarity index 100% rename from 3_CO/2_binding/c-spin.scf.in rename to 3_CO/OLD_2_binding/c-spin.scf.in diff --git a/3_CO/2_binding/co-nospin.scf.in b/3_CO/OLD_2_binding/co-nospin.scf.in similarity index 100% rename from 3_CO/2_binding/co-nospin.scf.in rename to 3_CO/OLD_2_binding/co-nospin.scf.in diff --git a/3_CO/2_binding/co-nosym.scf.in b/3_CO/OLD_2_binding/co-nosym.scf.in similarity index 100% rename from 3_CO/2_binding/co-nosym.scf.in rename to 3_CO/OLD_2_binding/co-nosym.scf.in diff --git a/3_CO/2_binding/co-spin.scf.in b/3_CO/OLD_2_binding/co-spin.scf.in similarity index 100% rename from 3_CO/2_binding/co-spin.scf.in rename to 3_CO/OLD_2_binding/co-spin.scf.in diff --git a/3_CO/2_binding/o-nospin.scf.in b/3_CO/OLD_2_binding/o-nospin.scf.in similarity index 100% rename from 3_CO/2_binding/o-nospin.scf.in rename to 3_CO/OLD_2_binding/o-nospin.scf.in diff --git a/3_CO/2_binding/o-nosym.scf.in b/3_CO/OLD_2_binding/o-nosym.scf.in similarity index 100% rename from 3_CO/2_binding/o-nosym.scf.in rename to 3_CO/OLD_2_binding/o-nosym.scf.in diff --git a/3_CO/2_binding/o-nosym2.scf.in b/3_CO/OLD_2_binding/o-nosym2.scf.in similarity index 100% rename from 3_CO/2_binding/o-nosym2.scf.in rename to 3_CO/OLD_2_binding/o-nosym2.scf.in diff --git a/3_CO/2_binding/o-spin.scf.in b/3_CO/OLD_2_binding/o-spin.scf.in similarity index 100% rename from 3_CO/2_binding/o-spin.scf.in rename to 3_CO/OLD_2_binding/o-spin.scf.in diff --git a/3_CO/1_relax/README.md b/3_CO/OLD_2_relax/README.md similarity index 51% rename from 3_CO/1_relax/README.md rename to 3_CO/OLD_2_relax/README.md index 8eb8826..71170bb 100644 --- a/3_CO/1_relax/README.md +++ b/3_CO/OLD_2_relax/README.md @@ -8,8 +8,11 @@ If we wanted to, it could be appropriate to rerun the previous exercise using th 2. Run a calculation for a 0D system ## Running the exercise - 1. Use the provided script 'run_ecut' to run several relax calculation for different cutoff values - ``` - ./run_ecut - ``` - 2. The script will automatically collect the final coordinates of each calculation and write the in a two-column file vs the ecut + 1. Calculate the total energy as a function of the kinetic energy cutoff, in the same manner as for the Si bulk tutorial. + Change the value of ecutwfc each time, and grep the final energy + ``` + % pw.x < co.optimize.in > co.optimize.out_5Ry + % grep ! co.optimize.out_5Ry + ``` + Collect the data in a 2-column file and plot the result. + 2. ADVANCED: Use the provided script 'Script/run_ecut' to run several relax calculation for different cutoff values. The script will automatically collect the final coordinates of each calculation and write the in a two-column file vs the ecut diff --git a/3_CO/1_relax/Ref/bondl_vs_ecut.dat b/3_CO/OLD_2_relax/Ref/bondl_vs_ecut.dat similarity index 100% rename from 3_CO/1_relax/Ref/bondl_vs_ecut.dat rename to 3_CO/OLD_2_relax/Ref/bondl_vs_ecut.dat diff --git a/3_CO/1_relax/Ref/bondl_vs_ecut.pdf b/3_CO/OLD_2_relax/Ref/bondl_vs_ecut.pdf similarity index 100% rename from 3_CO/1_relax/Ref/bondl_vs_ecut.pdf rename to 3_CO/OLD_2_relax/Ref/bondl_vs_ecut.pdf diff --git a/3_CO/1_relax/Ref/e_vs_ecut.dat b/3_CO/OLD_2_relax/Ref/e_vs_ecut.dat similarity index 100% rename from 3_CO/1_relax/Ref/e_vs_ecut.dat rename to 3_CO/OLD_2_relax/Ref/e_vs_ecut.dat diff --git a/3_CO/1_relax/Ref/e_vs_ecut.pdf b/3_CO/OLD_2_relax/Ref/e_vs_ecut.pdf similarity index 100% rename from 3_CO/1_relax/Ref/e_vs_ecut.pdf rename to 3_CO/OLD_2_relax/Ref/e_vs_ecut.pdf diff --git a/3_CO/1_relax/Ref/exp_ref.dat b/3_CO/OLD_2_relax/Ref/exp_ref.dat similarity index 100% rename from 3_CO/1_relax/Ref/exp_ref.dat rename to 3_CO/OLD_2_relax/Ref/exp_ref.dat diff --git a/3_CO/1_relax/run_ecut b/3_CO/OLD_2_relax/Scripts/run_ecut similarity index 100% rename from 3_CO/1_relax/run_ecut rename to 3_CO/OLD_2_relax/Scripts/run_ecut diff --git a/3_CO/1_relax/co.optimize.in b/3_CO/OLD_2_relax/co.optimize.in similarity index 100% rename from 3_CO/1_relax/co.optimize.in rename to 3_CO/OLD_2_relax/co.optimize.in diff --git a/3_CO/README.md b/3_CO/README.md index 5ce415f..64fe716 100644 --- a/3_CO/README.md +++ b/3_CO/README.md @@ -1,12 +1,45 @@ # Carbon monoxide (2_CO) -Example on how to run a calculaiton for a zero-dimensiona system (molecule/quantum-dot). - -## Purpose - 1. Run a relax calculation and visualize the output using xcrysden - 2. Run a calculaiton for a molecule (0D system) - 3. Calculate the binding energy of a molecule - 4. Visualize the HOMO and LUMO of a molecule (charge density for specific k-point and band) - 5. Use a Lennard-Jones like potential to fit the data 'E_tot' vs 'bond lenght' +This tutorial illustrates how to run a calculation for a zero-dimensional system (molecule/quantum-dot). +Follow the exercises from the sub-folders in numerical order. ## Running the exercise - 1. Run the exercise from the folders following the numeric order + Enter each sub-directory in numerical order, and follow the detailed instructions in each README file. +<<<<<<< Updated upstream + - [0_cutoff](0_cutoff) + - Convergence with respect to the kinetic energy cutoff + - [1_cellsize](1_cellsize) + - Convergence with respect to the cell size (vacuum) + - [2_relax](2_relax) + - Compute the equilibrium bond length in the CO molecule + - [2_binding](2_binding) + - Compute the binding energy of the CO molecule + - Understand how to treat orbital occupation correctly in an open shell atom +======= + - [0_cutoff](0_cutoff) + - Converge with respect to the kinetic energy cutoff + - [1_cellsize](1_cellsize) + - Converge with respect to the cell size/vacuum + - [2_relax](2_relax) + - Calculate the C-O bond length + - [3_binding](3_binding) + - Compute the binding energy of the CO molecule + - Understand how to treat orbital occupation correctly in isolated atoms +>>>>>>> Stashed changes + - [3_HomoLumo](3_HomoLumo) + - Visualize the HOMO and LUMO of the CO molecule + - Investigate the orbital character as a function of cell size + - [4_LennardJones](4_LennardJones) + - Use a Lennard-Jones like potential to fit the Energy vs Bond length curves + - [5_project_states](5_project_states) + - Project the molecular states onto atomic orbitals + - [OLD_0_cellsize](OLD_0_cellsize) + - Run a relax calculation for a molecule and visualize the output using xcrysden + - Plot the electrostatic potential in the cell + - Converge the bond length with the cell size + - Test convergence of other properties with cell size +<<<<<<< Updated upstream + - [OLD_2_relax](OLD_2_relax) + - Converge the geometry with the kinetic energy cutoff +======= + +>>>>>>> Stashed changes diff --git a/4_Create/.DS_Store b/4_Create/.DS_Store new file mode 100644 index 0000000..0ef8e52 Binary files /dev/null and b/4_Create/.DS_Store differ diff --git a/4_Create/0_Molecule/Avogadro2.md b/4_Create/0_Molecule/Avogadro2.md new file mode 100644 index 0000000..381d75d --- /dev/null +++ b/4_Create/0_Molecule/Avogadro2.md @@ -0,0 +1,54 @@ +# Design a molecule from scratch +In this tutorial we will use Avogadro2 to create the pyrrole molecule, relax the structure with a force-field optimization, and then perform an accurate geometry optimization using quantum-ESPRESSO. + +The below tutorial works with the second version of Avogadro, at https://two.avogadro.cc/ + +**If you are using the original version of Avogadro (at https://avogadro.cc/), which has slightly different menus, follow instead [this tutorial for Avogadro](README.md)** + + +![Pyrrole structure](Ref/pyrrole01.png?raw=true "pyrrole") + + 1. Launch Avogadro2. There is detailed Documentation on their website at https://two.avogadro.cc/docs/getting-started/drawing-molecules.html Since (of 2024) it is in beta, the menu style/options depends on the exact version installed. + ![Avogadro menu](Ref/avogadro2_menu.png?raw=true "menu") + ![Avogadro menu](Ref/avogadro2_1.99_menu.png?raw=true "menu") + - If you like, first play with the menu options: Draw: add/delete atoms and bonds, change bond order; Move/Manipulate: move atoms; etc. When finished, clear the window by hitting CMD-X or CTRL-X on your keyboard. + - Now using the first "Draw" tab, create the pyrrole molecule. + - Relax the molecule using a simple force-field optimization: click "Extensions > Open Babel > Optimize Geometry" + - Click "Navigate" and rotate the view, checking that it looks correct. + - Click "File > Export > Molecule..." and save the geometry in Avogadro XYZ format as pyrrole.xyz. In this format, the atoms are specified in Angstrom. The second line is a comment, you can change it if you like. + - Check the geometry with Xcrysden + ``` + % xcrysden --xyz pyrrole.xyz + ``` + - It is advisable to shift the molecule so that it fits neatly inside a box (for the next step). + ``` + % head pyrrole.xyz + 10 + Energy: 32.5376008 + N 2.35756 0.26815 -8.46372 + C 1.29444 0.14487 -7.64867 + ... + + % awk '{if (NR>2) {print $1,$2,$3+5,$4+10} else print}' pyrrole.xyz > pyrrole_shifted.xyz (choose suitable values) + ``` + + 2. Now create an input file for PWscf. The easiest thing is to copy and modify a previous file, i.e. one from the CO tutorial. + ``` + cp ../../3_CO/3_HomoLumo/co.relax.in . + cp co.relax.in pyrrole.relax.in + ``` + - At this point you need to edit the file: insert the atoms for pyrrole_shifted.xyz, modify appropriately the number and type of atoms, define an appropriate supercell, etc. + - Download suitable pseudopotentials from the quantum-ESPRESSO website. For simplicity, let's choose PBE kinds for N,C,H from http://www.pseudo-dojo.org/ (they are also in the Ref and Pseudo folders) + + 3. At this point you should perform the same convergence tests as we demonstrated for the CO molecule. + - If time is short, take the cutoff from the pseudo-DOJO site and define a cubic box so that molecules are separated by at least 10 angstrom. + - Relax the structure. + + 4. Plot the HOMO using pp.x, and check it looks reasonable using a Google search. + + ![Pyrrole HOMO](Ref/pyrrole_HOMO.png?raw=true "pyrrole") + + Note that the LUMO, in comparison, looks terrible compared to published work. This is due to several factors, including over-delocalization with PBE and LDA functionals. + +### When you have completed this tutorial, you can move on to [1_Crystal: Design a bulk crystal calculation from scratch](../1_Crystal) + diff --git a/4_Create/0_Molecule/README.md b/4_Create/0_Molecule/README.md new file mode 100644 index 0000000..78852c3 --- /dev/null +++ b/4_Create/0_Molecule/README.md @@ -0,0 +1,51 @@ +# Design a molecule from scratch +In this tutorial we will use Avogadro to create the pyrrole molecule, relax the structure with a force-field optimization, and then perform an accurate geometry optimization using quantum-ESPRESSO. + +The below tutorial works with the original version of Avogadro, at https://avogadro.cc/ + +**If you are using Avogadro2 (at https://two.avogadro.cc/), which has slightly different menus, follow instead [this tutorial for Avogadro2](Avogadro2.md)** + +![Pyrrole structure](Ref/pyrrole01.png?raw=true "pyrrole") + + 1. Launch Avogadro. There is detailed Documentation on their website at https://avogadro.cc/docs/getting-started/drawing-molecules/ + ![Avogadro menu](Ref/avogadro_menu.png?raw=true "pyrrole") + - If you like, first play with the menu options: Draw: add/delete atoms and bonds, change bond order; Move/Manipulate: move atoms; etc. When finished, clear the window by hitting "Delete" on your keyboard. + - Now using the first "Draw" tab, create the pyrrole molecule. + - Click on the "Optimize" tab and relax the molecule using a simple force-field optimization. + - Click "Save as.." and save the geometry in XYZ format as pyrrole.xyz. In this format, the atoms are specified in Angstrom. + - Check it with Xcrysden + ``` + % xcrysden --xyz pyrrole.xyz + ``` + - It is advisable to shift the molecule so that it fits neatly inside a box (for the next step). + ``` + % head pyrrole.xyz + 10 + Energy: 32.5376008 + N 2.35756 0.26815 -8.46372 + C 1.29444 0.14487 -7.64867 + ... + + % awk '{if (NR>2) {print $1,$2,$3+5,$4+10} else print}' pyrrole.xyz > pyrrole_shifted.xyz (choose suitable values) + ``` + You can also do this using the main Avogadro menus "Build -> Cartesian Editor" and then translate using the Manipulate submenu. + + 2. Now create an input file for PWscf. The easiest thing is to copy and modify a previous file, i.e. one from the CO tutorial. + ``` + cp ../../3_CO/3_HomoLumo/co.relax.in . + cp co.relax.in pyrrole.relax.in + ``` + - At this point you need to edit the file: insert the atoms for pyrrole_shifted.xyz, modify appropriately the number and type of atoms, define an appropriate supercell, etc. + - Download suitable pseudopotentials from the quantum-ESPRESSO website. For simplicity, let's choose PBE kinds for N,C,H from http://www.pseudo-dojo.org/ (they are also in the Ref and Pseudo folders) + + 3. At this point you should perform the same convergence tests as we demonstrated for the CO molecule. + - If time is short, take the cutoff from the pseudo-DOJO site and define a cubic box so that molecules are separated by at least 10 angstrom. + - Relax the structure. + + 4. Plot the HOMO using pp.x, and check it looks reasonable using a Google search. + + ![Pyrrole HOMO](Ref/pyrrole_HOMO.png?raw=true "pyrrole") + + Note that the LUMO, in comparison, looks terrible compared to published work. This is due to several factors, including over-delocalization with PBE and LDA functionals. + +### When you have completed this tutorial, you can move on to [1_Crystal: Design a bulk crystal calculation from scratch](../1_Crystal) diff --git a/4_Create/0_Molecule/Ref/C.upf b/4_Create/0_Molecule/Ref/C.upf new file mode 100644 index 0000000..61bfb50 --- /dev/null +++ b/4_Create/0_Molecule/Ref/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+3.0173504870E-06 2.9795405852E-06 2.9422047596E-06 2.9053370689E-06 +2.8689316407E-06 2.8329826756E-06 2.7974844473E-06 2.7624313013E-06 +2.7278176541E-06 2.6936379921E-06 2.6598868709E-06 2.6265589147E-06 +2.5936488147E-06 2.5611513291E-06 2.5290612817E-06 2.4973735611E-06 + + diff --git a/4_Create/0_Molecule/Ref/H.upf b/4_Create/0_Molecule/Ref/H.upf new file mode 100644 index 0000000..0eb31aa --- /dev/null +++ b/4_Create/0_Molecule/Ref/H.upf @@ -0,0 +1,2187 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 +0.3200 0.3300 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1.9218005354E-06 1.8955063633E-06 1.8695715688E-06 +1.8439912476E-06 1.8187605619E-06 1.7938747399E-06 1.7693290745E-06 +1.7451189230E-06 1.7212397059E-06 1.6976869058E-06 1.6744560672E-06 +1.6515427949E-06 1.6289427539E-06 1.6066516680E-06 1.5846653181E-06 +1.5629795422E-06 1.5415902398E-06 1.5204933631E-06 1.4996849197E-06 +1.4791609715E-06 1.4589176342E-06 1.4389510762E-06 1.4192575182E-06 +1.3998332325E-06 1.3806745420E-06 1.3617778199E-06 1.3431394888E-06 +1.3247560197E-06 1.3066239304E-06 + + diff --git a/4_Create/0_Molecule/Ref/N.upf b/4_Create/0_Molecule/Ref/N.upf new file mode 100644 index 0000000..586f779 --- /dev/null +++ b/4_Create/0_Molecule/Ref/N.upf @@ -0,0 +1,2818 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +N 7.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.68291 4 8 8.80000 +1 1.35000 -0.26055 4 8 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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pseudo_dir = "../../Pseudo", + outdir = "./tmp", + etot_conv_thr = 1.0D-4 + forc_conv_thr = 1.0D-3 + wf_collect=.true. +/ +&SYSTEM + ibrav = 0, + nat = 10, + ntyp = 3, + nbnd = 15, + ecutwfc = 40 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +&IONS + ion_dynamics = "bfgs" +/ +CELL_PARAMETERS {angstrom} +15 0.0 0.0 + 0.0 15 0.0 + 0.0 0.0 15 +ATOMIC_SPECIES +C 1.00 C.pz-vbc.UPF +N 1.00 N.pz-vbc.UPF +H 1.00 H.pz-vbc.UPF +ATOMIC_POSITIONS {angstrom} +N 2.35756 5.26815 1.53628 +C 1.29444 5.14487 2.35133 +C 1.71998 5.02919 3.65865 +C 3.09852 5.08514 3.63045 +C 3.45956 5.23273 2.30705 +H 2.33211 5.37207 0.49783 +H 0.26588 5.13919 2.01538 +H 1.09519 4.91665 4.53452 +H 3.76561 5.02502 4.4799 +H 4.47063 5.30983 1.92938 +K_POINTS {Gamma} diff --git a/4_Create/0_Molecule/Ref/pyrrole.xyz b/4_Create/0_Molecule/Ref/pyrrole.xyz new file mode 100644 index 0000000..dd54ed0 --- /dev/null +++ b/4_Create/0_Molecule/Ref/pyrrole.xyz @@ -0,0 +1,12 @@ +10 + Energy: 32.5376008 +N 2.35756 0.26815 -8.46372 +C 1.29444 0.14487 -7.64867 +C 1.71998 0.02919 -6.34135 +C 3.09852 0.08514 -6.36955 +C 3.45956 0.23273 -7.69295 +H 2.33211 0.37207 -9.50217 +H 0.26588 0.13919 -7.98462 +H 1.09519 -0.08335 -5.46548 +H 3.76561 0.02502 -5.52010 +H 4.47063 0.30983 -8.07062 diff --git a/4_Create/0_Molecule/Ref/pyrrole01.png b/4_Create/0_Molecule/Ref/pyrrole01.png new file mode 100644 index 0000000..90c16bb Binary files /dev/null and b/4_Create/0_Molecule/Ref/pyrrole01.png differ diff --git a/4_Create/0_Molecule/Ref/pyrrole_HOMO.png b/4_Create/0_Molecule/Ref/pyrrole_HOMO.png new file mode 100644 index 0000000..0e687cd Binary files /dev/null and b/4_Create/0_Molecule/Ref/pyrrole_HOMO.png differ diff --git a/4_Create/1_Crystal/.DS_Store b/4_Create/1_Crystal/.DS_Store new file mode 100644 index 0000000..004268e Binary files /dev/null and b/4_Create/1_Crystal/.DS_Store differ diff --git a/4_Create/1_Crystal/README.md b/4_Create/1_Crystal/README.md new file mode 100644 index 0000000..2a8e1aa --- /dev/null +++ b/4_Create/1_Crystal/README.md @@ -0,0 +1,70 @@ +# Design a crystal from scratch +In this tutorial we will create and optimize a crystal structure for a known material, wurtzite GaAs, making use of modern databases. This is a cell with hexagonal symmetry, as distinct from the diamond-like zinc blende phase. +![Wurtzite structure](Ref/GaAs_structures.png?raw=true "GaAs") + + 1. Look up online the space group for the wurtzite crystal. According to Wikipedia https://en.wikipedia.org/wiki/Wurtzite_crystal_structure it is No. 186 or P6_3mc. + 2. The easiest way to create an initial structure is by searching a materials database such as https://materialsproject.org (https://next-gen.materialsproject.org). + After registering, search the database for GaAs, and find the entry that corresponds to this space group: it should have the index mp-8883. You might be able to find the link directly by searching e.g. "https://materialsproject.org GaAs wurtzite". The direct link is in fact: +https://next-gen.materialsproject.org/materials/mp-8883?formula=GaAs + 3. Browse the page and confirm this is what you are looking for. Download the geometry in the CIF format, e.g. in the conventional cell. + +![GaAs on materials project](Ref/gaas_matproj.png?raw=true "GaAs") + + 4. METHOD 1: At this point you can construct the PWscf input using the data in the CIF file: + ``` + ibrav=4 + A=4.05346620 + C=6.67955800 + ATOMIC_POSITIONS {crystal} + Ga 0.66666667 0.33333333 0.49998900 + Ga 0.33333333 0.66666667 0.99998900 + As 0.66666667 0.33333333 0.87401100 + As 0.33333333 0.66666667 0.37401100 + ``` + Modify a pre-existing file, e.g. + ``` + % ../../0_Si_bulk/3_charge/si.scf.in gaas.in + ``` + making sure to modify the number of atoms, types, symmetry, etc. When you are ready, check it with xcrysden: + ``` + % xcrysden --pwi gaas.in + ``` + 5. Choose appropriate pseudopotentials from the quantum-ESPRESSO site. For simplicity, let's use the pseudo-DOJO again, LDA flavour. How many filled states do we expect? + ``` + % grep z_valence *.upf + As.upf:z_valence=" 15.00" + Ga.upf:z_valence=" 13.00" + ``` + + 6. METHOD 2: Alternatively you can take the lazy option of using an input file generator at https://www.materialscloud.org/work/tools/qeinputgenerator + or use some conversion tools like cif2cell https://sourceforge.net/projects/cif2cell/ + + 7. Carry out a test calculation using a reasonable guess for the cutoff and k-point set, setting the number of bands in order to report the gap at the Gamma point. Use a small smearing. Is the gap large or small? + + Indeed, the small gap in GaAs with LDA/GGA makes calculations quite difficult to carry out. One must take much care with k-point sampling and convergence tests in general, as well as in choice of pseudopotentials. + + 8. Compute the band structure of wurtzite GaAs along a suitable path. Use either the Xcrysden k-path tool or the materials cloud seekpath tool: https://www.materialscloud.org/work/tools/seekpath + +![GaAs bands](Ref/GaAs_bands.jpeg?raw=true "GaAs bands") +![GaAs bands](Ref/GaAs_by_hand_bands.png?raw=true "GaAs bands") + + 9. Carry out convergence tests on cutoff and k-points. + + 10. ADVANCED: Optimize the two lattice constants (a,c) of WZ GaAs using (1) vc-relax and (2) using a shell script. + + 11. ADVANCED: Repeat the exercise for zinc-blende (ZB) GaAs. + + 12. ADVANCED: Using fully relativistic pseudopotentials, compute the spin-orbit split-off energy for ZB GaAs. +![GaAs SOC](Ref/GaAs_SOC.png?raw=true "GaAs SOC") + +### Various material science databases: + - https://materialsproject.org + - http://oqmd.org/ + - https://www.materialscloud.org/ + - https://nomad-lab.eu/ + - http://aflowlib.org/ + - https://jarvis.nist.gov/ + - https://materials.nrel.gov/ + - http://www.2dmatpedia.org/ + - https://omdb.mathub.io/ +See https://www.nature.com/articles/s43588-020-00016-5 for a nice discussion of their use. diff --git a/4_Create/1_Crystal/Ref/As.upf b/4_Create/1_Crystal/Ref/As.upf new file mode 100644 index 0000000..a24ac25 --- /dev/null +++ b/4_Create/1_Crystal/Ref/As.upf @@ -0,0 +1,4523 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +As 33.00 5 3 -1012 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.80000 -0.54020 4 7 4.80000 +1 1.60000 -0.19630 4 8 6.00000 +2 1.80000 -1.50295 4 7 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 4.00000 +1 2 4.80000 +2 2 2.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 5.00000 1.40000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 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6.2209419181E-06 6.1427834385E-06 +6.0656068424E-06 5.9893998104E-06 5.9141501667E-06 5.8398458881E-06 +5.7664751024E-06 5.6940260861E-06 5.6224872631E-06 5.5518472023E-06 +5.4820946161E-06 5.4132183584E-06 5.3452074231E-06 5.2780509420E-06 +5.2117381834E-06 5.1462585503E-06 5.0816015785E-06 5.0177569215E-06 +4.9547143877E-06 4.8924639049E-06 4.8309955250E-06 4.7702994248E-06 +4.7103659042E-06 4.6511853849E-06 4.5927484088E-06 4.5350456364E-06 +4.4780678456E-06 4.4218059298E-06 4.3662508968E-06 4.3113938672E-06 +4.2572260730E-06 4.2037388565E-06 + + diff --git a/4_Create/1_Crystal/Ref/Ga.upf b/4_Create/1_Crystal/Ref/Ga.upf new file mode 100644 index 0000000..2a44ef5 --- /dev/null +++ b/4_Create/1_Crystal/Ref/Ga.upf @@ -0,0 +1,6253 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Ga 31.00 5 3 -1012 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.65000 -0.33700 4 8 4.40000 +1 1.75000 -0.10044 4 8 6.20000 +2 1.90000 -0.71320 4 9 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 3.00000 +1 2 3.00000 +2 2 2.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 5.00000 1.40000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 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14.0698 + 1.4940 13.4555 + 1.5774 13.2554 + diff --git a/4_Create/1_Crystal/Ref/GaAs_SOC.png b/4_Create/1_Crystal/Ref/GaAs_SOC.png new file mode 100644 index 0000000..6c841cb Binary files /dev/null and b/4_Create/1_Crystal/Ref/GaAs_SOC.png differ diff --git a/4_Create/1_Crystal/Ref/GaAs_bands.jpeg b/4_Create/1_Crystal/Ref/GaAs_bands.jpeg new file mode 100644 index 0000000..fd80067 Binary files /dev/null and b/4_Create/1_Crystal/Ref/GaAs_bands.jpeg differ diff --git a/4_Create/1_Crystal/Ref/GaAs_by_hand.in b/4_Create/1_Crystal/Ref/GaAs_by_hand.in new file mode 100644 index 0000000..0ecd78b --- /dev/null +++ b/4_Create/1_Crystal/Ref/GaAs_by_hand.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = "scf", + prefix = "GaAs", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav=4 + A=4.05346620 + C=6.67955800 + nat = 4, + ntyp = 2, + ecutwfc = 50 + nbnd = 30 + occupations ='smearing' + degauss =0.01 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Ga 28.086 Ga.upf + As 28.086 As.upf +ATOMIC_POSITIONS {crystal} + Ga 0.66666667 0.33333333 0.49998900 + Ga 0.33333333 0.66666667 0.99998900 + As 0.66666667 0.33333333 0.87401100 + As 0.33333333 0.66666667 0.37401100 +K_POINTS {automatic} +8 8 6 0 0 0 + diff --git a/4_Create/1_Crystal/Ref/GaAs_by_hand_bands.in b/4_Create/1_Crystal/Ref/GaAs_by_hand_bands.in new file mode 100644 index 0000000..d360585 --- /dev/null +++ b/4_Create/1_Crystal/Ref/GaAs_by_hand_bands.in @@ -0,0 +1,37 @@ +&CONTROL + calculation = "bands", + prefix = "GaAs", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav=4 + A=4.05346620 + C=6.67955800 + nat = 4, + ntyp = 2, + ecutwfc = 50 + nbnd = 35 +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Ga 28.086 Ga.upf + As 28.086 As.upf +ATOMIC_POSITIONS {crystal} + Ga 0.66666667 0.33333333 0.49998900 + Ga 0.33333333 0.66666667 0.99998900 + As 0.66666667 0.33333333 0.87401100 + As 0.33333333 0.66666667 0.37401100 +K_POINTS {crystal_b} +4 +0.0000000000 0.0000000000 0.0000000000 8 +0.5000000000 0.0000000000 0.0000000000 8 +0.3333333333 0.3333333333 0.0000000000 8 +0.0000000000 0.0000000000 0.0000000000 1 + diff --git a/4_Create/1_Crystal/Ref/GaAs_by_hand_bands.png b/4_Create/1_Crystal/Ref/GaAs_by_hand_bands.png new file mode 100644 index 0000000..5710b01 Binary files /dev/null and b/4_Create/1_Crystal/Ref/GaAs_by_hand_bands.png differ diff --git a/4_Create/1_Crystal/Ref/GaAs_mp-8883_conventional_standard.cif b/4_Create/1_Crystal/Ref/GaAs_mp-8883_conventional_standard.cif new file mode 100644 index 0000000..dfe7bcf --- /dev/null +++ b/4_Create/1_Crystal/Ref/GaAs_mp-8883_conventional_standard.cif @@ -0,0 +1,30 @@ +# generated using pymatgen +data_GaAs +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.05346620 +_cell_length_b 4.05346620 +_cell_length_c 6.67955800 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 120.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural GaAs +_chemical_formula_sum 'Ga2 As2' +_cell_volume 95.04548032 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + Ga Ga0 1 0.66666667 0.33333333 0.49998900 1 + Ga Ga1 1 0.33333333 0.66666667 0.99998900 1 + As As2 1 0.66666667 0.33333333 0.87401100 1 + As As3 1 0.33333333 0.66666667 0.37401100 1 diff --git a/4_Create/1_Crystal/Ref/GaAs_structures.png b/4_Create/1_Crystal/Ref/GaAs_structures.png new file mode 100644 index 0000000..829c04c Binary files /dev/null and b/4_Create/1_Crystal/Ref/GaAs_structures.png differ diff --git a/4_Create/1_Crystal/Ref/PWscf.zip b/4_Create/1_Crystal/Ref/PWscf.zip new file mode 100644 index 0000000..cc8d771 Binary files /dev/null and b/4_Create/1_Crystal/Ref/PWscf.zip differ diff --git a/4_Create/1_Crystal/Ref/bands.in b/4_Create/1_Crystal/Ref/bands.in new file mode 100644 index 0000000..5e5d86d --- /dev/null +++ b/4_Create/1_Crystal/Ref/bands.in @@ -0,0 +1,6 @@ +&bands + prefix = "GaAs", + outdir='./tmp' + filband='GaAs-bands.dat' + lsym=.false. + / diff --git a/4_Create/1_Crystal/Ref/gaas_matproj.png b/4_Create/1_Crystal/Ref/gaas_matproj.png new file mode 100644 index 0000000..464328a Binary files /dev/null and b/4_Create/1_Crystal/Ref/gaas_matproj.png differ diff --git a/4_Create/README.md b/4_Create/README.md new file mode 100644 index 0000000..e772714 --- /dev/null +++ b/4_Create/README.md @@ -0,0 +1,10 @@ +# Setting up calculations for arbitary materials (4_Create) +Here we will learn how to set-up and run calculations for arbitary materials, knowing only the basic structure. These lessons make use of the previous tutorials, so are quite advanced. + +## Purpose + 1. Design a molecule from scratch and compute its electronic properties. + 2. Use modern databases and tools to design and compute a difficult crystalline material. + +## Running the exercise + 1. Run the exercises in the folder [0_Molecule](0_Molecule). + 2. Run the exercises in the folder [1_Crystal](1_Crystal). diff --git a/5_Al_surface/0_bulk/README.md b/5_Al_surface/0_bulk/README.md new file mode 100644 index 0000000..794d650 --- /dev/null +++ b/5_Al_surface/0_bulk/README.md @@ -0,0 +1,153 @@ +# Bulk Al convergence + +Before we focus on the Al surface we have first to determine the correct cutoff and lattice parameters for bulk Al. +The order of operations is the same as for bulk Si or 2D graphene: +- Set up an input file with "reasonable" parameters +- Kinetic energy cutoff +- K-points and smearing +- Determine the lattice parameter + +## Input file + +A sample input file is given in `al.scf.in`. We choose a soft GGA (PBE) pseudopotential from the SSSP 1.3.0 library, `Al.pbe-n-kjpaw_psl.1.0.0.UPF`. Bulk aluminium has a one-atom FCC structure, so we choose 'ibrav=2` like for silicon. We take the experimental lattice parameter of 4.05 A and a small 4x4x4 k-point grid shifted from the origin (advised for metals), with a moderate smearing parameter of 0.01Ry. + ``` + &CONTROL + calculation = "scf", + prefix = "Al_bulk", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + verbosity = "high" + / + &SYSTEM + ibrav = 2, + celldm(1) = 7.652448 + nat = 1, + ntyp = 1, + ecutwfc = 20 + ecutrho = 200 + nbnd = 5 + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.01D0, + / + &ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , + / + ATOMIC_SPECIES + Al 26.98 Al.pbe-n-kjpaw_psl.1.0.0.UPF + ATOMIC_POSITIONS {alat} + Al 0.00 0.00 0.00 + K_POINTS {automatic} + 4 4 4 1 1 1 + ``` + +## Kinetic energy cutoff + +Since we already know how to compute `ecutwfc` by hand, we will just run a simple script. Note that since the pseudopotential is PAW type, we also have to explicitly define `ecutrho`, which is typically about 4-12 times `ecutwfc`. This multiplicative factor is called the "dual". Let's run convergence tests for ecutwfc at several values of the dual, i.e. `ecutrho = dual*ecutwfc`. + + ``` + % ./Scripts/run_ecut + % ./Scripts/run_plots + ``` + If the `run_plots` doesn't create the plots directly, load the generated gnuplot scripts inside `gnuplot` + ``` + % gnuplot + % gnuplot> load "plot-energy-script.gnu" + ``` + ![Total energy vs kinetic energy cutoff](Ref/Etot_vs_Ecut-script.dat.png?raw=true "Total energy vs kinetic energy cutoff") + + From the convergence plot we identify a well converged value for `ecutwfc=20` Ry, and a dual of 8. + +## K-point convergence + Here we follow the same scheme as for 2D graphene. Note that the convergence with smearing and k-points is somewhat different for this simple metal in comparison with the semi-metal graphene. + ``` + % ./Scripts/run_kpoints + % ./Scripts/run_smearing + % ./Scripts/run_smearing_plots + ``` + ![Total energy vs k-points shift](Ref/Etot_vs_kgrid-script.dat.png?raw=true "Total energy vs k-points shift") + + First we verify that a shifted grid gives better convergence behaviour. + + ![Total energy vs k-points and smearing](Ref/smearing-script-new.png?raw=true "Total energy vs k-points and smearing") + + Second, we identify a (shifted) grid of 8x8x8 and smearing of 0.05Ry as being well converged for bulk Al if we use the marzari-vanderbilt smearing. + +## Variable cell relaxation + +Finally, we compute the lattice constant, using the converged parameters. The most convenient way to do this is with `vc-relax`. Modify the 'al.scf.in' file to run a vc-relax calculation for a bulk FCC cell. Since we only want to modify alat, and keep angles fixed, it would be useful to choose `cell_dofree = 'volume'`; however this is not allowed for `ibrav=2`. Let's choose `cell_dofree = 'ibrav'` instead. This has the added benefit of printing the updated celldm(1) at each step. + ``` + % cp al.scf.in al.vc-relax.in0 + % vi al.vc-relax.in0 # update parameters and add vc-relax + % cat al.vc-relax.in0 + &CONTROL + calculation = "vc-relax", + [...] + &SYSTEM + ibrav = 2, + celldm(1) = 7.652448 ! first attempt + ecutwfc = 20 + ecutrho = 160 + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, + [...] + &IONS + / + &CELL + cell_dofree='ibrav' + / + [...] + K_POINTS {automatic} + 8 8 8 1 1 1 + ``` + Run the calculation and determine the new lattice parameter: + ``` + % pw.x < al.vc-relax.in0 > al.vc-relax.out0 + % grep "celldm(1)" al.vc-relax.out0 + celldm(1)= 7.652448 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(1) = 7.64303940 + celldm(1) = 7.62892650 + celldm(1) = 7.62892650 + celldm(1)= 7.652448 celldm(2)= 0.000000 celldm(3)= 0.000000 + ``` + In case `celldm(1)` is not written in the output, you could also determine the final value of "celldm(1)" by looking at the CELL_PARAMETERS: + ``` + % grep -A4 CELL_PARAMETERS al.vc-relax.out0 + [...] + CELL_PARAMETERS (alat= 7.65244800) + -0.498463139 0.000000000 0.498463139 + 0.000000000 0.498463139 0.498463139 + -0.498463139 0.498463139 0.000000000 + % bc -l + >>> 7.65244800*0.498463139*2 + 7.6289265 + ``` + or by calculating the cell length graphically within xcrysden + ``` + % xcrysden --pwo al.vc-relax.out0 + ``` + In any case, we arrive at a value of `celldm(1) = 7.6289265`. + + It is good practice with `vc-relax` to run it again 1-2 times to make sure the value is converged. Plug this new value into the input file and run it again: + ``` + % cp al.vc-relax.in0 al.vc-relax.in1 # update celldm(1)=7.6289265 + % pw.x < al.vc-relax.in1 > al.vc-relax.out1 + % grep "celldm(1)" al.vc-relax.out1 + celldm(1)= 7.628927 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(1) = 7.62892650 + celldm(1)= 7.628927 celldm(2)= 0.000000 celldm(3)= 0.000000 + ``` + The calculation is thus converged at a value of alat = 7.6289 au = 4.0371 A. + + In summary, for bulk aluminium and Al.pz-vbc.UPF : + ``` + ecutwfc = 20 Ry + k-point grid = 8x8x8 shifted + smearing = 0.05 Ry, Marzari-Vanderbilt + alat = 4.0371 A, 7.6289 bohr + ``` + + +### When you have completed this tutorial, you can move on to [1_surface: Al(001) surface](../1_surface) diff --git a/5_Al_surface/0_bulk/Ref/Al.pbe-n-kjpaw_psl.1.0.0.UPF b/5_Al_surface/0_bulk/Ref/Al.pbe-n-kjpaw_psl.1.0.0.UPF new file mode 100644 index 0000000..f0389b3 --- /dev/null +++ b/5_Al_surface/0_bulk/Ref/Al.pbe-n-kjpaw_psl.1.0.0.UPF @@ -0,0 +1,18497 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.1 + Author: ADC + Generation date: 10Oct2014 + Pseudopotential type: PAW + Element: Al + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 29. Ry + Suggested minimum cutoff for charge density: 143. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 3S 1 0 2.00 1.700 1.900 -0.569826 + 3P 2 1 1.00 1.700 2.000 -0.199338 + Generation configuration: + 3S 1 0 2.00 1.700 1.900 -0.569824 + 3S 1 0 0.00 1.700 1.900 6.000000 + 3P 2 1 1.00 1.700 2.000 -0.199338 + 3P 2 1 0.00 1.700 2.000 3.500000 + 3D 3 2 0.00 1.700 1.900 0.100000 + 3D 3 2 0.00 1.700 1.900 0.300000 + + Pseudization used: troullier-martins + + &input + title='Al', + zed=13., + rel=1, + config='[Ne] 3s2 3p1 3d-1', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='Al.pbe-n-kjpaw_psl.1.0.0.UPF', + author='ADC', + lloc=-1, + rcloc=1.9, + which_augfun='PSQ', + rmatch_augfun_nc=.true., + nlcc=.true., + new_core_ps=.true., + rcore=1.8, + tm=.true. + / +6 +3S 1 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index 0000000..75b4f5d --- /dev/null +++ b/5_Al_surface/0_bulk/Ref/O.pbe-n-kjpaw_psl.0.1.UPF @@ -0,0 +1,9804 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Author: Lorenzo Paulatto, modified by ADC + Generation date: 10Apr2014 + Pseudopotential type: PAW + Element: O + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 47. Ry + Suggested minimum cutoff for charge density: 187. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 1.3000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2S 1 0 2.00 1.000 1.350 -1.761148 + 2P 2 1 4.00 1.000 1.350 -0.663753 + Generation configuration: + 2S 1 0 2.00 1.000 1.350 -1.761143 + 2S 1 0 0.00 1.000 1.350 0.050000 + 2P 2 1 4.00 1.000 1.350 -0.663747 + 2P 2 1 0.00 1.000 1.350 0.050000 + 3D 3 2 -2.00 1.300 1.300 0.150000 + + Pseudization used: troullier-martins + + &input + title='O', + zed=8, + rel=1, + config='[He] 2s2 2p4 3d-2', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='O.pbe-n-kjpaw_psl.0.1.UPF', + author='Lorenzo Paulatto, modified by ADC', + lloc=2, + which_augfun='BESSEL', + rmatch_augfun=1.20, + nlcc=.true., + new_core_ps=.true., + rcore=0.7, + tm=.true. + lgipaw_reconstruction=.true. + use_paw_as_gipaw=.true. + / 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tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 7.652448 ! first attempt + nat = 1, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +&IONS +/ +&CELL + cell_dofree='ibrav' +/ +ATOMIC_SPECIES + Al 28.086 Al.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS {alat} + Al 0.00 0.00 0.00 +K_POINTS {automatic} +8 8 8 1 1 1 diff --git a/5_Al_surface/0_bulk/Ref/al.vc-relax.in1 b/5_Al_surface/0_bulk/Ref/al.vc-relax.in1 new file mode 100644 index 0000000..5e12968 --- /dev/null +++ b/5_Al_surface/0_bulk/Ref/al.vc-relax.in1 @@ -0,0 +1,37 @@ +&CONTROL + calculation = "vc-relax", + prefix = "Al_bulk", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + verbosity = "high" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, +! celldm(1) = 7.652448 ! first attempt + celldm(1) = 7.62892650 ! second attempt + nat = 1, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +&IONS +/ +&CELL + cell_dofree='ibrav' +/ +ATOMIC_SPECIES + Al 28.086 Al.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS {alat} + Al 0.00 0.00 0.00 +K_POINTS {automatic} +8 8 8 1 1 1 diff --git a/5_Al_surface/0_bulk/Ref/smearing-script-new.png b/5_Al_surface/0_bulk/Ref/smearing-script-new.png new file mode 100644 index 0000000..a21f907 Binary files /dev/null and b/5_Al_surface/0_bulk/Ref/smearing-script-new.png differ diff --git a/5_Al_surface/0_bulk/Scripts/run_ecut b/5_Al_surface/0_bulk/Scripts/run_ecut new file mode 100755 index 0000000..6747855 --- /dev/null +++ b/5_Al_surface/0_bulk/Scripts/run_ecut @@ -0,0 +1,82 @@ +#!/usr/bin/env bash +#Every 1st line of a bas script start with #! followed by the shell that should run the script + +source ../../ENVIRONMENT_VARIABLES #Load variables/code present in a different file +echo "BIN_DIR:" $BIN_DIR #echo -> print a string to the stdout + #$NAME -> recal the value of a variable of name NAME +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +# Prepare the files to be plotted +SAVE=Etot_vs_Ecut-script.dat #NAME=something assign a variable of name NAME and value something (can be a string ora number) + #!!!!!! There must be no spaces when assigning variable +echo -e "# Ecut(Ry)\tEnergy(Ry)" > $SAVE + +# Loop over dual +for dual in 4 8 12; do #for NAME in LIST; do ... done + +# Loop over cutoff energies +for ecut in 5 10 15 20 25 30 40 50 60; do + +ecutrho=`echo " $ecut * $dual " | bc -l` +IN=al_script.scf.in +OUT=al_script.scf.out_Ecut${ecut}_dual${dual} + +echo "Cutoffs: $ecut and $dual $ecutrho" + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "Al_bulk", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + verbosity = "high" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 7.652448 + nat = 1, + ntyp = 1, + ecutwfc = $ecut + ecutrho = $ecutrho + nbnd = 5 + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.01D0, +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Al 28.086 Al.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS {alat} + Al 0.00 0.00 0.00 +K_POINTS {automatic} +8 8 8 1 1 1 +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +echo -e "$ecut\t\t$dual\t\t$ENERGY" >> $SAVE + +done # end of main loop over cutoff energy +echo "" >> $SAVE +echo "" >> $SAVE + +done # loop over dual + +echo "Run completed at: " `date` +echo "Now run the run_plots script" + diff --git a/5_Al_surface/0_bulk/Scripts/run_ecut_plots b/5_Al_surface/0_bulk/Scripts/run_ecut_plots new file mode 100755 index 0000000..9325b9d --- /dev/null +++ b/5_Al_surface/0_bulk/Scripts/run_ecut_plots @@ -0,0 +1,76 @@ +#!/usr/bin/env bash + +SAVE=Etot_vs_Ecut-script.dat + +#Print a gnuplot script to plot the 2 column files +cat > plot-energy-script.gnu < $SAVE0 +echo -e "# N(NxNxN 111 grid) NKTOT energy(Ry)" > $SAVE1 + +for offset in 1 0; do +for grid in 2 4 6 8 10 12 16; do + +klist="$grid $grid $grid $offset $offset $offset" +echo $klist + +IN=al_script.scf.in +OUT=al_script.scf.out_k${grid}_${offset} + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "Al_bulk", + pseudo_dir = "$PSEUDO_DIR", + outdir = "$TMP_DIR", + restart_mode = "from_scratch" + verbosity = "high" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 7.652448 + nat = 1, + ntyp = 1, + ecutwfc = 20 + nbnd = 5 + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.01D0, +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Al 28.086 Al.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS {alat} + Al 0.00 0.00 0.00 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +#KPOINTS=`cat $OUT | grep 'number of k points' | tr -dc '0-9,-.'` +KPOINTS=`cat $OUT | grep 'number of k points' | awk '{print $5}'` + +echo -e "$grid\t\t$KPOINTS\t\t$ENERGY" >> $SAVE${offset} + +done + +done +echo "Run completed at: " `date` +echo "Now launch the run_plots script." + +exit + + + + diff --git a/5_Al_surface/0_bulk/Scripts/run_kpoints_plots b/5_Al_surface/0_bulk/Scripts/run_kpoints_plots new file mode 100755 index 0000000..4f9d4cb --- /dev/null +++ b/5_Al_surface/0_bulk/Scripts/run_kpoints_plots @@ -0,0 +1,40 @@ +#!/usr/bin/env bash + +SAVE=Etot_vs_kgrid-script.dat +SAVE0="${SAVE}0" +SAVE1="${SAVE}1" + +cat > plot-script.gnu < $SAVE + +# Loop over sigma (smearing) +for sigma in 0.003 0.01 0.05 0.1 0.2; do + +# Loop over k-point grid +#for grid in 3 6 9 12 15; do +for grid in 2 4 6 8 10 12 16; do + +klist="$grid $grid $grid 1 1 1" +echo $klist + +IN=al_script.scf.in +OUT=al_script_new.scf.out_k${grid}_g${sigma}_${smearing} + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "Al_bulk", + pseudo_dir = "../../Pseudo", + outdir = "./tmp", + restart_mode = "from_scratch" + verbosity = "high" + tprnfor = .true. + wf_collect=.true. +/ +&SYSTEM + ibrav = 2, + celldm(1) = 7.652448 + nat = 1, + ntyp = 1, + ecutwfc = 20 + ecutrho = 200 + nbnd = 5 + occupations = 'smearing' , + degauss = $sigma , + smearing = '$smearing' , +/ +&ELECTRONS + conv_thr = 1.D-8, + mixing_beta = 0.7D0 , +/ +ATOMIC_SPECIES + Al 28.086 Al.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS {alat} + Al 0.00 0.00 0.00 +K_POINTS {automatic} +$klist +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +KPOINTS=`cat $OUT | grep 'number of k points' | awk '{print $5}'` + +klabel="${grid}x${grid}x1" +echo -e "$sigma\t$grid\t\t$klabel\t\t$KPOINTS\t\t$ENERGY" >> $SAVE + +done +echo -e " " >> $SAVE +echo -e " " >> $SAVE +done +done +echo "Run completed at: " `date` +#echo "Now launch the run_plots script." + +exit + + + + diff --git a/5_Al_surface/0_bulk/Scripts/run_smearing_plots b/5_Al_surface/0_bulk/Scripts/run_smearing_plots new file mode 100755 index 0000000..ff51c58 --- /dev/null +++ b/5_Al_surface/0_bulk/Scripts/run_smearing_plots @@ -0,0 +1,67 @@ +#!/usr/bin/env bash + +SAVE=smearing-script-new + +#Print a gnuplot script to plot the 2 column files +##!/usr/bin/gnuplot +cat > plot-smearing-script-new.gnu < + +## Input file + +To create the atomic positions for a surface slab, it is easy if you have the right software. Even common free AI tools will prepare an input for you. In principle, one can use VESTA, or the CrystalToolKit at Materials Project. + +A sample input file of a (3x3) surface supercell formed from bulk-truncated Al(001) is presented in `al001_3x3_unrelaxed.in`. It is a thin slab with four atomic layers. +For simplicity we will use `ibrav=0` and CELL_PARAMETERS. +Most other parameters will be those we determined for bulk Al: pseudopotential, cutoff, dual, smearing, lattice constant. + +For the (001) surface, the surface lattice constant is 1/sqrt(2) times the bulk one (demonstrate this!). Thus, we use A = 2.8546 = 4.0371/1.41421 to define `alat`. It is particular convenient to define the atomic positions in the slab in terms of this factor: note the z-values of Al planes are multiples of sqrt(2), and the CELL_PARAMETERS and (x,y) coordinates are integers. + + ``` + &CONTROL + calculation = "relax", + pseudo_dir = "../../Pseudo", + prefix = "Al" + outdir = "./tmp", + / + &SYSTEM + nosym = .false. + ibrav = 0, + A = 2.8546 + nat = 36, + ntyp = 1, + ecutwfc = 20.D0, + ecutrho = 160.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, + / + &ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , + / + &IONS + bfgs_ndim = 3, + / + CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 + ATOMIC_SPECIES + Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF + ATOMIC_POSITIONS alat + Al 0.00000000 0.00000000 0.00000000 0 0 0 + Al 0.00000000 1.00000000 0.00000000 0 0 0 + [...] + Al 1.50000000 1.50000000 0.707106769 0 0 0 + Al 1.50000000 2.50000000 0.707106769 0 0 0 + [...] + Al 2.50000000 1.50000000 0.707106769 0 0 0 + Al 2.50000000 2.50000000 0.707106769 0 0 0 + Al 0.00000000 0.00000000 1.41421354 0 0 1 + Al 0.00000000 1.00000000 1.41421354 0 0 1 + [...] + Al 2.50000000 0.500000000 2.12132025 0 0 1 + Al 2.50000000 1.50000000 2.12132025 0 0 1 + Al 2.50000000 2.50000000 2.12132025 0 0 1 + K_POINTS {automatic} + 4 4 1 1 1 0 + ``` + Notice we also add a few new keywords, such as: `mixing_mode = 'local-TF'`, which is good for surfaces. + +## Geometry optimization + +When a surface is cleaved, the atoms will reconstruct or relax into new positions. For the Ag(001) case, the outer layers of the slab shift slightly outwards into the vacuum. We can perform a geometry optimization with `relax` to determine the equilibrium positions. + +In principle it would be more efficient to do this for a (1x1) cell, and then construct a (3x3) cell from the relaxed positions. For the sake of brevity we will run the relaxation on the (3x3) cell. + +For surface simulations it is very common to keep some atomic layers fixed at their 'bulk' positions. Here we have fixed the backmost two layers (0 0 0), and allow the topmost layers to move along z only (0 0 1). + +One convergence parameter we have to check are the k-points. Again in principle one could work out the equivalent grid as used for the bulk Al calculations. However, it's just as easy to check convergence in a systematic manner as before. + +Lets run the relaxation for a small k-point grid. Launch the job in the background (&), redirect the output to a file (in the background >&), and check it periodically without using an editor. + ``` + % mpirun -np 4 pw.x < al001_3x3_unrelaxed.in >& al001_3x3.out_221 & + % tail -f al001_3x3.out_221 <- show last lines of file in real time + % grep scf al001_3x3.out_221 <- see how the SCF runs are going + [...] + % grep "Total force" al001_3x3.out_221 <- see how the forces are changing + Total force = 0.057686 Total SCF correction = 0.000066 + Total force = 0.050226 Total SCF correction = 0.000076 + Total force = 0.042034 Total SCF correction = 0.000040 + Total force = 0.029918 Total SCF correction = 0.000006 + Total force = 0.011782 Total SCF correction = 0.000025 + Total force = 0.008026 Total SCF correction = 0.000031 + Total force = 0.011228 Total SCF correction = 0.000050 + Total force = 0.009587 Total SCF correction = 0.000036 + Total force = 0.007216 Total SCF correction = 0.000041 + Total force = 0.003680 Total SCF correction = 0.000003 + Total force = 0.000098 Total SCF correction = 0.000018 + Total force = 0.000092 Total SCF correction = 0.000002 + % grep -B1 "End final" al001_3x3.out_221 + Al 2.4999998497 2.4999998497 2.1490018710 0 0 1 + End final coordinates + ``` + Thus the outermost layer expands from z=2.12 (initial position) to 2.149 (alat units). + + + Repeat the process for denser k-point grids. Here, we can save a lot of time by restarting from a previous calculation. + ``` + restart_mode = 'restart' + [...] + startingpot = 'file' + startingwfc = 'atomic' + ``` + + At some point, the BFGS relaxations will terminate immediately at 0 steps, indicating that convergence with respect to k-points is reached. + + +### When you have completed this tutorial, you can move on to [2_O_atom: O atom](../2_O_atom) diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_12121110 b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_12121110 new file mode 100644 index 0000000..3e576c2 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_12121110 @@ -0,0 +1,821 @@ + + Program PWSCF v.6.7MaX starts on 14May2025 at 15:29: 7 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 32 processor cores + Number of MPI processes: 4 + Threads/MPI process: 8 + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + Reading input from al001_3x3_test.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Found symmetry operation: I + ( 0.0000 0.3333 0.0000) + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1047 416 117 135019 34125 5021 + Max 1048 418 119 135026 34130 5025 + Sum 4189 1669 473 540087 136511 20089 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0555556 + k( 2) = ( 0.0138889 0.0416667 0.0000000), wk = 0.1111111 + k( 3) = ( 0.0138889 0.0694444 0.0000000), wk = 0.1111111 + k( 4) = ( 0.0138889 0.0972222 0.0000000), wk = 0.1111111 + k( 5) = ( 0.0138889 0.1250000 0.0000000), wk = 0.1111111 + k( 6) = ( 0.0138889 0.1527778 0.0000000), wk = 0.1111111 + k( 7) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0555556 + k( 8) = ( 0.0416667 0.0694444 0.0000000), wk = 0.1111111 + k( 9) = ( 0.0416667 0.0972222 0.0000000), wk = 0.1111111 + k( 10) = ( 0.0416667 0.1250000 0.0000000), wk = 0.1111111 + k( 11) = ( 0.0416667 0.1527778 0.0000000), wk = 0.1111111 + k( 12) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0555556 + k( 13) = ( 0.0694444 0.0972222 0.0000000), wk = 0.1111111 + k( 14) = ( 0.0694444 0.1250000 0.0000000), wk = 0.1111111 + k( 15) = ( 0.0694444 0.1527778 0.0000000), wk = 0.1111111 + k( 16) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0555556 + k( 17) = ( 0.0972222 0.1250000 0.0000000), wk = 0.1111111 + k( 18) = ( 0.0972222 0.1527778 0.0000000), wk = 0.1111111 + k( 19) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0555556 + k( 20) = ( 0.1250000 0.1527778 0.0000000), wk = 0.1111111 + k( 21) = ( 0.1527778 0.1527778 0.0000000), wk = 0.0555556 + + Dense grid: 540087 G-vectors FFT dimensions: ( 75, 75, 200) + + Smooth grid: 136511 G-vectors FFT dimensions: ( 48, 48, 125) + + Estimated max dynamical RAM per process > 813.91 MB + + Estimated total dynamical RAM > 3.18 GB + + Initial potential from superposition of free atoms + + starting charge 107.91755, renormalised to 108.00000 + + negative rho (up, down): 2.512E-04 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 48.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 3.8 + + total cpu time spent up to now is 135.7 secs + + total energy = -1421.44356012 Ry + estimated scf accuracy < 1.82143162 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-03, avg # of iterations = 3.4 + + total cpu time spent up to now is 205.5 secs + + total energy = -1421.21093291 Ry + estimated scf accuracy < 1.22775654 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-03, avg # of iterations = 2.3 + + total cpu time spent up to now is 281.0 secs + + total energy = -1421.41212670 Ry + estimated scf accuracy < 0.27529754 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.55E-04, avg # of iterations = 3.6 + + total cpu time spent up to now is 354.9 secs + + total energy = -1421.46338480 Ry + estimated scf accuracy < 0.06150302 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.69E-05, avg # of iterations = 6.1 + + total cpu time spent up to now is 448.8 secs + + total energy = -1421.44718306 Ry + estimated scf accuracy < 0.11073774 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.69E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 519.1 secs + + total energy = -1421.45172944 Ry + estimated scf accuracy < 0.05491295 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.08E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.461E-02 0.000E+00 + + total cpu time spent up to now is 580.0 secs + + total energy = -1421.44367705 Ry + estimated scf accuracy < 0.05785941 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.08E-05, avg # of iterations = 2.0 + + negative rho (up, down): 4.331E-02 0.000E+00 + + total cpu time spent up to now is 649.4 secs + + total energy = -1421.44479869 Ry + estimated scf accuracy < 0.01002214 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.28E-06, avg # of iterations = 6.1 + + negative rho (up, down): 1.264E-02 0.000E+00 + + total cpu time spent up to now is 741.8 secs + + total energy = -1421.44943210 Ry + estimated scf accuracy < 0.01123537 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.28E-06, avg # of iterations = 3.2 + + negative rho (up, down): 5.404E-03 0.000E+00 + + total cpu time spent up to now is 813.4 secs + + total energy = -1421.44776946 Ry + estimated scf accuracy < 0.03279484 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.28E-06, avg # of iterations = 1.9 + + negative rho (up, down): 6.003E-04 0.000E+00 + + total cpu time spent up to now is 873.7 secs + + total energy = -1421.44569015 Ry + estimated scf accuracy < 0.01353104 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.28E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.749E-04 0.000E+00 + + total cpu time spent up to now is 945.2 secs + + total energy = -1421.44672829 Ry + estimated scf accuracy < 0.00082105 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.60E-07, avg # of iterations = 6.3 + + negative rho (up, down): 2.784E-04 0.000E+00 + + total cpu time spent up to now is 1047.5 secs + + total energy = -1421.44722774 Ry + estimated scf accuracy < 0.00064699 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.99E-07, avg # of iterations = 1.7 + + negative rho (up, down): 2.741E-04 0.000E+00 + + total cpu time spent up to now is 1107.5 secs + + total energy = -1421.44713917 Ry + estimated scf accuracy < 0.00087032 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.99E-07, avg # of iterations = 1.2 + + negative rho (up, down): 1.678E-04 0.000E+00 + + total cpu time spent up to now is 1164.8 secs + + total energy = -1421.44711488 Ry + estimated scf accuracy < 0.00027896 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.58E-07, avg # of iterations = 2.5 + + negative rho (up, down): 7.595E-05 0.000E+00 + + total cpu time spent up to now is 1228.3 secs + + total energy = -1421.44713058 Ry + estimated scf accuracy < 0.00003406 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.15E-08, avg # of iterations = 6.0 + + negative rho (up, down): 9.259E-05 0.000E+00 + + total cpu time spent up to now is 1333.4 secs + + total energy = -1421.44714504 Ry + estimated scf accuracy < 0.00000974 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.02E-09, avg # of iterations = 3.9 + + negative rho (up, down): 1.370E-04 0.000E+00 + + total cpu time spent up to now is 1402.0 secs + + total energy = -1421.44714570 Ry + estimated scf accuracy < 0.00000093 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 8.61E-10, avg # of iterations = 8.4 + + negative rho (up, down): 1.534E-04 0.000E+00 + + total cpu time spent up to now is 1511.7 secs + + total energy = -1421.44714966 Ry + estimated scf accuracy < 0.00000142 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 2.2 + + negative rho (up, down): 1.319E-04 0.000E+00 + + total cpu time spent up to now is 1575.2 secs + + total energy = -1421.44714977 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-10, avg # of iterations = 4.1 + + negative rho (up, down): 1.036E-04 0.000E+00 + + total cpu time spent up to now is 1642.5 secs + + End of self-consistent calculation + + k = 0.0139 0.0139 0.0000 ( 17137 PWs) bands (ev): + + -10.4830 -9.1585 -8.6486 -8.6486 -8.3176 -8.3176 -7.3383 -7.3383 + -7.0333 -7.0099 -7.0099 -6.8391 -6.5130 -6.5130 -6.1880 -5.5426 + -5.2328 -5.2328 -5.2192 -5.2192 -4.9082 -4.9082 -4.8970 -4.2599 + -3.4567 -3.1371 -3.1371 -2.9662 -2.9662 -2.8189 -2.4976 -2.4976 + -2.3085 -2.3085 -2.1577 -2.1577 -1.9386 -1.7008 -1.7008 -1.5176 + -1.5097 -1.5097 -1.2087 -1.0816 -1.0816 -0.7433 -0.4391 -0.4391 + -0.2984 -0.2819 -0.2818 -0.2399 -0.2088 -0.2088 0.0104 0.0457 + 0.0820 0.0820 0.2411 0.2411 0.2493 0.3750 0.3750 0.9875 + 0.9877 + + k = 0.0139 0.0417 0.0000 ( 17107 PWs) bands (ev): + + -10.4551 -9.1307 -8.9527 -8.6210 -8.2901 -7.9600 -7.6400 -7.3109 + -7.1388 -7.0058 -6.9826 -6.8118 -6.6552 -6.1609 -5.8399 -5.8371 + -5.5311 -5.5156 -5.2056 -4.8811 -4.8702 -4.5575 -4.5493 -4.2326 + -3.7506 -3.5746 -3.4300 -2.9404 -2.7923 -2.7739 -2.4756 -2.4711 + -2.3042 -2.2826 -2.1308 -1.9752 -1.9126 -1.8249 -1.7937 -1.6752 + -1.6683 -1.6638 -1.1804 -1.0563 -1.0141 -0.7343 -0.7074 -0.6005 + -0.5655 -0.4235 -0.3174 -0.2104 -0.1829 -0.1343 -0.1123 0.0527 + 0.1078 0.2813 0.3944 0.4000 0.4435 0.5686 0.7396 1.0121 + 1.1467 + + k = 0.0139 0.0694 0.0000 ( 17085 PWs) bands (ev): + + -10.3991 -9.2297 -9.0752 -8.5658 -8.2351 -7.9149 -7.5757 -7.4120 + -7.2561 -7.0842 -6.9509 -6.9279 -6.2743 -6.1109 -5.8030 -5.7858 + -5.7831 -5.4609 -5.1514 -4.8270 -4.4959 -4.1823 -4.1780 -4.1767 + -4.1596 -4.0186 -3.6971 -3.0406 -2.8889 -2.8854 -2.4920 -2.4224 + -2.4181 -2.2357 -2.2310 -2.1076 -2.0771 -1.8647 -1.8605 -1.6241 + -1.4984 -1.3432 -1.2405 -1.2340 -1.0059 -0.9938 -0.9919 -0.9642 + -0.7834 -0.7418 -0.6160 -0.1312 -0.0637 0.1079 0.1597 0.2149 + 0.2824 0.4500 0.5918 0.7004 0.7345 0.8508 0.9265 1.0683 + 1.1008 + + k = 0.0139 0.0972 0.0000 ( 17096 PWs) bands (ev): + + -10.3153 -9.4795 -8.9920 -8.4830 -8.1627 -8.1525 -7.6583 -7.3299 + -7.1739 -7.1653 -6.8686 -6.8460 -6.3553 -6.0481 -6.0295 -5.8682 + -5.3801 -5.0701 -5.0598 -4.7459 -4.7220 -4.2603 -4.0977 -4.0961 + -3.9382 -3.7806 -3.7805 -3.4420 -3.2825 -3.0133 -2.8119 -2.7270 + -2.3388 -2.1539 -2.0687 -2.0293 -1.9966 -1.7824 -1.7551 -1.7170 + -1.5587 -1.5478 -1.4864 -1.4750 -1.4266 -1.1995 -1.0082 -0.9308 + -0.9113 -0.8147 -0.2949 -0.2309 -0.0538 0.2070 0.2374 0.4183 + 0.5246 0.5287 0.7083 0.7241 0.8882 0.9693 1.0058 1.0639 + 1.1065 + + k = 0.0139 0.1250 0.0000 ( 17067 PWs) bands (ev): + + -10.2036 -9.7019 -8.8811 -8.3834 -8.3728 -8.0425 -7.8778 -7.5487 + -7.0645 -6.7589 -6.7368 -6.7288 -6.5731 -6.2664 -6.2467 -5.4506 + -5.2446 -4.9618 -4.9525 -4.6378 -4.6348 -4.4757 -4.1529 -3.9871 + -3.9785 -3.6926 -3.5069 -3.4986 -3.3786 -3.3510 -3.2057 -2.7098 + -2.2617 -2.2600 -2.2333 -2.0521 -1.9661 -1.9400 -1.8895 -1.7629 + -1.6785 -1.6114 -1.6098 -1.4465 -1.4104 -1.3014 -1.2129 -1.0024 + -0.8316 -0.5694 -0.4037 -0.2424 0.0491 0.0492 0.3408 0.4189 + 0.5083 0.6233 0.6950 0.8033 0.8333 1.0542 1.0835 1.2303 + 1.4347 + + k = 0.0139 0.1528 0.0000 ( 17041 PWs) bands (ev): + + -10.0641 -9.8968 -8.7427 -8.5768 -8.2351 -8.0701 -7.9051 -7.7405 + -6.9278 -6.7640 -6.6219 -6.6004 -6.4577 -6.4370 -6.2671 -5.7810 + -4.9686 -4.8265 -4.6644 -4.5029 -4.5015 -4.4866 -4.3412 -4.1872 + -4.0291 -3.8511 -3.7197 -3.6882 -3.2182 -2.9080 -2.9009 -2.7506 + -2.5831 -2.4459 -2.4325 -2.4278 -2.1019 -1.9448 -1.9263 -1.7779 + -1.7559 -1.5961 -1.5487 -1.3934 -1.3212 -1.1725 -1.1723 -0.8667 + -0.7137 -0.7091 -0.5654 -0.4138 -0.1506 0.1774 0.2861 0.3307 + 0.4698 0.6243 0.7454 0.8898 1.1363 1.2549 1.3487 1.4877 + 1.4968 + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4271 -9.1029 -8.9250 -8.9250 -7.9325 -7.9325 -7.6125 -7.6125 + -7.4393 -6.9784 -6.6279 -6.6279 -6.4586 -6.4586 -6.1380 -5.5039 + -5.5039 -5.4878 -5.1654 -5.1654 -4.5305 -4.5305 -4.2053 -4.2031 + -4.0453 -3.5485 -3.5485 -3.0840 -3.0840 -2.7470 -2.7470 -2.2783 + -2.2783 -2.2035 -2.2035 -2.1340 -1.8865 -1.7982 -1.7982 -1.7747 + -1.6435 -1.6435 -1.3100 -0.9537 -0.9537 -0.8482 -0.5746 -0.5746 + -0.5555 -0.3846 -0.3773 -0.3773 -0.2930 -0.2930 -0.1852 -0.1852 + 0.3710 0.4203 0.4203 0.5803 0.6098 0.8771 0.9285 1.0116 + 1.0116 + + k = 0.0417 0.0694 0.0000 ( 17091 PWs) bands (ev): + + -10.3712 -9.2020 -9.0474 -8.8697 -7.8873 -7.8775 -7.7132 -7.5576 + -7.5483 -6.9234 -6.7301 -6.5734 -6.4097 -6.2471 -6.0795 -5.7757 + -5.4496 -5.4347 -5.1135 -4.7898 -4.4765 -4.3140 -4.1554 -4.1507 + -4.1332 -3.8326 -3.4963 -3.3501 -3.0136 -2.8592 -2.7514 -2.7122 + -2.6932 -2.4349 -2.2266 -2.0263 -1.8344 -1.7686 -1.7447 -1.5940 + -1.5729 -1.4933 -1.4717 -1.1794 -0.9678 -0.7978 -0.7825 -0.7573 + -0.7162 -0.6344 -0.5227 -0.3398 -0.2443 -0.1345 -0.0517 0.3059 + 0.4281 0.4722 0.6051 0.6522 0.7263 0.8813 0.9024 0.9567 + 0.9624 + + k = 0.0417 0.0972 0.0000 ( 17092 PWs) bands (ev): + + -10.2874 -9.4517 -8.9643 -8.7867 -8.1351 -7.9601 -7.7952 -7.4753 + -7.1379 -6.9750 -6.8411 -6.6548 -6.4916 -6.0208 -5.8411 -5.6776 + -5.6750 -5.3681 -4.7150 -4.6954 -4.5564 -4.3956 -4.3900 -4.0689 + -3.7537 -3.5904 -3.4391 -3.4181 -3.4156 -3.2868 -3.2554 -2.6539 + -2.6126 -2.4436 -2.3175 -2.1491 -2.0241 -1.8112 -1.7564 -1.6645 + -1.5202 -1.4600 -1.3942 -1.3814 -1.2006 -0.9822 -0.8852 -0.8764 + -0.8696 -0.4451 -0.2720 -0.1718 -0.0822 -0.0636 -0.0587 0.2938 + 0.4805 0.4819 0.5499 0.6753 0.7817 0.9141 0.9916 1.1985 + 1.3431 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1757 -9.6741 -8.8534 -8.6762 -8.3558 -8.1801 -7.6855 -7.3656 + -7.1932 -6.8731 -6.7314 -6.7017 -6.3828 -6.2391 -5.8941 -5.4237 + -5.2595 -5.2455 -5.2177 -4.7723 -4.2933 -4.2879 -3.9824 -3.9598 + -3.9519 -3.8044 -3.7890 -3.4714 -3.3243 -3.3142 -3.0418 -2.8915 + -2.8536 -2.5394 -2.5052 -2.0463 -2.0240 -1.9137 -1.8977 -1.6598 + -1.6524 -1.5910 -1.5578 -1.4233 -1.1868 -1.0802 -1.0197 -0.9693 + -0.5433 -0.5168 -0.3418 -0.0764 0.0418 0.1116 0.2669 0.3247 + 0.3610 0.4401 0.4851 0.6535 0.7208 0.8354 1.1173 1.4687 + 1.7236 + + k = 0.0417 0.1528 0.0000 ( 17068 PWs) bands (ev): + + -10.0362 -9.8690 -8.7150 -8.5491 -8.5382 -8.3728 -7.5486 -7.3844 + -7.2286 -7.0644 -6.5945 -6.4304 -6.2468 -6.2400 -6.0839 -5.7541 + -5.1240 -4.9615 -4.9417 -4.7920 -4.4598 -4.3163 -4.1533 -3.9922 + -3.8507 -3.8238 -3.6610 -3.5053 -3.3910 -3.1851 -3.0341 -3.0312 + -2.8744 -2.5770 -2.4014 -2.3712 -2.2107 -2.1236 -1.9185 -1.7664 + -1.5227 -1.4560 -1.4246 -1.3674 -1.3047 -1.2653 -1.1680 -0.9933 + -0.5406 -0.2136 -0.1246 -0.0971 -0.0615 0.0403 0.1666 0.1757 + 0.3121 0.3147 0.6859 0.7829 0.9376 1.1294 1.1557 1.2479 + 1.6763 + + k = 0.0694 0.0694 0.0000 ( 17086 PWs) bands (ev): + + -10.3153 -9.1465 -9.1465 -8.9920 -7.9876 -7.8323 -7.8323 -7.4936 + -7.4936 -6.8685 -6.6821 -6.3499 -6.3499 -6.1928 -6.1928 -5.7212 + -5.7212 -5.0580 -5.0580 -4.7417 -4.5833 -4.1016 -4.1016 -4.0961 + -4.0803 -4.0803 -3.4648 -2.9982 -2.9982 -2.9765 -2.9764 -2.9596 + -2.9596 -2.8069 -2.8069 -1.9804 -1.8360 -1.7824 -1.7351 -1.7351 + -1.4183 -1.4183 -1.4064 -0.9200 -0.9200 -0.7613 -0.7052 -0.7052 + -0.6649 -0.6649 -0.5914 -0.4359 -0.3093 -0.3093 0.3524 0.3524 + 0.3751 0.3751 0.3826 0.7159 0.7782 0.7782 0.7832 1.0232 + 1.2561 + + k = 0.0694 0.0972 0.0000 ( 17078 PWs) bands (ev): + + -10.2315 -9.3961 -9.0634 -8.9088 -8.2351 -8.0800 -7.7498 -7.4115 + -7.0834 -6.9277 -6.7863 -6.5940 -6.1113 -5.9662 -5.9442 -5.7870 + -5.6396 -5.3000 -4.8262 -4.6568 -4.6422 -4.3466 -4.0211 -4.0143 + -4.0011 -3.6999 -3.5413 -3.3631 -3.2268 -3.2142 -3.2013 -3.0748 + -2.8787 -2.7287 -2.5808 -2.2751 -2.2070 -2.0749 -1.9589 -1.7043 + -1.4073 -1.3383 -1.0252 -0.9757 -0.9301 -0.8493 -0.8332 -0.6269 + -0.5884 -0.5444 -0.5232 -0.3436 -0.3160 -0.2267 0.1521 0.1599 + 0.2379 0.4210 0.7666 0.8561 0.8867 0.9659 1.0136 1.0354 + 1.3901 + + k = 0.0694 0.1250 0.0000 ( 17057 PWs) bands (ev): + + -10.1198 -9.6184 -8.9527 -8.7980 -8.4555 -8.3006 -7.6399 -7.3022 + -7.1464 -6.8114 -6.6766 -6.6474 -6.1845 -6.0027 -5.5308 -5.5157 + -5.5131 -5.3699 -5.1640 -5.0426 -4.2472 -4.0491 -3.9299 -3.9138 + -3.9054 -3.8986 -3.8958 -3.4349 -3.4243 -3.4172 -3.2710 -2.7958 + -2.7710 -2.6863 -2.6246 -2.5779 -2.2882 -2.1612 -2.1597 -1.8610 + -1.6004 -1.3591 -1.2317 -1.1347 -0.7704 -0.7576 -0.7548 -0.6176 + -0.5227 -0.4909 -0.4867 -0.4102 -0.2393 -0.0547 -0.0358 0.4817 + 0.5098 0.5879 0.6482 0.7724 0.8353 0.9328 0.9600 1.1993 + 1.4249 + + k = 0.0694 0.1528 0.0000 ( 17042 PWs) bands (ev): + + -9.9804 -9.8133 -8.8144 -8.6596 -8.6487 -8.4938 -7.5026 -7.3381 + -7.1656 -7.0020 -6.5397 -6.3756 -6.1859 -5.8672 -5.7048 -5.7002 + -5.3950 -5.2322 -5.0577 -4.8879 -4.5794 -4.4062 -3.7800 -3.7695 + -3.7683 -3.7645 -3.6201 -3.6074 -3.6066 -3.4951 -3.2943 -3.0492 + -2.8212 -2.6366 -2.4950 -2.4755 -2.3485 -2.3403 -2.2288 -1.7908 + -1.7157 -1.4706 -1.3152 -1.2502 -1.0988 -0.9397 -0.6475 -0.5263 + -0.3925 -0.3603 -0.2364 -0.2097 -0.1985 -0.0725 0.1368 0.2357 + 0.3639 0.5741 0.6153 0.7297 1.0017 1.0895 1.1925 1.2445 + 1.4534 + + k = 0.0972 0.0972 0.0000 ( 17068 PWs) bands (ev): + + -10.1477 -9.3129 -9.3129 -8.8257 -8.4831 -7.9974 -7.9974 -7.1738 + -7.0016 -7.0016 -6.7040 -6.1871 -6.1871 -5.8845 -5.8845 -5.7058 + -5.7058 -5.0696 -4.8977 -4.8977 -4.5624 -4.5624 -3.9564 -3.9326 + -3.7736 -3.7736 -3.6193 -3.6193 -3.2843 -3.2843 -3.1202 -3.1202 + -2.8188 -2.8188 -2.6898 -2.5047 -2.5047 -2.3143 -2.1347 -1.6262 + -1.3283 -1.3283 -0.9155 -0.8519 -0.8519 -0.7553 -0.7553 -0.7530 + -0.6436 -0.5464 -0.5464 -0.1606 -0.1606 -0.0753 0.0130 0.0130 + 0.0290 0.5314 1.0437 1.0437 1.0793 1.0861 1.0989 1.0989 + 1.2475 + + k = 0.0972 0.1250 0.0000 ( 17055 PWs) bands (ev): + + -10.0362 -9.5350 -9.2020 -8.7150 -8.7039 -8.2178 -7.8872 -7.3929 + -6.8926 -6.5945 -6.5659 -6.4037 -6.1026 -5.7755 -5.7549 -5.5976 + -5.2892 -5.2864 -5.1125 -5.0835 -4.4864 -4.4563 -4.2853 -3.9822 + -3.8238 -3.8188 -3.5476 -3.5120 -3.3359 -3.1912 -3.1794 -3.0312 + -3.0291 -3.0122 -2.7107 -2.5283 -2.3964 -2.3509 -2.2738 -1.7822 + -1.5223 -1.2230 -1.1086 -1.0566 -1.0011 -0.7530 -0.7478 -0.6582 + -0.6517 -0.4127 -0.2811 -0.2507 -0.1895 -0.0764 0.1478 0.3607 + 0.4434 0.5407 0.7571 0.8497 0.8915 1.1473 1.1790 1.3749 + 1.6136 + + k = 0.0972 0.1528 0.0000 ( 17044 PWs) bands (ev): + + -9.8968 -9.7297 -9.0634 -8.8974 -8.5767 -8.4109 -7.7497 -7.5849 + -6.7566 -6.5936 -6.4576 -6.2936 -6.1047 -5.6394 -5.6196 -5.4764 + -5.4626 -5.3009 -5.2980 -4.8178 -4.8073 -4.3260 -4.3240 -4.1658 + -4.0064 -3.6879 -3.5303 -3.5252 -3.3780 -3.2177 -3.1268 -3.0487 + -2.8923 -2.8775 -2.7417 -2.7160 -2.7096 -2.2693 -1.9508 -1.8710 + -1.4832 -1.4640 -1.3925 -1.2371 -1.0918 -0.9350 -0.6179 -0.5225 + -0.4622 -0.3682 -0.3497 0.0055 0.0183 0.0476 0.1078 0.1592 + 0.4414 0.5488 0.7754 0.9787 1.2068 1.2408 1.2678 1.2768 + 1.3482 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9246 -9.4239 -9.4239 -8.9250 -8.6043 -8.1075 -8.1075 -7.6124 + -6.4850 -6.4573 -6.4573 -5.9934 -5.9934 -5.9704 -5.9704 -5.5035 + -5.1817 -5.1817 -4.9763 -4.9763 -4.6998 -4.6998 -4.4967 -4.4967 + -3.7150 -3.7126 -3.7126 -3.2380 -3.2380 -3.2277 -3.2277 -3.1528 + -3.0848 -3.0848 -2.7426 -2.6076 -2.6076 -2.2376 -1.9029 -1.6772 + -1.6772 -1.4182 -1.2077 -1.2077 -1.0184 -0.9526 -0.9526 -0.8623 + -0.4864 -0.3085 -0.3085 -0.0145 0.1335 0.1565 0.1565 0.5218 + 0.5453 0.6104 0.6104 0.9525 0.9525 0.9766 1.3336 1.4119 + 1.4119 + + k = 0.1250 0.1528 0.0000 ( 17058 PWs) bands (ev): + + -9.7853 -9.6184 -9.2851 -9.1188 -8.4662 -8.3005 -7.9698 -7.8047 + -6.3483 -6.3218 -6.1844 -6.1594 -5.9967 -5.8572 -5.6938 -5.5123 + -5.5121 -5.0476 -5.0306 -4.8869 -4.8426 -4.6999 -4.6826 -4.2193 + -4.2189 -3.7413 -3.5802 -3.5793 -3.4218 -3.4168 -3.0926 -2.9520 + -2.9308 -2.7928 -2.7610 -2.6357 -2.4161 -2.1638 -2.1607 -1.6917 + -1.5464 -1.5209 -1.3897 -1.2885 -1.1876 -1.1331 -0.8227 -0.7443 + -0.6672 -0.4159 -0.1787 -0.0235 0.1092 0.4859 0.5445 0.5721 + 0.6152 0.6749 0.6898 0.8099 0.9218 1.0047 1.0807 1.2340 + 1.2850 + + k = 0.1528 0.1528 0.0000 ( 17034 PWs) bands (ev): + + -9.6462 -9.4794 -9.4794 -9.3129 -8.3281 -8.1626 -8.1626 -7.9973 + -6.2116 -6.0479 -6.0479 -5.8844 -5.8618 -5.8618 -5.7003 -5.7003 + -5.3780 -5.3780 -5.2174 -5.2174 -4.5659 -4.5659 -4.4055 -4.4055 + -4.0861 -4.0861 -3.9266 -3.9266 -3.4437 -3.2815 -3.2815 -3.1194 + -2.5034 -2.5034 -2.4418 -2.3450 -2.3450 -2.2890 -2.0322 -2.0322 + -1.8748 -1.8748 -1.2201 -1.1587 -1.0698 -1.0033 -1.0033 -0.9284 + -0.8479 -0.7850 0.2385 0.2385 0.3929 0.3929 0.4291 0.5700 + 0.6731 0.6731 0.7932 0.8266 0.8266 0.9253 1.1136 1.2808 + 1.2808 + + the Fermi energy is 0.0773 ev + +! total energy = -1421.44714974 Ry + + total all-electron energy = -17482.587287 Ry + estimated scf accuracy < 0.00000006 Ry + smearing contrib. (-TS) = -0.00112436 Ry + internal energy E=F+TS = -1421.44602538 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.68261642 Ry + hartree contribution = 796.02275294 Ry + xc contribution = -91.10104199 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.41404451 Ry + + convergence has been achieved in 21 iterations + + negative rho (up, down): 1.036E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00513154 + atom 2 type 1 force = 0.00000000 0.00000005 -0.00513185 + atom 3 type 1 force = 0.00000000 -0.00000005 -0.00513185 + atom 4 type 1 force = 0.00000005 0.00000000 -0.00513185 + atom 5 type 1 force = -0.00000007 -0.00000007 -0.00513173 + atom 6 type 1 force = -0.00000007 0.00000007 -0.00513173 + atom 7 type 1 force = -0.00000005 0.00000000 -0.00513185 + atom 8 type 1 force = 0.00000007 -0.00000007 -0.00513173 + atom 9 type 1 force = 0.00000007 0.00000007 -0.00513173 + atom 10 type 1 force = -0.00000022 -0.00000022 0.00518166 + atom 11 type 1 force = -0.00000009 0.00000000 0.00518159 + atom 12 type 1 force = -0.00000022 0.00000022 0.00518166 + atom 13 type 1 force = 0.00000000 -0.00000009 0.00518159 + atom 14 type 1 force = 0.00000000 0.00000000 0.00518121 + atom 15 type 1 force = 0.00000000 0.00000009 0.00518159 + atom 16 type 1 force = 0.00000022 -0.00000022 0.00518166 + atom 17 type 1 force = 0.00000009 0.00000000 0.00518159 + atom 18 type 1 force = 0.00000022 0.00000022 0.00518166 + atom 19 type 1 force = 0.00000000 0.00000000 0.00001342 + atom 20 type 1 force = 0.00000000 0.00000001 0.00001474 + atom 21 type 1 force = 0.00000000 -0.00000001 0.00001474 + atom 22 type 1 force = 0.00000001 0.00000000 0.00001474 + atom 23 type 1 force = -0.00000005 -0.00000005 0.00001543 + atom 24 type 1 force = -0.00000005 0.00000005 0.00001543 + atom 25 type 1 force = -0.00000001 0.00000000 0.00001474 + atom 26 type 1 force = 0.00000005 -0.00000005 0.00001543 + atom 27 type 1 force = 0.00000005 0.00000005 0.00001543 + atom 28 type 1 force = 0.00000035 0.00000035 -0.00006456 + atom 29 type 1 force = 0.00000007 0.00000000 -0.00006466 + atom 30 type 1 force = 0.00000035 -0.00000035 -0.00006456 + atom 31 type 1 force = 0.00000000 0.00000007 -0.00006466 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00006556 + atom 33 type 1 force = 0.00000000 -0.00000007 -0.00006466 + atom 34 type 1 force = -0.00000035 0.00000035 -0.00006456 + atom 35 type 1 force = -0.00000007 0.00000000 -0.00006466 + atom 36 type 1 force = -0.00000035 -0.00000035 -0.00006456 + + Total force = 0.000199 Total SCF correction = 0.000243 + SCF correction compared to forces is large: reduce conv_thr to get better values + + BFGS Geometry Optimization + Energy error = 0.0E+00 + Gradient error = 6.6E-05 + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4471497425 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +End final coordinates + + + + Writing output data file ./tmp/Al.save/ + + init_run : 35.75s CPU 48.78s WALL ( 1 calls) + electrons : 1190.08s CPU 1593.58s WALL ( 1 calls) + forces : 13.24s CPU 15.85s WALL ( 1 calls) + + Called by init_run: + wfcinit : 32.59s CPU 43.81s WALL ( 1 calls) + potinit : 1.74s CPU 2.15s WALL ( 1 calls) + hinit0 : 0.34s CPU 0.40s WALL ( 1 calls) + + Called by electrons: + c_bands : 945.32s CPU 1237.41s WALL ( 21 calls) + sum_band : 160.20s CPU 241.27s WALL ( 21 calls) + v_of_rho : 5.54s CPU 6.68s WALL ( 22 calls) + newd : 19.46s CPU 34.00s WALL ( 22 calls) + PAW_pot : 30.06s CPU 34.95s WALL ( 22 calls) + mix_rho : 31.26s CPU 42.15s WALL ( 21 calls) + + Called by c_bands: + init_us_2 : 13.35s CPU 15.06s WALL ( 924 calls) + cegterg : 897.92s CPU 1182.82s WALL ( 441 calls) + + Called by *egterg: + cdiaghg : 10.60s CPU 12.61s WALL ( 1991 calls) + h_psi : 657.70s CPU 900.04s WALL ( 2012 calls) + s_psi : 118.54s CPU 140.64s WALL ( 2012 calls) + g_psi : 0.75s CPU 1.10s WALL ( 1550 calls) + + Called by h_psi: + h_psi:calbec : 141.51s CPU 168.62s WALL ( 2012 calls) + vloc_psi : 392.08s CPU 582.79s WALL ( 2012 calls) + add_vuspsi : 122.88s CPU 147.15s WALL ( 2012 calls) + + General routines + calbec : 195.36s CPU 231.17s WALL ( 2537 calls) + fft : 5.39s CPU 6.73s WALL ( 295 calls) + ffts : 19.66s CPU 26.01s WALL ( 4939 calls) + fftw : 447.45s CPU 654.39s WALL ( 178325 calls) + interpolate : 0.51s CPU 0.75s WALL ( 22 calls) + + Parallel routines + fft_scatt_xy : 51.90s CPU 68.33s WALL ( 183559 calls) + fft_scatt_yz : 171.79s CPU 266.53s WALL ( 183559 calls) + + PWSCF : 20m39.41s CPU 27m39.26s WALL + + + This run was terminated on: 15:56:46 14May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_221110 b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_221110 new file mode 100644 index 0000000..6b7a2e0 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_221110 @@ -0,0 +1,612 @@ + + Program PWSCF v.6.7MaX starts on 20May2025 at 9:49:41 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 4 processor cores + Number of MPI processes: 4 + Threads/MPI process: 1 + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1047 416 109 135019 34125 4669 + Max 1048 418 110 135026 34130 4680 + Sum 4189 1669 437 540087 136511 18691 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 0.9999999 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 1.9999999 0.0000000 ) + 4 Al tau( 4) = ( 0.9999999 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 0.9999999 0.9999999 0.0000000 ) + 6 Al tau( 6) = ( 0.9999999 1.9999999 0.0000000 ) + 7 Al tau( 7) = ( 1.9999999 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 1.9999999 0.9999999 0.0000000 ) + 9 Al tau( 9) = ( 1.9999999 1.9999999 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071067 ) + 11 Al tau( 11) = ( 0.5000000 1.4999999 0.7071067 ) + 12 Al tau( 12) = ( 0.5000000 2.4999998 0.7071067 ) + 13 Al tau( 13) = ( 1.4999999 0.5000000 0.7071067 ) + 14 Al tau( 14) = ( 1.4999999 1.4999999 0.7071067 ) + 15 Al tau( 15) = ( 1.4999999 2.4999998 0.7071067 ) + 16 Al tau( 16) = ( 2.4999998 0.5000000 0.7071067 ) + 17 Al tau( 17) = ( 2.4999998 1.4999999 0.7071067 ) + 18 Al tau( 18) = ( 2.4999998 2.4999998 0.7071067 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.3971113 ) + 20 Al tau( 20) = ( 0.0000000 0.9999999 1.3969850 ) + 21 Al tau( 21) = ( 0.0000000 1.9999999 1.3969850 ) + 22 Al tau( 22) = ( 0.9999999 0.0000000 1.3969850 ) + 23 Al tau( 23) = ( 0.9999999 0.9999999 1.3970185 ) + 24 Al tau( 24) = ( 0.9999999 1.9999999 1.3970185 ) + 25 Al tau( 25) = ( 1.9999999 0.0000000 1.3969850 ) + 26 Al tau( 26) = ( 1.9999999 0.9999999 1.3970185 ) + 27 Al tau( 27) = ( 1.9999999 1.9999999 1.3970185 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1490019 ) + 29 Al tau( 29) = ( 0.5000000 1.4999999 2.1488312 ) + 30 Al tau( 30) = ( 0.5000000 2.4999998 2.1490019 ) + 31 Al tau( 31) = ( 1.4999999 0.5000000 2.1488312 ) + 32 Al tau( 32) = ( 1.4999999 1.4999999 2.1492298 ) + 33 Al tau( 33) = ( 1.4999999 2.4999998 2.1488312 ) + 34 Al tau( 34) = ( 2.4999998 0.5000000 2.1490019 ) + 35 Al tau( 35) = ( 2.4999998 1.4999999 2.1488312 ) + 36 Al tau( 36) = ( 2.4999998 2.4999998 2.1490019 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 2.0000000 + + Dense grid: 540087 G-vectors FFT dimensions: ( 75, 75, 200) + + Smooth grid: 136511 G-vectors FFT dimensions: ( 48, 48, 125) + + Estimated max dynamical RAM per process > 725.03 MB + + Estimated total dynamical RAM > 2.83 GB + + Initial potential from superposition of free atoms + + starting charge 107.91755, renormalised to 108.00000 + + negative rho (up, down): 2.478E-04 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 2.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + total cpu time spent up to now is 5.3 secs + + total energy = -1421.38460006 Ry + estimated scf accuracy < 2.32121442 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.15E-03, avg # of iterations = 5.0 + + total cpu time spent up to now is 7.6 secs + + total energy = -1421.05440321 Ry + estimated scf accuracy < 1.60379636 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 9.9 secs + + total energy = -1421.29061887 Ry + estimated scf accuracy < 0.74201292 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.87E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 12.3 secs + + total energy = -1421.41559928 Ry + estimated scf accuracy < 0.09304352 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.62E-05, avg # of iterations = 7.0 + + total cpu time spent up to now is 15.0 secs + + total energy = -1421.39702991 Ry + estimated scf accuracy < 0.17128952 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.62E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 17.4 secs + + total energy = -1421.40325916 Ry + estimated scf accuracy < 0.04302932 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 4.0 + + total cpu time spent up to now is 19.9 secs + + total energy = -1421.42812374 Ry + estimated scf accuracy < 0.13688254 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 5.0 + + total cpu time spent up to now is 22.3 secs + + total energy = -1421.46289927 Ry + estimated scf accuracy < 0.29599028 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 4.0 + + negative rho (up, down): 1.221E-02 0.000E+00 + + total cpu time spent up to now is 24.9 secs + + total energy = -1421.56974707 Ry + estimated scf accuracy < 0.81217823 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 5.0 + + negative rho (up, down): 6.064E-02 0.000E+00 + + total cpu time spent up to now is 27.5 secs + + total energy = -1421.83481028 Ry + estimated scf accuracy < 2.14958113 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 6.0 + + negative rho (up, down): 1.317E-02 0.000E+00 + + total cpu time spent up to now is 30.5 secs + + total energy = -1422.44095987 Ry + estimated scf accuracy < 5.36898209 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 13.0 + + negative rho (up, down): 1.224E-02 0.000E+00 + + total cpu time spent up to now is 34.9 secs + + total energy = -1423.26056963 Ry + estimated scf accuracy < 12.25881907 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 8.0 + + negative rho (up, down): 1.776E-01 0.000E+00 + + total cpu time spent up to now is 38.2 secs + + total energy = -1419.68018922 Ry + estimated scf accuracy < 20.22209845 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 20.0 + + negative rho (up, down): 1.563E-02 0.000E+00 + + total cpu time spent up to now is 42.7 secs + + total energy = -1421.38160334 Ry + estimated scf accuracy < 0.08087813 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-05, avg # of iterations = 4.0 + + negative rho (up, down): 2.556E-02 0.000E+00 + + total cpu time spent up to now is 45.5 secs + + total energy = -1421.39496054 Ry + estimated scf accuracy < 0.00219850 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 2.04E-06, avg # of iterations = 20.0 + + negative rho (up, down): 9.912E-03 0.000E+00 + + total cpu time spent up to now is 49.1 secs + + total energy = -1421.39554228 Ry + estimated scf accuracy < 0.00119458 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-06, avg # of iterations = 12.0 + + negative rho (up, down): 3.007E-03 0.000E+00 + + total cpu time spent up to now is 52.3 secs + + total energy = -1421.39562123 Ry + estimated scf accuracy < 0.00013269 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-07, avg # of iterations = 8.0 + + negative rho (up, down): 2.018E-04 0.000E+00 + + total cpu time spent up to now is 55.5 secs + + total energy = -1421.39563046 Ry + estimated scf accuracy < 0.00013459 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.002E-04 0.000E+00 + + total cpu time spent up to now is 58.4 secs + + total energy = -1421.39564791 Ry + estimated scf accuracy < 0.00001295 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-08, avg # of iterations = 5.0 + + negative rho (up, down): 3.691E-04 0.000E+00 + + total cpu time spent up to now is 61.6 secs + + total energy = -1421.39564940 Ry + estimated scf accuracy < 0.00001190 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-08, avg # of iterations = 2.0 + + negative rho (up, down): 2.231E-04 0.000E+00 + + total cpu time spent up to now is 64.3 secs + + total energy = -1421.39565126 Ry + estimated scf accuracy < 0.00000768 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.12E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.180E-04 0.000E+00 + + total cpu time spent up to now is 67.1 secs + + total energy = -1421.39565145 Ry + estimated scf accuracy < 0.00000523 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.84E-09, avg # of iterations = 1.0 + + negative rho (up, down): 8.208E-05 0.000E+00 + + total cpu time spent up to now is 69.5 secs + + total energy = -1421.39565118 Ry + estimated scf accuracy < 0.00000261 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-09, avg # of iterations = 2.0 + + negative rho (up, down): 9.429E-05 0.000E+00 + + total cpu time spent up to now is 72.7 secs + + total energy = -1421.39565118 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.81E-10, avg # of iterations = 9.0 + + negative rho (up, down): 1.190E-04 0.000E+00 + + total cpu time spent up to now is 76.0 secs + + total energy = -1421.39565140 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.96E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.014E-04 0.000E+00 + + total cpu time spent up to now is 78.2 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 17060 PWs) bands (ev): + + -10.2833 -9.2818 -9.2816 -8.8442 -8.2874 -7.8502 -7.8501 -7.3003 + -7.3001 -6.8628 -6.8231 -6.3219 -6.3219 -5.8846 -5.8844 -5.8399 + -5.8398 -4.9127 -4.9127 -4.8636 -4.4018 -4.3755 -4.3755 -3.9974 + -3.8976 -3.8976 -3.4376 -3.4374 -3.0244 -3.0243 -3.0076 -2.9782 + -2.9782 -2.9374 -2.9373 -2.1175 -2.0604 -2.0480 -2.0478 -1.6873 + -1.3015 -1.3014 -1.0662 -0.7990 -0.7990 -0.7617 -0.7615 -0.7579 + -0.7215 -0.5939 -0.5939 -0.3543 -0.3543 -0.2652 0.1005 0.1006 + 0.1696 0.6701 0.8038 0.8039 0.9795 0.9796 1.0913 1.0978 + 1.2011 + + the Fermi energy is -0.0762 ev + +! total energy = -1421.39565145 Ry + + total all-electron energy = -17482.535788 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = 0.03389064 Ry + internal energy E=F+TS = -1421.42954208 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1553.30459318 Ry + hartree contribution = 802.89884004 Ry + xc contribution = -91.17499777 Ry + ewald contribution = 668.58473613 Ry + one-center paw contrib. = -1248.43352730 Ry + + convergence has been achieved in 26 iterations + + negative rho (up, down): 1.014E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00817029 + atom 2 type 1 force = 0.00000000 -0.00000157 -0.00816911 + atom 3 type 1 force = 0.00000000 0.00000157 -0.00816911 + atom 4 type 1 force = -0.00000157 0.00000000 -0.00816911 + atom 5 type 1 force = 0.00000174 0.00000174 -0.00817059 + atom 6 type 1 force = 0.00000174 -0.00000174 -0.00817059 + atom 7 type 1 force = 0.00000157 0.00000000 -0.00816911 + atom 8 type 1 force = -0.00000174 0.00000174 -0.00817059 + atom 9 type 1 force = -0.00000174 -0.00000174 -0.00817059 + atom 10 type 1 force = -0.00000508 -0.00000508 0.00816356 + atom 11 type 1 force = 0.00000292 0.00000000 0.00815214 + atom 12 type 1 force = -0.00000508 0.00000508 0.00816356 + atom 13 type 1 force = 0.00000000 0.00000292 0.00815214 + atom 14 type 1 force = 0.00000000 0.00000000 0.00816360 + atom 15 type 1 force = 0.00000000 -0.00000292 0.00815214 + atom 16 type 1 force = 0.00000508 -0.00000508 0.00816356 + atom 17 type 1 force = -0.00000292 0.00000000 0.00815214 + atom 18 type 1 force = 0.00000508 0.00000508 0.00816356 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00001691 + atom 20 type 1 force = 0.00000000 -0.00000990 0.00002209 + atom 21 type 1 force = 0.00000000 0.00000990 0.00002209 + atom 22 type 1 force = -0.00000990 0.00000000 0.00002209 + atom 23 type 1 force = 0.00000635 0.00000635 0.00002057 + atom 24 type 1 force = 0.00000635 -0.00000635 0.00002057 + atom 25 type 1 force = 0.00000990 0.00000000 0.00002209 + atom 26 type 1 force = -0.00000635 0.00000635 0.00002057 + atom 27 type 1 force = -0.00000635 -0.00000635 0.00002057 + atom 28 type 1 force = 0.00000308 0.00000308 -0.00001383 + atom 29 type 1 force = 0.00000018 0.00000000 0.00001692 + atom 30 type 1 force = 0.00000308 -0.00000308 -0.00001383 + atom 31 type 1 force = 0.00000000 0.00000018 0.00001692 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00006335 + atom 33 type 1 force = 0.00000000 -0.00000018 0.00001692 + atom 34 type 1 force = -0.00000308 0.00000308 -0.00001383 + atom 35 type 1 force = -0.00000018 0.00000000 0.00001692 + atom 36 type 1 force = -0.00000308 -0.00000308 -0.00001383 + + Total force = 0.000099 Total SCF correction = 0.000187 + SCF correction compared to forces is large: reduce conv_thr to get better values + + BFGS Geometry Optimization + Energy error = 0.0E+00 + Gradient error = 6.3E-05 + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.3956514479 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999399 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998798 0.0000000000 0 0 0 +Al 0.9999999399 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999399 0.9999999399 0.0000000000 0 0 0 +Al 0.9999999399 1.9999998798 0.0000000000 0 0 0 +Al 1.9999998798 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998798 0.9999999399 0.0000000000 0 0 0 +Al 1.9999998798 1.9999998798 0.0000000000 0 0 0 +Al 0.4999999699 0.4999999699 0.7071067265 0 0 0 +Al 0.4999999699 1.4999999098 0.7071067265 0 0 0 +Al 0.4999999699 2.4999998497 0.7071067265 0 0 0 +Al 1.4999999098 0.4999999699 0.7071067265 0 0 0 +Al 1.4999999098 1.4999999098 0.7071067265 0 0 0 +Al 1.4999999098 2.4999998497 0.7071067265 0 0 0 +Al 2.4999998497 0.4999999699 0.7071067265 0 0 0 +Al 2.4999998497 1.4999999098 0.7071067265 0 0 0 +Al 2.4999998497 2.4999998497 0.7071067265 0 0 0 +Al 0.0000000000 0.0000000000 1.3971113145 0 0 1 +Al 0.0000000000 0.9999999399 1.3969850252 0 0 1 +Al 0.0000000000 1.9999998798 1.3969850252 0 0 1 +Al 0.9999999399 0.0000000000 1.3969850252 0 0 1 +Al 0.9999999399 0.9999999399 1.3970184885 0 0 1 +Al 0.9999999399 1.9999998798 1.3970184885 0 0 1 +Al 1.9999998798 0.0000000000 1.3969850252 0 0 1 +Al 1.9999998798 0.9999999399 1.3970184885 0 0 1 +Al 1.9999998798 1.9999998798 1.3970184885 0 0 1 +Al 0.4999999699 0.4999999699 2.1490018710 0 0 1 +Al 0.4999999699 1.4999999098 2.1488311622 0 0 1 +Al 0.4999999699 2.4999998497 2.1490018710 0 0 1 +Al 1.4999999098 0.4999999699 2.1488311622 0 0 1 +Al 1.4999999098 1.4999999098 2.1492298376 0 0 1 +Al 1.4999999098 2.4999998497 2.1488311622 0 0 1 +Al 2.4999998497 0.4999999699 2.1490018710 0 0 1 +Al 2.4999998497 1.4999999098 2.1488311622 0 0 1 +Al 2.4999998497 2.4999998497 2.1490018710 0 0 1 +End final coordinates + + + + Writing output data file ./tmp/Al.save/ + + init_run : 1.52s CPU 1.98s WALL ( 1 calls) + electrons : 67.97s CPU 76.12s WALL ( 1 calls) + forces : 1.25s CPU 1.69s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.46s CPU 0.49s WALL ( 1 calls) + potinit : 0.62s CPU 0.65s WALL ( 1 calls) + hinit0 : 0.13s CPU 0.14s WALL ( 1 calls) + + Called by electrons: + c_bands : 25.86s CPU 28.23s WALL ( 26 calls) + sum_band : 11.26s CPU 13.69s WALL ( 26 calls) + v_of_rho : 2.27s CPU 2.51s WALL ( 27 calls) + newd : 6.64s CPU 9.70s WALL ( 27 calls) + PAW_pot : 14.10s CPU 14.36s WALL ( 27 calls) + mix_rho : 8.35s CPU 8.49s WALL ( 26 calls) + + Called by c_bands: + init_us_2 : 0.38s CPU 0.43s WALL ( 53 calls) + cegterg : 24.52s CPU 26.85s WALL ( 26 calls) + + Called by *egterg: + cdiaghg : 0.61s CPU 0.65s WALL ( 182 calls) + h_psi : 14.23s CPU 15.37s WALL ( 183 calls) + s_psi : 3.09s CPU 3.54s WALL ( 183 calls) + g_psi : 0.03s CPU 0.03s WALL ( 156 calls) + + Called by h_psi: + h_psi:calbec : 3.47s CPU 3.89s WALL ( 183 calls) + vloc_psi : 7.20s CPU 7.31s WALL ( 183 calls) + add_vuspsi : 3.53s CPU 4.13s WALL ( 183 calls) + + General routines + calbec : 4.55s CPU 5.08s WALL ( 213 calls) + fft : 1.88s CPU 2.00s WALL ( 360 calls) + ffts : 4.84s CPU 4.87s WALL ( 5244 calls) + fftw : 7.86s CPU 7.98s WALL ( 11566 calls) + interpolate : 0.18s CPU 0.20s WALL ( 27 calls) + + Parallel routines + fft_scatt_xy : 1.06s CPU 1.08s WALL ( 17170 calls) + fft_scatt_yz : 3.70s CPU 3.74s WALL ( 17170 calls) + + PWSCF : 1m10.83s CPU 1m19.94s WALL + + + This run was terminated on: 9:51: 1 20May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_441110 b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_441110 new file mode 100644 index 0000000..ace8b81 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_441110 @@ -0,0 +1,2862 @@ + + Program PWSCF v.6.7MaX starts on 14May2025 at 14:50:30 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 4 processor cores + Number of MPI processes: 4 + Threads/MPI process: 1 + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Found symmetry operation: I + ( 0.0000 0.3333 0.0000) + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1047 416 112 135019 34125 4865 + Max 1048 418 115 135026 34130 4867 + Sum 4189 1669 457 540087 136511 19465 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0416667 0.0416667 0.0000000), wk = 0.5000000 + k( 2) = ( 0.0416667 0.1250000 0.0000000), wk = 1.0000000 + k( 3) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 + + Dense grid: 540087 G-vectors FFT dimensions: ( 75, 75, 200) + + Smooth grid: 136511 G-vectors FFT dimensions: ( 48, 48, 125) + + Estimated max dynamical RAM per process > 737.73 MB + + Estimated total dynamical RAM > 2.88 GB + + Initial potential from superposition of free atoms + + starting charge 107.91755, renormalised to 108.00000 + + negative rho (up, down): 2.512E-04 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 3.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + total cpu time spent up to now is 8.1 secs + + total energy = -1421.42841497 Ry + estimated scf accuracy < 1.75903704 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-03, avg # of iterations = 2.7 + + total cpu time spent up to now is 12.4 secs + + total energy = -1421.23581882 Ry + estimated scf accuracy < 1.14472553 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-03, avg # of iterations = 2.7 + + total cpu time spent up to now is 16.6 secs + + total energy = -1421.42414941 Ry + estimated scf accuracy < 0.16301598 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.51E-04, avg # of iterations = 5.7 + + total cpu time spent up to now is 21.2 secs + + total energy = -1421.45587647 Ry + estimated scf accuracy < 0.05337642 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-05, avg # of iterations = 4.0 + + total cpu time spent up to now is 25.5 secs + + total energy = -1421.44160845 Ry + estimated scf accuracy < 0.08183325 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 29.3 secs + + total energy = -1421.44089197 Ry + estimated scf accuracy < 0.04591147 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.25E-05, avg # of iterations = 1.3 + + negative rho (up, down): 3.810E-02 0.000E+00 + + total cpu time spent up to now is 33.1 secs + + total energy = -1421.43229718 Ry + estimated scf accuracy < 0.03082547 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.85E-05, avg # of iterations = 6.3 + + negative rho (up, down): 2.271E-02 0.000E+00 + + total cpu time spent up to now is 38.6 secs + + total energy = -1421.43849185 Ry + estimated scf accuracy < 0.04216219 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.85E-05, avg # of iterations = 2.0 + + negative rho (up, down): 9.104E-03 0.000E+00 + + total cpu time spent up to now is 42.8 secs + + total energy = -1421.43875175 Ry + estimated scf accuracy < 0.00687283 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-06, avg # of iterations = 8.3 + + negative rho (up, down): 6.124E-03 0.000E+00 + + total cpu time spent up to now is 49.2 secs + + total energy = -1421.44058889 Ry + estimated scf accuracy < 0.00775202 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.884E-03 0.000E+00 + + total cpu time spent up to now is 53.7 secs + + total energy = -1421.44063420 Ry + estimated scf accuracy < 0.00158682 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-06, avg # of iterations = 5.0 + + negative rho (up, down): 5.163E-04 0.000E+00 + + total cpu time spent up to now is 59.5 secs + + total energy = -1421.44087227 Ry + estimated scf accuracy < 0.00016226 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.430E-04 0.000E+00 + + total cpu time spent up to now is 65.6 secs + + total energy = -1421.44093133 Ry + estimated scf accuracy < 0.00003791 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.51E-08, avg # of iterations = 5.3 + + negative rho (up, down): 7.823E-05 0.000E+00 + + total cpu time spent up to now is 71.6 secs + + total energy = -1421.44093727 Ry + estimated scf accuracy < 0.00000252 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.33E-09, avg # of iterations = 8.3 + + negative rho (up, down): 9.496E-05 0.000E+00 + + total cpu time spent up to now is 79.9 secs + + total energy = -1421.44093893 Ry + estimated scf accuracy < 0.00000147 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.047E-04 0.000E+00 + + total cpu time spent up to now is 85.2 secs + + total energy = -1421.44093874 Ry + estimated scf accuracy < 0.00000182 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-09, avg # of iterations = 2.0 + + negative rho (up, down): 9.086E-05 0.000E+00 + + total cpu time spent up to now is 90.0 secs + + total energy = -1421.44093879 Ry + estimated scf accuracy < 0.00000028 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.62E-10, avg # of iterations = 7.3 + + negative rho (up, down): 1.038E-04 0.000E+00 + + total cpu time spent up to now is 95.6 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4519 -9.1145 -8.9498 -8.9498 -7.9573 -7.9573 -7.6241 -7.6241 + -7.4641 -6.9918 -6.6395 -6.6395 -6.4835 -6.4835 -6.1496 -5.5174 + -5.5174 -5.5126 -5.1771 -5.1771 -4.5440 -4.5440 -4.2148 -4.2127 + -4.0589 -3.5733 -3.5733 -3.0976 -3.0976 -2.7544 -2.7544 -2.2899 + -2.2899 -2.2283 -2.2283 -2.1475 -1.8934 -1.8051 -1.8051 -1.7995 + -1.6681 -1.6681 -1.3173 -0.9653 -0.9653 -0.8729 -0.5820 -0.5820 + -0.5671 -0.4095 -0.3845 -0.3845 -0.3042 -0.3042 -0.1992 -0.1992 + 0.3594 0.4133 0.4133 0.5735 0.5856 0.8706 0.9171 0.9874 + 0.9874 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.2005 -9.6989 -8.8650 -8.7010 -8.3674 -8.2049 -7.7103 -7.3772 + -7.2180 -6.8847 -6.7448 -6.7265 -6.3944 -6.2525 -5.9057 -5.4365 + -5.2730 -5.2704 -5.2413 -4.7858 -4.3182 -4.3014 -3.9957 -3.9672 + -3.9635 -3.8180 -3.8122 -3.4788 -3.3391 -3.3379 -3.0557 -2.9141 + -2.8784 -2.5510 -2.5126 -2.0579 -2.0314 -1.9267 -1.9112 -1.6714 + -1.6593 -1.6025 -1.5647 -1.4478 -1.1937 -1.0871 -1.0442 -0.9826 + -0.5512 -0.5298 -0.3494 -0.0874 0.0278 0.1034 0.2432 0.3144 + 0.3469 0.4158 0.4712 0.6465 0.7136 0.8272 1.1104 1.4527 + 1.7168 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9494 -9.4487 -9.4487 -8.9498 -8.6159 -8.1191 -8.1191 -7.6240 + -6.4984 -6.4821 -6.4821 -6.0069 -6.0069 -5.9952 -5.9952 -5.5170 + -5.1946 -5.1946 -4.9998 -4.9998 -4.7128 -4.7128 -4.5201 -4.5201 + -3.7242 -3.7242 -3.7223 -3.2496 -3.2496 -3.2350 -3.2350 -3.1777 + -3.0983 -3.0983 -2.7499 -2.6210 -2.6210 -2.2623 -1.9147 -1.6902 + -1.6902 -1.4251 -1.2207 -1.2207 -1.0300 -0.9594 -0.9594 -0.8871 + -0.4932 -0.3165 -0.3164 -0.0377 0.1195 0.1485 0.1485 0.5094 + 0.5206 0.5860 0.5860 0.9453 0.9453 0.9639 1.3219 1.4046 + 1.4046 + + the Fermi energy is 0.0835 ev + +! total energy = -1421.44093882 Ry + + total all-electron energy = -17482.581076 Ry + estimated scf accuracy < 0.00000008 Ry + smearing contrib. (-TS) = -0.01846183 Ry + internal energy E=F+TS = -1421.42247699 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.51969208 Ry + hartree contribution = 795.88382905 Ry + xc contribution = -91.10044333 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.41509523 Ry + + convergence has been achieved in 18 iterations + + negative rho (up, down): 1.038E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00653387 + atom 2 type 1 force = 0.00000000 0.00000023 -0.00653339 + atom 3 type 1 force = 0.00000000 -0.00000023 -0.00653339 + atom 4 type 1 force = 0.00000023 0.00000000 -0.00653339 + atom 5 type 1 force = 0.00000011 0.00000011 -0.00653361 + atom 6 type 1 force = 0.00000011 -0.00000011 -0.00653361 + atom 7 type 1 force = -0.00000023 0.00000000 -0.00653339 + atom 8 type 1 force = -0.00000011 0.00000011 -0.00653361 + atom 9 type 1 force = -0.00000011 -0.00000011 -0.00653361 + atom 10 type 1 force = -0.00000010 -0.00000010 0.00375032 + atom 11 type 1 force = -0.00000015 0.00000000 0.00374984 + atom 12 type 1 force = -0.00000010 0.00000010 0.00375032 + atom 13 type 1 force = 0.00000000 -0.00000015 0.00374984 + atom 14 type 1 force = 0.00000000 0.00000000 0.00374965 + atom 15 type 1 force = 0.00000000 0.00000015 0.00374984 + atom 16 type 1 force = 0.00000010 -0.00000010 0.00375032 + atom 17 type 1 force = 0.00000015 0.00000000 0.00374984 + atom 18 type 1 force = 0.00000010 0.00000010 0.00375032 + atom 19 type 1 force = 0.00000000 0.00000000 0.00183291 + atom 20 type 1 force = 0.00000000 -0.00000003 0.00183447 + atom 21 type 1 force = 0.00000000 0.00000003 0.00183447 + atom 22 type 1 force = -0.00000003 0.00000000 0.00183447 + atom 23 type 1 force = 0.00000004 0.00000004 0.00183506 + atom 24 type 1 force = 0.00000004 -0.00000004 0.00183506 + atom 25 type 1 force = 0.00000003 0.00000000 0.00183447 + atom 26 type 1 force = -0.00000004 0.00000004 0.00183506 + atom 27 type 1 force = -0.00000004 -0.00000004 0.00183506 + atom 28 type 1 force = 0.00000036 0.00000036 0.00094897 + atom 29 type 1 force = 0.00000006 0.00000000 0.00094904 + atom 30 type 1 force = 0.00000036 -0.00000036 0.00094897 + atom 31 type 1 force = 0.00000000 0.00000006 0.00094904 + atom 32 type 1 force = 0.00000000 0.00000000 0.00094847 + atom 33 type 1 force = 0.00000000 -0.00000006 0.00094904 + atom 34 type 1 force = -0.00000036 0.00000036 0.00094897 + atom 35 type 1 force = -0.00000006 0.00000000 0.00094904 + atom 36 type 1 force = -0.00000036 -0.00000036 0.00094897 + + Total force = 0.006196 Total SCF correction = 0.000346 + + BFGS Geometry Optimization + Energy error = 0.0E+00 + Gradient error = 1.8E-03 + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1421.4409388169 Ry + + new trust radius = 0.0018350587 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4311024847 0 0 1 +Al 0.0000000000 0.9999999976 1.4310991783 0 0 1 +Al 0.0000000000 1.9999999953 1.4310991783 0 0 1 +Al 0.9999999976 0.0000000000 1.4310991783 0 0 1 +Al 0.9999999976 0.9999999976 1.4310983279 0 0 1 +Al 0.9999999976 1.9999999953 1.4310983279 0 0 1 +Al 1.9999999953 0.0000000000 1.4310991783 0 0 1 +Al 1.9999999953 0.9999999976 1.4310983279 0 0 1 +Al 1.9999999953 1.9999999953 1.4310983279 0 0 1 +Al 0.4999999988 0.4999999988 2.1568021535 0 0 1 +Al 0.4999999988 1.4999999965 2.1568009777 0 0 1 +Al 0.4999999988 2.4999999941 2.1568021535 0 0 1 +Al 1.4999999965 0.4999999988 2.1568009777 0 0 1 +Al 1.4999999965 1.4999999965 2.1568031302 0 0 1 +Al 1.4999999965 2.4999999941 2.1568009777 0 0 1 +Al 2.4999999941 0.4999999988 2.1568021535 0 0 1 +Al 2.4999999941 1.4999999965 2.1568009777 0 0 1 +Al 2.4999999941 2.4999999941 2.1568021535 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.036E-04 0.000E+00 + + total cpu time spent up to now is 100.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.22E-09, avg # of iterations = 5.3 + + negative rho (up, down): 9.801E-05 0.000E+00 + + total cpu time spent up to now is 109.7 secs + + total energy = -1421.44097637 Ry + estimated scf accuracy < 0.00000195 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.81E-09, avg # of iterations = 2.3 + + negative rho (up, down): 8.917E-05 0.000E+00 + + total cpu time spent up to now is 114.9 secs + + total energy = -1421.44097627 Ry + estimated scf accuracy < 0.00000080 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.38E-10, avg # of iterations = 4.3 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 119.5 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4513 -9.1157 -8.9492 -8.9492 -7.9568 -7.9568 -7.6253 -7.6253 + -7.4636 -6.9918 -6.6407 -6.6407 -6.4829 -6.4829 -6.1508 -5.5174 + -5.5174 -5.5121 -5.1783 -5.1783 -4.5440 -4.5440 -4.2160 -4.2135 + -4.0589 -3.5727 -3.5727 -3.0975 -3.0975 -2.7552 -2.7552 -2.2911 + -2.2911 -2.2277 -2.2277 -2.1474 -1.8942 -1.8059 -1.8059 -1.7989 + -1.6675 -1.6675 -1.3181 -0.9665 -0.9665 -0.8723 -0.5828 -0.5828 + -0.5685 -0.4089 -0.3853 -0.3853 -0.3054 -0.3054 -0.1993 -0.1993 + 0.3581 0.4125 0.4125 0.5727 0.5860 0.8699 0.9160 0.9879 + 0.9879 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1999 -9.6984 -8.8662 -8.7005 -8.3686 -8.2043 -7.7098 -7.3784 + -7.2175 -6.8859 -6.7448 -6.7259 -6.3956 -6.2525 -5.9069 -5.4375 + -5.2730 -5.2698 -5.2410 -4.7858 -4.3176 -4.3014 -3.9966 -3.9681 + -3.9647 -3.8179 -3.8119 -3.4796 -3.3385 -3.3378 -3.0565 -2.9139 + -2.8778 -2.5522 -2.5134 -2.0591 -2.0322 -1.9266 -1.9111 -1.6727 + -1.6601 -1.6037 -1.5655 -1.4472 -1.1944 -1.0879 -1.0436 -0.9826 + -0.5522 -0.5297 -0.3502 -0.0887 0.0277 0.1026 0.2437 0.3133 + 0.3472 0.4164 0.4712 0.6457 0.7126 0.8263 1.1096 1.4519 + 1.7159 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9488 -9.4482 -9.4482 -8.9493 -8.6171 -8.1203 -8.1203 -7.6252 + -6.4984 -6.4816 -6.4816 -6.0069 -6.0069 -5.9947 -5.9947 -5.5170 + -5.1956 -5.1956 -4.9995 -4.9995 -4.7138 -4.7138 -4.5198 -4.5198 + -3.7254 -3.7254 -3.7232 -3.2508 -3.2508 -3.2358 -3.2358 -3.1771 + -3.0983 -3.0983 -2.7508 -2.6210 -2.6210 -2.2617 -1.9159 -1.6901 + -1.6901 -1.4259 -1.2206 -1.2206 -1.0313 -0.9602 -0.9602 -0.8865 + -0.4939 -0.3174 -0.3174 -0.0372 0.1197 0.1476 0.1476 0.5082 + 0.5213 0.5866 0.5866 0.9444 0.9444 0.9641 1.3207 1.4036 + 1.4036 + + the Fermi energy is 0.0830 ev + +! total energy = -1421.44097635 Ry + + total all-electron energy = -17482.581113 Ry + estimated scf accuracy < 0.00000007 Ry + smearing contrib. (-TS) = -0.01838031 Ry + internal energy E=F+TS = -1421.42259605 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.32324588 Ry + hartree contribution = 795.78983376 Ry + xc contribution = -91.09943785 Ry + ewald contribution = 661.62519991 Ry + one-center paw contrib. = -1248.41494599 Ry + + convergence has been achieved in 3 iterations + + negative rho (up, down): 1.037E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00651832 + atom 2 type 1 force = 0.00000000 -0.00000001 -0.00651791 + atom 3 type 1 force = 0.00000000 0.00000001 -0.00651791 + atom 4 type 1 force = -0.00000001 0.00000000 -0.00651791 + atom 5 type 1 force = -0.00000012 -0.00000012 -0.00651814 + atom 6 type 1 force = -0.00000012 0.00000012 -0.00651814 + atom 7 type 1 force = 0.00000001 0.00000000 -0.00651791 + atom 8 type 1 force = 0.00000012 -0.00000012 -0.00651814 + atom 9 type 1 force = 0.00000012 0.00000012 -0.00651814 + atom 10 type 1 force = -0.00000030 -0.00000030 0.00383220 + atom 11 type 1 force = -0.00000034 0.00000000 0.00383201 + atom 12 type 1 force = -0.00000030 0.00000030 0.00383220 + atom 13 type 1 force = 0.00000000 -0.00000034 0.00383201 + atom 14 type 1 force = 0.00000000 0.00000000 0.00383149 + atom 15 type 1 force = 0.00000000 0.00000034 0.00383201 + atom 16 type 1 force = 0.00000030 -0.00000030 0.00383220 + atom 17 type 1 force = 0.00000034 0.00000000 0.00383201 + atom 18 type 1 force = 0.00000030 0.00000030 0.00383220 + atom 19 type 1 force = 0.00000000 0.00000000 0.00171119 + atom 20 type 1 force = 0.00000000 -0.00000011 0.00171201 + atom 21 type 1 force = 0.00000000 0.00000011 0.00171201 + atom 22 type 1 force = -0.00000011 0.00000000 0.00171201 + atom 23 type 1 force = -0.00000023 -0.00000023 0.00171276 + atom 24 type 1 force = -0.00000023 0.00000023 0.00171276 + atom 25 type 1 force = 0.00000011 0.00000000 0.00171201 + atom 26 type 1 force = 0.00000023 -0.00000023 0.00171276 + atom 27 type 1 force = 0.00000023 0.00000023 0.00171276 + atom 28 type 1 force = -0.00000001 -0.00000001 0.00097366 + atom 29 type 1 force = -0.00000003 0.00000000 0.00097403 + atom 30 type 1 force = -0.00000001 0.00000001 0.00097366 + atom 31 type 1 force = 0.00000000 -0.00000003 0.00097403 + atom 32 type 1 force = 0.00000000 0.00000000 0.00097309 + atom 33 type 1 force = 0.00000000 0.00000003 0.00097403 + atom 34 type 1 force = 0.00000001 -0.00000001 0.00097366 + atom 35 type 1 force = 0.00000003 0.00000000 0.00097403 + atom 36 type 1 force = 0.00000001 0.00000001 0.00097366 + + Total force = 0.005909 Total SCF correction = 0.000288 + Energy error = 3.8E-05 + Gradient error = 1.7E-03 + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1421.4409388169 Ry + energy new = -1421.4409763522 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.840 + new trust radius = 0.0020185645 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4314763354 0 0 1 +Al 0.0000000000 0.9999999976 1.4314732098 0 0 1 +Al 0.0000000000 1.9999999953 1.4314732098 0 0 1 +Al 0.9999999976 0.0000000000 1.4314732098 0 0 1 +Al 0.9999999976 0.9999999976 1.4314725233 0 0 1 +Al 0.9999999976 1.9999999953 1.4314725233 0 0 1 +Al 1.9999999953 0.0000000000 1.4314732098 0 0 1 +Al 1.9999999953 0.9999999976 1.4314725233 0 0 1 +Al 1.9999999953 1.9999999953 1.4314725233 0 0 1 +Al 0.4999999988 0.4999999988 2.1570145796 0 0 1 +Al 0.4999999988 1.4999999965 2.1570134834 0 0 1 +Al 0.4999999988 2.4999999941 2.1570145796 0 0 1 +Al 1.4999999965 0.4999999988 2.1570134834 0 0 1 +Al 1.4999999965 1.4999999965 2.1570154316 0 0 1 +Al 1.4999999965 2.4999999941 2.1570134834 0 0 1 +Al 2.4999999941 0.4999999988 2.1570145796 0 0 1 +Al 2.4999999941 1.4999999965 2.1570134834 0 0 1 +Al 2.4999999941 2.4999999941 2.1570145796 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.035E-04 0.000E+00 + + total cpu time spent up to now is 124.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.16E-08, avg # of iterations = 3.3 + + negative rho (up, down): 1.011E-04 0.000E+00 + + total cpu time spent up to now is 132.9 secs + + total energy = -1421.44101612 Ry + estimated scf accuracy < 0.00001183 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-08, avg # of iterations = 1.0 + + negative rho (up, down): 9.996E-05 0.000E+00 + + total cpu time spent up to now is 137.4 secs + + total energy = -1421.44101589 Ry + estimated scf accuracy < 0.00000499 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.62E-09, avg # of iterations = 3.0 + + negative rho (up, down): 1.020E-04 0.000E+00 + + total cpu time spent up to now is 142.1 secs + + total energy = -1421.44101631 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.02E-10, avg # of iterations = 9.0 + + negative rho (up, down): 1.041E-04 0.000E+00 + + total cpu time spent up to now is 149.0 secs + + total energy = -1421.44101640 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.02E-10, avg # of iterations = 2.3 + + negative rho (up, down): 1.061E-04 0.000E+00 + + total cpu time spent up to now is 154.2 secs + + total energy = -1421.44101641 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.98E-11, avg # of iterations = 4.3 + + negative rho (up, down): 1.056E-04 0.000E+00 + + total cpu time spent up to now is 159.5 secs + + total energy = -1421.44101642 Ry + estimated scf accuracy < 7.3E-09 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.78E-12, avg # of iterations = 7.0 + + negative rho (up, down): 1.053E-04 0.000E+00 + + total cpu time spent up to now is 165.1 secs + + total energy = -1421.44101646 Ry + estimated scf accuracy < 2.2E-09 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.00E-12, avg # of iterations = 5.3 + + negative rho (up, down): 1.056E-04 0.000E+00 + + total cpu time spent up to now is 171.2 secs + + total energy = -1421.44101647 Ry + estimated scf accuracy < 9.8E-09 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.00E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.049E-04 0.000E+00 + + total cpu time spent up to now is 175.5 secs + + total energy = -1421.44101647 Ry + estimated scf accuracy < 3.4E-09 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.00E-12, avg # of iterations = 4.3 + + negative rho (up, down): 1.036E-04 0.000E+00 + + total cpu time spent up to now is 180.5 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4496 -9.1158 -8.9475 -8.9475 -7.9551 -7.9551 -7.6254 -7.6254 + -7.4618 -6.9907 -6.6408 -6.6408 -6.4812 -6.4812 -6.1510 -5.5163 + -5.5163 -5.5103 -5.1784 -5.1784 -4.5429 -4.5429 -4.2161 -4.2134 + -4.0577 -3.5710 -3.5710 -3.0964 -3.0964 -2.7550 -2.7550 -2.2913 + -2.2913 -2.2259 -2.2259 -2.1463 -1.8940 -1.8057 -1.8057 -1.7971 + -1.6658 -1.6658 -1.3179 -0.9667 -0.9667 -0.8705 -0.5826 -0.5826 + -0.5687 -0.4071 -0.3851 -0.3851 -0.3057 -0.3057 -0.1982 -0.1982 + 0.3579 0.4126 0.4126 0.5728 0.5877 0.8702 0.9161 0.9896 + 0.9896 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1982 -9.6966 -8.8663 -8.6988 -8.3687 -8.2026 -7.7081 -7.3785 + -7.2157 -6.8860 -6.7437 -6.7242 -6.3957 -6.2514 -5.9070 -5.4374 + -5.2719 -5.2680 -5.2395 -4.7847 -4.3158 -4.3003 -3.9964 -3.9679 + -3.9648 -3.8168 -3.8105 -3.4795 -3.3368 -3.3367 -3.0562 -2.9125 + -2.8761 -2.5524 -2.5132 -2.0592 -2.0320 -1.9255 -1.9100 -1.6729 + -1.6599 -1.6039 -1.5653 -1.4455 -1.1943 -1.0877 -1.0419 -0.9814 + -0.5521 -0.5285 -0.3500 -0.0889 0.0288 0.1027 0.2453 0.3131 + 0.3485 0.4181 0.4723 0.6458 0.7126 0.8265 1.1097 1.4518 + 1.7157 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9471 -9.4464 -9.4464 -8.9476 -8.6172 -8.1204 -8.1204 -7.6253 + -6.4973 -6.4798 -6.4798 -6.0058 -6.0058 -5.9929 -5.9929 -5.5159 + -5.1955 -5.1955 -4.9980 -4.9980 -4.7136 -4.7136 -4.5184 -4.5184 + -3.7255 -3.7255 -3.7230 -3.2509 -3.2509 -3.2357 -3.2357 -3.1753 + -3.0971 -3.0971 -2.7506 -2.6199 -2.6199 -2.2599 -1.9160 -1.6889 + -1.6889 -1.4257 -1.2194 -1.2194 -1.0315 -0.9600 -0.9600 -0.8848 + -0.4938 -0.3173 -0.3173 -0.0356 0.1210 0.1476 0.1476 0.5082 + 0.5231 0.5883 0.5883 0.9443 0.9443 0.9655 1.3206 1.4036 + 1.4036 + + the Fermi energy is 0.0836 ev + +! total energy = -1421.44101648 Ry + + total all-electron energy = -17482.581153 Ry + estimated scf accuracy < 1.5E-10 Ry + smearing contrib. (-TS) = -0.01828927 Ry + internal energy E=F+TS = -1421.42272721 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.08550366 Ry + hartree contribution = 795.67106751 Ry + xc contribution = -91.09797639 Ry + ewald contribution = 661.50438820 Ry + one-center paw contrib. = -1248.41470287 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 1.036E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00651072 + atom 2 type 1 force = 0.00000000 -0.00000001 -0.00651076 + atom 3 type 1 force = 0.00000000 0.00000001 -0.00651076 + atom 4 type 1 force = -0.00000001 0.00000000 -0.00651076 + atom 5 type 1 force = 0.00000000 0.00000000 -0.00651076 + atom 6 type 1 force = 0.00000000 -0.00000000 -0.00651076 + atom 7 type 1 force = 0.00000001 0.00000000 -0.00651076 + atom 8 type 1 force = -0.00000000 0.00000000 -0.00651076 + atom 9 type 1 force = -0.00000000 -0.00000000 -0.00651076 + atom 10 type 1 force = -0.00000019 -0.00000019 0.00392636 + atom 11 type 1 force = -0.00000006 0.00000000 0.00392613 + atom 12 type 1 force = -0.00000019 0.00000019 0.00392636 + atom 13 type 1 force = 0.00000000 -0.00000006 0.00392613 + atom 14 type 1 force = 0.00000000 0.00000000 0.00392607 + atom 15 type 1 force = 0.00000000 0.00000006 0.00392613 + atom 16 type 1 force = 0.00000019 -0.00000019 0.00392636 + atom 17 type 1 force = 0.00000006 0.00000000 0.00392613 + atom 18 type 1 force = 0.00000019 0.00000019 0.00392636 + atom 19 type 1 force = 0.00000000 0.00000000 0.00156626 + atom 20 type 1 force = 0.00000000 -0.00000012 0.00156753 + atom 21 type 1 force = 0.00000000 0.00000012 0.00156753 + atom 22 type 1 force = -0.00000012 0.00000000 0.00156753 + atom 23 type 1 force = 0.00000003 0.00000003 0.00156791 + atom 24 type 1 force = 0.00000003 -0.00000003 0.00156791 + atom 25 type 1 force = 0.00000012 0.00000000 0.00156753 + atom 26 type 1 force = -0.00000003 0.00000003 0.00156791 + atom 27 type 1 force = -0.00000003 -0.00000003 0.00156791 + atom 28 type 1 force = 0.00000018 0.00000018 0.00101700 + atom 29 type 1 force = 0.00000007 0.00000000 0.00101707 + atom 30 type 1 force = 0.00000018 -0.00000018 0.00101700 + atom 31 type 1 force = 0.00000000 0.00000007 0.00101707 + atom 32 type 1 force = 0.00000000 0.00000000 0.00101649 + atom 33 type 1 force = 0.00000000 -0.00000007 0.00101707 + atom 34 type 1 force = -0.00000018 0.00000018 0.00101700 + atom 35 type 1 force = -0.00000007 0.00000000 0.00101707 + atom 36 type 1 force = -0.00000018 -0.00000018 0.00101700 + + Total force = 0.005606 Total SCF correction = 0.000016 + Energy error = 4.0E-05 + Gradient error = 1.6E-03 + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1421.4409763522 Ry + energy new = -1421.4410164755 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0030278468 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4320373108 0 0 1 +Al 0.0000000000 0.9999999976 1.4320339636 0 0 1 +Al 0.0000000000 1.9999999953 1.4320339636 0 0 1 +Al 0.9999999976 0.0000000000 1.4320339636 0 0 1 +Al 0.9999999976 0.9999999976 1.4320338165 0 0 1 +Al 0.9999999976 1.9999999953 1.4320338165 0 0 1 +Al 1.9999999953 0.0000000000 1.4320339636 0 0 1 +Al 1.9999999953 0.9999999976 1.4320338165 0 0 1 +Al 1.9999999953 1.9999999953 1.4320338165 0 0 1 +Al 0.4999999988 0.4999999988 2.1572179563 0 0 1 +Al 0.4999999988 1.4999999965 2.1572172360 0 0 1 +Al 0.4999999988 2.4999999941 2.1572179563 0 0 1 +Al 1.4999999965 0.4999999988 2.1572172360 0 0 1 +Al 1.4999999965 1.4999999965 2.1572186049 0 0 1 +Al 1.4999999965 2.4999999941 2.1572172360 0 0 1 +Al 2.4999999941 0.4999999988 2.1572179563 0 0 1 +Al 2.4999999941 1.4999999965 2.1572172360 0 0 1 +Al 2.4999999941 2.4999999941 2.1572179563 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.034E-04 0.000E+00 + + total cpu time spent up to now is 184.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 6.73E-10, avg # of iterations = 13.7 + + negative rho (up, down): 1.035E-04 0.000E+00 + + total cpu time spent up to now is 198.8 secs + + total energy = -1421.44106657 Ry + estimated scf accuracy < 0.00000911 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.44E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.043E-04 0.000E+00 + + total cpu time spent up to now is 203.5 secs + + total energy = -1421.44106577 Ry + estimated scf accuracy < 0.00000381 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.52E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.044E-04 0.000E+00 + + total cpu time spent up to now is 209.5 secs + + total energy = -1421.44106636 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.77E-10, avg # of iterations = 5.3 + + negative rho (up, down): 1.044E-04 0.000E+00 + + total cpu time spent up to now is 214.8 secs + + total energy = -1421.44106640 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-10, avg # of iterations = 1.7 + + negative rho (up, down): 1.043E-04 0.000E+00 + + total cpu time spent up to now is 219.1 secs + + total energy = -1421.44106638 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 223.2 secs + + total energy = -1421.44106637 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.59E-11, avg # of iterations = 5.0 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 228.7 secs + + total energy = -1421.44106638 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-11, avg # of iterations = 3.3 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 233.2 secs + + total energy = -1421.44106638 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-11, avg # of iterations = 1.7 + + negative rho (up, down): 1.038E-04 0.000E+00 + + total cpu time spent up to now is 237.4 secs + + total energy = -1421.44106638 Ry + estimated scf accuracy < 8.6E-09 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.95E-12, avg # of iterations = 5.0 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 242.8 secs + + total energy = -1421.44106638 Ry + estimated scf accuracy < 1.4E-09 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-12, avg # of iterations = 3.0 + + negative rho (up, down): 1.034E-04 0.000E+00 + + total cpu time spent up to now is 247.4 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4480 -9.1172 -8.9458 -8.9458 -7.9534 -7.9534 -7.6267 -7.6267 + -7.4601 -6.9897 -6.6421 -6.6421 -6.4795 -6.4795 -6.1523 -5.5153 + -5.5153 -5.5086 -5.1797 -5.1797 -4.5419 -4.5419 -4.2174 -4.2138 + -4.0568 -3.5693 -3.5693 -3.0954 -3.0954 -2.7553 -2.7553 -2.2926 + -2.2926 -2.2242 -2.2242 -2.1453 -1.8943 -1.8060 -1.8060 -1.7953 + -1.6641 -1.6641 -1.3182 -0.9681 -0.9681 -0.8688 -0.5830 -0.5830 + -0.5702 -0.4054 -0.3853 -0.3853 -0.3069 -0.3069 -0.1974 -0.1974 + 0.3563 0.4122 0.4122 0.5724 0.5893 0.8700 0.9150 0.9913 + 0.9913 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1965 -9.6950 -8.8676 -8.6971 -8.3700 -8.2009 -7.7064 -7.3798 + -7.2141 -6.8874 -6.7428 -6.7225 -6.3970 -6.2505 -5.9084 -5.4383 + -5.2709 -5.2663 -5.2382 -4.7837 -4.3141 -4.2993 -3.9973 -3.9683 + -3.9662 -3.8158 -3.8093 -3.4798 -3.3357 -3.3350 -3.0570 -2.9114 + -2.8743 -2.5537 -2.5135 -2.0606 -2.0323 -1.9244 -1.9089 -1.6743 + -1.6602 -1.6053 -1.5656 -1.4438 -1.1946 -1.0880 -1.0402 -0.9803 + -0.5526 -0.5274 -0.3504 -0.0901 0.0297 0.1020 0.2469 0.3120 + 0.3499 0.4199 0.4732 0.6454 0.7119 0.8260 1.1093 1.4519 + 1.7152 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9455 -9.4448 -9.4448 -8.9459 -8.6185 -8.1218 -8.1218 -7.6266 + -6.4964 -6.4781 -6.4781 -6.0048 -6.0048 -5.9912 -5.9912 -5.5149 + -5.1964 -5.1964 -4.9968 -4.9968 -4.7145 -4.7145 -4.5171 -4.5171 + -3.7269 -3.7269 -3.7234 -3.2523 -3.2523 -3.2361 -3.2361 -3.1736 + -3.0961 -3.0961 -2.7510 -2.6189 -2.6189 -2.2582 -1.9174 -1.6879 + -1.6879 -1.4260 -1.2184 -1.2184 -1.0330 -0.9603 -0.9603 -0.8832 + -0.4940 -0.3178 -0.3178 -0.0341 0.1223 0.1471 0.1471 0.5071 + 0.5249 0.5901 0.5901 0.9437 0.9437 0.9668 1.3193 1.4030 + 1.4030 + + the Fermi energy is 0.0837 ev + +! total energy = -1421.44106638 Ry + + total all-electron energy = -17482.581203 Ry + estimated scf accuracy < 5.5E-10 Ry + smearing contrib. (-TS) = -0.01815935 Ry + internal energy E=F+TS = -1421.42290703 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1538.80919728 Ry + hartree contribution = 795.53328121 Ry + xc contribution = -91.09660911 Ry + ewald contribution = 661.36409425 Ry + one-center paw contrib. = -1248.41447610 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 1.034E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00649278 + atom 2 type 1 force = 0.00000000 0.00000000 -0.00649282 + atom 3 type 1 force = 0.00000000 -0.00000000 -0.00649282 + atom 4 type 1 force = 0.00000000 0.00000000 -0.00649282 + atom 5 type 1 force = 0.00000001 0.00000001 -0.00649281 + atom 6 type 1 force = 0.00000001 -0.00000001 -0.00649281 + atom 7 type 1 force = -0.00000000 0.00000000 -0.00649282 + atom 8 type 1 force = -0.00000001 0.00000001 -0.00649281 + atom 9 type 1 force = -0.00000001 -0.00000001 -0.00649281 + atom 10 type 1 force = -0.00000013 -0.00000013 0.00406338 + atom 11 type 1 force = 0.00000000 0.00000000 0.00406318 + atom 12 type 1 force = -0.00000013 0.00000013 0.00406338 + atom 13 type 1 force = 0.00000000 0.00000000 0.00406318 + atom 14 type 1 force = 0.00000000 0.00000000 0.00406322 + atom 15 type 1 force = 0.00000000 -0.00000000 0.00406318 + atom 16 type 1 force = 0.00000013 -0.00000013 0.00406338 + atom 17 type 1 force = -0.00000000 0.00000000 0.00406318 + atom 18 type 1 force = 0.00000013 0.00000013 0.00406338 + atom 19 type 1 force = 0.00000000 0.00000000 0.00132965 + atom 20 type 1 force = 0.00000000 -0.00000007 0.00133095 + atom 21 type 1 force = 0.00000000 0.00000007 0.00133095 + atom 22 type 1 force = -0.00000007 0.00000000 0.00133095 + atom 23 type 1 force = 0.00000002 0.00000002 0.00133102 + atom 24 type 1 force = 0.00000002 -0.00000002 0.00133102 + atom 25 type 1 force = 0.00000007 0.00000000 0.00133095 + atom 26 type 1 force = -0.00000002 0.00000002 0.00133102 + atom 27 type 1 force = -0.00000002 -0.00000002 0.00133102 + atom 28 type 1 force = 0.00000015 0.00000015 0.00109875 + atom 29 type 1 force = -0.00000002 0.00000000 0.00109874 + atom 30 type 1 force = 0.00000015 -0.00000015 0.00109875 + atom 31 type 1 force = 0.00000000 -0.00000002 0.00109874 + atom 32 type 1 force = 0.00000000 0.00000000 0.00109837 + atom 33 type 1 force = 0.00000000 0.00000002 0.00109874 + atom 34 type 1 force = -0.00000015 0.00000015 0.00109875 + atom 35 type 1 force = 0.00000002 0.00000000 0.00109874 + atom 36 type 1 force = -0.00000015 -0.00000015 0.00109875 + + Total force = 0.005177 Total SCF correction = 0.000005 + Energy error = 5.0E-05 + Gradient error = 1.3E-03 + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1421.4410164755 Ry + energy new = -1421.4410663802 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0045417702 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4324648321 0 0 1 +Al 0.0000000000 0.9999999976 1.4324649438 0 0 1 +Al 0.0000000000 1.9999999953 1.4324649438 0 0 1 +Al 0.9999999976 0.0000000000 1.4324649438 0 0 1 +Al 0.9999999976 0.9999999976 1.4324631536 0 0 1 +Al 0.9999999976 1.9999999953 1.4324631536 0 0 1 +Al 1.9999999953 0.0000000000 1.4324649438 0 0 1 +Al 1.9999999953 0.9999999976 1.4324631536 0 0 1 +Al 1.9999999953 1.9999999953 1.4324631536 0 0 1 +Al 0.4999999988 0.4999999988 2.1580598961 0 0 1 +Al 0.4999999988 1.4999999965 2.1580575207 0 0 1 +Al 0.4999999988 2.4999999941 2.1580598961 0 0 1 +Al 1.4999999965 0.4999999988 2.1580575207 0 0 1 +Al 1.4999999965 1.4999999965 2.1580604676 0 0 1 +Al 1.4999999965 2.4999999941 2.1580575207 0 0 1 +Al 2.4999999941 0.4999999988 2.1580598961 0 0 1 +Al 2.4999999941 1.4999999965 2.1580575207 0 0 1 +Al 2.4999999941 2.4999999941 2.1580598961 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.030E-04 0.000E+00 + + total cpu time spent up to now is 251.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 6.91E-09, avg # of iterations = 6.3 + + negative rho (up, down): 1.021E-04 0.000E+00 + + total cpu time spent up to now is 262.0 secs + + total energy = -1421.44113654 Ry + estimated scf accuracy < 0.00000873 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.08E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.041E-04 0.000E+00 + + total cpu time spent up to now is 266.3 secs + + total energy = -1421.44113540 Ry + estimated scf accuracy < 0.00000442 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.09E-09, avg # of iterations = 4.0 + + negative rho (up, down): 1.046E-04 0.000E+00 + + total cpu time spent up to now is 272.1 secs + + total energy = -1421.44113623 Ry + estimated scf accuracy < 0.00000055 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.08E-10, avg # of iterations = 4.3 + + negative rho (up, down): 1.044E-04 0.000E+00 + + total cpu time spent up to now is 277.2 secs + + total energy = -1421.44113628 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-10, avg # of iterations = 6.3 + + negative rho (up, down): 1.042E-04 0.000E+00 + + total cpu time spent up to now is 283.2 secs + + total energy = -1421.44113630 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.04E-11, avg # of iterations = 5.3 + + negative rho (up, down): 1.034E-04 0.000E+00 + + total cpu time spent up to now is 288.5 secs + + total energy = -1421.44113629 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.04E-11, avg # of iterations = 5.0 + + negative rho (up, down): 1.033E-04 0.000E+00 + + total cpu time spent up to now is 293.8 secs + + total energy = -1421.44113630 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.01E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.033E-04 0.000E+00 + + total cpu time spent up to now is 298.0 secs + + total energy = -1421.44113630 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.034E-04 0.000E+00 + + total cpu time spent up to now is 302.4 secs + + total energy = -1421.44113630 Ry + estimated scf accuracy < 6.7E-09 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.17E-12, avg # of iterations = 3.0 + + negative rho (up, down): 1.036E-04 0.000E+00 + + total cpu time spent up to now is 306.9 secs + + total energy = -1421.44113630 Ry + estimated scf accuracy < 4.8E-09 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.47E-12, avg # of iterations = 4.0 + + negative rho (up, down): 1.031E-04 0.000E+00 + + total cpu time spent up to now is 311.4 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4448 -9.1157 -8.9427 -8.9427 -7.9502 -7.9502 -7.6253 -7.6253 + -7.4570 -6.9890 -6.6407 -6.6407 -6.4763 -6.4763 -6.1508 -5.5146 + -5.5146 -5.5055 -5.1782 -5.1782 -4.5412 -4.5412 -4.2159 -4.2150 + -4.0560 -3.5661 -3.5661 -3.0946 -3.0946 -2.7565 -2.7564 -2.2911 + -2.2911 -2.2209 -2.2209 -2.1445 -1.8955 -1.8072 -1.8072 -1.7920 + -1.6610 -1.6610 -1.3193 -0.9666 -0.9666 -0.8655 -0.5832 -0.5832 + -0.5686 -0.4022 -0.3863 -0.3863 -0.3064 -0.3064 -0.1967 -0.1967 + 0.3580 0.4111 0.4111 0.5712 0.5923 0.8691 0.9165 0.9943 + 0.9943 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1934 -9.6918 -8.8662 -8.6940 -8.3685 -8.1978 -7.7032 -7.3784 + -7.2109 -6.8859 -6.7421 -6.7193 -6.3955 -6.2498 -5.9069 -5.4365 + -5.2702 -5.2632 -5.2353 -4.7830 -4.3109 -4.2985 -3.9954 -3.9695 + -3.9647 -3.8151 -3.8064 -3.4810 -3.3349 -3.3318 -3.0550 -2.9085 + -2.8711 -2.5522 -2.5146 -2.0591 -2.0334 -1.9236 -1.9081 -1.6727 + -1.6614 -1.6037 -1.5668 -1.4407 -1.1957 -1.0891 -1.0370 -0.9795 + -0.5539 -0.5265 -0.3505 -0.0896 0.0304 0.1023 0.2499 0.3122 + 0.3510 0.4231 0.4740 0.6444 0.7109 0.8250 1.1083 1.4544 + 1.7139 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9423 -9.4416 -9.4416 -8.9427 -8.6171 -8.1203 -8.1203 -7.6252 + -6.4957 -6.4750 -6.4750 -6.0041 -6.0041 -5.9881 -5.9881 -5.5142 + -5.1946 -5.1946 -4.9939 -4.9939 -4.7127 -4.7127 -4.5142 -4.5142 + -3.7254 -3.7254 -3.7246 -3.2508 -3.2508 -3.2373 -3.2373 -3.1703 + -3.0953 -3.0953 -2.7521 -2.6181 -2.6181 -2.2549 -1.9157 -1.6871 + -1.6871 -1.4272 -1.2175 -1.2175 -1.0314 -0.9614 -0.9614 -0.8800 + -0.4951 -0.3191 -0.3191 -0.0309 0.1234 0.1459 0.1459 0.5083 + 0.5282 0.5933 0.5933 0.9426 0.9426 0.9679 1.3209 1.4019 + 1.4019 + + the Fermi energy is 0.0842 ev + +! total energy = -1421.44113630 Ry + + total all-electron energy = -17482.581273 Ry + estimated scf accuracy < 6.2E-10 Ry + smearing contrib. (-TS) = -0.01798067 Ry + internal energy E=F+TS = -1421.42315563 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1538.12245176 Ry + hartree contribution = 795.19095212 Ry + xc contribution = -91.09127760 Ry + ewald contribution = 661.01332311 Ry + one-center paw contrib. = -1248.41370150 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 1.031E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00648277 + atom 2 type 1 force = 0.00000000 -0.00000004 -0.00648269 + atom 3 type 1 force = 0.00000000 0.00000004 -0.00648269 + atom 4 type 1 force = -0.00000004 0.00000000 -0.00648269 + atom 5 type 1 force = -0.00000002 -0.00000002 -0.00648275 + atom 6 type 1 force = -0.00000002 0.00000002 -0.00648275 + atom 7 type 1 force = 0.00000004 0.00000000 -0.00648269 + atom 8 type 1 force = 0.00000002 -0.00000002 -0.00648275 + atom 9 type 1 force = 0.00000002 0.00000002 -0.00648275 + atom 10 type 1 force = -0.00000009 -0.00000009 0.00418851 + atom 11 type 1 force = -0.00000019 0.00000000 0.00418838 + atom 12 type 1 force = -0.00000009 0.00000009 0.00418851 + atom 13 type 1 force = 0.00000000 -0.00000019 0.00418838 + atom 14 type 1 force = 0.00000000 0.00000000 0.00418824 + atom 15 type 1 force = 0.00000000 0.00000019 0.00418838 + atom 16 type 1 force = 0.00000009 -0.00000009 0.00418851 + atom 17 type 1 force = 0.00000019 0.00000000 0.00418838 + atom 18 type 1 force = 0.00000009 0.00000009 0.00418851 + atom 19 type 1 force = 0.00000000 0.00000000 0.00132056 + atom 20 type 1 force = 0.00000000 -0.00000024 0.00132023 + atom 21 type 1 force = 0.00000000 0.00000024 0.00132023 + atom 22 type 1 force = -0.00000024 0.00000000 0.00132023 + atom 23 type 1 force = 0.00000005 0.00000005 0.00132107 + atom 24 type 1 force = 0.00000005 -0.00000005 0.00132107 + atom 25 type 1 force = 0.00000024 0.00000000 0.00132023 + atom 26 type 1 force = -0.00000005 0.00000005 0.00132107 + atom 27 type 1 force = -0.00000005 -0.00000005 0.00132107 + atom 28 type 1 force = 0.00000005 0.00000005 0.00097347 + atom 29 type 1 force = 0.00000023 0.00000000 0.00097402 + atom 30 type 1 force = 0.00000005 -0.00000005 0.00097347 + atom 31 type 1 force = 0.00000000 0.00000023 0.00097402 + atom 32 type 1 force = 0.00000000 0.00000000 0.00097298 + atom 33 type 1 force = 0.00000000 -0.00000023 0.00097402 + atom 34 type 1 force = -0.00000005 0.00000005 0.00097347 + atom 35 type 1 force = -0.00000023 0.00000000 0.00097402 + atom 36 type 1 force = -0.00000005 -0.00000005 0.00097347 + + Total force = 0.004922 Total SCF correction = 0.000035 + Energy error = 7.0E-05 + Gradient error = 1.3E-03 + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1421.4410663802 Ry + energy new = -1421.4411362973 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.884 + new trust radius = 0.0068126553 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999954 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999954 0.0000000000 0 0 0 +Al 1.9999999954 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999954 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999954 1.9999999954 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999966 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999942 0.7071067673 0 0 0 +Al 1.4999999966 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999966 1.4999999966 0.7071067673 0 0 0 +Al 1.4999999966 2.4999999942 0.7071067673 0 0 0 +Al 2.4999999942 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999942 1.4999999966 0.7071067673 0 0 0 +Al 2.4999999942 2.4999999942 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4333899317 0 0 1 +Al 0.0000000000 0.9999999976 1.4333941664 0 0 1 +Al 0.0000000000 1.9999999954 1.4333941664 0 0 1 +Al 0.9999999976 0.0000000000 1.4333941664 0 0 1 +Al 0.9999999976 0.9999999976 1.4333906664 0 0 1 +Al 0.9999999976 1.9999999954 1.4333906664 0 0 1 +Al 1.9999999954 0.0000000000 1.4333941664 0 0 1 +Al 1.9999999954 0.9999999976 1.4333906664 0 0 1 +Al 1.9999999954 1.9999999954 1.4333906664 0 0 1 +Al 0.4999999988 0.4999999988 2.1593228058 0 0 1 +Al 0.4999999988 1.4999999966 2.1593185701 0 0 1 +Al 0.4999999988 2.4999999942 2.1593228058 0 0 1 +Al 1.4999999966 0.4999999988 2.1593185701 0 0 1 +Al 1.4999999966 1.4999999966 2.1593231237 0 0 1 +Al 1.4999999966 2.4999999942 2.1593185701 0 0 1 +Al 2.4999999942 0.4999999988 2.1593228058 0 0 1 +Al 2.4999999942 1.4999999966 2.1593185701 0 0 1 +Al 2.4999999942 2.4999999942 2.1593228058 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.024E-04 0.000E+00 + + total cpu time spent up to now is 315.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.30E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.013E-04 0.000E+00 + + total cpu time spent up to now is 327.8 secs + + total energy = -1421.44124859 Ry + estimated scf accuracy < 0.00003132 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.90E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.038E-04 0.000E+00 + + total cpu time spent up to now is 332.7 secs + + total energy = -1421.44124550 Ry + estimated scf accuracy < 0.00001401 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-08, avg # of iterations = 4.7 + + negative rho (up, down): 1.042E-04 0.000E+00 + + total cpu time spent up to now is 339.1 secs + + total energy = -1421.44124794 Ry + estimated scf accuracy < 0.00000168 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-09, avg # of iterations = 2.7 + + negative rho (up, down): 1.040E-04 0.000E+00 + + total cpu time spent up to now is 344.7 secs + + total energy = -1421.44124805 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.46E-10, avg # of iterations = 4.7 + + negative rho (up, down): 1.012E-04 0.000E+00 + + total cpu time spent up to now is 351.1 secs + + total energy = -1421.44124802 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.23E-10, avg # of iterations = 5.0 + + negative rho (up, down): 9.998E-05 0.000E+00 + + total cpu time spent up to now is 356.3 secs + + total energy = -1421.44124804 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.77E-11, avg # of iterations = 6.7 + + negative rho (up, down): 1.010E-04 0.000E+00 + + total cpu time spent up to now is 363.0 secs + + total energy = -1421.44124807 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.77E-11, avg # of iterations = 1.0 + + negative rho (up, down): 1.025E-04 0.000E+00 + + total cpu time spent up to now is 368.0 secs + + total energy = -1421.44124806 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.77E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.026E-04 0.000E+00 + + total cpu time spent up to now is 373.2 secs + + total energy = -1421.44124806 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-11, avg # of iterations = 2.7 + + negative rho (up, down): 1.027E-04 0.000E+00 + + total cpu time spent up to now is 378.1 secs + + total energy = -1421.44124806 Ry + estimated scf accuracy < 7.6E-09 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.01E-12, avg # of iterations = 5.3 + + negative rho (up, down): 1.025E-04 0.000E+00 + + total cpu time spent up to now is 384.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4396 -9.1146 -8.9375 -8.9375 -7.9450 -7.9450 -7.6241 -7.6241 + -7.4517 -6.9875 -6.6395 -6.6395 -6.4710 -6.4710 -6.1496 -5.5130 + -5.5130 -5.5002 -5.1770 -5.1770 -4.5396 -4.5396 -4.2169 -4.2147 + -4.0544 -3.5607 -3.5607 -3.0930 -3.0930 -2.7582 -2.7582 -2.2899 + -2.2899 -2.2155 -2.2155 -2.1427 -1.8972 -1.8089 -1.8089 -1.7866 + -1.6557 -1.6557 -1.3209 -0.9653 -0.9653 -0.8600 -0.5836 -0.5836 + -0.5673 -0.3968 -0.3878 -0.3878 -0.3064 -0.3064 -0.1952 -0.1952 + 0.3592 0.4095 0.4095 0.5693 0.5973 0.8678 0.9178 0.9994 + 0.9994 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1882 -9.6866 -8.8650 -8.6887 -8.3674 -8.1925 -7.6980 -7.3772 + -7.2056 -6.8847 -6.7406 -6.7140 -6.3943 -6.2482 -5.9057 -5.4348 + -5.2686 -5.2578 -5.2307 -4.7814 -4.3056 -4.2969 -3.9935 -3.9714 + -3.9635 -3.8134 -3.8018 -3.4829 -3.3332 -3.3265 -3.0529 -2.9040 + -2.8657 -2.5510 -2.5164 -2.0578 -2.0351 -1.9219 -1.9064 -1.6714 + -1.6631 -1.6025 -1.5685 -1.4354 -1.1974 -1.0908 -1.0317 -0.9777 + -0.5559 -0.5247 -0.3509 -0.0897 0.0319 0.1023 0.2550 0.3118 + 0.3533 0.4285 0.4755 0.6427 0.7090 0.8232 1.1067 1.4579 + 1.7120 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9371 -9.4364 -9.4364 -8.9375 -8.6159 -8.1191 -8.1191 -7.6240 + -6.4941 -6.4697 -6.4697 -6.0026 -6.0026 -5.9828 -5.9828 -5.5126 + -5.1928 -5.1928 -4.9892 -4.9892 -4.7108 -4.7108 -4.5096 -4.5096 + -3.7265 -3.7242 -3.7242 -3.2496 -3.2496 -3.2391 -3.2391 -3.1649 + -3.0936 -3.0936 -2.7540 -2.6164 -2.6164 -2.2494 -1.9144 -1.6853 + -1.6853 -1.4289 -1.2158 -1.2158 -1.0301 -0.9631 -0.9631 -0.8748 + -0.4968 -0.3211 -0.3211 -0.0256 0.1257 0.1440 0.1440 0.5092 + 0.5337 0.5988 0.5988 0.9407 0.9407 0.9701 1.3221 1.4001 + 1.4001 + + the Fermi energy is 0.0850 ev + +! total energy = -1421.44124806 Ry + + total all-electron energy = -17482.581385 Ry + estimated scf accuracy < 8.5E-10 Ry + smearing contrib. (-TS) = -0.01766137 Ry + internal energy E=F+TS = -1421.42358669 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1537.02619345 Ry + hartree contribution = 794.64549133 Ry + xc contribution = -91.08326487 Ry + ewald contribution = 660.45290420 Ry + one-center paw contrib. = -1248.41252390 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 1.025E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00645731 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00645719 + atom 3 type 1 force = 0.00000000 0.00000000 -0.00645719 + atom 4 type 1 force = -0.00000000 0.00000000 -0.00645719 + atom 5 type 1 force = 0.00000001 0.00000001 -0.00645727 + atom 6 type 1 force = 0.00000001 -0.00000001 -0.00645727 + atom 7 type 1 force = 0.00000000 0.00000000 -0.00645719 + atom 8 type 1 force = -0.00000001 0.00000001 -0.00645727 + atom 9 type 1 force = -0.00000001 -0.00000001 -0.00645727 + atom 10 type 1 force = 0.00000008 0.00000008 0.00444297 + atom 11 type 1 force = -0.00000042 0.00000000 0.00444294 + atom 12 type 1 force = 0.00000008 -0.00000008 0.00444297 + atom 13 type 1 force = 0.00000000 -0.00000042 0.00444294 + atom 14 type 1 force = 0.00000000 0.00000000 0.00444252 + atom 15 type 1 force = 0.00000000 0.00000042 0.00444294 + atom 16 type 1 force = -0.00000008 0.00000008 0.00444297 + atom 17 type 1 force = 0.00000042 0.00000000 0.00444294 + atom 18 type 1 force = -0.00000008 -0.00000008 0.00444297 + atom 19 type 1 force = 0.00000000 0.00000000 0.00115990 + atom 20 type 1 force = 0.00000000 -0.00000038 0.00115757 + atom 21 type 1 force = 0.00000000 0.00000038 0.00115757 + atom 22 type 1 force = -0.00000038 0.00000000 0.00115757 + atom 23 type 1 force = -0.00000002 -0.00000002 0.00115913 + atom 24 type 1 force = -0.00000002 0.00000002 0.00115913 + atom 25 type 1 force = 0.00000038 0.00000000 0.00115757 + atom 26 type 1 force = 0.00000002 -0.00000002 0.00115913 + atom 27 type 1 force = 0.00000002 0.00000002 0.00115913 + atom 28 type 1 force = -0.00000009 -0.00000009 0.00085536 + atom 29 type 1 force = 0.00000044 0.00000000 0.00085648 + atom 30 type 1 force = -0.00000009 0.00000009 0.00085536 + atom 31 type 1 force = 0.00000000 0.00000044 0.00085648 + atom 32 type 1 force = 0.00000000 0.00000000 0.00085491 + atom 33 type 1 force = 0.00000000 -0.00000044 0.00085648 + atom 34 type 1 force = 0.00000009 -0.00000009 0.00085536 + atom 35 type 1 force = -0.00000044 0.00000000 0.00085648 + atom 36 type 1 force = 0.00000009 0.00000009 0.00085536 + + Total force = 0.004321 Total SCF correction = 0.000037 + Energy error = 1.1E-04 + Gradient error = 1.2E-03 + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1421.4411362973 Ry + energy new = -1421.4412480633 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0102189829 bohr + new conv_thr = 0.0000000011 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999977 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999954 0.0000000000 0 0 0 +Al 0.9999999977 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999977 0.9999999977 0.0000000000 0 0 0 +Al 0.9999999977 1.9999999954 0.0000000000 0 0 0 +Al 1.9999999954 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999954 0.9999999977 0.0000000000 0 0 0 +Al 1.9999999954 1.9999999954 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067674 0 0 0 +Al 0.4999999988 1.4999999966 0.7071067674 0 0 0 +Al 0.4999999988 2.4999999943 0.7071067674 0 0 0 +Al 1.4999999966 0.4999999988 0.7071067674 0 0 0 +Al 1.4999999966 1.4999999966 0.7071067674 0 0 0 +Al 1.4999999966 2.4999999943 0.7071067674 0 0 0 +Al 2.4999999943 0.4999999988 0.7071067674 0 0 0 +Al 2.4999999943 1.4999999966 0.7071067674 0 0 0 +Al 2.4999999943 2.4999999943 0.7071067674 0 0 0 +Al 0.0000000000 0.0000000000 1.4347735390 0 0 1 +Al 0.0000000000 0.9999999977 1.4347833256 0 0 1 +Al 0.0000000000 1.9999999954 1.4347833256 0 0 1 +Al 0.9999999977 0.0000000000 1.4347833256 0 0 1 +Al 0.9999999977 0.9999999977 1.4347775122 0 0 1 +Al 0.9999999977 1.9999999954 1.4347775122 0 0 1 +Al 1.9999999954 0.0000000000 1.4347833256 0 0 1 +Al 1.9999999954 0.9999999977 1.4347775122 0 0 1 +Al 1.9999999954 1.9999999954 1.4347775122 0 0 1 +Al 0.4999999988 0.4999999988 2.1612171703 0 0 1 +Al 0.4999999988 1.4999999966 2.1612103369 0 0 1 +Al 0.4999999988 2.4999999943 2.1612171703 0 0 1 +Al 1.4999999966 0.4999999988 2.1612103369 0 0 1 +Al 1.4999999966 1.4999999966 2.1612171021 0 0 1 +Al 1.4999999966 2.4999999943 2.1612103369 0 0 1 +Al 2.4999999943 0.4999999988 2.1612171703 0 0 1 +Al 2.4999999943 1.4999999966 2.1612103369 0 0 1 +Al 2.4999999943 2.4999999943 2.1612171703 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.017E-04 0.000E+00 + + total cpu time spent up to now is 389.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.7 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.49E-09, avg # of iterations = 8.3 + + negative rho (up, down): 1.009E-04 0.000E+00 + + total cpu time spent up to now is 402.1 secs + + total energy = -1421.44138971 Ry + estimated scf accuracy < 0.00008626 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.99E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.056E-04 0.000E+00 + + total cpu time spent up to now is 407.0 secs + + total energy = -1421.44138316 Ry + estimated scf accuracy < 0.00003468 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.21E-08, avg # of iterations = 3.7 + + negative rho (up, down): 1.071E-04 0.000E+00 + + total cpu time spent up to now is 412.7 secs + + total energy = -1421.44138821 Ry + estimated scf accuracy < 0.00000089 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.27E-10, avg # of iterations = 7.0 + + negative rho (up, down): 1.063E-04 0.000E+00 + + total cpu time spent up to now is 419.5 secs + + total energy = -1421.44138872 Ry + estimated scf accuracy < 0.00000206 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.27E-10, avg # of iterations = 1.3 + + negative rho (up, down): 9.747E-05 0.000E+00 + + total cpu time spent up to now is 423.9 secs + + total energy = -1421.44138836 Ry + estimated scf accuracy < 0.00000130 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.27E-10, avg # of iterations = 5.0 + + negative rho (up, down): 9.828E-05 0.000E+00 + + total cpu time spent up to now is 430.7 secs + + total energy = -1421.44138873 Ry + estimated scf accuracy < 0.00000078 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.26E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.020E-04 0.000E+00 + + total cpu time spent up to now is 435.2 secs + + total energy = -1421.44138862 Ry + estimated scf accuracy < 0.00000086 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.26E-10, avg # of iterations = 1.7 + + negative rho (up, down): 1.024E-04 0.000E+00 + + total cpu time spent up to now is 439.9 secs + + total energy = -1421.44138864 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.78E-10, avg # of iterations = 1.7 + + negative rho (up, down): 1.026E-04 0.000E+00 + + total cpu time spent up to now is 445.0 secs + + total energy = -1421.44138864 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.22E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.025E-04 0.000E+00 + + total cpu time spent up to now is 450.6 secs + + total energy = -1421.44138864 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.60E-11, avg # of iterations = 1.7 + + negative rho (up, down): 1.033E-04 0.000E+00 + + total cpu time spent up to now is 455.9 secs + + total energy = -1421.44138863 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-11, avg # of iterations = 6.3 + + negative rho (up, down): 1.028E-04 0.000E+00 + + total cpu time spent up to now is 462.5 secs + + total energy = -1421.44138864 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.55E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.024E-04 0.000E+00 + + total cpu time spent up to now is 467.5 secs + + total energy = -1421.44138864 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.29E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.022E-04 0.000E+00 + + total cpu time spent up to now is 472.1 secs + + total energy = -1421.44138864 Ry + estimated scf accuracy < 3.0E-09 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.80E-12, avg # of iterations = 4.3 + + negative rho (up, down): 1.017E-04 0.000E+00 + + total cpu time spent up to now is 477.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4317 -9.1128 -8.9296 -8.9296 -7.9371 -7.9371 -7.6223 -7.6223 + -7.4438 -6.9852 -6.6377 -6.6377 -6.4631 -6.4631 -6.1478 -5.5107 + -5.5107 -5.4922 -5.1751 -5.1751 -4.5372 -4.5372 -4.2198 -4.2128 + -4.0519 -3.5527 -3.5527 -3.0904 -3.0904 -2.7608 -2.7608 -2.2880 + -2.2880 -2.2074 -2.2074 -2.1401 -1.8998 -1.8115 -1.8115 -1.7783 + -1.6478 -1.6478 -1.3233 -0.9634 -0.9634 -0.8517 -0.5843 -0.5843 + -0.5654 -0.3901 -0.3901 -0.3887 -0.3063 -0.3063 -0.1930 -0.1930 + 0.3611 0.4070 0.4070 0.5665 0.6048 0.8658 0.9198 1.0072 + 1.0072 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1803 -9.6787 -8.8633 -8.6808 -8.3656 -8.1846 -7.6901 -7.3754 + -7.1977 -6.8829 -6.7383 -6.7061 -6.3925 -6.2459 -5.9038 -5.4321 + -5.2663 -5.2498 -5.2235 -4.7790 -4.2975 -4.2945 -3.9906 -3.9743 + -3.9618 -3.8110 -3.7947 -3.4857 -3.3307 -3.3184 -3.0498 -2.8971 + -2.8577 -2.5491 -2.5190 -2.0560 -2.0376 -1.9192 -1.9038 -1.6695 + -1.6657 -1.6006 -1.5710 -1.4275 -1.1999 -1.0933 -1.0237 -0.9750 + -0.5589 -0.5220 -0.3515 -0.0897 0.0341 0.1023 0.2625 0.3113 + 0.3569 0.4366 0.4779 0.6403 0.7062 0.8206 1.1043 1.4631 + 1.7091 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9292 -9.4285 -9.4285 -8.9296 -8.6142 -8.1174 -8.1174 -7.6222 + -6.4918 -6.4617 -6.4617 -6.0002 -6.0002 -5.9748 -5.9748 -5.5103 + -5.1901 -5.1901 -4.9821 -4.9821 -4.7081 -4.7081 -4.5025 -4.5025 + -3.7293 -3.7224 -3.7224 -3.2478 -3.2478 -3.2419 -3.2419 -3.1568 + -3.0911 -3.0911 -2.7567 -2.6138 -2.6138 -2.2412 -1.9123 -1.6827 + -1.6827 -1.4314 -1.2131 -1.2131 -1.0282 -0.9656 -0.9655 -0.8670 + -0.4992 -0.3240 -0.3240 -0.0177 0.1292 0.1411 0.1411 0.5107 + 0.5420 0.6069 0.6069 0.9380 0.9380 0.9734 1.3241 1.3973 + 1.3973 + + the Fermi energy is 0.0862 ev + +! total energy = -1421.44138864 Ry + + total all-electron energy = -17482.581526 Ry + estimated scf accuracy < 3.6E-10 Ry + smearing contrib. (-TS) = -0.01718318 Ry + internal energy E=F+TS = -1421.42420546 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1535.38193762 Ry + hartree contribution = 793.82659870 Ry + xc contribution = -91.07126421 Ry + ewald contribution = 659.61316588 Ry + one-center paw contrib. = -1248.41076822 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 1.017E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00641800 + atom 2 type 1 force = 0.00000000 -0.00000003 -0.00641772 + atom 3 type 1 force = 0.00000000 0.00000003 -0.00641772 + atom 4 type 1 force = -0.00000003 0.00000000 -0.00641772 + atom 5 type 1 force = -0.00000000 -0.00000000 -0.00641789 + atom 6 type 1 force = -0.00000000 0.00000000 -0.00641789 + atom 7 type 1 force = 0.00000003 0.00000000 -0.00641772 + atom 8 type 1 force = 0.00000000 -0.00000000 -0.00641789 + atom 9 type 1 force = 0.00000000 0.00000000 -0.00641789 + atom 10 type 1 force = 0.00000023 0.00000023 0.00482001 + atom 11 type 1 force = -0.00000061 0.00000000 0.00482015 + atom 12 type 1 force = 0.00000023 -0.00000023 0.00482001 + atom 13 type 1 force = 0.00000000 -0.00000061 0.00482015 + atom 14 type 1 force = 0.00000000 0.00000000 0.00481966 + atom 15 type 1 force = 0.00000000 0.00000061 0.00482015 + atom 16 type 1 force = -0.00000023 0.00000023 0.00482001 + atom 17 type 1 force = 0.00000061 0.00000000 0.00482015 + atom 18 type 1 force = -0.00000023 -0.00000023 0.00482001 + atom 19 type 1 force = 0.00000000 0.00000000 0.00092511 + atom 20 type 1 force = 0.00000000 -0.00000066 0.00092013 + atom 21 type 1 force = 0.00000000 0.00000066 0.00092013 + atom 22 type 1 force = -0.00000066 0.00000000 0.00092013 + atom 23 type 1 force = 0.00000001 0.00000001 0.00092262 + atom 24 type 1 force = 0.00000001 -0.00000001 0.00092262 + atom 25 type 1 force = 0.00000066 0.00000000 0.00092013 + atom 26 type 1 force = -0.00000001 0.00000001 0.00092262 + atom 27 type 1 force = -0.00000001 -0.00000001 0.00092262 + atom 28 type 1 force = -0.00000025 -0.00000025 0.00067515 + atom 29 type 1 force = 0.00000068 0.00000000 0.00067719 + atom 30 type 1 force = -0.00000025 0.00000025 0.00067515 + atom 31 type 1 force = 0.00000000 0.00000068 0.00067719 + atom 32 type 1 force = 0.00000000 0.00000000 0.00067466 + atom 33 type 1 force = 0.00000000 -0.00000068 0.00067719 + atom 34 type 1 force = 0.00000025 -0.00000025 0.00067515 + atom 35 type 1 force = -0.00000068 0.00000000 0.00067719 + atom 36 type 1 force = 0.00000025 0.00000025 0.00067515 + + Total force = 0.003429 Total SCF correction = 0.000027 + Energy error = 1.4E-04 + Gradient error = 9.3E-04 + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1421.4412480633 Ry + energy new = -1421.4413886413 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0153284744 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999978 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999956 0.0000000000 0 0 0 +Al 0.9999999978 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999978 0.9999999978 0.0000000000 0 0 0 +Al 0.9999999978 1.9999999956 0.0000000000 0 0 0 +Al 1.9999999956 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999956 0.9999999978 0.0000000000 0 0 0 +Al 1.9999999956 1.9999999956 0.0000000000 0 0 0 +Al 0.4999999989 0.4999999989 0.7071067674 0 0 0 +Al 0.4999999989 1.4999999968 0.7071067674 0 0 0 +Al 0.4999999989 2.4999999945 0.7071067674 0 0 0 +Al 1.4999999968 0.4999999989 0.7071067674 0 0 0 +Al 1.4999999968 1.4999999968 0.7071067674 0 0 0 +Al 1.4999999968 2.4999999945 0.7071067674 0 0 0 +Al 2.4999999945 0.4999999989 0.7071067674 0 0 0 +Al 2.4999999945 1.4999999968 0.7071067674 0 0 0 +Al 2.4999999945 2.4999999945 0.7071067674 0 0 0 +Al 0.0000000000 0.0000000000 1.4368554115 0 0 1 +Al 0.0000000000 0.9999999978 1.4368730518 0 0 1 +Al 0.0000000000 1.9999999956 1.4368730518 0 0 1 +Al 0.9999999978 0.0000000000 1.4368730518 0 0 1 +Al 0.9999999978 0.9999999978 1.4368639644 0 0 1 +Al 0.9999999978 1.9999999956 1.4368639644 0 0 1 +Al 1.9999999956 0.0000000000 1.4368730518 0 0 1 +Al 1.9999999956 0.9999999978 1.4368639644 0 0 1 +Al 1.9999999956 1.9999999956 1.4368639644 0 0 1 +Al 0.4999999989 0.4999999989 2.1640587170 0 0 1 +Al 0.4999999989 1.4999999968 2.1640481672 0 0 1 +Al 0.4999999989 2.4999999945 2.1640587170 0 0 1 +Al 1.4999999968 0.4999999989 2.1640481672 0 0 1 +Al 1.4999999968 1.4999999968 2.1640580488 0 0 1 +Al 1.4999999968 2.4999999945 2.1640481672 0 0 1 +Al 2.4999999945 0.4999999989 2.1640587170 0 0 1 +Al 2.4999999945 1.4999999968 2.1640481672 0 0 1 +Al 2.4999999945 2.4999999945 2.1640587170 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.008E-04 0.000E+00 + + total cpu time spent up to now is 482.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.87E-08, avg # of iterations = 7.3 + + negative rho (up, down): 9.899E-05 0.000E+00 + + total cpu time spent up to now is 497.4 secs + + total energy = -1421.44154150 Ry + estimated scf accuracy < 0.00018283 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.045E-04 0.000E+00 + + total cpu time spent up to now is 501.9 secs + + total energy = -1421.44152683 Ry + estimated scf accuracy < 0.00007549 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.99E-08, avg # of iterations = 4.0 + + negative rho (up, down): 1.066E-04 0.000E+00 + + total cpu time spent up to now is 508.2 secs + + total energy = -1421.44153837 Ry + estimated scf accuracy < 0.00000337 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.12E-09, avg # of iterations = 5.3 + + negative rho (up, down): 1.059E-04 0.000E+00 + + total cpu time spent up to now is 514.9 secs + + total energy = -1421.44153932 Ry + estimated scf accuracy < 0.00000335 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-09, avg # of iterations = 1.0 + + negative rho (up, down): 9.686E-05 0.000E+00 + + total cpu time spent up to now is 519.8 secs + + total energy = -1421.44153881 Ry + estimated scf accuracy < 0.00000230 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.13E-09, avg # of iterations = 4.7 + + negative rho (up, down): 9.751E-05 0.000E+00 + + total cpu time spent up to now is 527.0 secs + + total energy = -1421.44153925 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.97E-10, avg # of iterations = 5.0 + + negative rho (up, down): 1.008E-04 0.000E+00 + + total cpu time spent up to now is 532.9 secs + + total energy = -1421.44153919 Ry + estimated scf accuracy < 0.00000079 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.97E-10, avg # of iterations = 1.7 + + negative rho (up, down): 1.011E-04 0.000E+00 + + total cpu time spent up to now is 537.6 secs + + total energy = -1421.44153921 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.017E-04 0.000E+00 + + total cpu time spent up to now is 541.9 secs + + total energy = -1421.44153921 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.90E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.021E-04 0.000E+00 + + total cpu time spent up to now is 546.3 secs + + total energy = -1421.44153920 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.27E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.028E-04 0.000E+00 + + total cpu time spent up to now is 550.6 secs + + total energy = -1421.44153919 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.30E-11, avg # of iterations = 4.7 + + negative rho (up, down): 1.017E-04 0.000E+00 + + total cpu time spent up to now is 556.4 secs + + total energy = -1421.44153920 Ry + estimated scf accuracy < 8.5E-09 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.91E-12, avg # of iterations = 5.0 + + negative rho (up, down): 1.012E-04 0.000E+00 + + total cpu time spent up to now is 562.2 secs + + total energy = -1421.44153920 Ry + estimated scf accuracy < 1.9E-09 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-12, avg # of iterations = 6.3 + + negative rho (up, down): 1.006E-04 0.000E+00 + + total cpu time spent up to now is 568.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4199 -9.1102 -8.9177 -8.9177 -7.9252 -7.9252 -7.6197 -7.6196 + -7.4319 -6.9817 -6.6350 -6.6349 -6.4512 -6.4512 -6.1451 -5.5070 + -5.5070 -5.4802 -5.1724 -5.1724 -4.5335 -4.5335 -4.2241 -4.2100 + -4.0482 -3.5406 -3.5406 -3.0866 -3.0866 -2.7647 -2.7647 -2.2852 + -2.2852 -2.1952 -2.1952 -2.1362 -1.9036 -1.8153 -1.8153 -1.7660 + -1.6359 -1.6359 -1.3270 -0.9606 -0.9606 -0.8393 -0.5854 -0.5854 + -0.5625 -0.3935 -0.3935 -0.3766 -0.3062 -0.3062 -0.1896 -0.1896 + 0.3640 0.4034 0.4034 0.5622 0.6161 0.8629 0.9228 1.0187 + 1.0187 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1685 -9.6669 -8.8606 -8.6690 -8.3630 -8.1728 -7.6782 -7.3727 + -7.1858 -6.8802 -6.7347 -6.6942 -6.3898 -6.2423 -5.9011 -5.4282 + -5.2626 -5.2379 -5.2128 -4.7753 -4.2908 -4.2855 -3.9864 -3.9785 + -3.9591 -3.8072 -3.7841 -3.4898 -3.3268 -3.3064 -3.0452 -2.8867 + -2.8455 -2.5463 -2.5228 -2.0532 -2.0414 -1.9152 -1.8999 -1.6695 + -1.6666 -1.5978 -1.5749 -1.4156 -1.2036 -1.0971 -1.0117 -0.9709 + -0.5633 -0.5178 -0.3524 -0.0896 0.0376 0.1023 0.2736 0.3107 + 0.3625 0.4488 0.4815 0.6367 0.7020 0.8167 1.1008 1.4707 + 1.7049 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.9174 -9.4167 -9.4167 -8.9178 -8.6115 -8.1147 -8.1147 -7.6196 + -6.4883 -6.4498 -6.4498 -5.9967 -5.9967 -5.9629 -5.9629 -5.5067 + -5.1861 -5.1861 -4.9714 -4.9714 -4.7040 -4.7040 -4.4918 -4.4918 + -3.7335 -3.7198 -3.7198 -3.2460 -3.2460 -3.2450 -3.2450 -3.1447 + -3.0872 -3.0872 -2.7608 -2.6099 -2.6099 -2.2289 -1.9092 -1.6786 + -1.6786 -1.4352 -1.2090 -1.2090 -1.0253 -0.9692 -0.9692 -0.8552 + -0.5028 -0.3285 -0.3285 -0.0059 0.1344 0.1367 0.1367 0.5128 + 0.5544 0.6191 0.6191 0.9338 0.9338 0.9784 1.3270 1.3932 + 1.3932 + + the Fermi energy is 0.0879 ev + +! total energy = -1421.44153921 Ry + + total all-electron energy = -17482.581676 Ry + estimated scf accuracy < 5.4E-11 Ry + smearing contrib. (-TS) = -0.01647084 Ry + internal energy E=F+TS = -1421.42506836 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1532.91492068 Ry + hartree contribution = 792.59769404 Ry + xc contribution = -91.05331903 Ry + ewald contribution = 658.35363582 Ry + one-center paw contrib. = -1248.40815851 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 1.006E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00635885 + atom 2 type 1 force = 0.00000000 -0.00000003 -0.00635839 + atom 3 type 1 force = 0.00000000 0.00000003 -0.00635839 + atom 4 type 1 force = -0.00000003 0.00000000 -0.00635839 + atom 5 type 1 force = -0.00000000 -0.00000000 -0.00635869 + atom 6 type 1 force = -0.00000000 0.00000000 -0.00635869 + atom 7 type 1 force = 0.00000003 0.00000000 -0.00635839 + atom 8 type 1 force = 0.00000000 -0.00000000 -0.00635869 + atom 9 type 1 force = 0.00000000 0.00000000 -0.00635869 + atom 10 type 1 force = 0.00000043 0.00000043 0.00537949 + atom 11 type 1 force = -0.00000094 0.00000000 0.00537979 + atom 12 type 1 force = 0.00000043 -0.00000043 0.00537949 + atom 13 type 1 force = 0.00000000 -0.00000094 0.00537979 + atom 14 type 1 force = 0.00000000 0.00000000 0.00537902 + atom 15 type 1 force = 0.00000000 0.00000094 0.00537979 + atom 16 type 1 force = -0.00000043 0.00000043 0.00537949 + atom 17 type 1 force = 0.00000094 0.00000000 0.00537979 + atom 18 type 1 force = -0.00000043 -0.00000043 0.00537949 + atom 19 type 1 force = 0.00000000 0.00000000 0.00057500 + atom 20 type 1 force = 0.00000000 -0.00000103 0.00056629 + atom 21 type 1 force = 0.00000000 0.00000103 0.00056629 + atom 22 type 1 force = -0.00000103 0.00000000 0.00056629 + atom 23 type 1 force = -0.00000000 -0.00000000 0.00057017 + atom 24 type 1 force = -0.00000000 0.00000000 0.00057017 + atom 25 type 1 force = 0.00000103 0.00000000 0.00056629 + atom 26 type 1 force = 0.00000000 -0.00000000 0.00057017 + atom 27 type 1 force = 0.00000000 0.00000000 0.00057017 + atom 28 type 1 force = -0.00000052 -0.00000052 0.00040860 + atom 29 type 1 force = 0.00000113 0.00000000 0.00041192 + atom 30 type 1 force = -0.00000052 0.00000052 0.00040860 + atom 31 type 1 force = 0.00000000 0.00000113 0.00041192 + atom 32 type 1 force = 0.00000000 0.00000000 0.00040815 + atom 33 type 1 force = 0.00000000 -0.00000113 0.00041192 + atom 34 type 1 force = 0.00000052 -0.00000052 0.00040860 + atom 35 type 1 force = -0.00000113 0.00000000 0.00041192 + atom 36 type 1 force = 0.00000052 0.00000052 0.00040860 + + Total force = 0.002104 Total SCF correction = 0.000007 + Energy error = 1.5E-04 + Gradient error = 5.7E-04 + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1421.4413886413 Ry + energy new = -1421.4415392058 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0229927115 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999979 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999960 0.0000000000 0 0 0 +Al 0.9999999979 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999979 0.9999999979 0.0000000000 0 0 0 +Al 0.9999999979 1.9999999960 0.0000000000 0 0 0 +Al 1.9999999960 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999960 0.9999999979 0.0000000000 0 0 0 +Al 1.9999999960 1.9999999960 0.0000000000 0 0 0 +Al 0.4999999990 0.4999999990 0.7071067675 0 0 0 +Al 0.4999999990 1.4999999970 0.7071067675 0 0 0 +Al 0.4999999990 2.4999999950 0.7071067675 0 0 0 +Al 1.4999999970 0.4999999990 0.7071067675 0 0 0 +Al 1.4999999970 1.4999999970 0.7071067675 0 0 0 +Al 1.4999999970 2.4999999950 0.7071067675 0 0 0 +Al 2.4999999950 0.4999999990 0.7071067675 0 0 0 +Al 2.4999999950 1.4999999970 0.7071067675 0 0 0 +Al 2.4999999950 2.4999999950 0.7071067675 0 0 0 +Al 0.0000000000 0.0000000000 1.4400176689 0 0 1 +Al 0.0000000000 0.9999999979 1.4400431039 0 0 1 +Al 0.0000000000 1.9999999960 1.4400431039 0 0 1 +Al 0.9999999979 0.0000000000 1.4400431039 0 0 1 +Al 0.9999999979 0.9999999979 1.4400308309 0 0 1 +Al 0.9999999979 1.9999999960 1.4400308309 0 0 1 +Al 1.9999999960 0.0000000000 1.4400431039 0 0 1 +Al 1.9999999960 0.9999999979 1.4400308309 0 0 1 +Al 1.9999999960 1.9999999960 1.4400308309 0 0 1 +Al 0.4999999990 0.4999999990 2.1683210371 0 0 1 +Al 0.4999999990 1.4999999970 2.1683063884 0 0 1 +Al 0.4999999990 2.4999999950 2.1683210371 0 0 1 +Al 1.4999999970 0.4999999990 2.1683063884 0 0 1 +Al 1.4999999970 1.4999999970 2.1683193853 0 0 1 +Al 1.4999999970 2.4999999950 2.1683063884 0 0 1 +Al 2.4999999950 0.4999999990 2.1683210371 0 0 1 +Al 2.4999999950 1.4999999970 2.1683063884 0 0 1 +Al 2.4999999950 2.4999999950 2.1683210371 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 9.988E-05 0.000E+00 + + total cpu time spent up to now is 573.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 8.884E-05 0.000E+00 + + total cpu time spent up to now is 580.7 secs + + total energy = -1421.44162477 Ry + estimated scf accuracy < 0.00013354 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-07, avg # of iterations = 4.0 + + negative rho (up, down): 8.752E-05 0.000E+00 + + total cpu time spent up to now is 586.6 secs + + total energy = -1421.44166419 Ry + estimated scf accuracy < 0.00019675 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-07, avg # of iterations = 1.3 + + negative rho (up, down): 1.134E-04 0.000E+00 + + total cpu time spent up to now is 591.3 secs + + total energy = -1421.44158201 Ry + estimated scf accuracy < 0.00032082 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-07, avg # of iterations = 4.0 + + negative rho (up, down): 1.109E-04 0.000E+00 + + total cpu time spent up to now is 597.5 secs + + total energy = -1421.44162751 Ry + estimated scf accuracy < 0.00001540 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-08, avg # of iterations = 4.0 + + negative rho (up, down): 1.063E-04 0.000E+00 + + total cpu time spent up to now is 604.6 secs + + total energy = -1421.44162924 Ry + estimated scf accuracy < 0.00000556 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.15E-09, avg # of iterations = 2.0 + + negative rho (up, down): 9.618E-05 0.000E+00 + + total cpu time spent up to now is 610.1 secs + + total energy = -1421.44162910 Ry + estimated scf accuracy < 0.00000303 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.81E-09, avg # of iterations = 5.7 + + negative rho (up, down): 9.592E-05 0.000E+00 + + total cpu time spent up to now is 617.7 secs + + total energy = -1421.44162964 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.47E-10, avg # of iterations = 5.3 + + negative rho (up, down): 1.002E-04 0.000E+00 + + total cpu time spent up to now is 625.4 secs + + total energy = -1421.44162966 Ry + estimated scf accuracy < 0.00000127 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.47E-10, avg # of iterations = 3.0 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 635.7 secs + + total energy = -1421.44162961 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-10, avg # of iterations = 4.3 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 644.0 secs + + total energy = -1421.44162965 Ry + estimated scf accuracy < 9.7E-09 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.97E-12, avg # of iterations = 9.0 + + negative rho (up, down): 9.998E-05 0.000E+00 + + total cpu time spent up to now is 654.8 secs + + total energy = -1421.44162965 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.97E-12, avg # of iterations = 6.0 + + negative rho (up, down): 9.936E-05 0.000E+00 + + total cpu time spent up to now is 664.3 secs + + total energy = -1421.44162967 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.97E-12, avg # of iterations = 2.3 + + negative rho (up, down): 9.964E-05 0.000E+00 + + total cpu time spent up to now is 673.3 secs + + total energy = -1421.44162967 Ry + estimated scf accuracy < 9.1E-09 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.41E-12, avg # of iterations = 1.7 + + negative rho (up, down): 9.978E-05 0.000E+00 + + total cpu time spent up to now is 680.9 secs + + total energy = -1421.44162967 Ry + estimated scf accuracy < 3.3E-09 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-12, avg # of iterations = 5.0 + + negative rho (up, down): 9.895E-05 0.000E+00 + + total cpu time spent up to now is 689.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 17091 PWs) bands (ev): + + -10.4021 -9.1063 -8.9000 -8.9000 -7.9074 -7.9074 -7.6157 -7.6157 + -7.4141 -6.9763 -6.6310 -6.6310 -6.4333 -6.4333 -6.1410 -5.5015 + -5.5015 -5.4623 -5.1683 -5.1683 -4.5278 -4.5278 -4.2305 -4.2058 + -4.0424 -3.5226 -3.5226 -3.0807 -3.0807 -2.7706 -2.7706 -2.2811 + -2.2811 -2.1769 -2.1769 -2.1301 -1.9093 -1.8210 -1.8210 -1.7475 + -1.6181 -1.6181 -1.3325 -0.9565 -0.9564 -0.8208 -0.5871 -0.5871 + -0.5583 -0.3986 -0.3986 -0.3584 -0.3058 -0.3058 -0.1844 -0.1844 + 0.3682 0.3980 0.3980 0.5558 0.6332 0.8585 0.9273 1.0361 + 1.0361 + + k = 0.0417 0.1250 0.0000 ( 17084 PWs) bands (ev): + + -10.1507 -9.6491 -8.8568 -8.6512 -8.3591 -8.1550 -7.6604 -7.3688 + -7.1680 -6.8762 -6.7293 -6.6763 -6.3858 -6.2368 -5.8971 -5.4226 + -5.2570 -5.2199 -5.1965 -4.7696 -4.2851 -4.2674 -3.9849 -3.9804 + -3.9552 -3.8014 -3.7680 -3.4961 -3.3208 -3.2883 -3.0388 -2.8707 + -2.8274 -2.5422 -2.5287 -2.0490 -2.0471 -1.9091 -1.8938 -1.6751 + -1.6624 -1.5937 -1.5806 -1.3978 -1.2090 -1.1028 -0.9938 -0.9646 + -0.5700 -0.5113 -0.3539 -0.0895 0.0429 0.1020 0.2899 0.3099 + 0.3713 0.4670 0.4870 0.6314 0.6957 0.8108 1.0956 1.4818 + 1.6988 + + k = 0.1250 0.1250 0.0000 ( 17070 PWs) bands (ev): + + -9.8996 -9.3989 -9.3989 -8.9000 -8.6077 -8.1108 -8.1108 -7.6156 + -6.4828 -6.4319 -6.4319 -5.9911 -5.9911 -5.9449 -5.9449 -5.5011 + -5.1805 -5.1804 -4.9551 -4.9551 -4.6982 -4.6982 -4.4756 -4.4756 + -3.7398 -3.7158 -3.7158 -3.2522 -3.2522 -3.2410 -3.2410 -3.1265 + -3.0812 -3.0812 -2.7669 -2.6039 -2.6039 -2.2105 -1.9046 -1.6724 + -1.6724 -1.4407 -1.2027 -1.2027 -1.0211 -0.9747 -0.9746 -0.8376 + -0.5081 -0.3351 -0.3351 0.0117 0.1302 0.1302 0.1426 0.5160 + 0.5730 0.6374 0.6374 0.9275 0.9275 0.9862 1.3313 1.3869 + 1.3869 + + the Fermi energy is 0.0905 ev + +! total energy = -1421.44162967 Ry + + total all-electron energy = -17482.581767 Ry + estimated scf accuracy < 1.7E-10 Ry + smearing contrib. (-TS) = -0.01540994 Ry + internal energy E=F+TS = -1421.42621973 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1529.20945053 Ry + hartree contribution = 790.75249408 Ry + xc contribution = -91.02655593 Ry + ewald contribution = 656.46159190 Ry + one-center paw contrib. = -1248.40429925 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 9.895E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00626549 + atom 2 type 1 force = 0.00000000 -0.00000005 -0.00626490 + atom 3 type 1 force = 0.00000000 0.00000005 -0.00626490 + atom 4 type 1 force = -0.00000005 0.00000000 -0.00626490 + atom 5 type 1 force = 0.00000003 0.00000003 -0.00626532 + atom 6 type 1 force = 0.00000003 -0.00000003 -0.00626532 + atom 7 type 1 force = 0.00000005 0.00000000 -0.00626490 + atom 8 type 1 force = -0.00000003 0.00000003 -0.00626532 + atom 9 type 1 force = -0.00000003 -0.00000003 -0.00626532 + atom 10 type 1 force = 0.00000066 0.00000066 0.00621272 + atom 11 type 1 force = -0.00000123 0.00000000 0.00621328 + atom 12 type 1 force = 0.00000066 -0.00000066 0.00621272 + atom 13 type 1 force = 0.00000000 -0.00000123 0.00621328 + atom 14 type 1 force = 0.00000000 0.00000000 0.00621225 + atom 15 type 1 force = 0.00000000 0.00000123 0.00621328 + atom 16 type 1 force = -0.00000066 0.00000066 0.00621272 + atom 17 type 1 force = 0.00000123 0.00000000 0.00621328 + atom 18 type 1 force = -0.00000066 -0.00000066 0.00621272 + atom 19 type 1 force = 0.00000000 0.00000000 0.00004192 + atom 20 type 1 force = 0.00000000 -0.00000138 0.00002950 + atom 21 type 1 force = 0.00000000 0.00000138 0.00002950 + atom 22 type 1 force = -0.00000138 0.00000000 0.00002950 + atom 23 type 1 force = -0.00000001 -0.00000001 0.00003455 + atom 24 type 1 force = -0.00000001 0.00000001 0.00003455 + atom 25 type 1 force = 0.00000138 0.00000000 0.00002950 + atom 26 type 1 force = 0.00000001 -0.00000001 0.00003455 + atom 27 type 1 force = 0.00000001 0.00000001 0.00003455 + atom 28 type 1 force = -0.00000080 -0.00000080 0.00001710 + atom 29 type 1 force = 0.00000151 0.00000000 0.00002173 + atom 30 type 1 force = -0.00000080 0.00000080 0.00001710 + atom 31 type 1 force = 0.00000000 0.00000151 0.00002173 + atom 32 type 1 force = 0.00000000 0.00000000 0.00001673 + atom 33 type 1 force = 0.00000000 -0.00000151 0.00002173 + atom 34 type 1 force = 0.00000080 -0.00000080 0.00001710 + atom 35 type 1 force = -0.00000151 0.00000000 0.00002173 + atom 36 type 1 force = 0.00000080 0.00000080 0.00001710 + + Total force = 0.000116 Total SCF correction = 0.000008 + Energy error = 9.0E-05 + Gradient error = 4.2E-05 + + bfgs converged in 9 scf cycles and 8 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4416296670 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999979 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999960 0.0000000000 0 0 0 +Al 0.9999999979 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999979 0.9999999979 0.0000000000 0 0 0 +Al 0.9999999979 1.9999999960 0.0000000000 0 0 0 +Al 1.9999999960 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999960 0.9999999979 0.0000000000 0 0 0 +Al 1.9999999960 1.9999999960 0.0000000000 0 0 0 +Al 0.4999999990 0.4999999990 0.7071067675 0 0 0 +Al 0.4999999990 1.4999999970 0.7071067675 0 0 0 +Al 0.4999999990 2.4999999950 0.7071067675 0 0 0 +Al 1.4999999970 0.4999999990 0.7071067675 0 0 0 +Al 1.4999999970 1.4999999970 0.7071067675 0 0 0 +Al 1.4999999970 2.4999999950 0.7071067675 0 0 0 +Al 2.4999999950 0.4999999990 0.7071067675 0 0 0 +Al 2.4999999950 1.4999999970 0.7071067675 0 0 0 +Al 2.4999999950 2.4999999950 0.7071067675 0 0 0 +Al 0.0000000000 0.0000000000 1.4400176689 0 0 1 +Al 0.0000000000 0.9999999979 1.4400431039 0 0 1 +Al 0.0000000000 1.9999999960 1.4400431039 0 0 1 +Al 0.9999999979 0.0000000000 1.4400431039 0 0 1 +Al 0.9999999979 0.9999999979 1.4400308309 0 0 1 +Al 0.9999999979 1.9999999960 1.4400308309 0 0 1 +Al 1.9999999960 0.0000000000 1.4400431039 0 0 1 +Al 1.9999999960 0.9999999979 1.4400308309 0 0 1 +Al 1.9999999960 1.9999999960 1.4400308309 0 0 1 +Al 0.4999999990 0.4999999990 2.1683210371 0 0 1 +Al 0.4999999990 1.4999999970 2.1683063884 0 0 1 +Al 0.4999999990 2.4999999950 2.1683210371 0 0 1 +Al 1.4999999970 0.4999999990 2.1683063884 0 0 1 +Al 1.4999999970 1.4999999970 2.1683193853 0 0 1 +Al 1.4999999970 2.4999999950 2.1683063884 0 0 1 +Al 2.4999999950 0.4999999990 2.1683210371 0 0 1 +Al 2.4999999950 1.4999999970 2.1683063884 0 0 1 +Al 2.4999999950 2.4999999950 2.1683210371 0 0 1 +End final coordinates + + + + Writing output data file ./tmp/Al.save/ + + init_run : 2.46s CPU 2.99s WALL ( 1 calls) + electrons : 561.32s CPU 648.85s WALL ( 9 calls) + update_pot : 7.04s CPU 7.34s WALL ( 8 calls) + forces : 16.35s CPU 23.09s WALL ( 9 calls) + + Called by init_run: + wfcinit : 1.42s CPU 1.48s WALL ( 1 calls) + potinit : 0.61s CPU 0.64s WALL ( 1 calls) + hinit0 : 0.13s CPU 0.15s WALL ( 1 calls) + + Called by electrons: + c_bands : 322.45s CPU 351.38s WALL ( 115 calls) + sum_band : 82.67s CPU 115.87s WALL ( 115 calls) + v_of_rho : 11.46s CPU 12.89s WALL ( 117 calls) + newd : 32.53s CPU 53.45s WALL ( 117 calls) + PAW_pot : 76.60s CPU 79.28s WALL ( 125 calls) + mix_rho : 47.53s CPU 49.45s WALL ( 115 calls) + + Called by c_bands: + init_us_2 : 5.88s CPU 6.54s WALL ( 744 calls) + cegterg : 304.01s CPU 331.63s WALL ( 345 calls) + + Called by *egterg: + cdiaghg : 5.99s CPU 6.73s WALL ( 1625 calls) + h_psi : 179.11s CPU 194.40s WALL ( 1673 calls) + s_psi : 37.43s CPU 42.50s WALL ( 1673 calls) + g_psi : 0.32s CPU 0.33s WALL ( 1325 calls) + + Called by h_psi: + h_psi:calbec : 45.78s CPU 51.46s WALL ( 1673 calls) + vloc_psi : 92.32s CPU 96.01s WALL ( 1673 calls) + add_vuspsi : 40.65s CPU 46.38s WALL ( 1673 calls) + + General routines + calbec : 66.72s CPU 74.57s WALL ( 2150 calls) + fft : 9.54s CPU 10.26s WALL ( 1617 calls) + ffts : 28.06s CPU 28.75s WALL ( 25277 calls) + fftw : 112.45s CPU 116.76s WALL ( 140475 calls) + interpolate : 0.87s CPU 0.99s WALL ( 117 calls) + + Parallel routines + fft_scatt_xy : 11.25s CPU 11.61s WALL ( 167369 calls) + fft_scatt_yz : 39.68s CPU 42.03s WALL ( 167369 calls) + + PWSCF : 9m55.91s CPU 11m32.55s WALL + + + This run was terminated on: 15: 2: 2 14May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_661110 b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_661110 new file mode 100644 index 0000000..5246a88 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_661110 @@ -0,0 +1,595 @@ + + Program PWSCF v.6.7MaX starts on 14May2025 at 15:10: 6 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 4 processor cores + Number of MPI processes: 4 + Threads/MPI process: 1 + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Found symmetry operation: I + ( 0.0000 0.3333 0.0000) + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1047 416 116 135019 34125 4950 + Max 1048 418 117 135026 34130 4955 + Sum 4189 1669 465 540087 136511 19809 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0277778 0.0277778 0.0000000), wk = 0.2222222 + k( 2) = ( 0.0277778 0.0833333 0.0000000), wk = 0.4444444 + k( 3) = ( 0.0277778 0.1388889 0.0000000), wk = 0.4444444 + k( 4) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222 + k( 5) = ( 0.0833333 0.1388889 0.0000000), wk = 0.4444444 + k( 6) = ( 0.1388889 0.1388889 0.0000000), wk = 0.2222222 + + Dense grid: 540087 G-vectors FFT dimensions: ( 75, 75, 200) + + Smooth grid: 136511 G-vectors FFT dimensions: ( 48, 48, 125) + + Estimated max dynamical RAM per process > 750.43 MB + + Estimated total dynamical RAM > 2.93 GB + + Initial potential from superposition of free atoms + + starting charge 107.91755, renormalised to 108.00000 + + negative rho (up, down): 2.512E-04 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 4.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + total cpu time spent up to now is 13.2 secs + + total energy = -1421.45385881 Ry + estimated scf accuracy < 1.84464199 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.71E-03, avg # of iterations = 3.7 + + total cpu time spent up to now is 19.7 secs + + total energy = -1421.21177449 Ry + estimated scf accuracy < 1.23647250 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-03, avg # of iterations = 2.5 + + total cpu time spent up to now is 27.6 secs + + total energy = -1421.41231860 Ry + estimated scf accuracy < 0.27423427 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.54E-04, avg # of iterations = 2.5 + + total cpu time spent up to now is 34.6 secs + + total energy = -1421.46365724 Ry + estimated scf accuracy < 0.06213896 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.75E-05, avg # of iterations = 6.5 + + total cpu time spent up to now is 48.7 secs + + total energy = -1421.44766889 Ry + estimated scf accuracy < 0.11466626 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.75E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 56.4 secs + + total energy = -1421.45221124 Ry + estimated scf accuracy < 0.05556195 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.14E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.456E-02 0.000E+00 + + total cpu time spent up to now is 63.2 secs + + total energy = -1421.44370573 Ry + estimated scf accuracy < 0.05752419 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.14E-05, avg # of iterations = 2.0 + + negative rho (up, down): 4.279E-02 0.000E+00 + + total cpu time spent up to now is 70.8 secs + + total energy = -1421.44568606 Ry + estimated scf accuracy < 0.00869927 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 8.05E-06, avg # of iterations = 7.3 + + negative rho (up, down): 1.237E-02 0.000E+00 + + total cpu time spent up to now is 84.0 secs + + total energy = -1421.44969793 Ry + estimated scf accuracy < 0.01251236 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.05E-06, avg # of iterations = 2.3 + + negative rho (up, down): 6.320E-03 0.000E+00 + + total cpu time spent up to now is 95.2 secs + + total energy = -1421.44812962 Ry + estimated scf accuracy < 0.02906318 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.05E-06, avg # of iterations = 2.0 + + negative rho (up, down): 7.701E-04 0.000E+00 + + total cpu time spent up to now is 104.0 secs + + total energy = -1421.44620486 Ry + estimated scf accuracy < 0.01153772 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.05E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.148E-04 0.000E+00 + + total cpu time spent up to now is 111.6 secs + + total energy = -1421.44725892 Ry + estimated scf accuracy < 0.00044141 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 4.09E-07, avg # of iterations = 8.8 + + negative rho (up, down): 3.577E-04 0.000E+00 + + total cpu time spent up to now is 124.7 secs + + total energy = -1421.44771004 Ry + estimated scf accuracy < 0.00109720 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.09E-07, avg # of iterations = 3.7 + + negative rho (up, down): 3.476E-04 0.000E+00 + + total cpu time spent up to now is 133.0 secs + + total energy = -1421.44755729 Ry + estimated scf accuracy < 0.00106753 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.09E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.644E-04 0.000E+00 + + total cpu time spent up to now is 140.8 secs + + total energy = -1421.44759430 Ry + estimated scf accuracy < 0.00010200 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.44E-08, avg # of iterations = 4.2 + + negative rho (up, down): 4.800E-05 0.000E+00 + + total cpu time spent up to now is 148.8 secs + + total energy = -1421.44760426 Ry + estimated scf accuracy < 0.00000873 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.08E-09, avg # of iterations = 6.2 + + negative rho (up, down): 9.366E-05 0.000E+00 + + total cpu time spent up to now is 159.9 secs + + total energy = -1421.44760868 Ry + estimated scf accuracy < 0.00000499 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.62E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.036E-04 0.000E+00 + + total cpu time spent up to now is 166.8 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 17097 PWs) bands (ev): + + -10.4568 -9.1331 -8.7884 -8.7884 -8.1265 -8.1265 -7.4777 -7.4777 + -7.1404 -7.0099 -6.8211 -6.8211 -6.4874 -6.4874 -5.8422 -5.8387 + -5.3722 -5.3722 -5.1945 -5.1945 -4.7231 -4.7231 -4.5515 -4.2372 + -3.7544 -3.2579 -3.2579 -3.1144 -3.1144 -2.6204 -2.6204 -2.4793 + -1.9943 -1.9943 -1.9827 -1.9827 -1.9779 -1.9779 -1.9171 -1.8205 + -1.8205 -1.6473 -1.0296 -1.0285 -0.7668 -0.7668 -0.5809 -0.5809 + -0.4290 -0.4078 -0.4078 -0.3176 -0.3176 -0.2702 0.0906 0.0906 + 0.1888 0.2485 0.2485 0.2675 0.4270 0.5858 0.5858 1.0531 + 1.1239 + + k = 0.0278 0.0833 0.0000 ( 17101 PWs) bands (ev): + + -10.3450 -9.3424 -9.0222 -8.6779 -8.0274 -8.0166 -7.6874 -7.3680 + -7.3583 -7.0311 -6.9000 -6.7119 -6.3848 -6.0596 -5.9158 -5.7339 + -5.7305 -5.2636 -5.0881 -4.6150 -4.4449 -4.4294 -4.2910 -4.1280 + -3.9707 -3.8085 -3.6476 -3.1542 -3.1527 -3.1524 -2.8835 -2.5131 + -2.3738 -2.3411 -2.2526 -1.8907 -1.8820 -1.8715 -1.8130 -1.7462 + -1.6264 -1.5546 -1.3886 -1.0996 -1.0827 -0.9991 -0.9196 -0.9114 + -0.8861 -0.6665 -0.6316 -0.2152 0.0173 0.1348 0.1794 0.1911 + 0.3522 0.5637 0.6354 0.6786 0.8008 0.8369 1.0535 1.0810 + 1.2160 + + k = 0.0278 0.1389 0.0000 ( 17064 PWs) bands (ev): + + -10.1216 -9.7872 -8.8005 -8.4686 -8.4571 -8.1267 -7.7969 -7.4681 + -7.1489 -6.8208 -6.6807 -6.4938 -6.4857 -6.3524 -6.1676 -5.5186 + -5.1802 -5.0468 -4.8736 -4.7223 -4.3992 -4.2416 -4.2211 -4.0764 + -3.9303 -3.9101 -3.5844 -3.5812 -3.3183 -3.1162 -2.9583 -2.9482 + -2.6471 -2.6439 -2.2991 -2.1723 -2.0469 -1.9790 -1.6857 -1.6844 + -1.6588 -1.6051 -1.5372 -1.4018 -1.3842 -1.3405 -1.2946 -0.9214 + -0.6173 -0.4691 -0.3520 -0.1861 -0.0263 -0.0118 0.2895 0.3905 + 0.5115 0.5592 0.6829 0.7619 0.7917 0.8682 1.1688 1.5987 + 1.6423 + + k = 0.0833 0.0833 0.0000 ( 17060 PWs) bands (ev): + + -10.2332 -9.2314 -9.2314 -8.9112 -8.2367 -7.9172 -7.9172 -7.2490 + -7.2490 -6.9300 -6.7903 -6.2700 -6.2700 -5.9511 -5.9511 -5.8068 + -5.8068 -4.9798 -4.9798 -4.8301 -4.3480 -4.3234 -4.3234 -4.0189 + -3.8631 -3.8631 -3.3842 -3.3842 -3.0765 -3.0478 -3.0478 -3.0444 + -3.0444 -2.9020 -2.9020 -2.1190 -2.1190 -2.0791 -2.0587 -1.7089 + -1.2821 -1.2821 -1.0261 -0.8404 -0.8086 -0.8086 -0.7818 -0.7818 + -0.6726 -0.5386 -0.5386 -0.3332 -0.3332 -0.2050 0.0954 0.0954 + 0.1500 0.6282 0.7257 0.7257 0.9407 0.9407 1.0133 1.1527 + 1.2510 + + k = 0.0833 0.1389 0.0000 ( 17045 PWs) bands (ev): + + -10.0100 -9.6758 -9.0097 -8.6897 -8.6779 -8.3582 -7.6972 -7.3679 + -7.0306 -6.7040 -6.5711 -6.3771 -6.2430 -5.7344 -5.5891 -5.4113 + -5.4102 -5.4069 -5.2632 -5.0723 -4.4536 -4.1143 -4.1122 -4.1089 + -3.8012 -3.7977 -3.6485 -3.5227 -3.4757 -3.3276 -3.1639 -3.0097 + -2.8387 -2.8286 -2.6613 -2.5275 -2.5063 -2.2565 -2.0668 -2.0588 + -1.5010 -1.4134 -1.1903 -1.1275 -1.0696 -0.7524 -0.6040 -0.5735 + -0.3628 -0.3005 -0.2962 -0.2619 -0.2476 -0.2266 -0.1525 0.5267 + 0.5963 0.6148 0.6774 0.8691 0.8946 1.0460 1.0891 1.1483 + 1.5300 + + k = 0.1389 0.1389 0.0000 ( 17066 PWs) bands (ev): + + -9.7870 -9.4534 -9.4534 -9.1205 -8.4686 -8.1375 -8.1375 -7.8071 + -6.3523 -6.1606 -6.1606 -6.0246 -6.0246 -5.8367 -5.8367 -5.6978 + -5.1972 -5.1972 -4.8773 -4.8773 -4.8570 -4.8570 -4.5352 -4.5352 + -3.9014 -3.9014 -3.5839 -3.5837 -3.5837 -3.2591 -3.2591 -2.9354 + -2.7973 -2.7973 -2.7622 -2.4797 -2.4797 -2.2644 -1.8564 -1.8564 + -1.5425 -1.5425 -1.5261 -1.2930 -1.0461 -0.9823 -0.9823 -0.8935 + -0.6715 -0.4265 -0.0396 -0.0396 0.2700 0.2700 0.4374 0.5253 + 0.8205 0.8205 0.8283 0.9115 0.9474 0.9808 0.9808 1.1269 + 1.1269 + + the Fermi energy is 0.0743 ev + +! total energy = -1421.44760928 Ry + + total all-electron energy = -17482.587746 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = 0.00255007 Ry + internal energy E=F+TS = -1421.45015935 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.70936298 Ry + hartree contribution = 796.04558513 Ry + xc contribution = -91.10134011 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.41396599 Ry + + convergence has been achieved in 18 iterations + + negative rho (up, down): 1.036E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00465006 + atom 2 type 1 force = 0.00000000 0.00000000 -0.00464995 + atom 3 type 1 force = 0.00000000 -0.00000000 -0.00464995 + atom 4 type 1 force = 0.00000000 0.00000000 -0.00464995 + atom 5 type 1 force = 0.00000003 0.00000003 -0.00464968 + atom 6 type 1 force = 0.00000003 -0.00000003 -0.00464968 + atom 7 type 1 force = -0.00000000 0.00000000 -0.00464995 + atom 8 type 1 force = -0.00000003 0.00000003 -0.00464968 + atom 9 type 1 force = -0.00000003 -0.00000003 -0.00464968 + atom 10 type 1 force = -0.00000043 -0.00000043 0.00502178 + atom 11 type 1 force = 0.00000042 0.00000000 0.00502149 + atom 12 type 1 force = -0.00000043 0.00000043 0.00502178 + atom 13 type 1 force = 0.00000000 0.00000042 0.00502149 + atom 14 type 1 force = 0.00000000 0.00000000 0.00502216 + atom 15 type 1 force = 0.00000000 -0.00000042 0.00502149 + atom 16 type 1 force = 0.00000043 -0.00000043 0.00502178 + atom 17 type 1 force = -0.00000042 0.00000000 0.00502149 + atom 18 type 1 force = 0.00000043 0.00000043 0.00502178 + atom 19 type 1 force = 0.00000000 0.00000000 0.00013539 + atom 20 type 1 force = 0.00000000 0.00000013 0.00013748 + atom 21 type 1 force = 0.00000000 -0.00000013 0.00013748 + atom 22 type 1 force = 0.00000013 0.00000000 0.00013748 + atom 23 type 1 force = 0.00000034 0.00000034 0.00013725 + atom 24 type 1 force = 0.00000034 -0.00000034 0.00013725 + atom 25 type 1 force = -0.00000013 0.00000000 0.00013748 + atom 26 type 1 force = -0.00000034 0.00000034 0.00013725 + atom 27 type 1 force = -0.00000034 -0.00000034 0.00013725 + atom 28 type 1 force = 0.00000005 0.00000005 -0.00050903 + atom 29 type 1 force = 0.00000035 0.00000000 -0.00050881 + atom 30 type 1 force = 0.00000005 -0.00000005 -0.00050903 + atom 31 type 1 force = 0.00000000 0.00000035 -0.00050881 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00050956 + atom 33 type 1 force = 0.00000000 -0.00000035 -0.00050881 + atom 34 type 1 force = -0.00000005 0.00000005 -0.00050903 + atom 35 type 1 force = -0.00000035 0.00000000 -0.00050881 + atom 36 type 1 force = -0.00000005 -0.00000005 -0.00050903 + + Total force = 0.001581 Total SCF correction = 0.000104 + + BFGS Geometry Optimization + Energy error = 0.0E+00 + Gradient error = 5.1E-04 + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4476092828 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +End final coordinates + + + + Writing output data file ./tmp/Al.save/ + + init_run : 3.86s CPU 4.39s WALL ( 1 calls) + electrons : 138.63s CPU 162.33s WALL ( 1 calls) + forces : 2.43s CPU 3.06s WALL ( 1 calls) + + Called by init_run: + wfcinit : 2.82s CPU 2.92s WALL ( 1 calls) + potinit : 0.61s CPU 0.64s WALL ( 1 calls) + hinit0 : 0.13s CPU 0.14s WALL ( 1 calls) + + Called by electrons: + c_bands : 95.14s CPU 105.56s WALL ( 18 calls) + sum_band : 19.90s CPU 29.46s WALL ( 18 calls) + v_of_rho : 1.74s CPU 1.97s WALL ( 19 calls) + newd : 4.82s CPU 7.97s WALL ( 19 calls) + PAW_pot : 10.54s CPU 10.86s WALL ( 19 calls) + mix_rho : 7.05s CPU 7.43s WALL ( 18 calls) + + Called by c_bands: + init_us_2 : 1.75s CPU 1.90s WALL ( 228 calls) + cegterg : 89.35s CPU 99.44s WALL ( 108 calls) + + Called by *egterg: + cdiaghg : 1.89s CPU 2.03s WALL ( 496 calls) + h_psi : 54.79s CPU 60.35s WALL ( 502 calls) + s_psi : 10.20s CPU 12.00s WALL ( 502 calls) + g_psi : 0.10s CPU 0.11s WALL ( 388 calls) + + Called by h_psi: + h_psi:calbec : 12.94s CPU 14.79s WALL ( 502 calls) + vloc_psi : 30.51s CPU 32.22s WALL ( 502 calls) + add_vuspsi : 11.24s CPU 13.17s WALL ( 502 calls) + + General routines + calbec : 18.33s CPU 21.01s WALL ( 634 calls) + fft : 1.43s CPU 1.53s WALL ( 256 calls) + ffts : 4.20s CPU 4.40s WALL ( 3548 calls) + fftw : 37.68s CPU 40.87s WALL ( 44806 calls) + interpolate : 0.13s CPU 0.15s WALL ( 19 calls) + + Parallel routines + fft_scatt_xy : 3.03s CPU 3.22s WALL ( 48610 calls) + fft_scatt_yz : 14.14s CPU 16.05s WALL ( 48610 calls) + + PWSCF : 2m25.02s CPU 2m49.98s WALL + + + This run was terminated on: 15:12:56 14May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_881110 b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_881110 new file mode 100644 index 0000000..047fc7f --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_881110 @@ -0,0 +1,4254 @@ + + Program PWSCF v.6.7MaX starts on 12May2025 at 20:49:16 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 4 processor cores + Number of MPI processes: 4 + Threads/MPI process: 1 + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Found symmetry operation: I + ( 0.0000 0.3333 0.0000) + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1047 416 116 135019 34125 4992 + Max 1048 418 117 135026 34130 4999 + Sum 4189 1669 465 540087 136511 19985 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4142135 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4142135 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4142135 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4142135 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4142135 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4142135 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4142135 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4142135 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4142135 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1213203 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1213203 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1213203 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1213203 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1213203 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1213203 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1213203 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1213203 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1213203 ) + + number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0208333 0.0208333 0.0000000), wk = 0.1250000 + k( 2) = ( 0.0208333 0.0625000 0.0000000), wk = 0.2500000 + k( 3) = ( 0.0208333 0.1041667 0.0000000), wk = 0.2500000 + k( 4) = ( 0.0208333 0.1458333 0.0000000), wk = 0.2500000 + k( 5) = ( 0.0625000 0.0625000 0.0000000), wk = 0.1250000 + k( 6) = ( 0.0625000 0.1041667 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0625000 0.1458333 0.0000000), wk = 0.2500000 + k( 8) = ( 0.1041667 0.1041667 0.0000000), wk = 0.1250000 + k( 9) = ( 0.1041667 0.1458333 0.0000000), wk = 0.2500000 + k( 10) = ( 0.1458333 0.1458333 0.0000000), wk = 0.1250000 + + Dense grid: 540087 G-vectors FFT dimensions: ( 75, 75, 200) + + Smooth grid: 136511 G-vectors FFT dimensions: ( 48, 48, 125) + + Estimated max dynamical RAM per process > 767.35 MB + + Estimated total dynamical RAM > 3.00 GB + + Initial potential from superposition of free atoms + + starting charge 107.91755, renormalised to 108.00000 + + negative rho (up, down): 2.634E-04 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 6.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 3.7 + + total cpu time spent up to now is 18.6 secs + + total energy = -1421.44044844 Ry + estimated scf accuracy < 1.91632398 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.77E-03, avg # of iterations = 3.5 + + total cpu time spent up to now is 28.7 secs + + total energy = -1421.16959187 Ry + estimated scf accuracy < 1.31496237 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.22E-03, avg # of iterations = 3.1 + + total cpu time spent up to now is 39.8 secs + + total energy = -1421.38999568 Ry + estimated scf accuracy < 0.38996454 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 49.9 secs + + total energy = -1421.46058493 Ry + estimated scf accuracy < 0.06756378 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.26E-05, avg # of iterations = 6.4 + + total cpu time spent up to now is 63.8 secs + + total energy = -1421.43836457 Ry + estimated scf accuracy < 0.12045593 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.26E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 74.2 secs + + total energy = -1421.44723466 Ry + estimated scf accuracy < 0.03327277 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-05, avg # of iterations = 2.5 + + negative rho (up, down): 2.049E-02 0.000E+00 + + total cpu time spent up to now is 84.1 secs + + total energy = -1421.45270113 Ry + estimated scf accuracy < 0.05599599 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-05, avg # of iterations = 2.0 + + negative rho (up, down): 3.999E-02 0.000E+00 + + total cpu time spent up to now is 93.6 secs + + total energy = -1421.44882273 Ry + estimated scf accuracy < 0.08211410 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.038E-02 0.000E+00 + + total cpu time spent up to now is 102.4 secs + + total energy = -1421.43136344 Ry + estimated scf accuracy < 0.05431302 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-05, avg # of iterations = 2.8 + + negative rho (up, down): 8.342E-03 0.000E+00 + + total cpu time spent up to now is 113.5 secs + + total energy = -1421.44549890 Ry + estimated scf accuracy < 0.01228120 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-05, avg # of iterations = 2.6 + + negative rho (up, down): 8.701E-04 0.000E+00 + + total cpu time spent up to now is 124.3 secs + + total energy = -1421.44585198 Ry + estimated scf accuracy < 0.02961847 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-05, avg # of iterations = 1.1 + + negative rho (up, down): 8.915E-04 0.000E+00 + + total cpu time spent up to now is 133.1 secs + + total energy = -1421.44393945 Ry + estimated scf accuracy < 0.03081425 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.850E-03 0.000E+00 + + total cpu time spent up to now is 141.7 secs + + total energy = -1421.43928571 Ry + estimated scf accuracy < 0.01856072 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-05, avg # of iterations = 2.3 + + negative rho (up, down): 1.530E-03 0.000E+00 + + total cpu time spent up to now is 152.6 secs + + total energy = -1421.44251324 Ry + estimated scf accuracy < 0.00077261 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.15E-07, avg # of iterations = 6.6 + + negative rho (up, down): 1.514E-03 0.000E+00 + + total cpu time spent up to now is 167.8 secs + + total energy = -1421.44261615 Ry + estimated scf accuracy < 0.00174515 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.15E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.004E-03 0.000E+00 + + total cpu time spent up to now is 177.4 secs + + total energy = -1421.44250693 Ry + estimated scf accuracy < 0.00090951 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.15E-07, avg # of iterations = 2.0 + + negative rho (up, down): 6.612E-05 0.000E+00 + + total cpu time spent up to now is 189.1 secs + + total energy = -1421.44256385 Ry + estimated scf accuracy < 0.00012777 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.18E-07, avg # of iterations = 5.9 + + negative rho (up, down): 7.997E-05 0.000E+00 + + total cpu time spent up to now is 201.7 secs + + total energy = -1421.44255919 Ry + estimated scf accuracy < 0.00008456 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 7.83E-08, avg # of iterations = 7.6 + + negative rho (up, down): 1.011E-04 0.000E+00 + + total cpu time spent up to now is 215.6 secs + + total energy = -1421.44257315 Ry + estimated scf accuracy < 0.00000075 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 6.94E-10, avg # of iterations = 13.7 + + negative rho (up, down): 8.463E-05 0.000E+00 + + total cpu time spent up to now is 241.4 secs + + total energy = -1421.44257642 Ry + estimated scf accuracy < 0.00000381 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.94E-10, avg # of iterations = 1.9 + + negative rho (up, down): 1.082E-04 0.000E+00 + + total cpu time spent up to now is 251.5 secs + + total energy = -1421.44257620 Ry + estimated scf accuracy < 0.00000219 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.94E-10, avg # of iterations = 2.9 + + negative rho (up, down): 1.125E-04 0.000E+00 + + total cpu time spent up to now is 268.6 secs + + total energy = -1421.44257633 Ry + estimated scf accuracy < 0.00000028 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.62E-10, avg # of iterations = 4.9 + + negative rho (up, down): 1.067E-04 0.000E+00 + + total cpu time spent up to now is 281.5 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.6020 -9.2135 -8.8509 -8.8509 -8.3545 -8.3545 -7.4765 -7.4765 + -7.1227 -7.0475 -6.9842 -6.9842 -6.6335 -6.6335 -6.1468 -5.7619 + -5.3296 -5.3296 -5.2769 -5.2769 -4.8431 -4.8431 -4.7945 -4.1987 + -3.6345 -3.2477 -3.2477 -3.1552 -3.1552 -2.6790 -2.5245 -2.5245 + -2.2669 -2.2669 -2.0212 -2.0212 -1.9168 -1.9168 -1.8781 -1.7888 + -1.7888 -1.7212 -1.2583 -0.9889 -0.9889 -0.8491 -0.4909 -0.4909 + -0.4393 -0.3933 -0.3933 -0.3558 -0.2228 -0.2228 0.0238 0.1733 + 0.2053 0.2053 0.2111 0.2111 0.2181 0.2843 0.2843 1.0490 + 1.2377 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.5391 -9.2866 -9.1511 -8.7887 -8.2927 -7.9086 -7.7984 -7.5525 + -7.4147 -7.0613 -6.9857 -6.9228 -6.4330 -6.1881 -6.0858 -5.7570 + -5.7011 -5.6023 -5.2686 -4.7824 -4.7344 -4.2982 -4.2553 -4.1423 + -4.1373 -4.0557 -3.5745 -3.1896 -2.9223 -2.8051 -2.6197 -2.5566 + -2.4648 -2.2091 -2.1965 -2.1472 -2.0870 -1.9609 -1.8591 -1.8196 + -1.5285 -1.3126 -1.2890 -1.2422 -1.1956 -0.9323 -0.8980 -0.7748 + -0.7741 -0.6767 -0.6313 -0.2076 -0.1648 0.0297 0.0572 0.0987 + 0.2617 0.2693 0.6347 0.6770 0.6838 0.7884 0.8777 0.9526 + 1.1314 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.4134 -9.6612 -9.0263 -8.6645 -8.2803 -8.1690 -7.9221 -7.4294 + -7.2915 -7.1830 -6.8623 -6.8001 -6.5548 -6.1244 -6.0662 -5.8255 + -5.4812 -5.1467 -5.0021 -4.9821 -4.6609 -4.4181 -4.1383 -4.0147 + -3.9353 -3.6979 -3.6638 -3.6395 -3.3424 -3.2837 -3.0738 -2.9079 + -2.3985 -2.3458 -2.0948 -2.0496 -1.9997 -1.8405 -1.7443 -1.7028 + -1.6394 -1.6111 -1.6068 -1.5458 -1.4535 -1.1250 -1.0778 -1.0075 + -0.8205 -0.7897 -0.2458 -0.1968 -0.0492 0.0062 0.2612 0.3736 + 0.3856 0.4429 0.6326 0.7723 0.9261 1.0186 1.0763 1.0808 + 1.2367 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.2250 -9.9741 -8.8394 -8.5906 -8.4785 -8.2309 -7.9836 -7.7370 + -7.1070 -6.8613 -6.6774 -6.6161 -6.5097 -6.4314 -6.3714 -5.7830 + -5.1439 -4.9642 -4.8218 -4.7212 -4.4790 -4.4228 -4.3493 -4.2370 + -4.1143 -3.8312 -3.6531 -3.5873 -3.4706 -3.0382 -3.0048 -2.9014 + -2.7702 -2.6746 -2.3303 -2.3171 -2.1678 -1.9314 -1.9260 -1.7078 + -1.6604 -1.5735 -1.5279 -1.4214 -1.3855 -1.3494 -1.2955 -0.9260 + -0.6979 -0.6553 -0.4425 -0.2519 -0.2017 0.1234 0.3519 0.4475 + 0.5400 0.5597 0.7572 0.7909 0.8309 0.8708 1.3643 1.4445 + 1.5380 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.4762 -9.2242 -9.2242 -9.0887 -7.9838 -7.8468 -7.8468 -7.7367 + -7.7367 -6.9239 -6.6160 -6.5113 -6.5113 -6.3718 -6.3718 -5.6957 + -5.6957 -5.1561 -5.1561 -5.0624 -4.4786 -4.2377 -4.2377 -4.0831 + -4.0831 -4.0759 -3.7208 -3.0360 -3.0360 -2.9298 -2.9298 -2.8616 + -2.8616 -2.7464 -2.7464 -2.0681 -1.7612 -1.6618 -1.6208 -1.6069 + -1.6069 -1.4684 -1.4684 -1.2346 -1.2346 -0.7864 -0.6789 -0.6735 + -0.6180 -0.6180 -0.5738 -0.5738 -0.2839 -0.2839 0.1103 0.1103 + 0.5281 0.5281 0.5484 0.6033 0.7007 0.7353 0.7353 0.7920 + 1.1332 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.3506 -9.5987 -9.0997 -8.9640 -8.3547 -8.2182 -7.7232 -7.6136 + -7.1217 -6.9840 -6.8774 -6.8006 -6.2495 -6.0630 -5.9035 -5.7647 + -5.5735 -5.5192 -4.9221 -4.8424 -4.5567 -4.4688 -4.1168 -3.9650 + -3.9534 -3.7412 -3.6371 -3.5806 -3.3946 -3.2672 -3.2228 -3.1361 + -2.7407 -2.6293 -2.4868 -2.4508 -2.4040 -2.0187 -1.9391 -1.6443 + -1.5476 -1.3485 -1.1938 -1.1278 -1.0399 -0.9489 -0.7310 -0.6345 + -0.6170 -0.5007 -0.4910 -0.4595 -0.3849 -0.1955 0.2008 0.2103 + 0.2140 0.4171 0.6897 0.8416 0.8458 0.8518 0.9842 1.1294 + 1.4168 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.1622 -9.9115 -8.9131 -8.7771 -8.6646 -8.5285 -7.5380 -7.4291 + -7.2914 -7.1835 -6.6158 -6.4488 -6.3698 -6.0665 -5.8229 -5.7226 + -5.3903 -5.2396 -5.1465 -5.0833 -4.5256 -4.3627 -3.9357 -3.8837 + -3.8277 -3.7886 -3.7700 -3.6948 -3.5552 -3.5262 -3.1761 -3.1552 + -2.9784 -2.5594 -2.4934 -2.4546 -2.3185 -2.2709 -2.2237 -1.8322 + -1.7935 -1.4694 -1.2369 -1.1690 -1.0983 -0.9734 -0.9306 -0.7860 + -0.4223 -0.3249 -0.2893 -0.1431 -0.0909 -0.0648 0.0369 0.2269 + 0.3627 0.5057 0.5399 0.6845 0.8742 1.0045 1.0264 1.2583 + 1.4267 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.2249 -9.4737 -9.4737 -8.8394 -8.7267 -8.0942 -8.0942 -7.3530 + -6.9992 -6.9992 -6.6774 -6.2672 -6.2672 -5.9404 -5.9404 -5.6431 + -5.6431 -5.2073 -4.9172 -4.9172 -4.8024 -4.8024 -4.0907 -4.0907 + -3.8869 -3.8310 -3.5160 -3.5160 -3.4627 -3.4627 -3.1013 -3.1013 + -2.8010 -2.8010 -2.7553 -2.7553 -2.5621 -2.3767 -2.2993 -1.5275 + -1.4296 -1.4296 -1.0177 -0.9124 -0.8319 -0.8319 -0.7286 -0.7286 + -0.6138 -0.6138 -0.4841 -0.1342 -0.0991 -0.0991 0.0176 0.0799 + 0.0799 0.3814 0.7563 1.0126 1.1005 1.1005 1.2216 1.2216 + 1.2994 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -10.0367 -9.7862 -9.2866 -9.0375 -8.6527 -8.4043 -7.9085 -7.6614 + -6.8157 -6.5715 -6.4927 -6.3270 -6.2470 -5.7567 -5.6018 -5.6003 + -5.5122 -5.4611 -5.2189 -4.9623 -4.8819 -4.6233 -4.3856 -4.2427 + -4.2410 -3.6478 -3.5286 -3.4043 -3.3353 -3.2858 -3.2702 -3.0965 + -3.0498 -2.9194 -2.8589 -2.6776 -2.6680 -2.1524 -2.1465 -1.9536 + -1.4464 -1.3673 -1.3525 -1.2529 -1.1200 -1.0187 -0.6730 -0.6567 + -0.4386 -0.4237 -0.2068 -0.1043 -0.0261 0.0292 0.1112 0.1387 + 0.6217 0.6669 0.6749 0.7420 0.9490 1.2746 1.2893 1.3094 + 1.3419 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.8487 -9.5986 -9.5986 -9.3490 -8.4663 -8.2181 -8.2181 -7.9704 + -6.3084 -6.1448 -6.1448 -6.0629 -6.0629 -5.9023 -5.9023 -5.8179 + -5.4211 -5.4211 -5.1808 -5.1808 -4.7813 -4.7812 -4.5405 -4.5405 + -4.0633 -4.0633 -3.8249 -3.8249 -3.4649 -3.2218 -3.2218 -2.9793 + -2.7252 -2.6801 -2.6801 -2.4423 -2.4423 -2.4150 -1.9750 -1.9750 + -1.7394 -1.7394 -1.4378 -1.1775 -1.1334 -1.0392 -0.9450 -0.9450 + -0.7593 -0.7123 0.1487 0.1487 0.3763 0.3803 0.3803 0.6315 + 0.6574 0.7951 0.7951 0.8307 0.8971 1.0062 1.0062 1.0249 + 1.0249 + + the Fermi energy is 0.0553 ev + +! total energy = -1421.44257631 Ry + + total all-electron energy = -17482.582713 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.00119232 Ry + internal energy E=F+TS = -1421.44138399 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1568.24463926 Ry + hartree contribution = 810.23923359 Ry + xc contribution = -91.32952912 Ry + ewald contribution = 676.34223543 Ry + one-center paw contrib. = -1248.44868463 Ry + + convergence has been achieved in 23 iterations + + negative rho (up, down): 1.067E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00567578 + atom 2 type 1 force = 0.00000000 0.00000013 -0.00567567 + atom 3 type 1 force = -0.00000000 -0.00000013 -0.00567567 + atom 4 type 1 force = 0.00000013 -0.00000000 -0.00567567 + atom 5 type 1 force = 0.00000013 0.00000013 -0.00567556 + atom 6 type 1 force = 0.00000013 -0.00000013 -0.00567556 + atom 7 type 1 force = -0.00000013 -0.00000000 -0.00567567 + atom 8 type 1 force = -0.00000013 0.00000013 -0.00567556 + atom 9 type 1 force = -0.00000013 -0.00000013 -0.00567556 + atom 10 type 1 force = 0.00000000 0.00000000 0.00058842 + atom 11 type 1 force = 0.00000013 0.00000000 0.00058827 + atom 12 type 1 force = 0.00000000 -0.00000000 0.00058842 + atom 13 type 1 force = 0.00000000 0.00000013 0.00058827 + atom 14 type 1 force = 0.00000000 0.00000000 0.00058835 + atom 15 type 1 force = 0.00000000 -0.00000013 0.00058827 + atom 16 type 1 force = -0.00000000 0.00000000 0.00058842 + atom 17 type 1 force = -0.00000013 0.00000000 0.00058827 + atom 18 type 1 force = -0.00000000 -0.00000000 0.00058842 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00058851 + atom 20 type 1 force = 0.00000000 0.00000002 -0.00058824 + atom 21 type 1 force = 0.00000000 -0.00000002 -0.00058824 + atom 22 type 1 force = 0.00000002 0.00000000 -0.00058824 + atom 23 type 1 force = 0.00000012 0.00000012 -0.00058832 + atom 24 type 1 force = 0.00000012 -0.00000012 -0.00058832 + atom 25 type 1 force = -0.00000002 0.00000000 -0.00058824 + atom 26 type 1 force = -0.00000012 0.00000012 -0.00058832 + atom 27 type 1 force = -0.00000012 -0.00000012 -0.00058832 + atom 28 type 1 force = -0.00000005 -0.00000005 0.00567570 + atom 29 type 1 force = -0.00000001 0.00000000 0.00567561 + atom 30 type 1 force = -0.00000005 0.00000005 0.00567570 + atom 31 type 1 force = 0.00000000 -0.00000001 0.00567561 + atom 32 type 1 force = 0.00000000 0.00000000 0.00567506 + atom 33 type 1 force = 0.00000000 0.00000001 0.00567561 + atom 34 type 1 force = 0.00000005 -0.00000005 0.00567570 + atom 35 type 1 force = 0.00000001 0.00000000 0.00567561 + atom 36 type 1 force = 0.00000005 0.00000005 0.00567570 + + Total force = 0.017118 Total SCF correction = 0.000164 + + BFGS Geometry Optimization + Energy error = 0.0E+00 + Gradient error = 5.7E-03 + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1421.4425763115 Ry + + new trust radius = 0.0056756987 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 0.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 0.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 0.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 0.0000000000 0.0000000000 1.4141044435 0 0 1 +Al 0.0000000000 1.0000000000 1.4141044945 0 0 1 +Al 0.0000000000 2.0000000000 1.4141044945 0 0 1 +Al 1.0000000000 0.0000000000 1.4141044945 0 0 1 +Al 1.0000000000 1.0000000000 1.4141044787 0 0 1 +Al 1.0000000000 2.0000000000 1.4141044787 0 0 1 +Al 2.0000000000 0.0000000000 1.4141044945 0 0 1 +Al 2.0000000000 1.0000000000 1.4141044787 0 0 1 +Al 2.0000000000 2.0000000000 1.4141044787 0 0 1 +Al 0.5000000000 0.5000000000 2.1223723940 0 0 1 +Al 0.5000000000 1.5000000000 2.1223723784 0 0 1 +Al 0.5000000000 2.5000000000 2.1223723940 0 0 1 +Al 1.5000000000 0.5000000000 2.1223723784 0 0 1 +Al 1.5000000000 1.5000000000 2.1223722748 0 0 1 +Al 1.5000000000 2.5000000000 2.1223723784 0 0 1 +Al 2.5000000000 0.5000000000 2.1223723940 0 0 1 +Al 2.5000000000 1.5000000000 2.1223723784 0 0 1 +Al 2.5000000000 2.5000000000 2.1223723940 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.073E-04 0.000E+00 + + total cpu time spent up to now is 287.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.70E-08, avg # of iterations = 8.3 + + negative rho (up, down): 1.015E-04 0.000E+00 + + total cpu time spent up to now is 315.0 secs + + total energy = -1421.44285949 Ry + estimated scf accuracy < 0.00001568 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-08, avg # of iterations = 1.1 + + negative rho (up, down): 9.599E-05 0.000E+00 + + total cpu time spent up to now is 324.3 secs + + total energy = -1421.44285800 Ry + estimated scf accuracy < 0.00000624 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.78E-09, avg # of iterations = 6.6 + + negative rho (up, down): 9.784E-05 0.000E+00 + + total cpu time spent up to now is 337.6 secs + + total energy = -1421.44285897 Ry + estimated scf accuracy < 0.00000044 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.03E-10, avg # of iterations = 5.3 + + negative rho (up, down): 1.009E-04 0.000E+00 + + total cpu time spent up to now is 350.7 secs + + total energy = -1421.44285906 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-10, avg # of iterations = 10.2 + + negative rho (up, down): 9.937E-05 0.000E+00 + + total cpu time spent up to now is 368.0 secs + + total energy = -1421.44286112 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-10, avg # of iterations = 7.5 + + negative rho (up, down): 1.070E-04 0.000E+00 + + total cpu time spent up to now is 382.6 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.5993 -9.2097 -8.8482 -8.8482 -8.3519 -8.3519 -7.4726 -7.4726 + -7.1200 -7.0479 -6.9804 -6.9804 -6.6308 -6.6308 -6.1441 -5.7580 + -5.3301 -5.3301 -5.2729 -5.2729 -4.8436 -4.8436 -4.7905 -4.2003 + -3.6349 -3.2450 -3.2450 -3.1556 -3.1556 -2.6794 -2.5254 -2.5254 + -2.2648 -2.2648 -2.0228 -2.0228 -1.9128 -1.9128 -1.8799 -1.7860 + -1.7860 -1.7184 -1.2555 -0.9851 -0.9851 -0.8504 -0.4866 -0.4866 + -0.4349 -0.3944 -0.3944 -0.3532 -0.2242 -0.2242 0.0282 0.1719 + 0.2049 0.2049 0.2096 0.2096 0.2204 0.2865 0.2865 1.0523 + 1.1220 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.5364 -9.2839 -9.1473 -8.7860 -8.2900 -7.9048 -7.7957 -7.5498 + -7.4109 -7.0586 -6.9862 -6.9189 -6.4291 -6.1843 -6.0831 -5.7574 + -5.6972 -5.5996 -5.2691 -4.7828 -4.7305 -4.2986 -4.2513 -4.1396 + -4.1389 -4.0561 -3.5749 -3.1868 -2.9239 -2.8012 -2.6201 -2.5539 + -2.4657 -2.2070 -2.1937 -2.1476 -2.0842 -1.9625 -1.8551 -1.8214 + -1.5300 -1.3115 -1.2863 -1.2381 -1.1954 -0.9285 -0.8938 -0.7763 + -0.7700 -0.6782 -0.6317 -0.2048 -0.1662 0.0340 0.0611 0.0978 + 0.2613 0.2678 0.6331 0.6757 0.6858 0.7910 0.8773 0.9512 + 1.1340 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.4107 -9.6585 -9.0225 -8.6618 -8.2764 -8.1663 -7.9194 -7.4267 + -7.2877 -7.1803 -6.8628 -6.7962 -6.5509 -6.1249 -6.0623 -5.8216 + -5.4785 -5.1472 -4.9994 -4.9794 -4.6613 -4.4186 -4.1343 -4.0163 + -3.9357 -3.6984 -3.6599 -3.6355 -3.3396 -3.2853 -3.0710 -2.9051 + -2.3957 -2.3466 -2.0927 -2.0477 -1.9979 -1.8421 -1.7403 -1.7046 + -1.6397 -1.6077 -1.6073 -1.5454 -1.4519 -1.1266 -1.0737 -1.0092 + -0.8166 -0.7911 -0.2430 -0.1928 -0.0506 0.0058 0.2639 0.3732 + 0.3841 0.4425 0.6312 0.7715 0.9252 1.0182 1.0749 1.0850 + 1.2388 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.2223 -9.9715 -8.8356 -8.5868 -8.4759 -8.2282 -7.9810 -7.7343 + -7.1031 -6.8574 -6.6779 -6.6123 -6.5070 -6.4319 -6.3675 -5.7803 + -5.1400 -4.9646 -4.8191 -4.7216 -4.4794 -4.4189 -4.3466 -4.2374 + -4.1115 -3.8328 -3.6503 -3.5889 -3.4666 -3.0386 -3.0008 -2.8986 + -2.7662 -2.6718 -2.3307 -2.3131 -2.1685 -1.9321 -1.9240 -1.7060 + -1.6620 -1.5695 -1.5296 -1.4229 -1.3859 -1.3453 -1.2972 -0.9264 + -0.6983 -0.6514 -0.4386 -0.2523 -0.2031 0.1220 0.3505 0.4463 + 0.5396 0.5582 0.7568 0.7894 0.8337 0.8735 1.3634 1.4441 + 1.5408 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.4735 -9.2215 -9.2215 -9.0848 -7.9811 -7.8430 -7.8430 -7.7340 + -7.7340 -6.9244 -6.6121 -6.5085 -6.5085 -6.3679 -6.3679 -5.6962 + -5.6962 -5.1522 -5.1522 -5.0596 -4.4790 -4.2381 -4.2381 -4.0804 + -4.0804 -4.0776 -3.7169 -3.0364 -3.0364 -2.9271 -2.9271 -2.8632 + -2.8632 -2.7424 -2.7424 -2.0653 -1.7629 -1.6633 -1.6212 -1.6028 + -1.6028 -1.4699 -1.4699 -1.2319 -1.2319 -0.7820 -0.6761 -0.6708 + -0.6195 -0.6195 -0.5743 -0.5743 -0.2853 -0.2853 0.1142 0.1142 + 0.5277 0.5277 0.5469 0.6078 0.7042 0.7340 0.7340 0.7946 + 1.1316 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.3479 -9.5960 -9.0970 -8.9602 -8.3520 -8.2144 -7.7193 -7.6109 + -7.1190 -6.9801 -6.8747 -6.8011 -6.2457 -6.0635 -5.9007 -5.7608 + -5.5739 -5.5153 -4.9194 -4.8428 -4.5527 -4.4661 -4.1172 -3.9623 + -3.9550 -3.7384 -3.6376 -3.5766 -3.3950 -3.2645 -3.2244 -3.1321 + -2.7422 -2.6254 -2.4840 -2.4500 -2.4012 -2.0203 -1.9351 -1.6461 + -1.5481 -1.3500 -1.1896 -1.1251 -1.0402 -0.9506 -0.7324 -0.6360 + -0.6142 -0.5022 -0.4883 -0.4600 -0.3853 -0.1927 0.1993 0.2099 + 0.2180 0.4157 0.6939 0.8411 0.8494 0.8505 0.9834 1.1336 + 1.4195 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.1595 -9.9088 -8.9104 -8.7733 -8.6619 -8.5247 -7.5341 -7.4264 + -7.2876 -7.1808 -6.6163 -6.4460 -6.3703 -6.0626 -5.8190 -5.7198 + -5.3907 -5.2369 -5.1469 -5.0794 -4.5228 -4.3588 -3.9361 -3.8798 + -3.8249 -3.7859 -3.7716 -3.6952 -3.5525 -3.5278 -3.1721 -3.1524 + -2.9788 -2.5610 -2.4894 -2.4506 -2.3201 -2.2714 -2.2196 -1.8281 + -1.7939 -1.4711 -1.2387 -1.1705 -1.0987 -0.9707 -0.9320 -0.7832 + -0.4227 -0.3264 -0.2897 -0.1445 -0.0924 -0.0652 0.0397 0.2265 + 0.3667 0.5044 0.5440 0.6873 0.8769 1.0031 1.0251 1.2571 + 1.4303 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.2223 -9.4710 -9.4710 -8.8356 -8.7240 -8.0904 -8.0904 -7.3492 + -6.9965 -6.9965 -6.6778 -6.2645 -6.2645 -5.9408 -5.9408 -5.6392 + -5.6392 -5.2077 -4.9133 -4.9133 -4.7996 -4.7996 -4.0880 -4.0880 + -3.8841 -3.8327 -3.5165 -3.5165 -3.4587 -3.4587 -3.1029 -3.1029 + -2.8008 -2.8008 -2.7519 -2.7519 -2.5580 -2.3782 -2.2965 -1.5292 + -1.4301 -1.4301 -1.0133 -0.9097 -0.8336 -0.8336 -0.7291 -0.7291 + -0.6152 -0.6152 -0.4843 -0.1359 -0.0963 -0.0963 0.0205 0.0786 + 0.0786 0.3846 0.7592 1.0121 1.0997 1.0997 1.2258 1.2258 + 1.3038 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -10.0340 -9.7836 -9.2839 -9.0348 -8.6489 -8.4005 -7.9047 -7.6575 + -6.8130 -6.5688 -6.4932 -6.3243 -6.2474 -5.7571 -5.5991 -5.5975 + -5.5127 -5.4572 -5.2150 -4.9584 -4.8791 -4.6205 -4.3829 -4.2388 + -4.2371 -3.6494 -3.5246 -3.4059 -3.3357 -3.2818 -3.2674 -3.0967 + -3.0460 -2.9210 -2.8593 -2.6792 -2.6652 -2.1528 -2.1469 -1.9495 + -1.4468 -1.3630 -1.3542 -1.2535 -1.1217 -1.0192 -0.6702 -0.6584 + -0.4400 -0.4254 -0.2082 -0.1014 -0.0275 0.0320 0.1109 0.1416 + 0.6205 0.6655 0.6745 0.7454 0.9518 1.2738 1.2931 1.3081 + 1.3461 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.8461 -9.5959 -9.5959 -9.3463 -8.4625 -8.2143 -8.2143 -7.9666 + -6.3089 -6.1421 -6.1421 -6.0633 -6.0633 -5.8996 -5.8996 -5.8183 + -5.4184 -5.4183 -5.1781 -5.1781 -4.7774 -4.7774 -4.5366 -4.5366 + -4.0593 -4.0593 -3.8209 -3.8209 -3.4666 -3.2234 -3.2234 -2.9809 + -2.7224 -2.6805 -2.6805 -2.4427 -2.4427 -2.4121 -1.9754 -1.9754 + -1.7398 -1.7398 -1.4336 -1.1792 -1.1290 -1.0364 -0.9467 -0.9467 + -0.7565 -0.7140 0.1473 0.1473 0.3789 0.3789 0.3799 0.6310 + 0.6612 0.7939 0.7939 0.8336 0.8966 1.0090 1.0090 1.0236 + 1.0236 + + the Fermi energy is 0.0558 ev + +! total energy = -1421.44286114 Ry + + total all-electron energy = -17482.582998 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.00117574 Ry + internal energy E=F+TS = -1421.44168540 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1567.54365251 Ry + hartree contribution = 809.89413023 Ry + xc contribution = -91.32280197 Ry + ewald contribution = 675.97830659 Ry + one-center paw contrib. = -1248.44766773 Ry + + convergence has been achieved in 6 iterations + + negative rho (up, down): 1.070E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00565520 + atom 2 type 1 force = 0.00000000 0.00000074 -0.00565503 + atom 3 type 1 force = 0.00000000 -0.00000074 -0.00565503 + atom 4 type 1 force = 0.00000074 -0.00000000 -0.00565503 + atom 5 type 1 force = -0.00000039 -0.00000039 -0.00565519 + atom 6 type 1 force = -0.00000039 0.00000039 -0.00565519 + atom 7 type 1 force = -0.00000074 0.00000000 -0.00565503 + atom 8 type 1 force = 0.00000039 -0.00000039 -0.00565519 + atom 9 type 1 force = 0.00000039 0.00000039 -0.00565519 + atom 10 type 1 force = 0.00000050 0.00000050 0.00056757 + atom 11 type 1 force = -0.00000113 0.00000000 0.00056798 + atom 12 type 1 force = 0.00000050 -0.00000050 0.00056757 + atom 13 type 1 force = 0.00000000 -0.00000113 0.00056798 + atom 14 type 1 force = 0.00000000 0.00000000 0.00056713 + atom 15 type 1 force = 0.00000000 0.00000113 0.00056798 + atom 16 type 1 force = -0.00000050 0.00000050 0.00056757 + atom 17 type 1 force = 0.00000113 0.00000000 0.00056798 + atom 18 type 1 force = -0.00000050 -0.00000050 0.00056757 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00023268 + atom 20 type 1 force = 0.00000000 0.00000103 -0.00023341 + atom 21 type 1 force = 0.00000000 -0.00000103 -0.00023341 + atom 22 type 1 force = 0.00000103 0.00000000 -0.00023341 + atom 23 type 1 force = -0.00000054 -0.00000054 -0.00023292 + atom 24 type 1 force = -0.00000054 0.00000054 -0.00023292 + atom 25 type 1 force = -0.00000103 0.00000000 -0.00023341 + atom 26 type 1 force = 0.00000054 -0.00000054 -0.00023292 + atom 27 type 1 force = 0.00000054 0.00000054 -0.00023292 + atom 28 type 1 force = 0.00000043 0.00000043 0.00532054 + atom 29 type 1 force = -0.00000080 0.00000000 0.00532051 + atom 30 type 1 force = 0.00000043 -0.00000043 0.00532054 + atom 31 type 1 force = 0.00000000 -0.00000080 0.00532051 + atom 32 type 1 force = 0.00000000 0.00000000 0.00532057 + atom 33 type 1 force = 0.00000000 0.00000080 0.00532051 + atom 34 type 1 force = -0.00000043 0.00000043 0.00532054 + atom 35 type 1 force = 0.00000080 -0.00000000 0.00532051 + atom 36 type 1 force = -0.00000043 -0.00000043 0.00532054 + + Total force = 0.015977 Total SCF correction = 0.000125 + Energy error = 2.8E-04 + Gradient error = 5.3E-03 + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1421.4425763115 Ry + energy new = -1421.4428611351 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.859 + new trust radius = 0.0062432685 bohr + new conv_thr = 0.0000000028 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 0.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 0.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 0.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 0.0000000000 0.0000000000 1.4140518927 0 0 1 +Al 0.0000000000 1.0000000000 1.4140517898 0 0 1 +Al 0.0000000000 2.0000000000 1.4140517898 0 0 1 +Al 1.0000000000 0.0000000000 1.4140517898 0 0 1 +Al 1.0000000000 1.0000000000 1.4140518773 0 0 1 +Al 1.0000000000 2.0000000000 1.4140518773 0 0 1 +Al 2.0000000000 0.0000000000 1.4140517898 0 0 1 +Al 2.0000000000 1.0000000000 1.4140518773 0 0 1 +Al 2.0000000000 2.0000000000 1.4140518773 0 0 1 +Al 0.5000000000 0.5000000000 2.1235297499 0 0 1 +Al 0.5000000000 1.5000000000 2.1235297277 0 0 1 +Al 0.5000000000 2.5000000000 2.1235297499 0 0 1 +Al 1.5000000000 0.5000000000 2.1235297277 0 0 1 +Al 1.5000000000 1.5000000000 2.1235296333 0 0 1 +Al 1.5000000000 2.5000000000 2.1235297277 0 0 1 +Al 2.5000000000 0.5000000000 2.1235297499 0 0 1 +Al 2.5000000000 1.5000000000 2.1235297277 0 0 1 +Al 2.5000000000 2.5000000000 2.1235297499 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.077E-04 0.000E+00 + + total cpu time spent up to now is 388.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 7.01E-09, avg # of iterations = 9.8 + + negative rho (up, down): 1.069E-04 0.000E+00 + + total cpu time spent up to now is 420.4 secs + + total energy = -1421.44315059 Ry + estimated scf accuracy < 0.00001723 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.093E-04 0.000E+00 + + total cpu time spent up to now is 430.5 secs + + total energy = -1421.44314838 Ry + estimated scf accuracy < 0.00000714 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.61E-09, avg # of iterations = 5.6 + + negative rho (up, down): 1.104E-04 0.000E+00 + + total cpu time spent up to now is 444.4 secs + + total energy = -1421.44314986 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.53E-10, avg # of iterations = 4.9 + + negative rho (up, down): 1.091E-04 0.000E+00 + + total cpu time spent up to now is 458.6 secs + + total energy = -1421.44314995 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.02E-11, avg # of iterations = 7.6 + + negative rho (up, down): 1.091E-04 0.000E+00 + + total cpu time spent up to now is 476.0 secs + + total energy = -1421.44314996 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.02E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.092E-04 0.000E+00 + + total cpu time spent up to now is 486.6 secs + + total energy = -1421.44314996 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.08E-11, avg # of iterations = 4.9 + + negative rho (up, down): 1.092E-04 0.000E+00 + + total cpu time spent up to now is 498.2 secs + + total energy = -1421.44314996 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.08E-11, avg # of iterations = 1.8 + + negative rho (up, down): 1.091E-04 0.000E+00 + + total cpu time spent up to now is 508.7 secs + + total energy = -1421.44314991 Ry + estimated scf accuracy < 8.9E-09 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.29E-12, avg # of iterations = 7.2 + + negative rho (up, down): 1.083E-04 0.000E+00 + + total cpu time spent up to now is 524.2 secs + + total energy = -1421.44314991 Ry + estimated scf accuracy < 4.5E-09 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.14E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.073E-04 0.000E+00 + + total cpu time spent up to now is 534.0 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.5959 -9.2053 -8.8448 -8.8448 -8.3485 -8.3485 -7.4682 -7.4682 + -7.1166 -7.0480 -6.9760 -6.9760 -6.6274 -6.6274 -6.1406 -5.7535 + -5.3301 -5.3301 -5.2685 -5.2685 -4.8436 -4.8436 -4.7860 -4.2018 + -3.6349 -3.2415 -3.2415 -3.1556 -3.1556 -2.6794 -2.5261 -2.5261 + -2.2621 -2.2621 -2.0242 -2.0242 -1.9082 -1.9082 -1.8815 -1.7825 + -1.7825 -1.7148 -1.2519 -0.9807 -0.9807 -0.8515 -0.4818 -0.4818 + -0.4300 -0.3952 -0.3952 -0.3500 -0.2254 -0.2254 0.0332 0.1706 + 0.2049 0.2049 0.2083 0.2083 0.2234 0.2893 0.2893 1.0563 + 1.1221 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.5330 -9.2805 -9.1429 -8.7826 -8.2866 -7.9004 -7.7923 -7.5464 + -7.4065 -7.0552 -6.9862 -6.9145 -6.4247 -6.1798 -6.0797 -5.7575 + -5.6928 -5.5962 -5.2691 -4.7828 -4.7260 -4.2987 -4.2468 -4.1404 + -4.1361 -4.0561 -3.5748 -3.1833 -2.9253 -2.7966 -2.6200 -2.5503 + -2.4664 -2.2043 -2.1901 -2.1475 -2.0806 -1.9640 -1.8505 -1.8230 + -1.5313 -1.3099 -1.2829 -1.2334 -1.1947 -0.9241 -0.8890 -0.7776 + -0.7652 -0.6796 -0.6318 -0.2013 -0.1674 0.0388 0.0656 0.0971 + 0.2613 0.2665 0.6317 0.6745 0.6885 0.7943 0.8773 0.9500 + 1.1373 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.4073 -9.6551 -9.0181 -8.6585 -8.2720 -8.1629 -7.9160 -7.4233 + -7.2833 -7.1769 -6.8629 -6.7918 -6.5465 -6.1249 -6.0579 -5.8172 + -5.4751 -5.1472 -4.9960 -4.9759 -4.6614 -4.4186 -4.1298 -4.0178 + -3.9357 -3.6985 -3.6553 -3.6309 -3.3361 -3.2867 -3.0675 -2.9016 + -2.3922 -2.3472 -2.0901 -2.0455 -1.9954 -1.8435 -1.7357 -1.7062 + -1.6398 -1.6074 -1.6039 -1.5445 -1.4497 -1.1279 -1.0691 -1.0107 + -0.8122 -0.7923 -0.2395 -0.1881 -0.0518 0.0057 0.2674 0.3733 + 0.3828 0.4425 0.6299 0.7709 0.9245 1.0182 1.0736 1.0897 + 1.2415 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.2189 -9.9681 -8.8312 -8.5824 -8.4725 -8.2248 -7.9775 -7.7309 + -7.0987 -6.8530 -6.6780 -6.6078 -6.5036 -6.4319 -6.3631 -5.7768 + -5.1356 -4.9646 -4.8156 -4.7216 -4.4795 -4.4145 -4.3431 -4.2374 + -4.1080 -3.8343 -3.6468 -3.5903 -3.4621 -3.0386 -2.9962 -2.8951 + -2.7616 -2.6683 -2.3307 -2.3084 -2.1691 -1.9325 -1.9214 -1.7035 + -1.6634 -1.5649 -1.5312 -1.4244 -1.3859 -1.3407 -1.2988 -0.9264 + -0.6982 -0.6469 -0.4341 -0.2522 -0.2044 0.1208 0.3492 0.4452 + 0.5396 0.5569 0.7568 0.7881 0.8372 0.8770 1.3628 1.4441 + 1.5443 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.4702 -9.2182 -9.2182 -9.0805 -7.9777 -7.8386 -7.8386 -7.7306 + -7.7306 -6.9245 -6.6077 -6.5051 -6.5051 -6.3635 -6.3635 -5.6962 + -5.6962 -5.1477 -5.1477 -5.0562 -4.4790 -4.2381 -4.2381 -4.0790 + -4.0769 -4.0769 -3.7123 -3.0363 -3.0363 -2.9236 -2.9236 -2.8646 + -2.8646 -2.7379 -2.7379 -2.0617 -1.7645 -1.6646 -1.6211 -1.5982 + -1.5982 -1.4712 -1.4712 -1.2284 -1.2284 -0.7770 -0.6725 -0.6674 + -0.6208 -0.6208 -0.5743 -0.5743 -0.2865 -0.2865 0.1188 0.1188 + 0.5276 0.5276 0.5455 0.6128 0.7082 0.7328 0.7328 0.7979 + 1.1302 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.3445 -9.5926 -9.0936 -8.9558 -8.3486 -8.2100 -7.7149 -7.6075 + -7.1156 -6.9757 -6.8713 -6.8011 -6.2412 -6.0635 -5.8973 -5.7563 + -5.5739 -5.5108 -4.9160 -4.8428 -4.5482 -4.4626 -4.1172 -3.9588 + -3.9565 -3.7350 -3.6377 -3.5720 -3.3950 -3.2610 -3.2258 -3.1275 + -2.7436 -2.6208 -2.4805 -2.4488 -2.3978 -2.0216 -1.9305 -1.6477 + -1.5482 -1.3513 -1.1847 -1.1216 -1.0401 -0.9521 -0.7336 -0.6372 + -0.6107 -0.5036 -0.4848 -0.4600 -0.3854 -0.1892 0.1980 0.2098 + 0.2226 0.4145 0.6986 0.8410 0.8494 0.8536 0.9827 1.1383 + 1.4228 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.1561 -9.9054 -8.9070 -8.7689 -8.6585 -8.5203 -7.5297 -7.4230 + -7.2832 -7.1774 -6.6164 -6.4426 -6.3704 -6.0582 -5.8145 -5.7164 + -5.3908 -5.2334 -5.1469 -5.0750 -4.5193 -4.3543 -3.9361 -3.8753 + -3.8214 -3.7824 -3.7731 -3.6952 -3.5490 -3.5293 -3.1675 -3.1489 + -2.9788 -2.5624 -2.4847 -2.4461 -2.3214 -2.2713 -2.2151 -1.8234 + -1.7939 -1.4727 -1.2403 -1.1718 -1.0987 -0.9672 -0.9333 -0.7797 + -0.4226 -0.3278 -0.2898 -0.1458 -0.0937 -0.0653 0.0432 0.2265 + 0.3713 0.5033 0.5487 0.6909 0.8804 1.0019 1.0240 1.2559 + 1.4345 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.2189 -9.4676 -9.4676 -8.8312 -8.7206 -8.0860 -8.0860 -7.3448 + -6.9931 -6.9931 -6.6779 -6.2611 -6.2611 -5.9409 -5.9409 -5.6348 + -5.6348 -5.2077 -4.9088 -4.9088 -4.7962 -4.7962 -4.0845 -4.0845 + -3.8807 -3.8341 -3.5166 -3.5166 -3.4541 -3.4541 -3.1043 -3.1043 + -2.8003 -2.8003 -2.7478 -2.7478 -2.5534 -2.3796 -2.2929 -1.5308 + -1.4302 -1.4302 -1.0083 -0.9063 -0.8351 -0.8351 -0.7291 -0.7291 + -0.6164 -0.6164 -0.4841 -0.1374 -0.0928 -0.0928 0.0241 0.0773 + 0.0773 0.3885 0.7627 1.0120 1.0990 1.0990 1.2306 1.2306 + 1.3088 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -10.0307 -9.7802 -9.2805 -9.0314 -8.6445 -8.3961 -7.9003 -7.6531 + -6.8096 -6.5654 -6.4933 -6.3209 -6.2475 -5.7572 -5.5956 -5.5941 + -5.5127 -5.4528 -5.2106 -4.9540 -4.8757 -4.6171 -4.3794 -4.2343 + -4.2326 -3.6509 -3.5201 -3.4074 -3.3358 -3.2773 -3.2639 -3.0966 + -3.0416 -2.9224 -2.8593 -2.6806 -2.6617 -2.1528 -2.1469 -1.9448 + -1.4468 -1.3582 -1.3558 -1.2535 -1.1233 -1.0193 -0.6668 -0.6599 + -0.4413 -0.4269 -0.2094 -0.0978 -0.0288 0.0355 0.1110 0.1451 + 0.6194 0.6642 0.6746 0.7494 0.9553 1.2731 1.2974 1.3071 + 1.3509 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.8427 -9.5926 -9.5926 -9.3429 -8.4581 -8.2099 -8.2099 -7.9622 + -6.3089 -6.1386 -6.1386 -6.0634 -6.0634 -5.8961 -5.8961 -5.8184 + -5.4149 -5.4149 -5.1746 -5.1746 -4.7729 -4.7729 -4.5321 -4.5321 + -4.0548 -4.0548 -3.8164 -3.8164 -3.4680 -3.2249 -3.2249 -2.9823 + -2.7189 -2.6805 -2.6805 -2.4427 -2.4427 -2.4086 -1.9754 -1.9754 + -1.7398 -1.7398 -1.4288 -1.1808 -1.1240 -1.0329 -0.9482 -0.9482 + -0.7530 -0.7156 0.1460 0.1460 0.3776 0.3776 0.3840 0.6309 + 0.6655 0.7928 0.7928 0.8372 0.8965 1.0125 1.0125 1.0226 + 1.0226 + + the Fermi energy is 0.0566 ev + +! total energy = -1421.44314991 Ry + + total all-electron energy = -17482.583287 Ry + estimated scf accuracy < 1.2E-09 Ry + smearing contrib. (-TS) = -0.00114340 Ry + internal energy E=F+TS = -1421.44200652 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1566.74896441 Ry + hartree contribution = 809.49886551 Ry + xc contribution = -91.31526615 Ry + ewald contribution = 675.56988751 Ry + one-center paw contrib. = -1248.44652897 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 1.073E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00564412 + atom 2 type 1 force = 0.00000000 0.00000064 -0.00564401 + atom 3 type 1 force = -0.00000000 -0.00000064 -0.00564401 + atom 4 type 1 force = 0.00000064 -0.00000000 -0.00564401 + atom 5 type 1 force = -0.00000031 -0.00000031 -0.00564406 + atom 6 type 1 force = -0.00000031 0.00000031 -0.00564406 + atom 7 type 1 force = -0.00000064 0.00000000 -0.00564401 + atom 8 type 1 force = 0.00000031 -0.00000031 -0.00564406 + atom 9 type 1 force = 0.00000031 0.00000031 -0.00564406 + atom 10 type 1 force = 0.00000044 0.00000044 0.00056136 + atom 11 type 1 force = -0.00000090 0.00000000 0.00056174 + atom 12 type 1 force = 0.00000044 -0.00000044 0.00056136 + atom 13 type 1 force = 0.00000000 -0.00000090 0.00056174 + atom 14 type 1 force = 0.00000000 0.00000000 0.00056096 + atom 15 type 1 force = 0.00000000 0.00000090 0.00056174 + atom 16 type 1 force = -0.00000044 0.00000044 0.00056136 + atom 17 type 1 force = 0.00000090 0.00000000 0.00056174 + atom 18 type 1 force = -0.00000044 -0.00000044 0.00056136 + atom 19 type 1 force = 0.00000000 0.00000000 0.00012947 + atom 20 type 1 force = 0.00000000 0.00000088 0.00012874 + atom 21 type 1 force = 0.00000000 -0.00000088 0.00012874 + atom 22 type 1 force = 0.00000088 0.00000000 0.00012874 + atom 23 type 1 force = -0.00000046 -0.00000046 0.00012909 + atom 24 type 1 force = -0.00000046 0.00000046 0.00012909 + atom 25 type 1 force = -0.00000088 0.00000000 0.00012874 + atom 26 type 1 force = 0.00000046 -0.00000046 0.00012909 + atom 27 type 1 force = 0.00000046 0.00000046 0.00012909 + atom 28 type 1 force = 0.00000032 0.00000032 0.00495358 + atom 29 type 1 force = -0.00000065 0.00000000 0.00495355 + atom 30 type 1 force = 0.00000032 -0.00000032 0.00495358 + atom 31 type 1 force = 0.00000000 -0.00000065 0.00495355 + atom 32 type 1 force = 0.00000000 0.00000000 0.00495370 + atom 33 type 1 force = 0.00000000 0.00000065 0.00495355 + atom 34 type 1 force = -0.00000032 0.00000032 0.00495358 + atom 35 type 1 force = 0.00000065 0.00000000 0.00495355 + atom 36 type 1 force = -0.00000032 -0.00000032 0.00495358 + + Total force = 0.014866 Total SCF correction = 0.000042 + Energy error = 2.9E-04 + Gradient error = 5.0E-03 + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1421.4428611351 Ry + energy new = -1421.4431499143 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0093649028 bohr + new conv_thr = 0.0000000029 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 1.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 1.0000000000 0.0000000000 0 0 0 +Al 2.0000000000 2.0000000000 0.0000000000 0 0 0 +Al 0.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 0.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 0.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 1.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 0.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 1.5000000000 0.7071067690 0 0 0 +Al 2.5000000000 2.5000000000 0.7071067690 0 0 0 +Al 0.0000000000 0.0000000000 1.4142626960 0 0 1 +Al 0.0000000000 1.0000000000 1.4142623515 0 0 1 +Al 0.0000000000 2.0000000000 1.4142623515 0 0 1 +Al 1.0000000000 0.0000000000 1.4142623515 0 0 1 +Al 1.0000000000 1.0000000000 1.4142624878 0 0 1 +Al 1.0000000000 2.0000000000 1.4142624878 0 0 1 +Al 2.0000000000 0.0000000000 1.4142623515 0 0 1 +Al 2.0000000000 1.0000000000 1.4142624878 0 0 1 +Al 2.0000000000 2.0000000000 1.4142624878 0 0 1 +Al 0.5000000000 0.5000000000 2.1252657186 0 0 1 +Al 0.5000000000 1.5000000000 2.1252656809 0 0 1 +Al 0.5000000000 2.5000000000 2.1252657186 0 0 1 +Al 1.5000000000 0.5000000000 2.1252656809 0 0 1 +Al 1.5000000000 1.5000000000 2.1252656709 0 0 1 +Al 1.5000000000 2.5000000000 2.1252656809 0 0 1 +Al 2.5000000000 0.5000000000 2.1252657186 0 0 1 +Al 2.5000000000 1.5000000000 2.1252656809 0 0 1 +Al 2.5000000000 2.5000000000 2.1252657186 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.083E-04 0.000E+00 + + total cpu time spent up to now is 540.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.41E-08, avg # of iterations = 6.9 + + negative rho (up, down): 1.078E-04 0.000E+00 + + total cpu time spent up to now is 569.0 secs + + total energy = -1421.44355240 Ry + estimated scf accuracy < 0.00004247 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.93E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.119E-04 0.000E+00 + + total cpu time spent up to now is 578.0 secs + + total energy = -1421.44354771 Ry + estimated scf accuracy < 0.00001780 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.65E-08, avg # of iterations = 5.8 + + negative rho (up, down): 1.128E-04 0.000E+00 + + total cpu time spent up to now is 591.7 secs + + total energy = -1421.44355121 Ry + estimated scf accuracy < 0.00000080 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.44E-10, avg # of iterations = 5.9 + + negative rho (up, down): 1.117E-04 0.000E+00 + + total cpu time spent up to now is 606.7 secs + + total energy = -1421.44355144 Ry + estimated scf accuracy < 0.00000059 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.49E-10, avg # of iterations = 1.4 + + negative rho (up, down): 1.063E-04 0.000E+00 + + total cpu time spent up to now is 615.8 secs + + total energy = -1421.44355138 Ry + estimated scf accuracy < 0.00000028 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.63E-10, avg # of iterations = 5.5 + + negative rho (up, down): 1.068E-04 0.000E+00 + + total cpu time spent up to now is 629.2 secs + + total energy = -1421.44355146 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.46E-11, avg # of iterations = 4.8 + + negative rho (up, down): 1.081E-04 0.000E+00 + + total cpu time spent up to now is 641.3 secs + + total energy = -1421.44355146 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.46E-11, avg # of iterations = 1.4 + + negative rho (up, down): 1.090E-04 0.000E+00 + + total cpu time spent up to now is 650.8 secs + + total energy = -1421.44355145 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.46E-11, avg # of iterations = 1.4 + + negative rho (up, down): 1.092E-04 0.000E+00 + + total cpu time spent up to now is 660.1 secs + + total energy = -1421.44355145 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.62E-11, avg # of iterations = 4.4 + + negative rho (up, down): 1.077E-04 0.000E+00 + + total cpu time spent up to now is 671.7 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.5906 -9.2000 -8.8394 -8.8394 -8.3431 -8.3431 -7.4629 -7.4629 + -7.1112 -7.0479 -6.9706 -6.9706 -6.6220 -6.6220 -6.1352 -5.7481 + -5.3300 -5.3300 -5.2631 -5.2631 -4.8434 -4.8434 -4.7806 -4.2042 + -3.6346 -3.2360 -3.2360 -3.1553 -3.1553 -2.6791 -2.5274 -2.5274 + -2.2578 -2.2578 -2.0267 -2.0267 -1.9027 -1.9027 -1.8841 -1.7769 + -1.7769 -1.7092 -1.2462 -0.9754 -0.9754 -0.8533 -0.4759 -0.4759 + -0.4239 -0.3966 -0.3966 -0.3448 -0.2275 -0.2275 0.0392 0.1684 + 0.2049 0.2049 0.2063 0.2063 0.2282 0.2937 0.2937 1.0610 + 1.1224 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.5277 -9.2751 -9.1376 -8.7773 -8.2812 -7.8951 -7.7869 -7.5410 + -7.4012 -7.0498 -6.9861 -6.9092 -6.4193 -6.1744 -6.0743 -5.7573 + -5.6874 -5.5908 -5.2689 -4.7826 -4.7205 -4.2985 -4.2413 -4.1428 + -4.1307 -4.0559 -3.5746 -3.1778 -2.9276 -2.7911 -2.6197 -2.5448 + -2.4676 -2.2000 -2.1846 -2.1471 -2.0751 -1.9664 -1.8450 -1.8256 + -1.5334 -1.3078 -1.2774 -1.2277 -1.1934 -0.9188 -0.8831 -0.7798 + -0.7595 -0.6818 -0.6317 -0.1958 -0.1695 0.0446 0.0710 0.0959 + 0.2615 0.2643 0.6295 0.6725 0.6929 0.7995 0.8775 0.9479 + 1.1425 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.4020 -9.6498 -9.0129 -8.6531 -8.2667 -8.1576 -7.9106 -7.4179 + -7.2780 -7.1715 -6.8627 -6.7864 -6.5411 -6.1248 -6.0525 -5.8118 + -5.4696 -5.1470 -4.9905 -4.9706 -4.6612 -4.4184 -4.1243 -4.0203 + -3.9355 -3.6984 -3.6498 -3.6253 -3.3307 -3.2891 -3.0620 -2.8961 + -2.3866 -2.3484 -2.0859 -2.0429 -1.9921 -1.8459 -1.7302 -1.7088 + -1.6401 -1.6073 -1.5992 -1.5431 -1.4461 -1.1303 -1.0635 -1.0133 + -0.8069 -0.7945 -0.2340 -0.1825 -0.0540 0.0060 0.2728 0.3735 + 0.3806 0.4429 0.6278 0.7699 0.9229 1.0185 1.0714 1.0954 + 1.2457 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.2135 -9.9627 -8.8259 -8.5771 -8.4671 -8.2195 -7.9722 -7.7255 + -7.0934 -6.8476 -6.6778 -6.6025 -6.4982 -6.4318 -6.3577 -5.7714 + -5.1302 -4.9644 -4.8102 -4.7214 -4.4792 -4.4091 -4.3377 -4.2372 + -4.1025 -3.8367 -3.6413 -3.5928 -3.4566 -3.0383 -2.9907 -2.8896 + -2.7560 -2.6628 -2.3304 -2.3028 -2.1701 -1.9333 -1.9173 -1.6995 + -1.6658 -1.5594 -1.5338 -1.4267 -1.3856 -1.3351 -1.3013 -0.9260 + -0.6979 -0.6416 -0.4286 -0.2519 -0.2067 0.1186 0.3471 0.4431 + 0.5399 0.5546 0.7571 0.7859 0.8426 0.8826 1.3616 1.4444 + 1.5499 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.4648 -9.2128 -9.2128 -9.0752 -7.9723 -7.8333 -7.8333 -7.7253 + -7.7253 -6.9244 -6.6023 -6.4997 -6.4997 -6.3581 -6.3581 -5.6961 + -5.6961 -5.1423 -5.1423 -5.0508 -4.4788 -4.2379 -4.2379 -4.0815 + -4.0715 -4.0715 -3.7068 -3.0361 -3.0360 -2.9181 -2.9181 -2.8669 + -2.8669 -2.7324 -2.7324 -2.0561 -1.7672 -1.6668 -1.6207 -1.5926 + -1.5926 -1.4733 -1.4733 -1.2230 -1.2230 -0.7710 -0.6668 -0.6619 + -0.6231 -0.6231 -0.5743 -0.5743 -0.2885 -0.2885 0.1242 0.1242 + 0.5277 0.5277 0.5432 0.6188 0.7132 0.7308 0.7308 0.8030 + 1.1279 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.3391 -9.5872 -9.0882 -8.9505 -8.3433 -8.2047 -7.7096 -7.6021 + -7.1102 -6.9703 -6.8659 -6.8010 -6.2359 -6.0634 -5.8919 -5.7509 + -5.5738 -5.5054 -4.9106 -4.8426 -4.5428 -4.4572 -4.1170 -3.9590 + -3.9534 -3.7295 -3.6376 -3.5664 -3.3948 -3.2555 -3.2282 -3.1220 + -2.7459 -2.6153 -2.4749 -2.4473 -2.3934 -2.0239 -1.9249 -1.6503 + -1.5481 -1.3534 -1.1789 -1.1162 -1.0398 -0.9547 -0.7358 -0.6393 + -0.6051 -0.5058 -0.4793 -0.4600 -0.3852 -0.1837 0.1958 0.2099 + 0.2280 0.4125 0.7044 0.8414 0.8474 0.8588 0.9811 1.1440 + 1.4281 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.1508 -9.9001 -8.9016 -8.7637 -8.6532 -8.5150 -7.5244 -7.4176 + -7.2778 -7.1720 -6.6162 -6.4372 -6.3702 -6.0528 -5.8091 -5.7109 + -5.3906 -5.2280 -5.1467 -5.0696 -4.5138 -4.3489 -3.9359 -3.8698 + -3.8160 -3.7770 -3.7755 -3.6950 -3.5435 -3.5317 -3.1620 -3.1433 + -2.9785 -2.5647 -2.4791 -2.4406 -2.3237 -2.2711 -2.2095 -1.8177 + -1.7936 -1.4753 -1.2428 -1.1739 -1.0983 -0.9618 -0.9354 -0.7743 + -0.4222 -0.3300 -0.2897 -0.1481 -0.0959 -0.0652 0.0487 0.2269 + 0.3768 0.5013 0.5542 0.6965 0.8859 0.9998 1.0220 1.2540 + 1.4396 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.2135 -9.4623 -9.4623 -8.8259 -8.7153 -8.0807 -8.0807 -7.3394 + -6.9877 -6.9877 -6.6778 -6.2557 -6.2557 -5.9407 -5.9407 -5.6294 + -5.6294 -5.2076 -4.9034 -4.9034 -4.7908 -4.7908 -4.0791 -4.0791 + -3.8752 -3.8366 -3.5165 -3.5165 -3.4485 -3.4485 -3.1067 -3.1067 + -2.7995 -2.7995 -2.7428 -2.7428 -2.5477 -2.3819 -2.2873 -1.5334 + -1.4300 -1.4300 -1.0023 -0.9009 -0.8376 -0.8376 -0.7289 -0.7289 + -0.6186 -0.6186 -0.4835 -0.1398 -0.0873 -0.0873 0.0297 0.0752 + 0.0752 0.3938 0.7677 1.0124 1.0974 1.0974 1.2363 1.2363 + 1.3149 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -10.0253 -9.7748 -9.2752 -9.0261 -8.6392 -8.3908 -7.8950 -7.6478 + -6.8042 -6.5600 -6.4931 -6.3155 -6.2474 -5.7570 -5.5902 -5.5887 + -5.5125 -5.4473 -5.2051 -4.9486 -4.8702 -4.6117 -4.3740 -4.2289 + -4.2272 -3.6533 -3.5146 -3.4098 -3.3356 -3.2717 -3.2584 -3.0962 + -3.0362 -2.9247 -2.8590 -2.6829 -2.6561 -2.1525 -2.1466 -1.9391 + -1.4465 -1.3584 -1.3523 -1.2534 -1.1259 -1.0192 -0.6624 -0.6614 + -0.4434 -0.4294 -0.2116 -0.0921 -0.0310 0.0411 0.1115 0.1507 + 0.6173 0.6620 0.6751 0.7542 0.9608 1.2716 1.3027 1.3050 + 1.3567 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.8373 -9.5872 -9.5872 -9.3376 -8.4528 -8.2046 -8.2046 -7.9569 + -6.3088 -6.1332 -6.1332 -6.0632 -6.0632 -5.8907 -5.8907 -5.8182 + -5.4094 -5.4094 -5.1692 -5.1692 -4.7675 -4.7675 -4.5268 -4.5268 + -4.0494 -4.0494 -3.8110 -3.8110 -3.4704 -3.2273 -3.2273 -2.9847 + -2.7133 -2.6802 -2.6802 -2.4425 -2.4425 -2.4030 -1.9751 -1.9751 + -1.7395 -1.7395 -1.4229 -1.1833 -1.1181 -1.0276 -0.9508 -0.9508 + -0.7474 -0.7181 0.1438 0.1438 0.3754 0.3754 0.3891 0.6311 + 0.6708 0.7907 0.7907 0.8429 0.8969 1.0182 1.0182 1.0205 + 1.0205 + + the Fermi energy is 0.0577 ev + +! total energy = -1421.44355145 Ry + + total all-electron energy = -17482.583688 Ry + estimated scf accuracy < 1.8E-09 Ry + smearing contrib. (-TS) = -0.00111610 Ry + internal energy E=F+TS = -1421.44243535 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1565.48468264 Ry + hartree contribution = 808.86881197 Ry + xc contribution = -91.30393271 Ry + ewald contribution = 674.92217308 Ry + one-center paw contrib. = -1248.44480505 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 1.077E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00562465 + atom 2 type 1 force = 0.00000000 0.00000060 -0.00562454 + atom 3 type 1 force = 0.00000000 -0.00000060 -0.00562454 + atom 4 type 1 force = 0.00000060 0.00000000 -0.00562454 + atom 5 type 1 force = -0.00000032 -0.00000032 -0.00562462 + atom 6 type 1 force = -0.00000032 0.00000032 -0.00562462 + atom 7 type 1 force = -0.00000060 0.00000000 -0.00562454 + atom 8 type 1 force = 0.00000032 -0.00000032 -0.00562462 + atom 9 type 1 force = 0.00000032 0.00000032 -0.00562462 + atom 10 type 1 force = 0.00000044 0.00000044 0.00062568 + atom 11 type 1 force = -0.00000091 0.00000000 0.00062606 + atom 12 type 1 force = 0.00000044 -0.00000044 0.00062568 + atom 13 type 1 force = 0.00000000 -0.00000091 0.00062606 + atom 14 type 1 force = 0.00000000 0.00000000 0.00062526 + atom 15 type 1 force = 0.00000000 0.00000091 0.00062606 + atom 16 type 1 force = -0.00000044 0.00000044 0.00062568 + atom 17 type 1 force = 0.00000091 0.00000000 0.00062606 + atom 18 type 1 force = -0.00000044 -0.00000044 0.00062568 + atom 19 type 1 force = 0.00000000 0.00000000 0.00049956 + atom 20 type 1 force = 0.00000000 0.00000090 0.00049891 + atom 21 type 1 force = 0.00000000 -0.00000090 0.00049891 + atom 22 type 1 force = 0.00000090 0.00000000 0.00049891 + atom 23 type 1 force = -0.00000044 -0.00000044 0.00049925 + atom 24 type 1 force = -0.00000044 0.00000044 0.00049925 + atom 25 type 1 force = -0.00000090 0.00000000 0.00049891 + atom 26 type 1 force = 0.00000044 -0.00000044 0.00049925 + atom 27 type 1 force = 0.00000044 0.00000044 0.00049925 + atom 28 type 1 force = 0.00000033 0.00000033 0.00449969 + atom 29 type 1 force = -0.00000063 0.00000000 0.00449960 + atom 30 type 1 force = 0.00000033 -0.00000033 0.00449969 + atom 31 type 1 force = 0.00000000 -0.00000063 0.00449960 + atom 32 type 1 force = 0.00000000 0.00000000 0.00449970 + atom 33 type 1 force = 0.00000000 0.00000063 0.00449960 + atom 34 type 1 force = -0.00000033 0.00000033 0.00449969 + atom 35 type 1 force = 0.00000063 0.00000000 0.00449960 + atom 36 type 1 force = -0.00000033 -0.00000033 0.00449969 + + Total force = 0.013582 Total SCF correction = 0.000050 + Energy error = 4.0E-04 + Gradient error = 4.5E-03 + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1421.4431499143 Ry + energy new = -1421.4435514514 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0140473542 bohr + new conv_thr = 0.0000000040 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999999 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999998 0.0000000000 0 0 0 +Al 0.9999999999 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999999 0.9999999999 0.0000000000 0 0 0 +Al 0.9999999999 1.9999999998 0.0000000000 0 0 0 +Al 1.9999999998 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999998 0.9999999999 0.0000000000 0 0 0 +Al 1.9999999998 1.9999999998 0.0000000000 0 0 0 +Al 0.5000000000 0.5000000000 0.7071067689 0 0 0 +Al 0.5000000000 1.4999999999 0.7071067689 0 0 0 +Al 0.5000000000 2.4999999998 0.7071067689 0 0 0 +Al 1.4999999999 0.5000000000 0.7071067689 0 0 0 +Al 1.4999999999 1.4999999999 0.7071067689 0 0 0 +Al 1.4999999999 2.4999999998 0.7071067689 0 0 0 +Al 2.4999999998 0.5000000000 0.7071067689 0 0 0 +Al 2.4999999998 1.4999999999 0.7071067689 0 0 0 +Al 2.4999999998 2.4999999998 0.7071067689 0 0 0 +Al 0.0000000000 0.0000000000 1.4155143050 0 0 1 +Al 0.0000000000 0.9999999999 1.4155136103 0 0 1 +Al 0.0000000000 1.9999999998 1.4155136103 0 0 1 +Al 0.9999999999 0.0000000000 1.4155136103 0 0 1 +Al 0.9999999999 0.9999999999 1.4155135996 0 0 1 +Al 0.9999999999 1.9999999998 1.4155135996 0 0 1 +Al 1.9999999998 0.0000000000 1.4155136103 0 0 1 +Al 1.9999999998 0.9999999999 1.4155135996 0 0 1 +Al 1.9999999998 1.9999999998 1.4155135996 0 0 1 +Al 0.5000000000 0.5000000000 2.1278696378 0 0 1 +Al 0.5000000000 1.4999999999 2.1278695134 0 0 1 +Al 0.5000000000 2.4999999998 2.1278696378 0 0 1 +Al 1.4999999999 0.5000000000 2.1278695134 0 0 1 +Al 1.4999999999 1.4999999999 2.1278697275 0 0 1 +Al 1.4999999999 2.4999999998 2.1278695134 0 0 1 +Al 2.4999999998 0.5000000000 2.1278696378 0 0 1 +Al 2.4999999998 1.4999999999 2.1278695134 0 0 1 +Al 2.4999999998 2.4999999998 2.1278696378 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.092E-04 0.000E+00 + + total cpu time spent up to now is 678.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.22E-08, avg # of iterations = 6.9 + + negative rho (up, down): 1.078E-04 0.000E+00 + + total cpu time spent up to now is 710.7 secs + + total energy = -1421.44412624 Ry + estimated scf accuracy < 0.00010945 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.144E-04 0.000E+00 + + total cpu time spent up to now is 720.1 secs + + total energy = -1421.44411551 Ry + estimated scf accuracy < 0.00004697 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.35E-08, avg # of iterations = 3.5 + + negative rho (up, down): 1.153E-04 0.000E+00 + + total cpu time spent up to now is 732.2 secs + + total energy = -1421.44412378 Ry + estimated scf accuracy < 0.00000276 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.56E-09, avg # of iterations = 5.4 + + negative rho (up, down): 1.149E-04 0.000E+00 + + total cpu time spent up to now is 746.1 secs + + total energy = -1421.44412442 Ry + estimated scf accuracy < 0.00000174 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-09, avg # of iterations = 1.1 + + negative rho (up, down): 1.083E-04 0.000E+00 + + total cpu time spent up to now is 755.6 secs + + total energy = -1421.44412428 Ry + estimated scf accuracy < 0.00000134 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.060E-04 0.000E+00 + + total cpu time spent up to now is 766.0 secs + + total energy = -1421.44412428 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.81E-10, avg # of iterations = 6.2 + + negative rho (up, down): 1.072E-04 0.000E+00 + + total cpu time spent up to now is 783.2 secs + + total energy = -1421.44412439 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.81E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.093E-04 0.000E+00 + + total cpu time spent up to now is 792.7 secs + + total energy = -1421.44412436 Ry + estimated scf accuracy < 0.00000023 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.81E-10, avg # of iterations = 1.6 + + negative rho (up, down): 1.096E-04 0.000E+00 + + total cpu time spent up to now is 803.2 secs + + total energy = -1421.44412436 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.08E-11, avg # of iterations = 4.2 + + negative rho (up, down): 1.094E-04 0.000E+00 + + total cpu time spent up to now is 815.1 secs + + total energy = -1421.44412437 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-11, avg # of iterations = 3.8 + + negative rho (up, down): 1.087E-04 0.000E+00 + + total cpu time spent up to now is 826.7 secs + + total energy = -1421.44412437 Ry + estimated scf accuracy < 8.5E-09 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.91E-12, avg # of iterations = 4.9 + + negative rho (up, down): 1.083E-04 0.000E+00 + + total cpu time spent up to now is 839.4 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.5811 -9.1956 -8.8298 -8.8298 -8.3335 -8.3335 -7.4584 -7.4584 + -7.1016 -7.0463 -6.9661 -6.9661 -6.6123 -6.6123 -6.1256 -5.7435 + -5.3283 -5.3283 -5.2584 -5.2584 -4.8417 -4.8417 -4.7759 -4.2082 + -3.6328 -3.2261 -3.2261 -3.1535 -3.1535 -2.6772 -2.5292 -2.5292 + -2.2499 -2.2499 -2.0305 -2.0305 -1.8980 -1.8980 -1.8882 -1.7668 + -1.7668 -1.6991 -1.2361 -0.9708 -0.9708 -0.8560 -0.4710 -0.4710 + -0.4189 -0.3987 -0.3987 -0.3356 -0.2312 -0.2312 0.0442 0.1649 + 0.2021 0.2021 0.2070 0.2070 0.2366 0.3016 0.3016 1.0654 + 1.1241 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.5182 -9.2656 -9.1332 -8.7677 -8.2717 -7.8906 -7.7773 -7.5314 + -7.3967 -7.0401 -6.9846 -6.9047 -6.4147 -6.1699 -6.0646 -5.7557 + -5.6828 -5.5811 -5.2673 -4.7809 -4.7158 -4.2968 -4.2366 -4.1468 + -4.1209 -4.0541 -3.5728 -3.1680 -2.9313 -2.7864 -2.6178 -2.5349 + -2.4694 -2.1922 -2.1746 -2.1451 -2.0651 -1.9702 -1.8403 -1.8297 + -1.5365 -1.3042 -1.2677 -1.2229 -1.1904 -0.9142 -0.8782 -0.7833 + -0.7547 -0.6853 -0.6307 -0.1860 -0.1732 0.0495 0.0754 0.0944 + 0.2602 0.2635 0.6260 0.6689 0.7012 0.8087 0.8789 0.9446 + 1.1519 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.3924 -9.6402 -9.0084 -8.6435 -8.2623 -8.1480 -7.9010 -7.4083 + -7.2734 -7.1619 -6.8611 -6.7819 -6.5366 -6.1231 -6.0479 -5.8071 + -5.4599 -5.1453 -4.9808 -4.9610 -4.6594 -4.4166 -4.1195 -4.0242 + -3.9337 -3.6968 -3.6450 -3.6204 -3.3210 -3.2929 -3.0521 -2.8863 + -2.3767 -2.3500 -2.0781 -2.0394 -1.9889 -1.8497 -1.7255 -1.7128 + -1.6405 -1.6055 -1.5945 -1.5410 -1.4394 -1.1339 -1.0587 -1.0171 + -0.8023 -0.7983 -0.2242 -0.1778 -0.0576 0.0081 0.2823 0.3749 + 0.3771 0.4455 0.6242 0.7684 0.9197 1.0204 1.0679 1.1002 + 1.2532 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.2040 -9.9532 -8.8215 -8.5727 -8.4575 -8.2099 -7.9626 -7.7159 + -7.0888 -6.8431 -6.6762 -6.5979 -6.4885 -6.4302 -6.3532 -5.7616 + -5.1257 -4.9627 -4.8004 -4.7197 -4.4775 -4.4045 -4.3279 -4.2354 + -4.0927 -3.8406 -3.6314 -3.5966 -3.4520 -3.0365 -2.9860 -2.8797 + -2.7513 -2.6528 -2.3285 -2.2980 -2.1715 -1.9344 -1.9097 -1.6922 + -1.6696 -1.5546 -1.5378 -1.4305 -1.3836 -1.3304 -1.3053 -0.9240 + -0.6958 -0.6369 -0.4239 -0.2497 -0.2106 0.1150 0.3434 0.4394 + 0.5416 0.5510 0.7589 0.7822 0.8525 0.8926 1.3597 1.4463 + 1.5601 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.4553 -9.2032 -9.2032 -9.0707 -7.9627 -7.8288 -7.8288 -7.7157 + -7.7157 -6.9228 -6.5978 -6.4901 -6.4901 -6.3535 -6.3535 -5.6944 + -5.6944 -5.1376 -5.1376 -5.0410 -4.4771 -4.2362 -4.2362 -4.0854 + -4.0617 -4.0617 -3.7021 -3.0342 -3.0342 -2.9082 -2.9082 -2.8706 + -2.8706 -2.7277 -2.7277 -2.0460 -1.7712 -1.6703 -1.6187 -1.5879 + -1.5879 -1.4764 -1.4764 -1.2133 -1.2133 -0.7660 -0.6567 -0.6522 + -0.6266 -0.6266 -0.5733 -0.5732 -0.2913 -0.2913 0.1285 0.1285 + 0.5291 0.5291 0.5398 0.6238 0.7177 0.7272 0.7272 0.8122 + 1.1243 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.3296 -9.5777 -9.0787 -8.9460 -8.3337 -8.2002 -7.7051 -7.5925 + -7.1006 -6.9658 -6.8562 -6.7994 -6.2313 -6.0617 -5.8822 -5.7463 + -5.5721 -5.5008 -4.9010 -4.8409 -4.5380 -4.4474 -4.1153 -3.9629 + -3.9436 -3.7199 -3.6361 -3.5615 -3.3929 -3.2457 -3.2321 -3.1171 + -2.7496 -2.6106 -2.4650 -2.4446 -2.3896 -2.0275 -1.9202 -1.6543 + -1.5463 -1.3565 -1.1739 -1.1065 -1.0377 -0.9585 -0.7396 -0.6423 + -0.5951 -0.5093 -0.4696 -0.4589 -0.3832 -0.1738 0.1924 0.2111 + 0.2324 0.4090 0.7090 0.8438 0.8438 0.8641 0.9779 1.1488 + 1.4376 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.1412 -9.8905 -8.8921 -8.7592 -8.6436 -8.5105 -7.5199 -7.4080 + -7.2733 -7.1624 -6.6146 -6.4276 -6.3686 -6.0482 -5.8045 -5.7012 + -5.3889 -5.2182 -5.1451 -5.0652 -4.5040 -4.3444 -3.9341 -3.8652 + -3.8061 -3.7794 -3.7672 -3.6932 -3.5356 -3.5337 -3.1573 -3.1334 + -2.9767 -2.5683 -2.4744 -2.4359 -2.3273 -2.2691 -2.2049 -1.8128 + -1.7917 -1.4793 -1.2468 -1.1769 -1.0963 -0.9520 -0.9385 -0.7644 + -0.4201 -0.3335 -0.2886 -0.1520 -0.0994 -0.0641 0.0585 0.2293 + 0.3812 0.4975 0.5587 0.7066 0.8958 0.9962 1.0185 1.2505 + 1.4438 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.2040 -9.4527 -9.4527 -8.8214 -8.7057 -8.0762 -8.0762 -7.3349 + -6.9780 -6.9780 -6.6762 -6.2460 -6.2460 -5.9391 -5.9391 -5.6247 + -5.6247 -5.2059 -4.8986 -4.8986 -4.7812 -4.7812 -4.0695 -4.0695 + -3.8654 -3.8405 -3.5149 -3.5149 -3.4437 -3.4437 -3.1105 -3.1105 + -2.7972 -2.7972 -2.7386 -2.7386 -2.5428 -2.3856 -2.2772 -1.5374 + -1.4282 -1.4282 -0.9973 -0.8913 -0.8415 -0.8415 -0.7271 -0.7271 + -0.6224 -0.6224 -0.4812 -0.1436 -0.0774 -0.0774 0.0399 0.0715 + 0.0715 0.4007 0.7748 1.0150 1.0942 1.0942 1.2411 1.2411 + 1.3199 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -10.0158 -9.7653 -9.2656 -9.0165 -8.6348 -8.3863 -7.8905 -7.6433 + -6.7945 -6.5503 -6.4915 -6.3058 -6.2457 -5.7554 -5.5804 -5.5790 + -5.5109 -5.4426 -5.2004 -4.9441 -4.8604 -4.6021 -4.3644 -4.2244 + -4.2226 -3.6572 -3.5099 -3.4136 -3.3339 -3.2670 -3.2485 -3.0942 + -3.0317 -2.9285 -2.8572 -2.6867 -2.6461 -2.1505 -2.1447 -1.9341 + -1.4445 -1.3624 -1.3474 -1.2516 -1.1298 -1.0173 -0.6663 -0.6517 + -0.4472 -0.4332 -0.2153 -0.0822 -0.0350 0.0510 0.1141 0.1608 + 0.6136 0.6582 0.6776 0.7581 0.9707 1.2683 1.3014 1.3072 + 1.3616 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.8278 -9.5777 -9.5777 -9.3280 -8.4484 -8.2001 -8.2001 -7.9524 + -6.3072 -6.1236 -6.1236 -6.0616 -6.0616 -5.8810 -5.8810 -5.8166 + -5.3997 -5.3997 -5.1594 -5.1594 -4.7630 -4.7630 -4.5222 -4.5222 + -4.0448 -4.0448 -3.8064 -3.8064 -3.4743 -3.2311 -3.2311 -2.9885 + -2.7033 -2.6783 -2.6783 -2.4406 -2.4406 -2.3929 -1.9731 -1.9731 + -1.7375 -1.7375 -1.4176 -1.1873 -1.1131 -1.0182 -0.9547 -0.9547 + -0.7373 -0.7220 0.1399 0.1399 0.3715 0.3715 0.3934 0.6333 + 0.6753 0.7870 0.7870 0.8531 0.8995 1.0168 1.0168 1.0282 + 1.0282 + + the Fermi energy is 0.0593 ev + +! total energy = -1421.44412436 Ry + + total all-electron energy = -17482.584261 Ry + estimated scf accuracy < 2.2E-09 Ry + smearing contrib. (-TS) = -0.00114181 Ry + internal energy E=F+TS = -1421.44298255 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1563.36273479 Ry + hartree contribution = 807.81165428 Ry + xc contribution = -91.28678056 Ry + ewald contribution = 673.83701180 Ry + one-center paw contrib. = -1248.44213329 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 1.083E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00559017 + atom 2 type 1 force = 0.00000000 0.00000062 -0.00559004 + atom 3 type 1 force = 0.00000000 -0.00000062 -0.00559004 + atom 4 type 1 force = 0.00000062 0.00000000 -0.00559004 + atom 5 type 1 force = -0.00000031 -0.00000031 -0.00559009 + atom 6 type 1 force = -0.00000031 0.00000031 -0.00559009 + atom 7 type 1 force = -0.00000062 0.00000000 -0.00559004 + atom 8 type 1 force = 0.00000031 -0.00000031 -0.00559009 + atom 9 type 1 force = 0.00000031 0.00000031 -0.00559009 + atom 10 type 1 force = 0.00000041 0.00000041 0.00099053 + atom 11 type 1 force = -0.00000089 0.00000000 0.00099085 + atom 12 type 1 force = 0.00000041 -0.00000041 0.00099053 + atom 13 type 1 force = 0.00000000 -0.00000089 0.00099085 + atom 14 type 1 force = 0.00000000 0.00000000 0.00099011 + atom 15 type 1 force = 0.00000000 0.00000089 0.00099085 + atom 16 type 1 force = -0.00000041 0.00000041 0.00099053 + atom 17 type 1 force = 0.00000089 0.00000000 0.00099085 + atom 18 type 1 force = -0.00000041 -0.00000041 0.00099053 + atom 19 type 1 force = 0.00000000 0.00000000 0.00052172 + atom 20 type 1 force = 0.00000000 0.00000086 0.00052127 + atom 21 type 1 force = 0.00000000 -0.00000086 0.00052127 + atom 22 type 1 force = 0.00000086 0.00000000 0.00052127 + atom 23 type 1 force = -0.00000043 -0.00000043 0.00052168 + atom 24 type 1 force = -0.00000043 0.00000043 0.00052168 + atom 25 type 1 force = -0.00000086 0.00000000 0.00052127 + atom 26 type 1 force = 0.00000043 -0.00000043 0.00052168 + atom 27 type 1 force = 0.00000043 0.00000043 0.00052168 + atom 28 type 1 force = 0.00000035 0.00000035 0.00407799 + atom 29 type 1 force = -0.00000064 0.00000000 0.00407792 + atom 30 type 1 force = 0.00000035 -0.00000035 0.00407799 + atom 31 type 1 force = 0.00000000 -0.00000064 0.00407792 + atom 32 type 1 force = 0.00000000 0.00000000 0.00407797 + atom 33 type 1 force = 0.00000000 0.00000064 0.00407792 + atom 34 type 1 force = -0.00000035 0.00000035 0.00407799 + atom 35 type 1 force = 0.00000064 0.00000000 0.00407792 + atom 36 type 1 force = -0.00000035 -0.00000035 0.00407799 + + Total force = 0.012333 Total SCF correction = 0.000055 + Energy error = 5.7E-04 + Gradient error = 4.1E-03 + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1421.4435514514 Ry + energy new = -1421.4441243648 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0210710312 bohr + new conv_thr = 0.0000000041 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999998 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999996 0.0000000000 0 0 0 +Al 0.9999999998 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999998 0.9999999998 0.0000000000 0 0 0 +Al 0.9999999998 1.9999999996 0.0000000000 0 0 0 +Al 1.9999999996 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999996 0.9999999998 0.0000000000 0 0 0 +Al 1.9999999996 1.9999999996 0.0000000000 0 0 0 +Al 0.4999999999 0.4999999999 0.7071067689 0 0 0 +Al 0.4999999999 1.4999999997 0.7071067689 0 0 0 +Al 0.4999999999 2.4999999995 0.7071067689 0 0 0 +Al 1.4999999997 0.4999999999 0.7071067689 0 0 0 +Al 1.4999999997 1.4999999997 0.7071067689 0 0 0 +Al 1.4999999997 2.4999999995 0.7071067689 0 0 0 +Al 2.4999999995 0.4999999999 0.7071067689 0 0 0 +Al 2.4999999995 1.4999999997 0.7071067689 0 0 0 +Al 2.4999999995 2.4999999995 0.7071067689 0 0 0 +Al 0.0000000000 0.0000000000 1.4175803089 0 0 1 +Al 0.0000000000 0.9999999998 1.4175791393 0 0 1 +Al 0.0000000000 1.9999999996 1.4175791393 0 0 1 +Al 0.9999999998 0.0000000000 1.4175791393 0 0 1 +Al 0.9999999998 0.9999999998 1.4175788968 0 0 1 +Al 0.9999999998 1.9999999996 1.4175788968 0 0 1 +Al 1.9999999996 0.0000000000 1.4175791393 0 0 1 +Al 1.9999999996 0.9999999998 1.4175788968 0 0 1 +Al 1.9999999996 1.9999999996 1.4175788968 0 0 1 +Al 0.4999999999 0.4999999999 2.1317755161 0 0 1 +Al 0.4999999999 1.4999999997 2.1317752540 0 0 1 +Al 0.4999999999 2.4999999995 2.1317755161 0 0 1 +Al 1.4999999997 0.4999999999 2.1317752540 0 0 1 +Al 1.4999999997 1.4999999997 2.1317758122 0 0 1 +Al 1.4999999997 2.4999999995 2.1317752540 0 0 1 +Al 2.4999999995 0.4999999999 2.1317755161 0 0 1 +Al 2.4999999995 1.4999999997 2.1317752540 0 0 1 +Al 2.4999999995 2.4999999995 2.1317755161 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.103E-04 0.000E+00 + + total cpu time spent up to now is 846.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.7 + + negative rho (up, down): 1.036E-04 0.000E+00 + + total cpu time spent up to now is 863.4 secs + + total energy = -1421.44488531 Ry + estimated scf accuracy < 0.00013056 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-07, avg # of iterations = 5.4 + + negative rho (up, down): 1.096E-04 0.000E+00 + + total cpu time spent up to now is 876.5 secs + + total energy = -1421.44488449 Ry + estimated scf accuracy < 0.00011086 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.199E-04 0.000E+00 + + total cpu time spent up to now is 886.8 secs + + total energy = -1421.44488671 Ry + estimated scf accuracy < 0.00002377 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.20E-08, avg # of iterations = 5.2 + + negative rho (up, down): 1.221E-04 0.000E+00 + + total cpu time spent up to now is 900.0 secs + + total energy = -1421.44489051 Ry + estimated scf accuracy < 0.00000144 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.33E-09, avg # of iterations = 7.5 + + negative rho (up, down): 1.149E-04 0.000E+00 + + total cpu time spent up to now is 917.0 secs + + total energy = -1421.44489142 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.44E-10, avg # of iterations = 3.9 + + negative rho (up, down): 9.657E-05 0.000E+00 + + total cpu time spent up to now is 928.9 secs + + total energy = -1421.44489175 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.44E-10, avg # of iterations = 6.7 + + negative rho (up, down): 1.089E-04 0.000E+00 + + total cpu time spent up to now is 944.8 secs + + total energy = -1421.44489119 Ry + estimated scf accuracy < 0.00000483 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.44E-10, avg # of iterations = 4.3 + + negative rho (up, down): 1.103E-04 0.000E+00 + + total cpu time spent up to now is 958.7 secs + + total energy = -1421.44489142 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.84E-10, avg # of iterations = 1.1 + + negative rho (up, down): 1.114E-04 0.000E+00 + + total cpu time spent up to now is 968.3 secs + + total energy = -1421.44489146 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.82E-10, avg # of iterations = 1.8 + + negative rho (up, down): 1.119E-04 0.000E+00 + + total cpu time spent up to now is 978.6 secs + + total energy = -1421.44489146 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.25E-11, avg # of iterations = 5.2 + + negative rho (up, down): 1.118E-04 0.000E+00 + + total cpu time spent up to now is 991.6 secs + + total energy = -1421.44489143 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.40E-11, avg # of iterations = 4.9 + + negative rho (up, down): 1.087E-04 0.000E+00 + + total cpu time spent up to now is 1005.7 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.5665 -9.1896 -8.8152 -8.8152 -8.3189 -8.3189 -7.4523 -7.4523 + -7.0869 -7.0436 -6.9599 -6.9599 -6.5976 -6.5976 -6.1108 -5.7373 + -5.3254 -5.3254 -5.2522 -5.2522 -4.8388 -4.8388 -4.7696 -4.2141 + -3.6297 -3.2110 -3.2110 -3.1504 -3.1504 -2.6740 -2.5323 -2.5323 + -2.2376 -2.2376 -2.0362 -2.0362 -1.8942 -1.8916 -1.8916 -1.7515 + -1.7515 -1.6836 -1.2206 -0.9646 -0.9646 -0.8602 -0.4644 -0.4644 + -0.4121 -0.4019 -0.4018 -0.3215 -0.2367 -0.2367 0.0510 0.1598 + 0.1965 0.1965 0.2098 0.2098 0.2496 0.3139 0.3139 1.0714 + 1.1271 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.5036 -9.2510 -9.1271 -8.7531 -8.2570 -7.8845 -7.7627 -7.5167 + -7.3906 -7.0254 -6.9819 -6.8985 -6.4085 -6.1637 -6.0498 -5.7529 + -5.6765 -5.5662 -5.2644 -4.7780 -4.7095 -4.2938 -4.2303 -4.1527 + -4.1061 -4.0511 -3.5697 -3.1529 -2.9369 -2.7801 -2.6146 -2.5198 + -2.4724 -2.1800 -2.1594 -2.1418 -2.0499 -1.9759 -1.8357 -1.8339 + -1.5411 -1.3003 -1.2529 -1.2164 -1.1841 -0.9080 -0.8716 -0.7884 + -0.7482 -0.6905 -0.6289 -0.1787 -0.1710 0.0561 0.0812 0.0919 + 0.2547 0.2663 0.6209 0.6636 0.7140 0.8228 0.8812 0.9397 + 1.1663 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.3779 -9.6256 -9.0024 -8.6289 -8.2562 -8.1334 -7.8864 -7.3936 + -7.2673 -7.1472 -6.8584 -6.7758 -6.5304 -6.1204 -6.0417 -5.8007 + -5.4451 -5.1425 -4.9659 -4.9464 -4.6565 -4.4137 -4.1130 -4.0301 + -3.9307 -3.6943 -3.6384 -3.6137 -3.3061 -3.2987 -3.0370 -2.8714 + -2.3615 -2.3529 -2.0660 -2.0342 -1.9844 -1.8554 -1.7191 -1.7188 + -1.6417 -1.6025 -1.5879 -1.5376 -1.4286 -1.1394 -1.0522 -1.0229 + -0.8041 -0.7961 -0.2091 -0.1713 -0.0631 0.0115 0.2967 0.3710 + 0.3783 0.4500 0.6189 0.7659 0.9146 1.0236 1.0626 1.1065 + 1.2648 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.1894 -9.9386 -8.8154 -8.5666 -8.4429 -8.1953 -7.9479 -7.7013 + -7.0827 -6.8370 -6.6735 -6.5918 -6.4738 -6.4274 -6.3470 -5.7468 + -5.1197 -4.9598 -4.7855 -4.7168 -4.4746 -4.3984 -4.3129 -4.2325 + -4.0776 -3.8465 -3.6163 -3.6025 -3.4457 -3.0333 -2.9797 -2.8646 + -2.7449 -2.6377 -2.3253 -2.2915 -2.1741 -1.9365 -1.8978 -1.6807 + -1.6753 -1.5482 -1.5438 -1.4361 -1.3803 -1.3240 -1.3112 -0.9205 + -0.6923 -0.6307 -0.4176 -0.2461 -0.2166 0.1095 0.3380 0.4337 + 0.5439 0.5461 0.7619 0.7768 0.8675 0.9079 1.3567 1.4494 + 1.5757 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.4407 -9.1886 -9.1886 -9.0647 -7.9481 -7.8227 -7.8227 -7.7010 + -7.7010 -6.9201 -6.5916 -6.4753 -6.4753 -6.3473 -6.3473 -5.6916 + -5.6916 -5.1313 -5.1313 -5.0262 -4.4741 -4.2333 -4.2333 -4.0913 + -4.0469 -4.0469 -3.6956 -3.0311 -3.0310 -2.8932 -2.8932 -2.8762 + -2.8762 -2.7214 -2.7214 -2.0306 -1.7772 -1.6755 -1.6152 -1.5814 + -1.5814 -1.4810 -1.4810 -1.1984 -1.1984 -0.7592 -0.6412 -0.6374 + -0.6318 -0.6318 -0.5714 -0.5714 -0.2956 -0.2956 0.1343 0.1343 + 0.5315 0.5315 0.5346 0.6306 0.7219 0.7219 0.7240 0.8263 + 1.1189 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.3150 -9.5631 -9.0641 -8.9400 -8.3191 -8.1942 -7.6990 -7.5778 + -7.0859 -6.9597 -6.8415 -6.7967 -6.2251 -6.0590 -5.8674 -5.7399 + -5.5693 -5.4945 -4.8864 -4.8380 -4.5315 -4.4325 -4.1123 -3.9688 + -3.9287 -3.7051 -3.6335 -3.5548 -3.3899 -3.2378 -3.2307 -3.1105 + -2.7551 -2.6043 -2.4499 -2.4403 -2.3842 -2.0328 -1.9138 -1.6603 + -1.5433 -1.3611 -1.1670 -1.0916 -1.0344 -0.9643 -0.7454 -0.6468 + -0.5799 -0.5145 -0.4571 -0.4547 -0.3799 -0.1588 0.1873 0.2133 + 0.2382 0.4037 0.7153 0.8385 0.8478 0.8715 0.9728 1.1551 + 1.4521 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.1266 -9.8759 -8.8775 -8.7532 -8.6290 -8.5045 -7.5138 -7.3933 + -7.2672 -7.1477 -6.6119 -6.4128 -6.3659 -6.0420 -5.7983 -5.6863 + -5.3861 -5.2034 -5.1422 -5.0591 -4.4890 -4.3382 -3.9311 -3.8590 + -3.7911 -3.7853 -3.7523 -3.6901 -3.5414 -3.5188 -3.1510 -3.1182 + -2.9735 -2.5738 -2.4679 -2.4295 -2.3328 -2.2659 -2.1985 -1.8062 + -1.7884 -1.4853 -1.2526 -1.1815 -1.0929 -0.9430 -0.9371 -0.7494 + -0.4164 -0.3386 -0.2867 -0.1580 -0.1045 -0.0621 0.0733 0.2334 + 0.3871 0.4919 0.5648 0.7221 0.9108 0.9907 1.0132 1.2453 + 1.4495 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.1894 -9.4381 -9.4381 -8.8154 -8.6911 -8.0701 -8.0701 -7.3288 + -6.9633 -6.9633 -6.6735 -6.2312 -6.2312 -5.9363 -5.9363 -5.6183 + -5.6183 -5.2030 -4.8922 -4.8922 -4.7666 -4.7666 -4.0548 -4.0548 + -3.8503 -3.8464 -3.5122 -3.5122 -3.4371 -3.4371 -3.1162 -3.1162 + -2.7936 -2.7936 -2.7327 -2.7327 -2.5362 -2.3912 -2.2618 -1.5434 + -1.4252 -1.4252 -0.9905 -0.8767 -0.8472 -0.8472 -0.7239 -0.7239 + -0.6282 -0.6282 -0.4773 -0.1491 -0.0623 -0.0623 0.0555 0.0659 + 0.0659 0.4107 0.7855 1.0195 1.0892 1.0892 1.2475 1.2475 + 1.3268 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -10.0012 -9.7507 -9.2510 -9.0019 -8.6287 -8.3802 -7.8844 -7.6372 + -6.7798 -6.5356 -6.4888 -6.2910 -6.2430 -5.7526 -5.5655 -5.5641 + -5.5080 -5.4362 -5.1940 -4.9380 -4.8454 -4.5874 -4.3497 -4.2182 + -4.2164 -3.6631 -3.5036 -3.4194 -3.3310 -3.2605 -3.2334 -3.0911 + -3.0254 -2.9342 -2.8540 -2.6923 -2.6308 -2.1473 -2.1415 -1.9274 + -1.4411 -1.3683 -1.3406 -1.2485 -1.1356 -1.0142 -0.6720 -0.6369 + -0.4530 -0.4388 -0.2210 -0.0670 -0.0409 0.0662 0.1184 0.1762 + 0.6079 0.6524 0.6819 0.7634 0.9859 1.2634 1.2958 1.3133 + 1.3681 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.8132 -9.5631 -9.5631 -9.3134 -8.4423 -8.1941 -8.1941 -7.9463 + -6.3044 -6.1088 -6.1088 -6.0588 -6.0588 -5.8662 -5.8662 -5.8138 + -5.3848 -5.3848 -5.1445 -5.1445 -4.7569 -4.7569 -4.5161 -4.5161 + -4.0386 -4.0386 -3.8001 -3.8001 -3.4801 -3.2369 -3.2369 -2.9942 + -2.6881 -2.6751 -2.6751 -2.4374 -2.4374 -2.3776 -1.9698 -1.9698 + -1.7342 -1.7342 -1.4103 -1.1931 -1.1063 -1.0039 -0.9605 -0.9605 + -0.7277 -0.7219 0.1339 0.1339 0.3656 0.3656 0.3994 0.6368 + 0.6814 0.7814 0.7814 0.8687 0.9039 1.0112 1.0112 1.0436 + 1.0436 + + the Fermi energy is 0.0618 ev + +! total energy = -1421.44489145 Ry + + total all-electron energy = -17482.585028 Ry + estimated scf accuracy < 1.3E-09 Ry + smearing contrib. (-TS) = -0.00118808 Ry + internal energy E=F+TS = -1421.44370337 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1560.13839210 Ry + hartree contribution = 806.20632509 Ry + xc contribution = -91.26113421 Ry + ewald contribution = 672.18764819 Ry + one-center paw contrib. = -1248.43815034 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 1.087E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00553593 + atom 2 type 1 force = 0.00000000 0.00000061 -0.00553582 + atom 3 type 1 force = 0.00000000 -0.00000061 -0.00553582 + atom 4 type 1 force = 0.00000061 0.00000000 -0.00553582 + atom 5 type 1 force = -0.00000030 -0.00000030 -0.00553587 + atom 6 type 1 force = -0.00000030 0.00000030 -0.00553587 + atom 7 type 1 force = -0.00000061 0.00000000 -0.00553582 + atom 8 type 1 force = 0.00000030 -0.00000030 -0.00553587 + atom 9 type 1 force = 0.00000030 0.00000030 -0.00553587 + atom 10 type 1 force = 0.00000038 0.00000038 0.00158352 + atom 11 type 1 force = -0.00000090 0.00000000 0.00158378 + atom 12 type 1 force = 0.00000038 -0.00000038 0.00158352 + atom 13 type 1 force = 0.00000000 -0.00000090 0.00158378 + atom 14 type 1 force = 0.00000000 0.00000000 0.00158300 + atom 15 type 1 force = 0.00000000 0.00000090 0.00158378 + atom 16 type 1 force = -0.00000038 0.00000038 0.00158352 + atom 17 type 1 force = 0.00000090 0.00000000 0.00158378 + atom 18 type 1 force = -0.00000038 -0.00000038 0.00158352 + atom 19 type 1 force = 0.00000000 0.00000000 0.00044811 + atom 20 type 1 force = 0.00000000 0.00000082 0.00044787 + atom 21 type 1 force = 0.00000000 -0.00000082 0.00044787 + atom 22 type 1 force = 0.00000082 0.00000000 0.00044787 + atom 23 type 1 force = -0.00000043 -0.00000043 0.00044842 + atom 24 type 1 force = -0.00000043 0.00000043 0.00044842 + atom 25 type 1 force = -0.00000082 0.00000000 0.00044787 + atom 26 type 1 force = 0.00000043 -0.00000043 0.00044842 + atom 27 type 1 force = 0.00000043 0.00000043 0.00044842 + atom 28 type 1 force = 0.00000038 0.00000038 0.00350419 + atom 29 type 1 force = -0.00000057 0.00000000 0.00350411 + atom 30 type 1 force = 0.00000038 -0.00000038 0.00350419 + atom 31 type 1 force = 0.00000000 -0.00000057 0.00350411 + atom 32 type 1 force = 0.00000000 0.00000000 0.00350400 + atom 33 type 1 force = 0.00000000 0.00000057 0.00350411 + atom 34 type 1 force = -0.00000038 0.00000038 0.00350419 + atom 35 type 1 force = 0.00000057 0.00000000 0.00350411 + atom 36 type 1 force = -0.00000038 -0.00000038 0.00350419 + + Total force = 0.010598 Total SCF correction = 0.000021 + Energy error = 7.7E-04 + Gradient error = 3.5E-03 + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1421.4441243648 Ry + energy new = -1421.4448914505 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0316065469 bohr + new conv_thr = 0.0000000035 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999996 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999992 0.0000000000 0 0 0 +Al 0.9999999996 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999996 0.9999999996 0.0000000000 0 0 0 +Al 0.9999999996 1.9999999992 0.0000000000 0 0 0 +Al 1.9999999992 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999992 0.9999999996 0.0000000000 0 0 0 +Al 1.9999999992 1.9999999992 0.0000000000 0 0 0 +Al 0.4999999998 0.4999999998 0.7071067687 0 0 0 +Al 0.4999999998 1.4999999994 0.7071067687 0 0 0 +Al 0.4999999998 2.4999999991 0.7071067687 0 0 0 +Al 1.4999999994 0.4999999998 0.7071067687 0 0 0 +Al 1.4999999994 1.4999999994 0.7071067687 0 0 0 +Al 1.4999999994 2.4999999991 0.7071067687 0 0 0 +Al 2.4999999991 0.4999999998 0.7071067687 0 0 0 +Al 2.4999999991 1.4999999994 0.7071067687 0 0 0 +Al 2.4999999991 2.4999999991 0.7071067687 0 0 0 +Al 0.0000000000 0.0000000000 1.4206778599 0 0 1 +Al 0.0000000000 0.9999999996 1.4206760228 0 0 1 +Al 0.0000000000 1.9999999992 1.4206760228 0 0 1 +Al 0.9999999996 0.0000000000 1.4206760228 0 0 1 +Al 0.9999999996 0.9999999996 1.4206754990 0 0 1 +Al 0.9999999996 1.9999999992 1.4206754990 0 0 1 +Al 1.9999999992 0.0000000000 1.4206760228 0 0 1 +Al 1.9999999992 0.9999999996 1.4206754990 0 0 1 +Al 1.9999999992 1.9999999992 1.4206754990 0 0 1 +Al 0.4999999998 0.4999999998 2.1376343882 0 0 1 +Al 0.4999999998 1.4999999994 2.1376339134 0 0 1 +Al 0.4999999998 2.4999999991 2.1376343882 0 0 1 +Al 1.4999999994 0.4999999998 2.1376339134 0 0 1 +Al 1.4999999994 1.4999999994 2.1376349393 0 0 1 +Al 1.4999999994 2.4999999991 2.1376339134 0 0 1 +Al 2.4999999991 0.4999999998 2.1376343882 0 0 1 +Al 2.4999999991 1.4999999994 2.1376339134 0 0 1 +Al 2.4999999991 2.4999999991 2.1376343882 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.114E-04 0.000E+00 + + total cpu time spent up to now is 1012.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.7 + + negative rho (up, down): 1.026E-04 0.000E+00 + + total cpu time spent up to now is 1033.7 secs + + total energy = -1421.44583569 Ry + estimated scf accuracy < 0.00040999 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.80E-07, avg # of iterations = 1.9 + + negative rho (up, down): 1.265E-04 0.000E+00 + + total cpu time spent up to now is 1044.0 secs + + total energy = -1421.44577013 Ry + estimated scf accuracy < 0.00024111 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-07, avg # of iterations = 3.9 + + negative rho (up, down): 1.235E-04 0.000E+00 + + total cpu time spent up to now is 1056.9 secs + + total energy = -1421.44581773 Ry + estimated scf accuracy < 0.00005403 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.00E-08, avg # of iterations = 3.3 + + negative rho (up, down): 1.254E-04 0.000E+00 + + total cpu time spent up to now is 1068.8 secs + + total energy = -1421.44582552 Ry + estimated scf accuracy < 0.00000454 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.20E-09, avg # of iterations = 7.5 + + negative rho (up, down): 1.146E-04 0.000E+00 + + total cpu time spent up to now is 1084.9 secs + + total energy = -1421.44582584 Ry + estimated scf accuracy < 0.00001220 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.20E-09, avg # of iterations = 4.4 + + negative rho (up, down): 1.102E-04 0.000E+00 + + total cpu time spent up to now is 1097.3 secs + + total energy = -1421.44582654 Ry + estimated scf accuracy < 0.00000602 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.20E-09, avg # of iterations = 2.3 + + negative rho (up, down): 1.119E-04 0.000E+00 + + total cpu time spent up to now is 1107.7 secs + + total energy = -1421.44582651 Ry + estimated scf accuracy < 0.00000433 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.01E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.125E-04 0.000E+00 + + total cpu time spent up to now is 1117.4 secs + + total energy = -1421.44582652 Ry + estimated scf accuracy < 0.00000301 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.79E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.133E-04 0.000E+00 + + total cpu time spent up to now is 1127.0 secs + + total energy = -1421.44582653 Ry + estimated scf accuracy < 0.00000275 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.55E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.170E-04 0.000E+00 + + total cpu time spent up to now is 1136.6 secs + + total energy = -1421.44582646 Ry + estimated scf accuracy < 0.00000265 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.46E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.206E-04 0.000E+00 + + total cpu time spent up to now is 1146.1 secs + + total energy = -1421.44582617 Ry + estimated scf accuracy < 0.00000207 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.173E-04 0.000E+00 + + total cpu time spent up to now is 1156.8 secs + + total energy = -1421.44582632 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.87E-10, avg # of iterations = 7.4 + + negative rho (up, down): 1.150E-04 0.000E+00 + + total cpu time spent up to now is 1171.7 secs + + total energy = -1421.44582632 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.87E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.117E-04 0.000E+00 + + total cpu time spent up to now is 1182.1 secs + + total energy = -1421.44582632 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.69E-11, avg # of iterations = 3.4 + + negative rho (up, down): 1.099E-04 0.000E+00 + + total cpu time spent up to now is 1193.2 secs + + total energy = -1421.44582633 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.50E-11, avg # of iterations = 5.2 + + negative rho (up, down): 1.097E-04 0.000E+00 + + total cpu time spent up to now is 1206.6 secs + + total energy = -1421.44582633 Ry + estimated scf accuracy < 5.5E-09 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.11E-12, avg # of iterations = 6.0 + + negative rho (up, down): 1.089E-04 0.000E+00 + + total cpu time spent up to now is 1224.2 secs + + total energy = -1421.44582633 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.11E-12, avg # of iterations = 2.1 + + negative rho (up, down): 1.088E-04 0.000E+00 + + total cpu time spent up to now is 1243.9 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.5447 -9.1804 -8.7933 -8.7933 -8.2970 -8.2970 -7.4430 -7.4430 + -7.0649 -7.0395 -6.9506 -6.9506 -6.5756 -6.5755 -6.0887 -5.7278 + -5.3210 -5.3210 -5.2426 -5.2426 -4.8344 -4.8344 -4.7600 -4.2230 + -3.6250 -3.1885 -3.1885 -3.1456 -3.1456 -2.6691 -2.5375 -2.5375 + -2.2185 -2.2185 -2.0448 -2.0448 -1.9031 -1.8819 -1.8819 -1.7286 + -1.7286 -1.6606 -1.1975 -0.9552 -0.9552 -0.8665 -0.4543 -0.4543 + -0.4069 -0.4069 -0.4018 -0.3005 -0.2449 -0.2449 0.0613 0.1522 + 0.1883 0.1883 0.2142 0.2142 0.2692 0.3324 0.3324 1.0806 + 1.1316 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.4817 -9.2291 -9.1180 -8.7312 -8.2351 -7.8753 -7.7407 -7.4947 + -7.3813 -7.0034 -6.9777 -6.8892 -6.3991 -6.1543 -6.0277 -5.7485 + -5.6670 -5.5441 -5.2600 -4.7736 -4.6999 -4.2893 -4.2206 -4.1616 + -4.0838 -4.0465 -3.5650 -3.1304 -2.9452 -2.7705 -2.6097 -2.4971 + -2.4775 -2.1610 -2.1387 -2.1346 -2.0271 -1.9845 -1.8446 -1.8242 + -1.5481 -1.2976 -1.2307 -1.2066 -1.1716 -0.8986 -0.8615 -0.7962 + -0.7382 -0.6982 -0.6260 -0.1868 -0.1485 0.0662 0.0880 0.0901 + 0.2465 0.2707 0.6131 0.6557 0.7334 0.8440 0.8849 0.9325 + 1.1878 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.3560 -9.6038 -8.9932 -8.6070 -8.2470 -8.1114 -7.8644 -7.3716 + -7.2580 -7.1252 -6.8542 -6.7664 -6.5210 -6.1161 -6.0322 -5.7911 + -5.4229 -5.1381 -4.9436 -4.9245 -4.6520 -4.4091 -4.1031 -4.0389 + -3.9260 -3.6903 -3.6284 -3.6035 -3.3073 -3.2839 -3.0145 -2.8490 + -2.3578 -2.3388 -2.0472 -2.0266 -1.9771 -1.8640 -1.7276 -1.7094 + -1.6446 -1.5978 -1.5781 -1.5324 -1.4111 -1.1476 -1.0424 -1.0314 + -0.8127 -0.7866 -0.1866 -0.1616 -0.0712 0.0168 0.3181 0.3629 + 0.3828 0.4570 0.6111 0.7618 0.9072 1.0285 1.0548 1.1162 + 1.2827 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.1676 -9.9168 -8.8062 -8.5574 -8.4210 -8.1733 -7.9260 -7.6793 + -7.0734 -6.8276 -6.6693 -6.5824 -6.4517 -6.4232 -6.3376 -5.7245 + -5.1104 -4.9554 -4.7632 -4.7123 -4.4700 -4.3890 -4.2906 -4.2279 + -4.0551 -3.8553 -3.6112 -3.5937 -3.4362 -3.0285 -2.9701 -2.8420 + -2.7352 -2.6151 -2.3202 -2.2817 -2.1786 -1.9405 -1.8792 -1.6837 + -1.6625 -1.5525 -1.5385 -1.4445 -1.3752 -1.3198 -1.3142 -0.9153 + -0.6869 -0.6212 -0.4080 -0.2405 -0.2255 0.1014 0.3300 0.4252 + 0.5371 0.5493 0.7660 0.7694 0.8899 0.9309 1.3518 1.4542 + 1.5990 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.4189 -9.1668 -9.1668 -9.0555 -7.9261 -7.8134 -7.8134 -7.6790 + -7.6790 -6.9159 -6.5822 -6.4533 -6.4533 -6.3379 -6.3379 -5.6873 + -5.6873 -5.1218 -5.1218 -5.0039 -4.4696 -4.2287 -4.2287 -4.1002 + -4.0246 -4.0246 -3.6858 -3.0262 -3.0262 -2.8845 -2.8845 -2.8707 + -2.8707 -2.7117 -2.7117 -2.0076 -1.7860 -1.6834 -1.6100 -1.5717 + -1.5717 -1.4880 -1.4880 -1.1762 -1.1762 -0.7490 -0.6394 -0.6394 + -0.6180 -0.6152 -0.5685 -0.5685 -0.3020 -0.3020 0.1433 0.1433 + 0.5270 0.5353 0.5353 0.6410 0.7141 0.7141 0.7335 0.8474 + 1.1108 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.2932 -9.5412 -9.0422 -8.9308 -8.2971 -8.1849 -7.6898 -7.5559 + -7.0638 -6.9503 -6.8195 -6.7925 -6.2156 -6.0547 -5.8453 -5.7302 + -5.5649 -5.4850 -4.8645 -4.8335 -4.5217 -4.4101 -4.1077 -3.9776 + -3.9064 -3.6830 -3.6294 -3.5446 -3.3851 -3.2464 -3.2083 -3.1005 + -2.7634 -2.5946 -2.4341 -2.4273 -2.3758 -2.0409 -1.9041 -1.6691 + -1.5386 -1.3680 -1.1566 -1.0694 -1.0293 -0.9728 -0.7540 -0.6535 + -0.5571 -0.5221 -0.4541 -0.4323 -0.3749 -0.1362 0.1798 0.2167 + 0.2472 0.3958 0.7249 0.8307 0.8540 0.8826 0.9654 1.1648 + 1.4738 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.1048 -9.8541 -8.8556 -8.7440 -8.6071 -8.4953 -7.5045 -7.3714 + -7.2579 -7.1257 -6.6077 -6.3907 -6.3616 -6.0325 -5.7888 -5.6640 + -5.3817 -5.1811 -5.1377 -5.0498 -4.4666 -4.3288 -3.9265 -3.8496 + -3.7941 -3.7686 -3.7299 -3.6855 -3.5501 -3.4964 -3.1414 -3.0955 + -2.9687 -2.5820 -2.4581 -2.4199 -2.3409 -2.2609 -2.1888 -1.7962 + -1.7834 -1.4940 -1.2613 -1.1884 -1.0876 -0.9499 -0.9147 -0.7269 + -0.4109 -0.3462 -0.2836 -0.1669 -0.1121 -0.0589 0.0955 0.2398 + 0.3962 0.4834 0.5740 0.7452 0.9333 0.9824 1.0055 1.2377 + 1.4581 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.1676 -9.4163 -9.4163 -8.8062 -8.6692 -8.0609 -8.0609 -7.3195 + -6.9413 -6.9413 -6.6693 -6.2091 -6.2091 -5.9320 -5.9320 -5.6086 + -5.6086 -5.1986 -4.8824 -4.8824 -4.7447 -4.7447 -4.0327 -4.0327 + -3.8552 -3.8279 -3.5080 -3.5080 -3.4270 -3.4270 -3.1248 -3.1248 + -2.7883 -2.7883 -2.7236 -2.7236 -2.5261 -2.3995 -2.2389 -1.5521 + -1.4205 -1.4205 -0.9803 -0.8557 -0.8557 -0.8549 -0.7190 -0.7190 + -0.6368 -0.6368 -0.4713 -0.1573 -0.0397 -0.0397 0.0576 0.0576 + 0.0787 0.4255 0.8017 1.0262 1.0817 1.0817 1.2572 1.2572 + 1.3371 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -9.9793 -9.7288 -9.2291 -8.9800 -8.6195 -8.3710 -7.8752 -7.6280 + -6.7578 -6.5135 -6.4846 -6.2689 -6.2387 -5.7482 -5.5432 -5.5419 + -5.5037 -5.4265 -5.1842 -4.9288 -4.8230 -4.5655 -4.3277 -4.2088 + -4.2071 -3.6718 -3.4941 -3.4281 -3.3266 -3.2506 -3.2108 -3.0863 + -3.0158 -2.9427 -2.8491 -2.7007 -2.6080 -2.1422 -2.1365 -1.9172 + -1.4360 -1.3770 -1.3304 -1.2438 -1.1442 -1.0094 -0.6804 -0.6147 + -0.4615 -0.4471 -0.2295 -0.0498 -0.0444 0.0890 0.1250 0.1991 + 0.5995 0.6438 0.6884 0.7715 1.0085 1.2560 1.2875 1.3226 + 1.3779 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.7913 -9.5412 -9.5412 -9.2915 -8.4331 -8.1848 -8.1848 -7.9371 + -6.3001 -6.0867 -6.0867 -6.0545 -6.0545 -5.8441 -5.8441 -5.8094 + -5.3624 -5.3624 -5.1221 -5.1221 -4.7476 -4.7476 -4.5068 -4.5068 + -4.0292 -4.0292 -3.7906 -3.7906 -3.4888 -3.2455 -3.2455 -3.0028 + -2.6703 -2.6703 -2.6653 -2.4325 -2.4325 -2.3546 -1.9648 -1.9648 + -1.7290 -1.7290 -1.3993 -1.2018 -1.0960 -0.9825 -0.9690 -0.9690 + -0.7362 -0.6987 0.1251 0.1251 0.3568 0.3568 0.4084 0.6423 + 0.6908 0.7729 0.7729 0.8920 0.9106 1.0028 1.0028 1.0666 + 1.0666 + + the Fermi energy is 0.0654 ev + +! total energy = -1421.44582633 Ry + + total all-electron energy = -17482.585963 Ry + estimated scf accuracy < 2.0E-10 Ry + smearing contrib. (-TS) = -0.00124607 Ry + internal energy E=F+TS = -1421.44458026 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1555.30377943 Ry + hartree contribution = 803.79740677 Ry + xc contribution = -91.22286998 Ry + ewald contribution = 669.71693317 Ry + one-center paw contrib. = -1248.43227079 Ry + + convergence has been achieved in 18 iterations + + negative rho (up, down): 1.088E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00545447 + atom 2 type 1 force = 0.00000000 0.00000060 -0.00545438 + atom 3 type 1 force = 0.00000000 -0.00000060 -0.00545438 + atom 4 type 1 force = 0.00000060 0.00000000 -0.00545438 + atom 5 type 1 force = -0.00000030 -0.00000030 -0.00545444 + atom 6 type 1 force = -0.00000030 0.00000030 -0.00545444 + atom 7 type 1 force = -0.00000060 0.00000000 -0.00545438 + atom 8 type 1 force = 0.00000030 -0.00000030 -0.00545444 + atom 9 type 1 force = 0.00000030 0.00000030 -0.00545444 + atom 10 type 1 force = 0.00000031 0.00000031 0.00245716 + atom 11 type 1 force = -0.00000092 0.00000000 0.00245738 + atom 12 type 1 force = 0.00000031 -0.00000031 0.00245716 + atom 13 type 1 force = 0.00000000 -0.00000092 0.00245738 + atom 14 type 1 force = 0.00000000 0.00000000 0.00245654 + atom 15 type 1 force = 0.00000000 0.00000092 0.00245738 + atom 16 type 1 force = -0.00000031 0.00000031 0.00245716 + atom 17 type 1 force = 0.00000092 0.00000000 0.00245738 + atom 18 type 1 force = -0.00000031 -0.00000031 0.00245716 + atom 19 type 1 force = 0.00000000 0.00000000 0.00034426 + atom 20 type 1 force = 0.00000000 0.00000082 0.00034433 + atom 21 type 1 force = 0.00000000 -0.00000082 0.00034433 + atom 22 type 1 force = 0.00000082 0.00000000 0.00034433 + atom 23 type 1 force = -0.00000041 -0.00000041 0.00034502 + atom 24 type 1 force = -0.00000041 0.00000041 0.00034502 + atom 25 type 1 force = -0.00000082 0.00000000 0.00034433 + atom 26 type 1 force = 0.00000041 -0.00000041 0.00034502 + atom 27 type 1 force = 0.00000041 0.00000041 0.00034502 + atom 28 type 1 force = 0.00000045 0.00000045 0.00265267 + atom 29 type 1 force = -0.00000056 0.00000000 0.00265259 + atom 30 type 1 force = 0.00000045 -0.00000045 0.00265267 + atom 31 type 1 force = 0.00000000 -0.00000056 0.00265259 + atom 32 type 1 force = 0.00000000 0.00000000 0.00265236 + atom 33 type 1 force = 0.00000000 0.00000056 0.00265259 + atom 34 type 1 force = -0.00000045 0.00000045 0.00265267 + atom 35 type 1 force = 0.00000056 0.00000000 0.00265259 + atom 36 type 1 force = -0.00000045 -0.00000045 0.00265267 + + Total force = 0.008025 Total SCF correction = 0.000006 + Energy error = 9.3E-04 + Gradient error = 2.7E-03 + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1421.4448914505 Ry + energy new = -1421.4458263309 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0474098203 bohr + new conv_thr = 0.0000000027 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999987 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999974 0.0000000000 0 0 0 +Al 0.9999999987 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999987 0.9999999987 0.0000000000 0 0 0 +Al 0.9999999987 1.9999999974 0.0000000000 0 0 0 +Al 1.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999974 0.9999999987 0.0000000000 0 0 0 +Al 1.9999999974 1.9999999974 0.0000000000 0 0 0 +Al 0.4999999993 0.4999999993 0.7071067681 0 0 0 +Al 0.4999999993 1.4999999980 0.7071067681 0 0 0 +Al 0.4999999993 2.4999999967 0.7071067681 0 0 0 +Al 1.4999999980 0.4999999993 0.7071067681 0 0 0 +Al 1.4999999980 1.4999999980 0.7071067681 0 0 0 +Al 1.4999999980 2.4999999967 0.7071067681 0 0 0 +Al 2.4999999967 0.4999999993 0.7071067681 0 0 0 +Al 2.4999999967 1.4999999980 0.7071067681 0 0 0 +Al 2.4999999967 2.4999999967 0.7071067681 0 0 0 +Al 0.0000000000 0.0000000000 1.4253294634 0 0 1 +Al 0.0000000000 0.9999999987 1.4253266870 0 0 1 +Al 0.0000000000 1.9999999974 1.4253266870 0 0 1 +Al 0.9999999987 0.0000000000 1.4253266870 0 0 1 +Al 0.9999999987 0.9999999987 1.4253258079 0 0 1 +Al 0.9999999987 1.9999999974 1.4253258079 0 0 1 +Al 1.9999999974 0.0000000000 1.4253266870 0 0 1 +Al 1.9999999974 0.9999999987 1.4253258079 0 0 1 +Al 1.9999999974 1.9999999974 1.4253258079 0 0 1 +Al 0.4999999993 0.4999999993 2.1464227370 0 0 1 +Al 0.4999999993 1.4999999980 2.1464219380 0 0 1 +Al 0.4999999993 2.4999999967 2.1464227370 0 0 1 +Al 1.4999999980 0.4999999993 2.1464219380 0 0 1 +Al 1.4999999980 1.4999999980 2.1464236300 0 0 1 +Al 1.4999999980 2.4999999967 2.1464219380 0 0 1 +Al 2.4999999967 0.4999999993 2.1464227370 0 0 1 +Al 2.4999999967 1.4999999980 2.1464219380 0 0 1 +Al 2.4999999967 2.4999999967 2.1464227370 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.117E-04 0.000E+00 + + total cpu time spent up to now is 1254.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.3 + + negative rho (up, down): 1.023E-04 0.000E+00 + + total cpu time spent up to now is 1306.8 secs + + total energy = -1421.44678040 Ry + estimated scf accuracy < 0.00108113 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.378E-04 0.000E+00 + + total cpu time spent up to now is 1326.8 secs + + total energy = -1421.44662961 Ry + estimated scf accuracy < 0.00057426 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.32E-07, avg # of iterations = 3.9 + + negative rho (up, down): 1.327E-04 0.000E+00 + + total cpu time spent up to now is 1351.0 secs + + total energy = -1421.44673891 Ry + estimated scf accuracy < 0.00009753 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.03E-08, avg # of iterations = 2.5 + + negative rho (up, down): 1.310E-04 0.000E+00 + + total cpu time spent up to now is 1371.3 secs + + total energy = -1421.44674872 Ry + estimated scf accuracy < 0.00001181 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-08, avg # of iterations = 5.6 + + negative rho (up, down): 1.308E-04 0.000E+00 + + total cpu time spent up to now is 1400.0 secs + + total energy = -1421.44675126 Ry + estimated scf accuracy < 0.00000976 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.04E-09, avg # of iterations = 1.3 + + negative rho (up, down): 1.323E-04 0.000E+00 + + total cpu time spent up to now is 1418.7 secs + + total energy = -1421.44675141 Ry + estimated scf accuracy < 0.00000946 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.76E-09, avg # of iterations = 1.3 + + negative rho (up, down): 1.483E-04 0.000E+00 + + total cpu time spent up to now is 1438.3 secs + + total energy = -1421.44675430 Ry + estimated scf accuracy < 0.00001109 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.76E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.354E-04 0.000E+00 + + total cpu time spent up to now is 1466.3 secs + + total energy = -1421.44675144 Ry + estimated scf accuracy < 0.00009389 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.76E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.272E-04 0.000E+00 + + total cpu time spent up to now is 1488.7 secs + + total energy = -1421.44675020 Ry + estimated scf accuracy < 0.00003513 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.76E-09, avg # of iterations = 3.5 + + negative rho (up, down): 1.186E-04 0.000E+00 + + total cpu time spent up to now is 1510.1 secs + + total energy = -1421.44674981 Ry + estimated scf accuracy < 0.00000946 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.76E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.230E-04 0.000E+00 + + total cpu time spent up to now is 1539.5 secs + + total energy = -1421.44675066 Ry + estimated scf accuracy < 0.00000341 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.16E-09, avg # of iterations = 3.3 + + negative rho (up, down): 1.187E-04 0.000E+00 + + total cpu time spent up to now is 1561.7 secs + + total energy = -1421.44675106 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.75E-11, avg # of iterations = 10.8 + + negative rho (up, down): 1.174E-04 0.000E+00 + + total cpu time spent up to now is 1605.6 secs + + total energy = -1421.44675111 Ry + estimated scf accuracy < 0.00000056 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.75E-11, avg # of iterations = 5.6 + + negative rho (up, down): 1.135E-04 0.000E+00 + + total cpu time spent up to now is 1632.5 secs + + total energy = -1421.44675112 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.51E-11, avg # of iterations = 5.9 + + negative rho (up, down): 1.120E-04 0.000E+00 + + total cpu time spent up to now is 1663.6 secs + + total energy = -1421.44675112 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.51E-11, avg # of iterations = 1.9 + + negative rho (up, down): 1.110E-04 0.000E+00 + + total cpu time spent up to now is 1683.9 secs + + total energy = -1421.44675113 Ry + estimated scf accuracy < 6.7E-09 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.21E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.091E-04 0.000E+00 + + total cpu time spent up to now is 1704.8 secs + + total energy = -1421.44675112 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.21E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.078E-04 0.000E+00 + + total cpu time spent up to now is 1720.0 secs + + total energy = -1421.44675113 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.21E-12, avg # of iterations = 1.0 + + negative rho (up, down): 1.073E-04 0.000E+00 + + total cpu time spent up to now is 1729.6 secs + + total energy = -1421.44675112 Ry + estimated scf accuracy < 8.5E-09 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.21E-12, avg # of iterations = 3.8 + + negative rho (up, down): 1.073E-04 0.000E+00 + + total cpu time spent up to now is 1740.9 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.5122 -9.1665 -8.7608 -8.7608 -8.2644 -8.2644 -7.4289 -7.4289 + -7.0330 -7.0321 -6.9364 -6.9364 -6.5428 -6.5427 -6.0558 -5.7134 + -5.3142 -5.3142 -5.2282 -5.2281 -4.8274 -4.8274 -4.7454 -4.2363 + -3.6177 -3.1550 -3.1550 -3.1381 -3.1381 -2.6614 -2.5464 -2.5464 + -2.1891 -2.1891 -2.0576 -2.0576 -1.9161 -1.8671 -1.8671 -1.6946 + -1.6946 -1.6264 -1.1633 -0.9410 -0.9410 -0.8763 -0.4390 -0.4390 + -0.4149 -0.4149 -0.3862 -0.2696 -0.2566 -0.2566 0.0770 0.1412 + 0.1762 0.1762 0.2211 0.2211 0.2986 0.3606 0.3606 1.0945 + 1.1387 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.4493 -9.1966 -9.1040 -8.6986 -8.2025 -7.8612 -7.7081 -7.4621 + -7.3671 -6.9712 -6.9707 -6.8750 -6.3848 -6.1399 -5.9948 -5.7418 + -5.6526 -5.5111 -5.2531 -4.7666 -4.6853 -4.2823 -4.2058 -4.1748 + -4.0507 -4.0393 -3.5577 -3.0969 -2.9577 -2.7558 -2.6021 -2.4863 + -2.4635 -2.1317 -2.1293 -2.1023 -1.9973 -1.9933 -1.8575 -1.8094 + -1.5585 -1.2991 -1.1977 -1.1916 -1.1477 -0.8843 -0.8462 -0.8079 + -0.7231 -0.7094 -0.6213 -0.1986 -0.1150 0.0815 0.0815 0.1037 + 0.2344 0.2776 0.6015 0.6442 0.7627 0.8756 0.8908 0.9220 + 1.2200 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.3235 -9.5713 -8.9793 -8.5744 -8.2330 -8.0788 -7.8318 -7.3389 + -7.2439 -7.0925 -6.8477 -6.7522 -6.5068 -6.1094 -6.0179 -5.7764 + -5.3899 -5.1312 -4.9105 -4.8919 -4.6451 -4.4020 -4.0881 -4.0521 + -3.9188 -3.6841 -3.6133 -3.5879 -3.3201 -3.2510 -2.9809 -2.8158 + -2.3663 -2.3051 -2.0180 -2.0158 -1.9653 -1.8767 -1.7405 -1.6945 + -1.6510 -1.5907 -1.5634 -1.5240 -1.3833 -1.1599 -1.0438 -1.0274 + -0.8254 -0.7723 -0.1531 -0.1467 -0.0830 0.0249 0.3492 0.3509 + 0.3897 0.4684 0.5997 0.7547 0.8962 1.0358 1.0437 1.1309 + 1.3102 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.1351 -9.8843 -8.7923 -8.5434 -8.3884 -8.1407 -7.8934 -7.6466 + -7.0592 -6.8134 -6.6627 -6.5681 -6.4189 -6.4166 -6.3233 -5.6914 + -5.0964 -4.9484 -4.7301 -4.7053 -4.4630 -4.3748 -4.2573 -4.2208 + -4.0216 -3.8684 -3.6242 -3.5602 -3.4218 -3.0209 -2.9554 -2.8084 + -2.7204 -2.5814 -2.3125 -2.2668 -2.1867 -1.9480 -1.8504 -1.6964 + -1.6340 -1.5653 -1.5236 -1.4570 -1.3672 -1.3325 -1.2993 -0.9071 + -0.6786 -0.6067 -0.3934 -0.2388 -0.2319 0.0898 0.3184 0.4125 + 0.5252 0.5564 0.7568 0.7742 0.9231 0.9649 1.3436 1.4616 + 1.6337 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.3864 -9.1342 -9.1342 -9.0416 -7.8935 -7.7993 -7.7993 -7.6464 + -7.6464 -6.9094 -6.5680 -6.4205 -6.4204 -6.3236 -6.3236 -5.6805 + -5.6805 -5.1072 -5.1072 -4.9708 -4.4625 -4.2217 -4.2217 -4.1134 + -3.9915 -3.9915 -3.6710 -3.0188 -3.0188 -2.8970 -2.8970 -2.8372 + -2.8372 -2.6971 -2.6971 -1.9735 -1.7989 -1.6952 -1.6019 -1.5568 + -1.5568 -1.4984 -1.4984 -1.1432 -1.1432 -0.7333 -0.6507 -0.6507 + -0.5836 -0.5821 -0.5637 -0.5637 -0.3118 -0.3118 0.1569 0.1569 + 0.5159 0.5413 0.5413 0.6566 0.7026 0.7026 0.7479 0.8788 + 1.0988 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.2607 -9.5087 -9.0097 -8.9169 -8.2645 -8.1709 -7.6757 -7.5232 + -7.0311 -6.9361 -6.7867 -6.7860 -6.2013 -6.0480 -5.8124 -5.7155 + -5.5581 -5.4705 -4.8319 -4.8266 -4.5067 -4.3769 -4.1007 -3.9908 + -3.8733 -3.6502 -3.6232 -3.5291 -3.3778 -3.2592 -3.1749 -3.0853 + -2.7758 -2.5800 -2.4251 -2.3937 -2.3624 -2.0530 -1.8894 -1.6820 + -1.5315 -1.3783 -1.1408 -1.0363 -1.0213 -0.9851 -0.7667 -0.6637 + -0.5333 -0.5233 -0.4493 -0.3991 -0.3671 -0.1027 0.1687 0.2221 + 0.2609 0.3840 0.7396 0.8193 0.8634 0.8992 0.9544 1.1796 + 1.5061 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.0723 -9.8216 -8.8230 -8.7300 -8.5745 -8.4813 -7.4904 -7.3387 + -7.2438 -7.0930 -6.6011 -6.3579 -6.3550 -6.0181 -5.7744 -5.6309 + -5.3748 -5.1481 -5.1308 -5.0358 -4.4332 -4.3146 -3.9194 -3.8353 + -3.8072 -3.7352 -3.6968 -3.6783 -3.5631 -3.4632 -3.1268 -3.0618 + -2.9611 -2.5944 -2.4432 -2.4052 -2.3532 -2.2530 -2.1741 -1.7810 + -1.7756 -1.5068 -1.2739 -1.1987 -1.0795 -0.9601 -0.8816 -0.6935 + -0.4024 -0.3574 -0.2787 -0.1802 -0.1232 -0.0537 0.1281 0.2498 + 0.4100 0.4707 0.5881 0.7797 0.9666 0.9700 0.9942 1.2265 + 1.4713 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.1351 -9.3838 -9.3838 -8.7923 -8.6366 -8.0469 -8.0469 -7.3054 + -6.9086 -6.9086 -6.6627 -6.1763 -6.1763 -5.9253 -5.9253 -5.5939 + -5.5939 -5.1917 -4.8675 -4.8675 -4.7121 -4.7121 -4.0000 -4.0000 + -3.8683 -3.7945 -3.5016 -3.5016 -3.4116 -3.4115 -3.1375 -3.1375 + -2.7804 -2.7804 -2.7093 -2.7093 -2.5107 -2.4119 -2.2048 -1.5649 + -1.4133 -1.4133 -0.9647 -0.8680 -0.8680 -0.8224 -0.7114 -0.7114 + -0.6495 -0.6495 -0.4622 -0.1693 -0.0061 -0.0061 0.0452 0.0452 + 0.1132 0.4472 0.8265 1.0364 1.0708 1.0708 1.2720 1.2721 + 1.3528 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -9.9468 -9.6963 -9.1966 -8.9475 -8.6055 -8.3570 -7.8611 -7.6139 + -6.7250 -6.4807 -6.4780 -6.2361 -6.2321 -5.7415 -5.5101 -5.5090 + -5.4968 -5.4118 -5.1694 -4.9147 -4.7897 -4.5329 -4.2950 -4.1945 + -4.1928 -3.6848 -3.4796 -3.4410 -3.3199 -3.2354 -3.1772 -3.0791 + -3.0010 -2.9554 -2.8416 -2.7133 -2.5741 -2.1344 -2.1288 -1.9018 + -1.4279 -1.3897 -1.3149 -1.2365 -1.1568 -1.0020 -0.6926 -0.5819 + -0.4742 -0.4593 -0.2421 -0.0631 -0.0109 0.1227 0.1353 0.2332 + 0.5868 0.6309 0.6983 0.7837 1.0421 1.2451 1.2752 1.3367 + 1.3929 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.7588 -9.5087 -9.5087 -9.2590 -8.4191 -8.1708 -8.1708 -7.9230 + -6.2935 -6.0538 -6.0538 -6.0478 -6.0478 -5.8112 -5.8112 -5.8027 + -5.3292 -5.3292 -5.0889 -5.0889 -4.7336 -4.7336 -4.4926 -4.4926 + -4.0148 -4.0148 -3.7762 -3.7762 -3.5018 -3.2584 -3.2584 -3.0156 + -2.6627 -2.6627 -2.6314 -2.4248 -2.4248 -2.3205 -1.9569 -1.9569 + -1.7211 -1.7211 -1.3827 -1.2144 -1.0804 -0.9815 -0.9815 -0.9508 + -0.7485 -0.6642 0.1119 0.1119 0.3437 0.3437 0.4220 0.6507 + 0.7051 0.7603 0.7603 0.9208 0.9266 0.9903 0.9903 1.1007 + 1.1007 + + the Fermi energy is 0.0711 ev + +! total energy = -1421.44675112 Ry + + total all-electron energy = -17482.586888 Ry + estimated scf accuracy < 1.0E-09 Ry + smearing contrib. (-TS) = -0.00130667 Ry + internal energy E=F+TS = -1421.44544446 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1548.06448844 Ry + hartree contribution = 800.19137936 Ry + xc contribution = -91.16602838 Ry + ewald contribution = 666.01736761 Ry + one-center paw contrib. = -1248.42367461 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 1.073E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00533328 + atom 2 type 1 force = 0.00000000 0.00000062 -0.00533320 + atom 3 type 1 force = 0.00000000 -0.00000062 -0.00533320 + atom 4 type 1 force = 0.00000062 0.00000000 -0.00533320 + atom 5 type 1 force = -0.00000027 -0.00000027 -0.00533322 + atom 6 type 1 force = -0.00000027 0.00000027 -0.00533322 + atom 7 type 1 force = -0.00000062 0.00000000 -0.00533320 + atom 8 type 1 force = 0.00000027 -0.00000027 -0.00533322 + atom 9 type 1 force = 0.00000027 0.00000027 -0.00533322 + atom 10 type 1 force = 0.00000027 0.00000027 0.00373602 + atom 11 type 1 force = -0.00000094 0.00000000 0.00373610 + atom 12 type 1 force = 0.00000027 -0.00000027 0.00373602 + atom 13 type 1 force = 0.00000000 -0.00000094 0.00373610 + atom 14 type 1 force = 0.00000000 0.00000000 0.00373527 + atom 15 type 1 force = 0.00000000 0.00000094 0.00373610 + atom 16 type 1 force = -0.00000027 0.00000027 0.00373602 + atom 17 type 1 force = 0.00000094 0.00000000 0.00373610 + atom 18 type 1 force = -0.00000027 -0.00000027 0.00373602 + atom 19 type 1 force = 0.00000000 0.00000000 0.00019514 + atom 20 type 1 force = 0.00000000 0.00000077 0.00019559 + atom 21 type 1 force = 0.00000000 -0.00000077 0.00019559 + atom 22 type 1 force = 0.00000077 0.00000000 0.00019559 + atom 23 type 1 force = -0.00000039 -0.00000039 0.00019648 + atom 24 type 1 force = -0.00000039 0.00000039 0.00019648 + atom 25 type 1 force = -0.00000077 0.00000000 0.00019559 + atom 26 type 1 force = 0.00000039 -0.00000039 0.00019648 + atom 27 type 1 force = 0.00000039 0.00000039 0.00019648 + atom 28 type 1 force = 0.00000053 0.00000053 0.00140138 + atom 29 type 1 force = -0.00000050 0.00000000 0.00140135 + atom 30 type 1 force = 0.00000053 -0.00000053 0.00140138 + atom 31 type 1 force = 0.00000000 -0.00000050 0.00140135 + atom 32 type 1 force = 0.00000000 0.00000000 0.00140091 + atom 33 type 1 force = 0.00000000 0.00000050 0.00140135 + atom 34 type 1 force = -0.00000053 0.00000053 0.00140138 + atom 35 type 1 force = 0.00000050 0.00000000 0.00140135 + atom 36 type 1 force = -0.00000053 -0.00000053 0.00140138 + + Total force = 0.004245 Total SCF correction = 0.000040 + Energy error = 9.2E-04 + Gradient error = 1.4E-03 + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1421.4458263309 Ry + energy new = -1421.4467511240 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0526908813 bohr + new conv_thr = 0.0000000014 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999977 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999954 0.0000000000 0 0 0 +Al 0.9999999977 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999977 0.9999999977 0.0000000000 0 0 0 +Al 0.9999999977 1.9999999954 0.0000000000 0 0 0 +Al 1.9999999954 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999954 0.9999999977 0.0000000000 0 0 0 +Al 1.9999999954 1.9999999954 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067674 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067674 0 0 0 +Al 0.4999999988 2.4999999942 0.7071067674 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067674 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067674 0 0 0 +Al 1.4999999965 2.4999999942 0.7071067674 0 0 0 +Al 2.4999999942 0.4999999988 0.7071067674 0 0 0 +Al 2.4999999942 1.4999999965 0.7071067674 0 0 0 +Al 2.4999999942 2.4999999942 0.7071067674 0 0 0 +Al 0.0000000000 0.0000000000 1.4305104884 0 0 1 +Al 0.0000000000 0.9999999977 1.4305067884 0 0 1 +Al 0.0000000000 1.9999999954 1.4305067884 0 0 1 +Al 0.9999999977 0.0000000000 1.4305067884 0 0 1 +Al 0.9999999977 0.9999999977 1.4305056572 0 0 1 +Al 0.9999999977 1.9999999954 1.4305056572 0 0 1 +Al 1.9999999954 0.0000000000 1.4305067884 0 0 1 +Al 1.9999999954 0.9999999977 1.4305056572 0 0 1 +Al 1.9999999954 1.9999999954 1.4305056572 0 0 1 +Al 0.4999999988 0.4999999988 2.1561901202 0 0 1 +Al 0.4999999988 1.4999999965 2.1561889617 0 0 1 +Al 0.4999999988 2.4999999942 2.1561901202 0 0 1 +Al 1.4999999965 0.4999999988 2.1561889617 0 0 1 +Al 1.4999999965 1.4999999965 2.1561913080 0 0 1 +Al 1.4999999965 2.4999999942 2.1561889617 0 0 1 +Al 2.4999999942 0.4999999988 2.1561901202 0 0 1 +Al 2.4999999942 1.4999999965 2.1561889617 0 0 1 +Al 2.4999999942 2.4999999942 2.1561901202 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.085E-04 0.000E+00 + + total cpu time spent up to now is 1747.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 9.868E-05 0.000E+00 + + total cpu time spent up to now is 1772.6 secs + + total energy = -1421.44715666 Ry + estimated scf accuracy < 0.00137877 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.332E-04 0.000E+00 + + total cpu time spent up to now is 1782.4 secs + + total energy = -1421.44698001 Ry + estimated scf accuracy < 0.00069820 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.46E-07, avg # of iterations = 4.0 + + negative rho (up, down): 1.287E-04 0.000E+00 + + total cpu time spent up to now is 1795.8 secs + + total energy = -1421.44710967 Ry + estimated scf accuracy < 0.00009828 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.10E-08, avg # of iterations = 2.5 + + negative rho (up, down): 1.269E-04 0.000E+00 + + total cpu time spent up to now is 1807.1 secs + + total energy = -1421.44711976 Ry + estimated scf accuracy < 0.00001419 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-08, avg # of iterations = 5.4 + + negative rho (up, down): 1.268E-04 0.000E+00 + + total cpu time spent up to now is 1822.1 secs + + total energy = -1421.44712236 Ry + estimated scf accuracy < 0.00001192 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.256E-04 0.000E+00 + + total cpu time spent up to now is 1831.9 secs + + total energy = -1421.44712244 Ry + estimated scf accuracy < 0.00001174 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.724E-04 0.000E+00 + + total cpu time spent up to now is 1841.6 secs + + total energy = -1421.44712820 Ry + estimated scf accuracy < 0.00001128 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 5.0 + + negative rho (up, down): 2.391E-04 0.000E+00 + + total cpu time spent up to now is 1857.6 secs + + total energy = -1421.44718158 Ry + estimated scf accuracy < 0.00012343 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 7.6 + + negative rho (up, down): 1.325E-04 0.000E+00 + + total cpu time spent up to now is 1877.1 secs + + total energy = -1421.44712687 Ry + estimated scf accuracy < 0.00079273 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 5.9 + + negative rho (up, down): 1.094E-04 0.000E+00 + + total cpu time spent up to now is 1894.4 secs + + total energy = -1421.44711452 Ry + estimated scf accuracy < 0.00028334 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 5.7 + + negative rho (up, down): 9.986E-05 0.000E+00 + + total cpu time spent up to now is 1911.1 secs + + total energy = -1421.44711426 Ry + estimated scf accuracy < 0.00004485 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 6.3 + + negative rho (up, down): 1.058E-04 0.000E+00 + + total cpu time spent up to now is 1931.6 secs + + total energy = -1421.44712202 Ry + estimated scf accuracy < 0.00003498 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 1.9 + + negative rho (up, down): 1.083E-04 0.000E+00 + + total cpu time spent up to now is 1943.3 secs + + total energy = -1421.44712204 Ry + estimated scf accuracy < 0.00001142 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.121E-04 0.000E+00 + + total cpu time spent up to now is 1954.0 secs + + total energy = -1421.44712157 Ry + estimated scf accuracy < 0.00000622 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.76E-09, avg # of iterations = 2.3 + + negative rho (up, down): 1.131E-04 0.000E+00 + + total cpu time spent up to now is 1965.5 secs + + total energy = -1421.44712174 Ry + estimated scf accuracy < 0.00000168 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-09, avg # of iterations = 5.1 + + negative rho (up, down): 1.116E-04 0.000E+00 + + total cpu time spent up to now is 1980.1 secs + + total energy = -1421.44712206 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.89E-11, avg # of iterations = 7.0 + + negative rho (up, down): 1.105E-04 0.000E+00 + + total cpu time spent up to now is 1998.7 secs + + total energy = -1421.44712210 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.89E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.076E-04 0.000E+00 + + total cpu time spent up to now is 2010.1 secs + + total energy = -1421.44712211 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.89E-11, avg # of iterations = 1.9 + + negative rho (up, down): 1.058E-04 0.000E+00 + + total cpu time spent up to now is 2021.0 secs + + total energy = -1421.44712211 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.89E-11, avg # of iterations = 1.1 + + negative rho (up, down): 1.069E-04 0.000E+00 + + total cpu time spent up to now is 2031.3 secs + + total energy = -1421.44712209 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.89E-11, avg # of iterations = 1.0 + + negative rho (up, down): 1.069E-04 0.000E+00 + + total cpu time spent up to now is 2041.2 secs + + total energy = -1421.44712209 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.89E-11, avg # of iterations = 1.0 + + negative rho (up, down): 1.044E-04 0.000E+00 + + total cpu time spent up to now is 2051.1 secs + + total energy = -1421.44712208 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.89E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.041E-04 0.000E+00 + + total cpu time spent up to now is 2062.2 secs + + total energy = -1421.44712209 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-11, avg # of iterations = 5.1 + + negative rho (up, down): 1.042E-04 0.000E+00 + + total cpu time spent up to now is 2076.2 secs + + total energy = -1421.44712209 Ry + estimated scf accuracy < 1.7E-09 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.62E-12, avg # of iterations = 6.5 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 2092.9 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.4764 -9.1508 -8.7250 -8.7250 -8.2285 -8.2285 -7.4129 -7.4129 + -7.0254 -6.9961 -6.9204 -6.9204 -6.5067 -6.5067 -6.0197 -5.6972 + -5.3063 -5.3063 -5.2118 -5.2118 -4.8194 -4.8194 -4.7290 -4.2509 + -3.6093 -3.1295 -3.1295 -3.1183 -3.1183 -2.6527 -2.5574 -2.5574 + -2.1557 -2.1557 -2.0718 -2.0718 -1.9300 -1.8504 -1.8504 -1.6572 + -1.6572 -1.5889 -1.1257 -0.9250 -0.9250 -0.8875 -0.4261 -0.4261 + -0.4202 -0.4202 -0.3686 -0.2692 -0.2692 -0.2365 0.0946 0.1299 + 0.1632 0.1632 0.2290 0.2290 0.3314 0.3923 0.3923 1.1102 + 1.1468 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.4135 -9.1608 -9.0883 -8.6628 -8.1666 -7.8453 -7.6722 -7.4261 + -7.3512 -6.9636 -6.9347 -6.8589 -6.3687 -6.1238 -5.9587 -5.7339 + -5.6364 -5.4748 -5.2452 -4.7585 -4.6688 -4.2742 -4.1895 -4.1893 + -4.0310 -4.0144 -3.5492 -3.0601 -2.9716 -2.7392 -2.5933 -2.4971 + -2.4266 -2.1202 -2.0984 -2.0653 -2.0114 -1.9561 -1.8714 -1.7927 + -1.5700 -1.3056 -1.1746 -1.1614 -1.1169 -0.8683 -0.8290 -0.8209 + -0.7216 -0.7060 -0.6155 -0.2112 -0.0783 0.0736 0.0987 0.1193 + 0.2215 0.2856 0.5885 0.6319 0.7955 0.8979 0.9093 0.9119 + 1.2554 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.2878 -9.5355 -8.9635 -8.5386 -8.2171 -8.0429 -7.7959 -7.3030 + -7.2279 -7.0565 -6.8401 -6.7361 -6.4907 -6.1017 -6.0017 -5.7599 + -5.3536 -5.1232 -4.8742 -4.8561 -4.6370 -4.3938 -4.0712 -4.0667 + -3.9105 -3.6770 -3.5963 -3.5703 -3.3344 -3.2147 -2.9441 -2.7793 + -2.3769 -2.2681 -2.0044 -1.9849 -1.9510 -1.8908 -1.7544 -1.6778 + -1.6600 -1.5825 -1.5475 -1.5138 -1.3509 -1.1736 -1.0571 -1.0105 + -0.8395 -0.7562 -0.1300 -0.1163 -0.0955 0.0341 0.3381 0.3820 + 0.3978 0.4826 0.5874 0.7459 0.8842 1.0307 1.0454 1.1475 + 1.3414 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.0993 -9.8485 -8.7765 -8.5277 -8.3525 -8.1048 -7.8575 -7.6107 + -7.0432 -6.7974 -6.6551 -6.5521 -6.4089 -6.3828 -6.3072 -5.6549 + -5.0806 -4.9404 -4.6972 -4.6936 -4.4548 -4.3587 -4.2208 -4.2125 + -3.9849 -3.8829 -3.6386 -3.5233 -3.4055 -3.0122 -2.9390 -2.7715 + -2.7038 -2.5445 -2.3034 -2.2499 -2.1970 -1.9578 -1.8174 -1.7105 + -1.6013 -1.5791 -1.5069 -1.4710 -1.3581 -1.3461 -1.2824 -0.8978 + -0.6691 -0.5905 -0.3770 -0.2535 -0.2221 0.0773 0.3060 0.3986 + 0.5125 0.5646 0.7442 0.7826 0.9594 1.0023 1.3336 1.4702 + 1.6719 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.3506 -9.0984 -9.0984 -9.0259 -7.8576 -7.7835 -7.7835 -7.6105 + -7.6105 -6.9018 -6.5519 -6.3844 -6.3844 -6.3075 -6.3075 -5.6726 + -5.6726 -5.0908 -5.0908 -4.9345 -4.4543 -4.2136 -4.2136 -4.1280 + -3.9551 -3.9551 -3.6542 -3.0102 -3.0102 -2.9108 -2.9108 -2.8005 + -2.8005 -2.6805 -2.6805 -1.9361 -1.8128 -1.7084 -1.5927 -1.5401 + -1.5401 -1.5099 -1.5099 -1.1068 -1.1068 -0.7157 -0.6629 -0.6628 + -0.5580 -0.5580 -0.5460 -0.5458 -0.3227 -0.3227 0.1725 0.1725 + 0.5039 0.5483 0.5483 0.6743 0.6903 0.6903 0.7641 0.9136 + 1.0856 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.2249 -9.4729 -8.9739 -8.9011 -8.2287 -8.1551 -7.6598 -7.4873 + -6.9951 -6.9201 -6.7784 -6.7507 -6.1851 -6.0402 -5.7762 -5.6991 + -5.5502 -5.4542 -4.8185 -4.7960 -4.4899 -4.3404 -4.0925 -4.0053 + -3.8369 -3.6160 -3.6141 -3.5115 -3.3694 -3.2734 -3.1383 -3.0682 + -2.7896 -2.5634 -2.4154 -2.3568 -2.3467 -2.0664 -1.8727 -1.6958 + -1.5232 -1.3899 -1.1231 -1.0123 -0.9999 -0.9984 -0.7807 -0.6750 + -0.5455 -0.4862 -0.4435 -0.3626 -0.3583 -0.0659 0.1568 0.2286 + 0.2766 0.3709 0.7562 0.8070 0.8741 0.9177 0.9425 1.1962 + 1.5416 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.0366 -9.7858 -8.7872 -8.7142 -8.5387 -8.4655 -7.4745 -7.3027 + -7.2278 -7.0570 -6.5934 -6.3473 -6.3218 -6.0019 -5.7581 -5.5944 + -5.3669 -5.1228 -5.1118 -5.0200 -4.3965 -4.2985 -3.9112 -3.8217 + -3.8191 -3.6986 -3.6699 -3.6603 -3.5774 -3.4266 -3.1103 -3.0248 + -2.9524 -2.6081 -2.4264 -2.3886 -2.3668 -2.2440 -2.1575 -1.7667 + -1.7639 -1.5205 -1.2875 -1.2103 -1.0701 -0.9716 -0.8451 -0.6569 + -0.3926 -0.3695 -0.2727 -0.1949 -0.1352 -0.0476 0.1634 0.2616 + 0.4258 0.4568 0.6041 0.8176 0.9562 0.9820 1.0031 1.2145 + 1.4860 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.0993 -9.3480 -9.3480 -8.7765 -8.6008 -8.0310 -8.0310 -7.2894 + -6.8726 -6.8726 -6.6550 -6.1401 -6.1401 -5.9175 -5.9175 -5.5774 + -5.5774 -5.1837 -4.8508 -4.8508 -4.6762 -4.6762 -3.9640 -3.9640 + -3.8828 -3.7579 -3.4943 -3.4943 -3.3941 -3.3941 -3.1517 -3.1517 + -2.7717 -2.7717 -2.6928 -2.6928 -2.4935 -2.4257 -2.1674 -1.5787 + -1.4050 -1.4050 -0.9471 -0.8813 -0.8813 -0.7867 -0.7028 -0.7028 + -0.6635 -0.6635 -0.4518 -0.1822 0.0308 0.0308 0.0316 0.0316 + 0.1509 0.4707 0.8546 1.0480 1.0589 1.0589 1.2888 1.2888 + 1.3705 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -9.9111 -9.6605 -9.1608 -8.9116 -8.5898 -8.3412 -7.8452 -7.5979 + -6.6890 -6.4703 -6.4447 -6.2243 -6.2000 -5.7336 -5.4889 -5.4736 + -5.4727 -5.3952 -5.1528 -4.8989 -4.7531 -4.4970 -4.2591 -4.1784 + -4.1768 -3.6993 -3.4632 -3.4554 -3.3123 -3.2181 -3.1404 -3.0711 + -2.9840 -2.9695 -2.8329 -2.7273 -2.5369 -2.1253 -2.1200 -1.8845 + -1.4187 -1.4033 -1.2974 -1.2281 -1.1703 -0.9935 -0.7058 -0.5458 + -0.4881 -0.4723 -0.2559 -0.0777 0.0258 0.1471 0.1598 0.2706 + 0.5729 0.6166 0.7095 0.7975 1.0789 1.2332 1.2615 1.3527 + 1.4098 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.7231 -9.4729 -9.4729 -9.2232 -8.4033 -8.1550 -8.1550 -7.9072 + -6.2858 -6.0400 -6.0400 -6.0176 -6.0176 -5.7948 -5.7750 -5.7749 + -5.2927 -5.2927 -5.0523 -5.0523 -4.7177 -4.7177 -4.4767 -4.4767 + -3.9987 -3.9987 -3.7599 -3.7599 -3.5161 -3.2726 -3.2726 -3.0297 + -2.6539 -2.6539 -2.5943 -2.4160 -2.4160 -2.2832 -1.9478 -1.9478 + -1.7119 -1.7119 -1.3642 -1.2280 -1.0628 -0.9950 -0.9950 -0.9158 + -0.7618 -0.6260 0.0973 0.0973 0.3292 0.3292 0.4371 0.6604 + 0.7212 0.7465 0.7465 0.9324 0.9644 0.9765 0.9765 1.1381 + 1.1381 + + the Fermi energy is 0.0774 ev + +! total energy = -1421.44712209 Ry + + total all-electron energy = -17482.587259 Ry + estimated scf accuracy < 7.6E-10 Ry + smearing contrib. (-TS) = -0.00134016 Ry + internal energy E=F+TS = -1421.44578193 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1540.03386403 Ry + hartree contribution = 796.19170858 Ry + xc contribution = -91.10362179 Ry + ewald contribution = 661.91442366 Ry + one-center paw contrib. = -1248.41442834 Ry + + convergence has been achieved in 25 iterations + + negative rho (up, down): 1.037E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00519711 + atom 2 type 1 force = 0.00000000 0.00000057 -0.00519704 + atom 3 type 1 force = 0.00000000 -0.00000057 -0.00519704 + atom 4 type 1 force = 0.00000057 0.00000000 -0.00519704 + atom 5 type 1 force = -0.00000028 -0.00000028 -0.00519711 + atom 6 type 1 force = -0.00000028 0.00000028 -0.00519711 + atom 7 type 1 force = -0.00000057 0.00000000 -0.00519704 + atom 8 type 1 force = 0.00000028 -0.00000028 -0.00519711 + atom 9 type 1 force = 0.00000028 0.00000028 -0.00519711 + atom 10 type 1 force = 0.00000020 0.00000020 0.00511408 + atom 11 type 1 force = -0.00000098 0.00000000 0.00511412 + atom 12 type 1 force = 0.00000020 -0.00000020 0.00511408 + atom 13 type 1 force = 0.00000000 -0.00000098 0.00511412 + atom 14 type 1 force = 0.00000000 0.00000000 0.00511331 + atom 15 type 1 force = 0.00000000 0.00000098 0.00511412 + atom 16 type 1 force = -0.00000020 0.00000020 0.00511408 + atom 17 type 1 force = 0.00000098 0.00000000 0.00511412 + atom 18 type 1 force = -0.00000020 -0.00000020 0.00511408 + atom 19 type 1 force = 0.00000000 0.00000000 0.00003806 + atom 20 type 1 force = 0.00000000 0.00000074 0.00003883 + atom 21 type 1 force = 0.00000000 -0.00000074 0.00003883 + atom 22 type 1 force = 0.00000074 0.00000000 0.00003883 + atom 23 type 1 force = -0.00000037 -0.00000037 0.00003984 + atom 24 type 1 force = -0.00000037 0.00000037 0.00003984 + atom 25 type 1 force = -0.00000074 0.00000000 0.00003883 + atom 26 type 1 force = 0.00000037 -0.00000037 0.00003984 + atom 27 type 1 force = 0.00000037 0.00000037 0.00003984 + atom 28 type 1 force = 0.00000056 0.00000056 0.00004398 + atom 29 type 1 force = -0.00000049 0.00000000 0.00004391 + atom 30 type 1 force = 0.00000056 -0.00000056 0.00004398 + atom 31 type 1 force = 0.00000000 -0.00000049 0.00004391 + atom 32 type 1 force = 0.00000000 0.00000000 0.00004327 + atom 33 type 1 force = 0.00000000 0.00000049 0.00004391 + atom 34 type 1 force = -0.00000056 0.00000056 0.00004398 + atom 35 type 1 force = 0.00000049 0.00000000 0.00004391 + atom 36 type 1 force = -0.00000056 -0.00000056 0.00004398 + + Total force = 0.000176 Total SCF correction = 0.000041 + SCF correction compared to forces is large: reduce conv_thr to get better values + Energy error = 3.7E-04 + Gradient error = 4.4E-05 + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1421.4467511240 Ry + energy new = -1421.4471220885 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0023525867 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.035E-04 0.000E+00 + + total cpu time spent up to now is 2099.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.49E-09, avg # of iterations = 5.4 + + negative rho (up, down): 1.028E-04 0.000E+00 + + total cpu time spent up to now is 2127.9 secs + + total energy = -1421.44712283 Ry + estimated scf accuracy < 0.00000215 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.99E-09, avg # of iterations = 1.4 + + negative rho (up, down): 1.033E-04 0.000E+00 + + total cpu time spent up to now is 2138.0 secs + + total energy = -1421.44712256 Ry + estimated scf accuracy < 0.00000111 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-09, avg # of iterations = 4.2 + + negative rho (up, down): 1.036E-04 0.000E+00 + + total cpu time spent up to now is 2151.0 secs + + total energy = -1421.44712277 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.10E-11, avg # of iterations = 5.5 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 2165.0 secs + + total energy = -1421.44712280 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-11, avg # of iterations = 5.3 + + negative rho (up, down): 1.034E-04 0.000E+00 + + total cpu time spent up to now is 2179.3 secs + + total energy = -1421.44712279 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-11, avg # of iterations = 2.6 + + negative rho (up, down): 1.032E-04 0.000E+00 + + total cpu time spent up to now is 2190.7 secs + + total energy = -1421.44712280 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-11, avg # of iterations = 2.1 + + negative rho (up, down): 1.031E-04 0.000E+00 + + total cpu time spent up to now is 2201.0 secs + + total energy = -1421.44712280 Ry + estimated scf accuracy < 5.2E-09 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.80E-12, avg # of iterations = 5.0 + + negative rho (up, down): 1.035E-04 0.000E+00 + + total cpu time spent up to now is 2213.3 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 17121 PWs) bands (ev): + + -10.4748 -9.1501 -8.7234 -8.7234 -8.2269 -8.2269 -7.4123 -7.4123 + -7.0250 -6.9945 -6.9198 -6.9198 -6.5051 -6.5051 -6.0180 -5.6966 + -5.3059 -5.3059 -5.2112 -5.2112 -4.8190 -4.8190 -4.7284 -4.2516 + -3.6089 -3.1291 -3.1291 -3.1166 -3.1166 -2.6523 -2.5579 -2.5579 + -2.1542 -2.1542 -2.0724 -2.0724 -1.9307 -1.8497 -1.8497 -1.6556 + -1.6556 -1.5872 -1.1240 -0.9243 -0.9243 -0.8880 -0.4263 -0.4263 + -0.4197 -0.4197 -0.3679 -0.2698 -0.2698 -0.2350 0.0953 0.1294 + 0.1626 0.1626 0.2294 0.2294 0.3328 0.3937 0.3937 1.1108 + 1.1472 + + k = 0.0208 0.0625 0.0000 ( 17086 PWs) bands (ev): + + -10.4119 -9.1592 -9.0877 -8.6612 -8.1650 -7.8447 -7.6705 -7.4245 + -7.3506 -6.9632 -6.9331 -6.8583 -6.3681 -6.1232 -5.9570 -5.7336 + -5.6358 -5.4732 -5.2448 -4.7582 -4.6681 -4.2738 -4.1901 -4.1886 + -4.0306 -4.0128 -3.5488 -3.0584 -2.9722 -2.7386 -2.5929 -2.4977 + -2.4250 -2.1198 -2.0969 -2.0636 -2.0121 -1.9545 -1.8721 -1.7920 + -1.5706 -1.3060 -1.1740 -1.1597 -1.1155 -0.8676 -0.8283 -0.8215 + -0.7222 -0.7054 -0.6153 -0.2117 -0.0766 0.0732 0.0994 0.1199 + 0.2209 0.2860 0.5879 0.6313 0.7970 0.8982 0.9095 0.9128 + 1.2570 + + k = 0.0208 0.1042 0.0000 ( 17104 PWs) bands (ev): + + -10.2862 -9.5339 -8.9629 -8.5370 -8.2165 -8.0413 -7.7943 -7.3014 + -7.2273 -7.0549 -6.8397 -6.7355 -6.4900 -6.1013 -6.0011 -5.7593 + -5.3520 -5.1228 -4.8725 -4.8545 -4.6366 -4.3934 -4.0705 -4.0674 + -3.9101 -3.6767 -3.5957 -3.5696 -3.3350 -3.2131 -2.9425 -2.7777 + -2.3774 -2.2664 -2.0039 -1.9834 -1.9504 -1.8915 -1.7550 -1.6771 + -1.6605 -1.5821 -1.5469 -1.5133 -1.3495 -1.1742 -1.0577 -1.0098 + -0.8401 -0.7555 -0.1293 -0.1147 -0.0961 0.0346 0.3375 0.3834 + 0.3982 0.4834 0.5869 0.7455 0.8837 1.0301 1.0458 1.1482 + 1.3427 + + k = 0.0208 0.1458 0.0000 ( 17039 PWs) bands (ev): + + -10.0977 -9.8469 -8.7759 -8.5270 -8.3509 -8.1032 -7.8559 -7.6091 + -7.0426 -6.7967 -6.6547 -6.5514 -6.4085 -6.3812 -6.3065 -5.6533 + -5.0800 -4.9400 -4.6968 -4.6920 -4.4544 -4.3581 -4.2191 -4.2121 + -3.9832 -3.8836 -3.6393 -3.5216 -3.4049 -3.0118 -2.9383 -2.7699 + -2.7031 -2.5428 -2.3030 -2.2493 -2.1975 -1.9583 -1.8159 -1.7111 + -1.5998 -1.5797 -1.5062 -1.4716 -1.3577 -1.3467 -1.2818 -0.8973 + -0.6686 -0.5899 -0.3764 -0.2542 -0.2216 0.0767 0.3055 0.3980 + 0.5119 0.5650 0.7437 0.7830 0.9611 1.0039 1.3331 1.4706 + 1.6736 + + k = 0.0625 0.0625 0.0000 ( 17074 PWs) bands (ev): + + -10.3490 -9.0968 -9.0968 -9.0253 -7.8560 -7.7828 -7.7828 -7.6089 + -7.6089 -6.9014 -6.5513 -6.3827 -6.3827 -6.3068 -6.3068 -5.6723 + -5.6723 -5.0902 -5.0902 -4.9328 -4.4539 -4.2132 -4.2132 -4.1287 + -3.9535 -3.9535 -3.6536 -3.0098 -3.0098 -2.9114 -2.9114 -2.7988 + -2.7988 -2.6799 -2.6799 -1.9344 -1.8135 -1.7090 -1.5922 -1.5394 + -1.5394 -1.5105 -1.5105 -1.1052 -1.1052 -0.7150 -0.6634 -0.6634 + -0.5577 -0.5577 -0.5443 -0.5441 -0.3232 -0.3232 0.1731 0.1731 + 0.5034 0.5486 0.5486 0.6750 0.6897 0.6897 0.7647 0.9151 + 1.0850 + + k = 0.0625 0.1042 0.0000 ( 17072 PWs) bands (ev): + + -10.2233 -9.4713 -8.9722 -8.9005 -8.2271 -8.1544 -7.6592 -7.4857 + -6.9935 -6.9195 -6.7780 -6.7491 -6.1845 -6.0398 -5.7745 -5.6984 + -5.5499 -5.4536 -4.8181 -4.7944 -4.4893 -4.3388 -4.0921 -4.0060 + -3.8352 -3.6157 -3.6124 -3.5108 -3.3690 -3.2740 -3.1367 -3.0675 + -2.7902 -2.5627 -2.4150 -2.3551 -2.3461 -2.0671 -1.8720 -1.6964 + -1.5228 -1.3904 -1.1224 -1.0118 -0.9990 -0.9982 -0.7814 -0.6755 + -0.5460 -0.4845 -0.4432 -0.3610 -0.3578 -0.0642 0.1562 0.2289 + 0.2772 0.3703 0.7569 0.8065 0.8746 0.9184 0.9419 1.1969 + 1.5432 + + k = 0.0625 0.1458 0.0000 ( 17067 PWs) bands (ev): + + -10.0350 -9.7842 -8.7856 -8.7136 -8.5370 -8.4649 -7.4739 -7.3011 + -7.2272 -7.0554 -6.5931 -6.3469 -6.3202 -6.0013 -5.7575 -5.5928 + -5.3665 -5.1224 -5.1101 -5.0194 -4.3948 -4.2979 -3.9108 -3.8223 + -3.8185 -3.6969 -3.6695 -3.6587 -3.5781 -3.4250 -3.1096 -3.0231 + -2.9520 -2.6087 -2.4258 -2.3879 -2.3674 -2.2436 -2.1568 -1.7662 + -1.7632 -1.5211 -1.2881 -1.2108 -1.0697 -0.9721 -0.8434 -0.6552 + -0.3922 -0.3700 -0.2725 -0.1955 -0.1357 -0.0473 0.1650 0.2622 + 0.4264 0.4561 0.6048 0.8193 0.9556 0.9814 1.0048 1.2139 + 1.4866 + + k = 0.1042 0.1042 0.0000 ( 17034 PWs) bands (ev): + + -10.0977 -9.3464 -9.3464 -8.7759 -8.5992 -8.0304 -8.0304 -7.2888 + -6.8709 -6.8709 -6.6547 -6.1385 -6.1385 -5.9171 -5.9171 -5.5767 + -5.5767 -5.1833 -4.8502 -4.8502 -4.6746 -4.6746 -3.9623 -3.9623 + -3.8834 -3.7562 -3.4939 -3.4939 -3.3934 -3.3934 -3.1523 -3.1523 + -2.7713 -2.7713 -2.6922 -2.6922 -2.4928 -2.4264 -2.1657 -1.5793 + -1.4046 -1.4046 -0.9464 -0.8819 -0.8819 -0.7851 -0.7024 -0.7024 + -0.6641 -0.6641 -0.4513 -0.1827 0.0309 0.0309 0.0325 0.0325 + 0.1526 0.4717 0.8558 1.0485 1.0583 1.0583 1.2895 1.2895 + 1.3712 + + k = 0.1042 0.1458 0.0000 ( 17050 PWs) bands (ev): + + -9.9095 -9.6589 -9.1592 -8.9100 -8.5891 -8.3406 -7.8446 -7.5973 + -6.6873 -6.4699 -6.4430 -6.2240 -6.1983 -5.7332 -5.4885 -5.4719 + -5.4711 -5.3946 -5.1522 -4.8983 -4.7514 -4.4954 -4.2575 -4.1778 + -4.1762 -3.6999 -3.4626 -3.4560 -3.3120 -3.2174 -3.1387 -3.0707 + -2.9833 -2.9701 -2.8324 -2.7279 -2.5352 -2.1249 -2.1195 -1.8838 + -1.4182 -1.4040 -1.2967 -1.2277 -1.1710 -0.9931 -0.7064 -0.5442 + -0.4888 -0.4729 -0.2566 -0.0784 0.0275 0.1477 0.1614 0.2723 + 0.5723 0.6159 0.7101 0.7980 1.0806 1.2327 1.2609 1.3533 + 1.4105 + + k = 0.1458 0.1458 0.0000 ( 17054 PWs) bands (ev): + + -9.7215 -9.4713 -9.4713 -9.2216 -8.4027 -8.1543 -8.1543 -7.9065 + -6.2854 -6.0397 -6.0397 -6.0160 -6.0160 -5.7945 -5.7733 -5.7733 + -5.2911 -5.2911 -5.0507 -5.0506 -4.7170 -4.7170 -4.4760 -4.4760 + -3.9980 -3.9980 -3.7593 -3.7593 -3.5168 -3.2733 -3.2733 -3.0303 + -2.6535 -2.6535 -2.5927 -2.4156 -2.4156 -2.2815 -1.9473 -1.9473 + -1.7115 -1.7115 -1.3635 -1.2286 -1.0621 -0.9956 -0.9956 -0.9142 + -0.7624 -0.6243 0.0966 0.0966 0.3286 0.3286 0.4377 0.6609 + 0.7219 0.7458 0.7458 0.9330 0.9661 0.9759 0.9759 1.1398 + 1.1398 + + the Fermi energy is 0.0777 ev + +! total energy = -1421.44712280 Ry + + total all-electron energy = -17482.587260 Ry + estimated scf accuracy < 7.2E-10 Ry + smearing contrib. (-TS) = -0.00134218 Ry + internal energy E=F+TS = -1421.44578062 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.67161674 Ry + hartree contribution = 796.01179426 Ry + xc contribution = -91.10086150 Ry + ewald contribution = 661.72892461 Ry + one-center paw contrib. = -1248.41402124 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 1.035E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00518985 + atom 2 type 1 force = 0.00000000 0.00000057 -0.00518977 + atom 3 type 1 force = 0.00000000 -0.00000057 -0.00518977 + atom 4 type 1 force = 0.00000057 0.00000000 -0.00518977 + atom 5 type 1 force = -0.00000028 -0.00000028 -0.00518985 + atom 6 type 1 force = -0.00000028 0.00000028 -0.00518985 + atom 7 type 1 force = -0.00000057 0.00000000 -0.00518977 + atom 8 type 1 force = 0.00000028 -0.00000028 -0.00518985 + atom 9 type 1 force = 0.00000028 0.00000028 -0.00518985 + atom 10 type 1 force = 0.00000021 0.00000021 0.00518093 + atom 11 type 1 force = -0.00000096 0.00000000 0.00518099 + atom 12 type 1 force = 0.00000021 -0.00000021 0.00518093 + atom 13 type 1 force = 0.00000000 -0.00000096 0.00518099 + atom 14 type 1 force = 0.00000000 0.00000000 0.00518024 + atom 15 type 1 force = 0.00000000 0.00000096 0.00518099 + atom 16 type 1 force = -0.00000021 0.00000021 0.00518093 + atom 17 type 1 force = 0.00000096 0.00000000 0.00518099 + atom 18 type 1 force = -0.00000021 -0.00000021 0.00518093 + atom 19 type 1 force = 0.00000000 0.00000000 0.00001996 + atom 20 type 1 force = 0.00000000 0.00000072 0.00002066 + atom 21 type 1 force = 0.00000000 -0.00000072 0.00002066 + atom 22 type 1 force = 0.00000072 0.00000000 0.00002066 + atom 23 type 1 force = -0.00000038 -0.00000038 0.00002156 + atom 24 type 1 force = -0.00000038 0.00000038 0.00002156 + atom 25 type 1 force = -0.00000072 0.00000000 0.00002066 + atom 26 type 1 force = 0.00000038 -0.00000038 0.00002156 + atom 27 type 1 force = 0.00000038 0.00000038 0.00002156 + atom 28 type 1 force = 0.00000052 0.00000052 -0.00001198 + atom 29 type 1 force = -0.00000049 0.00000000 -0.00001199 + atom 30 type 1 force = 0.00000052 -0.00000052 -0.00001198 + atom 31 type 1 force = 0.00000000 -0.00000049 -0.00001199 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00001258 + atom 33 type 1 force = 0.00000000 0.00000049 -0.00001199 + atom 34 type 1 force = -0.00000052 0.00000052 -0.00001198 + atom 35 type 1 force = 0.00000049 0.00000000 -0.00001199 + atom 36 type 1 force = -0.00000052 -0.00000052 -0.00001198 + + Total force = 0.000073 Total SCF correction = 0.000015 + SCF correction compared to forces is large: reduce conv_thr to get better values + Energy error = 7.1E-07 + Gradient error = 2.2E-05 + + bfgs converged in 10 scf cycles and 9 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4471227954 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +End final coordinates + + + + Writing output data file ./tmp/Al.save/ + + init_run : 5.99s CPU 6.41s WALL ( 1 calls) + electrons : 1950.47s CPU 2144.41s WALL ( 10 calls) + update_pot : 8.37s CPU 8.82s WALL ( 9 calls) + forces : 37.33s CPU 41.79s WALL ( 10 calls) + + Called by init_run: + wfcinit : 4.86s CPU 5.05s WALL ( 1 calls) + potinit : 0.61s CPU 0.65s WALL ( 1 calls) + hinit0 : 0.14s CPU 0.14s WALL ( 1 calls) + + Called by electrons: + c_bands : 1454.21s CPU 1589.71s WALL ( 149 calls) + sum_band : 260.29s CPU 295.99s WALL ( 149 calls) + v_of_rho : 16.14s CPU 17.93s WALL ( 154 calls) + newd : 47.74s CPU 62.53s WALL ( 154 calls) + PAW_pot : 107.05s CPU 111.01s WALL ( 163 calls) + mix_rho : 78.84s CPU 82.14s WALL ( 149 calls) + + Called by c_bands: + init_us_2 : 25.99s CPU 27.25s WALL ( 3180 calls) + cegterg : 1370.99s CPU 1503.17s WALL ( 1490 calls) + + Called by *egterg: + cdiaghg : 28.23s CPU 32.67s WALL ( 7117 calls) + h_psi : 822.95s CPU 897.52s WALL ( 7267 calls) + s_psi : 168.02s CPU 190.78s WALL ( 7267 calls) + g_psi : 1.47s CPU 1.54s WALL ( 5767 calls) + + Called by h_psi: + h_psi:calbec : 200.91s CPU 228.05s WALL ( 7267 calls) + vloc_psi : 438.08s CPU 459.35s WALL ( 7267 calls) + add_vuspsi : 182.14s CPU 207.54s WALL ( 7267 calls) + + General routines + calbec : 288.13s CPU 323.50s WALL ( 9247 calls) + fft : 13.53s CPU 14.55s WALL ( 2106 calls) + ffts : 47.92s CPU 49.63s WALL ( 35443 calls) + fftw : 541.17s CPU 565.52s WALL ( 601880 calls) + interpolate : 1.27s CPU 1.45s WALL ( 154 calls) + + Parallel routines + fft_scatt_xy : 43.79s CPU 45.70s WALL ( 639429 calls) + fft_scatt_yz : 175.73s CPU 186.78s WALL ( 639429 calls) + + PWSCF : 33m36.62s CPU 36m57.48s WALL + + + This run was terminated on: 21:26:13 12May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_gamma b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_gamma new file mode 100644 index 0000000..d832f1f --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_20Ry.out_gamma @@ -0,0 +1,8962 @@ + + Program PWSCF v.6.7MaX starts on 20May2025 at 9:59:12 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 4 processor cores + Number of MPI processes: 4 + Threads/MPI process: 1 + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 4 + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + + gamma-point specific algorithms are used + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1046 416 104 135014 34126 4268 + Max 1048 418 106 135028 34132 4281 + Sum 4189 1669 421 540087 136511 17105 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 200.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 0.9999999 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 1.9999999 0.0000000 ) + 4 Al tau( 4) = ( 0.9999999 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 0.9999999 0.9999999 0.0000000 ) + 6 Al tau( 6) = ( 0.9999999 1.9999999 0.0000000 ) + 7 Al tau( 7) = ( 1.9999999 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 1.9999999 0.9999999 0.0000000 ) + 9 Al tau( 9) = ( 1.9999999 1.9999999 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071067 ) + 11 Al tau( 11) = ( 0.5000000 1.4999999 0.7071067 ) + 12 Al tau( 12) = ( 0.5000000 2.4999998 0.7071067 ) + 13 Al tau( 13) = ( 1.4999999 0.5000000 0.7071067 ) + 14 Al tau( 14) = ( 1.4999999 1.4999999 0.7071067 ) + 15 Al tau( 15) = ( 1.4999999 2.4999998 0.7071067 ) + 16 Al tau( 16) = ( 2.4999998 0.5000000 0.7071067 ) + 17 Al tau( 17) = ( 2.4999998 1.4999999 0.7071067 ) + 18 Al tau( 18) = ( 2.4999998 2.4999998 0.7071067 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.3971113 ) + 20 Al tau( 20) = ( 0.0000000 0.9999999 1.3969850 ) + 21 Al tau( 21) = ( 0.0000000 1.9999999 1.3969850 ) + 22 Al tau( 22) = ( 0.9999999 0.0000000 1.3969850 ) + 23 Al tau( 23) = ( 0.9999999 0.9999999 1.3970185 ) + 24 Al tau( 24) = ( 0.9999999 1.9999999 1.3970185 ) + 25 Al tau( 25) = ( 1.9999999 0.0000000 1.3969850 ) + 26 Al tau( 26) = ( 1.9999999 0.9999999 1.3970185 ) + 27 Al tau( 27) = ( 1.9999999 1.9999999 1.3970185 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1490019 ) + 29 Al tau( 29) = ( 0.5000000 1.4999999 2.1488312 ) + 30 Al tau( 30) = ( 0.5000000 2.4999998 2.1490019 ) + 31 Al tau( 31) = ( 1.4999999 0.5000000 2.1488312 ) + 32 Al tau( 32) = ( 1.4999999 1.4999999 2.1492298 ) + 33 Al tau( 33) = ( 1.4999999 2.4999998 2.1488312 ) + 34 Al tau( 34) = ( 2.4999998 0.5000000 2.1490019 ) + 35 Al tau( 35) = ( 2.4999998 1.4999999 2.1488312 ) + 36 Al tau( 36) = ( 2.4999998 2.4999998 2.1490019 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + Dense grid: 270044 G-vectors FFT dimensions: ( 75, 75, 200) + + Smooth grid: 68256 G-vectors FFT dimensions: ( 48, 48, 125) + + Estimated max dynamical RAM per process > 372.80 MB + + Estimated total dynamical RAM > 1.46 GB + + Initial potential from superposition of free atoms + + starting charge 107.91755, renormalised to 108.00000 + + negative rho (up, down): 2.478E-04 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 1.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + negative rho (up, down): 1.661E-05 0.000E+00 + + total cpu time spent up to now is 3.2 secs + + total energy = -1420.71365113 Ry + estimated scf accuracy < 5.34001161 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 4.5 secs + + total energy = -1420.50274269 Ry + estimated scf accuracy < 2.19282107 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.03E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 5.7 secs + + total energy = -1420.73624703 Ry + estimated scf accuracy < 0.22069020 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.04E-04, avg # of iterations = 4.0 + + total cpu time spent up to now is 7.2 secs + + total energy = -1420.79288963 Ry + estimated scf accuracy < 0.15843091 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 8.5 secs + + total energy = -1420.78599590 Ry + estimated scf accuracy < 0.12546452 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.16E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 9.8 secs + + total energy = -1420.78322192 Ry + estimated scf accuracy < 0.04909978 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.55E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 11.0 secs + + total energy = -1420.78322662 Ry + estimated scf accuracy < 0.04292994 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.97E-05, avg # of iterations = 1.0 + + negative rho (up, down): 3.214E-02 0.000E+00 + + total cpu time spent up to now is 12.3 secs + + total energy = -1420.78170597 Ry + estimated scf accuracy < 0.03568627 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.30E-05, avg # of iterations = 2.0 + + negative rho (up, down): 8.143E-02 0.000E+00 + + total cpu time spent up to now is 13.7 secs + + total energy = -1420.78345605 Ry + estimated scf accuracy < 0.02743463 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.54E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.059E-01 0.000E+00 + + total cpu time spent up to now is 15.0 secs + + total energy = -1420.78071560 Ry + estimated scf accuracy < 0.01443211 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-05, avg # of iterations = 4.0 + + negative rho (up, down): 1.481E-01 0.000E+00 + + total cpu time spent up to now is 16.4 secs + + total energy = -1420.78571400 Ry + estimated scf accuracy < 0.03875984 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.020E-01 0.000E+00 + + total cpu time spent up to now is 17.6 secs + + total energy = -1420.77177992 Ry + estimated scf accuracy < 0.02916079 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-05, avg # of iterations = 3.0 + + negative rho (up, down): 1.209E-01 0.000E+00 + + total cpu time spent up to now is 19.0 secs + + total energy = -1420.77762388 Ry + estimated scf accuracy < 0.02730560 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-05, avg # of iterations = 2.0 + + negative rho (up, down): 6.765E-02 0.000E+00 + + total cpu time spent up to now is 20.4 secs + + total energy = -1420.77912674 Ry + estimated scf accuracy < 0.00243806 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.26E-06, avg # of iterations = 4.0 + + negative rho (up, down): 5.416E-02 0.000E+00 + + total cpu time spent up to now is 21.7 secs + + total energy = -1420.77980843 Ry + estimated scf accuracy < 0.00057263 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.30E-07, avg # of iterations = 8.0 + + negative rho (up, down): 1.758E-02 0.000E+00 + + total cpu time spent up to now is 23.1 secs + + total energy = -1420.77988013 Ry + estimated scf accuracy < 0.00028654 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-07, avg # of iterations = 3.0 + + negative rho (up, down): 1.533E-02 0.000E+00 + + total cpu time spent up to now is 24.4 secs + + total energy = -1420.77987883 Ry + estimated scf accuracy < 0.00061897 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.030E-02 0.000E+00 + + total cpu time spent up to now is 25.7 secs + + total energy = -1420.77982869 Ry + estimated scf accuracy < 0.00016461 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-07, avg # of iterations = 4.0 + + negative rho (up, down): 4.173E-03 0.000E+00 + + total cpu time spent up to now is 27.2 secs + + total energy = -1420.77986646 Ry + estimated scf accuracy < 0.00020657 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.968E-03 0.000E+00 + + total cpu time spent up to now is 28.4 secs + + total energy = -1420.77984047 Ry + estimated scf accuracy < 0.00011542 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.377E-04 0.000E+00 + + total cpu time spent up to now is 29.7 secs + + total energy = -1420.77983642 Ry + estimated scf accuracy < 0.00001629 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.51E-08, avg # of iterations = 7.0 + + negative rho (up, down): 7.384E-04 0.000E+00 + + total cpu time spent up to now is 31.2 secs + + total energy = -1420.77984480 Ry + estimated scf accuracy < 0.00000586 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.43E-09, avg # of iterations = 5.0 + + negative rho (up, down): 7.184E-04 0.000E+00 + + total cpu time spent up to now is 32.5 secs + + total energy = -1420.77984469 Ry + estimated scf accuracy < 0.00000779 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.43E-09, avg # of iterations = 2.0 + + negative rho (up, down): 6.448E-04 0.000E+00 + + total cpu time spent up to now is 33.9 secs + + total energy = -1420.77984431 Ry + estimated scf accuracy < 0.00000087 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.02E-10, avg # of iterations = 5.0 + + negative rho (up, down): 6.088E-04 0.000E+00 + + total cpu time spent up to now is 35.3 secs + + total energy = -1420.77984406 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.75E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.052E-04 0.000E+00 + + total cpu time spent up to now is 36.6 secs + + total energy = -1420.77984161 Ry + estimated scf accuracy < 0.00000023 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.17E-10, avg # of iterations = 2.0 + + negative rho (up, down): 2.964E-04 0.000E+00 + + total cpu time spent up to now is 37.9 secs + + total energy = -1420.77984151 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 28 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.17E-10, avg # of iterations = 2.0 + + negative rho (up, down): 2.407E-04 0.000E+00 + + total cpu time spent up to now is 39.2 secs + + total energy = -1420.77984212 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 29 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 2.0 + + negative rho (up, down): 2.321E-04 0.000E+00 + + total cpu time spent up to now is 40.5 secs + + total energy = -1420.77984214 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 30 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.941E-04 0.000E+00 + + total cpu time spent up to now is 41.8 secs + + total energy = -1420.77984242 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 31 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 4.0 + + negative rho (up, down): 1.819E-04 0.000E+00 + + total cpu time spent up to now is 43.2 secs + + total energy = -1420.77984261 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 32 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 2.0 + + negative rho (up, down): 7.764E-05 0.000E+00 + + total cpu time spent up to now is 44.5 secs + + total energy = -1420.77984272 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 33 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.009E-04 0.000E+00 + + total cpu time spent up to now is 45.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.4302 -9.0215 -8.4307 -8.4305 -8.4305 -8.4303 -7.1014 -7.0367 + -7.0366 -7.0366 -7.0365 -6.4613 -6.4613 -6.4613 -6.4612 -5.1386 + -5.1386 -5.1386 -5.1385 -5.0809 -5.0809 -5.0809 -5.0809 -4.2101 + -3.2066 -3.2066 -3.2065 -3.2065 -2.6070 -2.6069 -2.6069 -2.6068 + -2.2623 -2.2621 -2.2621 -2.2620 -1.9089 -1.3135 -1.3135 -1.3133 + -1.3133 -1.2535 -1.2534 -1.2534 -1.2534 -0.4117 -0.4117 -0.4115 + -0.4115 -0.0248 -0.0247 -0.0247 -0.0246 0.0016 0.0016 0.0018 + 0.0018 0.1591 0.1591 0.1592 0.1592 0.6185 0.6186 0.6186 + 0.6186 + + the Fermi energy is 0.0497 ev + +! total energy = -1420.77984271 Ry + + total all-electron energy = -17481.919980 Ry + estimated scf accuracy < 0.00000003 Ry + smearing contrib. (-TS) = -0.14265948 Ry + internal energy E=F+TS = -1420.63718322 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1553.04217971 Ry + hartree contribution = 803.33698573 Ry + xc contribution = -91.13887406 Ry + ewald contribution = 668.58473614 Ry + one-center paw contrib. = -1248.37785132 Ry + + convergence has been achieved in 33 iterations + + negative rho (up, down): 1.009E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01272315 + atom 2 type 1 force = 0.00000000 0.00000055 0.01271414 + atom 3 type 1 force = 0.00000000 -0.00000055 0.01271414 + atom 4 type 1 force = 0.00000055 0.00000000 0.01271414 + atom 5 type 1 force = -0.00000144 -0.00000144 0.01271819 + atom 6 type 1 force = -0.00000144 0.00000144 0.01271819 + atom 7 type 1 force = -0.00000055 0.00000000 0.01271414 + atom 8 type 1 force = 0.00000144 -0.00000144 0.01271819 + atom 9 type 1 force = 0.00000144 0.00000144 0.01271819 + atom 10 type 1 force = -0.00000642 -0.00000642 -0.00939893 + atom 11 type 1 force = 0.00000704 0.00000000 -0.00941198 + atom 12 type 1 force = -0.00000642 0.00000642 -0.00939893 + atom 13 type 1 force = 0.00000000 0.00000704 -0.00941198 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00938857 + atom 15 type 1 force = -0.00000000 -0.00000704 -0.00941198 + atom 16 type 1 force = 0.00000642 -0.00000642 -0.00939893 + atom 17 type 1 force = -0.00000704 0.00000000 -0.00941198 + atom 18 type 1 force = 0.00000642 0.00000642 -0.00939893 + atom 19 type 1 force = 0.00000000 0.00000000 0.01575753 + atom 20 type 1 force = -0.00000000 -0.00000966 0.01581160 + atom 21 type 1 force = 0.00000000 0.00000966 0.01581160 + atom 22 type 1 force = -0.00000966 0.00000000 0.01581160 + atom 23 type 1 force = 0.00000443 0.00000443 0.01579646 + atom 24 type 1 force = 0.00000443 -0.00000443 0.01579646 + atom 25 type 1 force = 0.00000966 -0.00000000 0.01581160 + atom 26 type 1 force = -0.00000443 0.00000443 0.01579646 + atom 27 type 1 force = -0.00000443 -0.00000443 0.01579646 + atom 28 type 1 force = 0.00000066 0.00000066 -0.01911125 + atom 29 type 1 force = 0.00000165 -0.00000000 -0.01911425 + atom 30 type 1 force = 0.00000066 -0.00000066 -0.01911125 + atom 31 type 1 force = -0.00000000 0.00000165 -0.01911425 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01910803 + atom 33 type 1 force = -0.00000000 -0.00000165 -0.01911425 + atom 34 type 1 force = -0.00000066 0.00000066 -0.01911125 + atom 35 type 1 force = -0.00000165 0.00000000 -0.01911425 + atom 36 type 1 force = -0.00000066 -0.00000066 -0.01911125 + + Total force = 0.074390 Total SCF correction = 0.000210 + + BFGS Geometry Optimization + Energy error = 0.0E+00 + Gradient error = 1.9E-02 + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1420.7798427051 Ry + + new trust radius = 0.0191142491 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999399 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998798 0.0000000000 0 0 0 +Al 0.9999999399 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999399 0.9999999399 0.0000000000 0 0 0 +Al 0.9999999399 1.9999998798 0.0000000000 0 0 0 +Al 1.9999998798 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998798 0.9999999399 0.0000000000 0 0 0 +Al 1.9999998798 1.9999998798 0.0000000000 0 0 0 +Al 0.4999999699 0.4999999699 0.7071067265 0 0 0 +Al 0.4999999699 1.4999999098 0.7071067265 0 0 0 +Al 0.4999999699 2.4999998497 0.7071067265 0 0 0 +Al 1.4999999098 0.4999999699 0.7071067265 0 0 0 +Al 1.4999999098 1.4999999098 0.7071067265 0 0 0 +Al 1.4999999098 2.4999998497 0.7071067265 0 0 0 +Al 2.4999998497 0.4999999699 0.7071067265 0 0 0 +Al 2.4999998497 1.4999999098 0.7071067265 0 0 0 +Al 2.4999998497 2.4999998497 0.7071067265 0 0 0 +Al 0.0000000000 0.0000000000 1.4000323979 0 0 1 +Al 0.0000000000 0.9999999399 1.3999161316 0 0 1 +Al 0.0000000000 1.9999998798 1.3999161316 0 0 1 +Al 0.9999999399 0.0000000000 1.3999161316 0 0 1 +Al 0.9999999399 0.9999999399 1.3999467890 0 0 1 +Al 0.9999999399 1.9999998798 1.3999467890 0 0 1 +Al 1.9999998798 0.0000000000 1.3999161316 0 0 1 +Al 1.9999998798 0.9999999399 1.3999467890 0 0 1 +Al 1.9999998798 1.9999998798 1.3999467890 0 0 1 +Al 0.4999999699 0.4999999699 2.1454590850 0 0 1 +Al 0.4999999699 1.4999999098 2.1452878199 0 0 1 +Al 0.4999999699 2.4999998497 2.1454590850 0 0 1 +Al 1.4999999098 0.4999999699 2.1452878199 0 0 1 +Al 1.4999999098 1.4999999098 2.1456876473 0 0 1 +Al 1.4999999098 2.4999998497 2.1452878199 0 0 1 +Al 2.4999998497 0.4999999699 2.1454590850 0 0 1 +Al 2.4999998497 1.4999999098 2.1452878199 0 0 1 +Al 2.4999998497 2.4999998497 2.1454590850 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.053E-04 0.000E+00 + + total cpu time spent up to now is 48.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 1.069E-04 0.000E+00 + + total cpu time spent up to now is 49.8 secs + + total energy = -1420.78525155 Ry + estimated scf accuracy < 0.00360279 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.34E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.126E-04 0.000E+00 + + total cpu time spent up to now is 51.1 secs + + total energy = -1420.78517378 Ry + estimated scf accuracy < 0.00083291 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.71E-07, avg # of iterations = 6.0 + + negative rho (up, down): 1.089E-04 0.000E+00 + + total cpu time spent up to now is 52.5 secs + + total energy = -1420.78526797 Ry + estimated scf accuracy < 0.00015701 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.056E-04 0.000E+00 + + total cpu time spent up to now is 53.8 secs + + total energy = -1420.78528604 Ry + estimated scf accuracy < 0.00002285 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-08, avg # of iterations = 5.0 + + negative rho (up, down): 9.905E-05 0.000E+00 + + total cpu time spent up to now is 55.2 secs + + total energy = -1420.78528256 Ry + estimated scf accuracy < 0.00004770 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-08, avg # of iterations = 2.0 + + negative rho (up, down): 8.482E-05 0.000E+00 + + total cpu time spent up to now is 56.5 secs + + total energy = -1420.78528617 Ry + estimated scf accuracy < 0.00000096 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.92E-10, avg # of iterations = 11.0 + + negative rho (up, down): 6.657E-05 0.000E+00 + + total cpu time spent up to now is 58.1 secs + + total energy = -1420.78528556 Ry + estimated scf accuracy < 0.00001054 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.92E-10, avg # of iterations = 7.0 + + negative rho (up, down): 6.301E-05 0.000E+00 + + total cpu time spent up to now is 59.6 secs + + total energy = -1420.78528604 Ry + estimated scf accuracy < 0.00000136 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.92E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.601E-05 0.000E+00 + + total cpu time spent up to now is 61.4 secs + + total energy = -1420.78528593 Ry + estimated scf accuracy < 0.00000119 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.92E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.961E-05 0.000E+00 + + total cpu time spent up to now is 62.7 secs + + total energy = -1420.78528588 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.30E-10, avg # of iterations = 6.0 + + negative rho (up, down): 8.915E-06 0.000E+00 + + total cpu time spent up to now is 64.1 secs + + total energy = -1420.78528581 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.30E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.619E-06 0.000E+00 + + total cpu time spent up to now is 65.4 secs + + total energy = -1420.78528594 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-10, avg # of iterations = 6.0 + + negative rho (up, down): 2.695E-06 0.000E+00 + + total cpu time spent up to now is 66.9 secs + + total energy = -1420.78528612 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-10, avg # of iterations = 6.0 + + negative rho (up, down): 9.686E-06 0.000E+00 + + total cpu time spent up to now is 68.2 secs + + total energy = -1420.78528616 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.705E-05 0.000E+00 + + total cpu time spent up to now is 69.6 secs + + total energy = -1420.78528613 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.033E-04 0.000E+00 + + total cpu time spent up to now is 70.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.4311 -9.0365 -8.4316 -8.4314 -8.4314 -8.4311 -7.0918 -7.0518 + -7.0517 -7.0517 -7.0515 -6.4620 -6.4620 -6.4620 -6.4619 -5.1291 + -5.1291 -5.1291 -5.1290 -5.0962 -5.0962 -5.0962 -5.0962 -4.2031 + -3.1971 -3.1971 -3.1971 -3.1971 -2.6072 -2.6071 -2.6071 -2.6071 + -2.2556 -2.2554 -2.2554 -2.2553 -1.9028 -1.3133 -1.3133 -1.3131 + -1.3131 -1.2690 -1.2689 -1.2689 -1.2689 -0.4053 -0.4053 -0.4051 + -0.4051 -0.0201 -0.0200 -0.0200 -0.0199 -0.0160 -0.0160 -0.0158 + -0.0158 0.1586 0.1586 0.1586 0.1586 0.6276 0.6277 0.6277 + 0.6277 + + the Fermi energy is 0.0486 ev + +! total energy = -1420.78528716 Ry + + total all-electron energy = -17481.925424 Ry + estimated scf accuracy < 0.00000004 Ry + smearing contrib. (-TS) = -0.14456292 Ry + internal energy E=F+TS = -1420.64072424 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1554.83072857 Ry + hartree contribution = 804.24369722 Ry + xc contribution = -91.15923152 Ry + ewald contribution = 669.48431719 Ry + one-center paw contrib. = -1248.37877856 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 1.033E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01320325 + atom 2 type 1 force = 0.00000000 0.00000003 0.01319455 + atom 3 type 1 force = -0.00000000 -0.00000003 0.01319455 + atom 4 type 1 force = 0.00000003 -0.00000000 0.01319455 + atom 5 type 1 force = -0.00000131 -0.00000131 0.01319837 + atom 6 type 1 force = -0.00000131 0.00000131 0.01319837 + atom 7 type 1 force = -0.00000003 -0.00000000 0.01319455 + atom 8 type 1 force = 0.00000131 -0.00000131 0.01319837 + atom 9 type 1 force = 0.00000131 0.00000131 0.01319837 + atom 10 type 1 force = -0.00000600 -0.00000600 -0.00930668 + atom 11 type 1 force = 0.00000678 -0.00000000 -0.00931928 + atom 12 type 1 force = -0.00000600 0.00000600 -0.00930668 + atom 13 type 1 force = -0.00000000 0.00000678 -0.00931928 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00929584 + atom 15 type 1 force = 0.00000000 -0.00000678 -0.00931928 + atom 16 type 1 force = 0.00000600 -0.00000600 -0.00930668 + atom 17 type 1 force = -0.00000678 -0.00000000 -0.00931928 + atom 18 type 1 force = 0.00000600 0.00000600 -0.00930668 + atom 19 type 1 force = 0.00000000 0.00000000 0.01487605 + atom 20 type 1 force = 0.00000000 -0.00001051 0.01492622 + atom 21 type 1 force = 0.00000000 0.00001051 0.01492622 + atom 22 type 1 force = -0.00001051 0.00000000 0.01492622 + atom 23 type 1 force = 0.00000495 0.00000495 0.01491222 + atom 24 type 1 force = 0.00000495 -0.00000495 0.01491222 + atom 25 type 1 force = 0.00001051 0.00000000 0.01492622 + atom 26 type 1 force = -0.00000495 0.00000495 0.01491222 + atom 27 type 1 force = -0.00000495 -0.00000495 0.01491222 + atom 28 type 1 force = 0.00000061 0.00000061 -0.01880035 + atom 29 type 1 force = 0.00000100 -0.00000000 -0.01880101 + atom 30 type 1 force = 0.00000061 -0.00000061 -0.01880035 + atom 31 type 1 force = -0.00000000 0.00000100 -0.01880101 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01879961 + atom 33 type 1 force = -0.00000000 -0.00000100 -0.01880101 + atom 34 type 1 force = -0.00000061 0.00000061 -0.01880035 + atom 35 type 1 force = -0.00000100 0.00000000 -0.01880101 + atom 36 type 1 force = -0.00000061 -0.00000061 -0.01880035 + + Total force = 0.071994 Total SCF correction = 0.000032 + Energy error = 5.4E-03 + Gradient error = 1.9E-02 + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1420.7798427051 Ry + energy new = -1420.7852871559 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.827 + new trust radius = 0.0210256740 bohr + new conv_thr = 0.0000000188 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999399 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998798 0.0000000000 0 0 0 +Al 0.9999999399 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999399 0.9999999399 0.0000000000 0 0 0 +Al 0.9999999399 1.9999998798 0.0000000000 0 0 0 +Al 1.9999998798 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998798 0.9999999399 0.0000000000 0 0 0 +Al 1.9999998798 1.9999998798 0.0000000000 0 0 0 +Al 0.4999999699 0.4999999699 0.7071067265 0 0 0 +Al 0.4999999699 1.4999999098 0.7071067265 0 0 0 +Al 0.4999999699 2.4999998497 0.7071067265 0 0 0 +Al 1.4999999098 0.4999999699 0.7071067265 0 0 0 +Al 1.4999999098 1.4999999098 0.7071067265 0 0 0 +Al 1.4999999098 2.4999998497 0.7071067265 0 0 0 +Al 2.4999998497 0.4999999699 0.7071067265 0 0 0 +Al 2.4999998497 1.4999999098 0.7071067265 0 0 0 +Al 2.4999998497 2.4999998497 0.7071067265 0 0 0 +Al 0.0000000000 0.0000000000 1.4031169535 0 0 1 +Al 0.0000000000 0.9999999399 1.4030110897 0 0 1 +Al 0.0000000000 1.9999998798 1.4030110897 0 0 1 +Al 0.9999999399 0.0000000000 1.4030110897 0 0 1 +Al 0.9999999399 0.9999999399 1.4030388444 0 0 1 +Al 0.9999999399 1.9999998798 1.4030388444 0 0 1 +Al 1.9999998798 0.0000000000 1.4030110897 0 0 1 +Al 1.9999998798 0.9999999399 1.4030388444 0 0 1 +Al 1.9999998798 1.9999998798 1.4030388444 0 0 1 +Al 0.4999999699 0.4999999699 2.1415615476 0 0 1 +Al 0.4999999699 1.4999999098 2.1413901433 0 0 1 +Al 0.4999999699 2.4999998497 2.1415615476 0 0 1 +Al 1.4999999098 0.4999999699 2.1413901433 0 0 1 +Al 1.4999999098 1.4999999098 2.1417902653 0 0 1 +Al 1.4999999098 2.4999998497 2.1413901433 0 0 1 +Al 2.4999998497 0.4999999699 2.1415615476 0 0 1 +Al 2.4999998497 1.4999999098 2.1413901433 0 0 1 +Al 2.4999998497 2.4999998497 2.1415615476 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.074E-04 0.000E+00 + + total cpu time spent up to now is 73.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 1.085E-04 0.000E+00 + + total cpu time spent up to now is 74.9 secs + + total energy = -1420.79092042 Ry + estimated scf accuracy < 0.00479228 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.44E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.139E-04 0.000E+00 + + total cpu time spent up to now is 76.3 secs + + total energy = -1420.79082704 Ry + estimated scf accuracy < 0.00109048 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-06, avg # of iterations = 6.0 + + negative rho (up, down): 1.097E-04 0.000E+00 + + total cpu time spent up to now is 77.7 secs + + total energy = -1420.79094918 Ry + estimated scf accuracy < 0.00020772 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.059E-04 0.000E+00 + + total cpu time spent up to now is 79.2 secs + + total energy = -1420.79097250 Ry + estimated scf accuracy < 0.00002766 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.56E-08, avg # of iterations = 6.0 + + negative rho (up, down): 9.934E-05 0.000E+00 + + total cpu time spent up to now is 80.7 secs + + total energy = -1420.79097781 Ry + estimated scf accuracy < 0.00002790 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.56E-08, avg # of iterations = 2.0 + + negative rho (up, down): 8.107E-05 0.000E+00 + + total cpu time spent up to now is 82.2 secs + + total energy = -1420.79097816 Ry + estimated scf accuracy < 0.00000345 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.19E-09, avg # of iterations = 6.0 + + negative rho (up, down): 6.568E-05 0.000E+00 + + total cpu time spent up to now is 83.7 secs + + total energy = -1420.79097812 Ry + estimated scf accuracy < 0.00000347 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.19E-09, avg # of iterations = 1.0 + + negative rho (up, down): 6.433E-05 0.000E+00 + + total cpu time spent up to now is 85.0 secs + + total energy = -1420.79097837 Ry + estimated scf accuracy < 0.00000088 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.17E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.341E-05 0.000E+00 + + total cpu time spent up to now is 86.3 secs + + total energy = -1420.79097835 Ry + estimated scf accuracy < 0.00000067 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.19E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.354E-05 0.000E+00 + + total cpu time spent up to now is 87.7 secs + + total energy = -1420.79097806 Ry + estimated scf accuracy < 0.00000039 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.64E-10, avg # of iterations = 7.0 + + negative rho (up, down): 1.284E-05 0.000E+00 + + total cpu time spent up to now is 89.1 secs + + total energy = -1420.79097817 Ry + estimated scf accuracy < 0.00000085 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.64E-10, avg # of iterations = 2.0 + + negative rho (up, down): 6.949E-06 0.000E+00 + + total cpu time spent up to now is 90.5 secs + + total energy = -1420.79097853 Ry + estimated scf accuracy < 0.00000042 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.64E-10, avg # of iterations = 6.0 + + negative rho (up, down): 4.155E-06 0.000E+00 + + total cpu time spent up to now is 92.0 secs + + total energy = -1420.79097844 Ry + estimated scf accuracy < 0.00000102 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.64E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.164E-06 0.000E+00 + + total cpu time spent up to now is 93.4 secs + + total energy = -1420.79097875 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.79E-10, avg # of iterations = 9.0 + + negative rho (up, down): 4.670E-06 0.000E+00 + + total cpu time spent up to now is 95.0 secs + + total energy = -1420.79097879 Ry + estimated scf accuracy < 0.00000219 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.79E-10, avg # of iterations = 7.0 + + negative rho (up, down): 1.195E-05 0.000E+00 + + total cpu time spent up to now is 96.4 secs + + total energy = -1420.79097876 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.64E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.526E-05 0.000E+00 + + total cpu time spent up to now is 97.8 secs + + total energy = -1420.79097917 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.38E-11, avg # of iterations = 2.0 + + negative rho (up, down): 8.303E-05 0.000E+00 + + total cpu time spent up to now is 99.1 secs + + total energy = -1420.79097963 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.92E-11, avg # of iterations = 5.0 + + negative rho (up, down): 8.482E-05 0.000E+00 + + total cpu time spent up to now is 100.4 secs + + total energy = -1420.79097978 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.63E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.054E-04 0.000E+00 + + total cpu time spent up to now is 101.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.4315 -9.0513 -8.4318 -8.4316 -8.4316 -8.4314 -7.0805 -7.0667 + -7.0666 -7.0666 -7.0665 -6.4622 -6.4622 -6.4622 -6.4621 -5.1178 + -5.1178 -5.1178 -5.1178 -5.1114 -5.1114 -5.1114 -5.1114 -4.1942 + -3.1859 -3.1858 -3.1858 -3.1858 -2.6069 -2.6069 -2.6069 -2.6068 + -2.2470 -2.2468 -2.2468 -2.2467 -1.8948 -1.3128 -1.3127 -1.3125 + -1.3125 -1.2845 -1.2844 -1.2844 -1.2844 -0.3974 -0.3974 -0.3972 + -0.3972 -0.0338 -0.0338 -0.0336 -0.0336 -0.0136 -0.0135 -0.0135 + -0.0133 0.1588 0.1588 0.1588 0.1589 0.6385 0.6386 0.6386 + 0.6386 + + the Fermi energy is 0.0485 ev + +! total energy = -1420.79097977 Ry + + total all-electron energy = -17481.931117 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.14648513 Ry + internal energy E=F+TS = -1420.64449464 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1556.83106424 Ry + hartree contribution = 805.25700603 Ry + xc contribution = -91.18257651 Ry + ewald contribution = 670.49229627 Ry + one-center paw contrib. = -1248.38015620 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 1.054E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01374009 + atom 2 type 1 force = 0.00000000 0.00000004 0.01373197 + atom 3 type 1 force = 0.00000000 -0.00000004 0.01373197 + atom 4 type 1 force = 0.00000004 -0.00000000 0.01373197 + atom 5 type 1 force = -0.00000150 -0.00000150 0.01373519 + atom 6 type 1 force = -0.00000150 0.00000150 0.01373519 + atom 7 type 1 force = -0.00000004 0.00000000 0.01373197 + atom 8 type 1 force = 0.00000150 -0.00000150 0.01373519 + atom 9 type 1 force = 0.00000150 0.00000150 0.01373519 + atom 10 type 1 force = -0.00000511 -0.00000511 -0.00924776 + atom 11 type 1 force = 0.00000631 0.00000000 -0.00926006 + atom 12 type 1 force = -0.00000511 0.00000511 -0.00924776 + atom 13 type 1 force = -0.00000000 0.00000631 -0.00926006 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00923751 + atom 15 type 1 force = 0.00000000 -0.00000631 -0.00926006 + atom 16 type 1 force = 0.00000511 -0.00000511 -0.00924776 + atom 17 type 1 force = -0.00000631 -0.00000000 -0.00926006 + atom 18 type 1 force = 0.00000511 0.00000511 -0.00924776 + atom 19 type 1 force = 0.00000000 0.00000000 0.01392721 + atom 20 type 1 force = -0.00000000 -0.00001096 0.01397343 + atom 21 type 1 force = 0.00000000 0.00001096 0.01397343 + atom 22 type 1 force = -0.00001096 -0.00000000 0.01397343 + atom 23 type 1 force = 0.00000555 0.00000555 0.01396125 + atom 24 type 1 force = 0.00000555 -0.00000555 0.01396125 + atom 25 type 1 force = 0.00001096 0.00000000 0.01397343 + atom 26 type 1 force = -0.00000555 0.00000555 0.01396125 + atom 27 type 1 force = -0.00000555 -0.00000555 0.01396125 + atom 28 type 1 force = 0.00000076 0.00000076 -0.01844544 + atom 29 type 1 force = 0.00000105 -0.00000000 -0.01844389 + atom 30 type 1 force = 0.00000076 -0.00000076 -0.01844544 + atom 31 type 1 force = 0.00000000 0.00000105 -0.01844389 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01844854 + atom 33 type 1 force = -0.00000000 -0.00000105 -0.01844389 + atom 34 type 1 force = -0.00000076 0.00000076 -0.01844544 + atom 35 type 1 force = -0.00000105 0.00000000 -0.01844389 + atom 36 type 1 force = -0.00000076 -0.00000076 -0.01844544 + + Total force = 0.069402 Total SCF correction = 0.000064 + Energy error = 5.7E-03 + Gradient error = 1.8E-02 + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1420.7852871559 Ry + energy new = -1420.7909797730 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0315385110 bohr + new conv_thr = 0.0000000184 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999399 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998798 0.0000000000 0 0 0 +Al 0.9999999399 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999399 0.9999999399 0.0000000000 0 0 0 +Al 0.9999999399 1.9999998798 0.0000000000 0 0 0 +Al 1.9999998798 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998798 0.9999999399 0.0000000000 0 0 0 +Al 1.9999998798 1.9999998798 0.0000000000 0 0 0 +Al 0.4999999699 0.4999999699 0.7071067265 0 0 0 +Al 0.4999999699 1.4999999098 0.7071067265 0 0 0 +Al 0.4999999699 2.4999998497 0.7071067265 0 0 0 +Al 1.4999999098 0.4999999699 0.7071067265 0 0 0 +Al 1.4999999098 1.4999999098 0.7071067265 0 0 0 +Al 1.4999999098 2.4999998497 0.7071067265 0 0 0 +Al 2.4999998497 0.4999999699 0.7071067265 0 0 0 +Al 2.4999998497 1.4999999098 0.7071067265 0 0 0 +Al 2.4999998497 2.4999998497 0.7071067265 0 0 0 +Al 0.0000000000 0.0000000000 1.4075797698 0 0 1 +Al 0.0000000000 0.9999999399 1.4074887745 0 0 1 +Al 0.0000000000 1.9999998798 1.4074887745 0 0 1 +Al 0.9999999399 0.0000000000 1.4074887745 0 0 1 +Al 0.9999999399 0.9999999399 1.4075125564 0 0 1 +Al 0.9999999399 1.9999998798 1.4075125564 0 0 1 +Al 1.9999998798 0.0000000000 1.4074887745 0 0 1 +Al 1.9999998798 0.9999999399 1.4075125564 0 0 1 +Al 1.9999998798 1.9999998798 1.4075125564 0 0 1 +Al 0.4999999699 0.4999999699 2.1357157338 0 0 1 +Al 0.4999999699 1.4999999098 2.1355446596 0 0 1 +Al 0.4999999699 2.4999998497 2.1357157338 0 0 1 +Al 1.4999999098 0.4999999699 2.1355446596 0 0 1 +Al 1.4999999098 1.4999999098 2.1359437505 0 0 1 +Al 1.4999999098 2.4999998497 2.1355446596 0 0 1 +Al 2.4999998497 0.4999999699 2.1357157338 0 0 1 +Al 2.4999998497 1.4999999098 2.1355446596 0 0 1 +Al 2.4999998497 2.4999998497 2.1357157338 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.112E-04 0.000E+00 + + total cpu time spent up to now is 104.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.0 + + negative rho (up, down): 1.108E-04 0.000E+00 + + total cpu time spent up to now is 106.1 secs + + total energy = -1420.79882295 Ry + estimated scf accuracy < 0.01142236 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.143E-04 0.000E+00 + + total cpu time spent up to now is 107.5 secs + + total energy = -1420.79872777 Ry + estimated scf accuracy < 0.00212098 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-06, avg # of iterations = 6.0 + + negative rho (up, down): 1.086E-04 0.000E+00 + + total cpu time spent up to now is 109.0 secs + + total energy = -1420.79896355 Ry + estimated scf accuracy < 0.00024479 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-07, avg # of iterations = 5.0 + + negative rho (up, down): 9.531E-05 0.000E+00 + + total cpu time spent up to now is 110.5 secs + + total energy = -1420.79898272 Ry + estimated scf accuracy < 0.00014475 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 7.0 + + negative rho (up, down): 9.126E-05 0.000E+00 + + total cpu time spent up to now is 112.0 secs + + total energy = -1420.79897476 Ry + estimated scf accuracy < 0.00075480 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 6.0 + + negative rho (up, down): 7.646E-05 0.000E+00 + + total cpu time spent up to now is 113.4 secs + + total energy = -1420.79900538 Ry + estimated scf accuracy < 0.00001338 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-08, avg # of iterations = 9.0 + + negative rho (up, down): 5.900E-05 0.000E+00 + + total cpu time spent up to now is 115.0 secs + + total energy = -1420.79900867 Ry + estimated scf accuracy < 0.00003341 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.986E-05 0.000E+00 + + total cpu time spent up to now is 116.4 secs + + total energy = -1420.79900628 Ry + estimated scf accuracy < 0.00001546 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-08, avg # of iterations = 2.0 + + negative rho (up, down): 2.289E-05 0.000E+00 + + total cpu time spent up to now is 117.8 secs + + total energy = -1420.79900681 Ry + estimated scf accuracy < 0.00000173 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-09, avg # of iterations = 7.0 + + negative rho (up, down): 4.177E-06 0.000E+00 + + total cpu time spent up to now is 119.3 secs + + total energy = -1420.79900610 Ry + estimated scf accuracy < 0.00000546 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.227E-06 0.000E+00 + + total cpu time spent up to now is 120.6 secs + + total energy = -1420.79900636 Ry + estimated scf accuracy < 0.00000056 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.23E-10, avg # of iterations = 8.0 + + negative rho (up, down): 3.303E-07 0.000E+00 + + total cpu time spent up to now is 122.8 secs + + total energy = -1420.79900690 Ry + estimated scf accuracy < 0.00000285 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.23E-10, avg # of iterations = 7.0 + + negative rho (up, down): 2.547E-07 0.000E+00 + + total cpu time spent up to now is 124.3 secs + + total energy = -1420.79900731 Ry + estimated scf accuracy < 0.00000145 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.23E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.222E-05 0.000E+00 + + total cpu time spent up to now is 125.7 secs + + total energy = -1420.79900734 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.70E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.829E-05 0.000E+00 + + total cpu time spent up to now is 127.2 secs + + total energy = -1420.79900836 Ry + estimated scf accuracy < 0.00000065 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.70E-10, avg # of iterations = 5.0 + + negative rho (up, down): 1.233E-04 0.000E+00 + + total cpu time spent up to now is 128.8 secs + + total energy = -1420.79900984 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.414E-04 0.000E+00 + + total cpu time spent up to now is 130.1 secs + + total energy = -1420.79901129 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.294E-04 0.000E+00 + + total cpu time spent up to now is 131.5 secs + + total energy = -1420.79901148 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.42E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.175E-04 0.000E+00 + + total cpu time spent up to now is 132.9 secs + + total energy = -1420.79901142 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.36E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.072E-04 0.000E+00 + + total cpu time spent up to now is 134.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.4323 -9.0723 -8.4326 -8.4324 -8.4324 -8.4322 -7.0879 -7.0877 + -7.0877 -7.0876 -7.0634 -6.4628 -6.4628 -6.4628 -6.4628 -5.1329 + -5.1329 -5.1329 -5.1329 -5.1009 -5.1008 -5.1008 -5.1008 -4.1806 + -3.1689 -3.1689 -3.1689 -3.1689 -2.6071 -2.6071 -2.6071 -2.6070 + -2.2336 -2.2335 -2.2335 -2.2333 -1.8819 -1.3127 -1.3127 -1.3124 + -1.3124 -1.3065 -1.3064 -1.3064 -1.3064 -0.3854 -0.3854 -0.3852 + -0.3852 -0.0594 -0.0594 -0.0592 -0.0592 -0.0029 -0.0028 -0.0028 + -0.0027 0.1592 0.1592 0.1593 0.1593 0.6549 0.6550 0.6550 + 0.6550 + + the Fermi energy is 0.0487 ev + +! total energy = -1420.79901149 Ry + + total all-electron energy = -17481.939148 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.14900262 Ry + internal energy E=F+TS = -1420.65000887 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1559.87989864 Ry + hartree contribution = 806.80340722 Ry + xc contribution = -91.21942688 Ry + ewald contribution = 672.02879000 Ry + one-center paw contrib. = -1248.38288057 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 1.072E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01456606 + atom 2 type 1 force = 0.00000000 0.00000052 0.01455889 + atom 3 type 1 force = 0.00000000 -0.00000052 0.01455889 + atom 4 type 1 force = 0.00000052 0.00000000 0.01455889 + atom 5 type 1 force = -0.00000122 -0.00000122 0.01456151 + atom 6 type 1 force = -0.00000122 0.00000122 0.01456151 + atom 7 type 1 force = -0.00000052 0.00000000 0.01455889 + atom 8 type 1 force = 0.00000122 -0.00000122 0.01456151 + atom 9 type 1 force = 0.00000122 0.00000122 0.01456151 + atom 10 type 1 force = -0.00000470 -0.00000470 -0.00922371 + atom 11 type 1 force = 0.00000565 0.00000000 -0.00923530 + atom 12 type 1 force = -0.00000470 0.00000470 -0.00922371 + atom 13 type 1 force = -0.00000000 0.00000565 -0.00923530 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00921299 + atom 15 type 1 force = 0.00000000 -0.00000565 -0.00923530 + atom 16 type 1 force = 0.00000470 -0.00000470 -0.00922371 + atom 17 type 1 force = -0.00000565 0.00000000 -0.00923530 + atom 18 type 1 force = 0.00000470 0.00000470 -0.00922371 + atom 19 type 1 force = 0.00000000 0.00000000 0.01249421 + atom 20 type 1 force = 0.00000000 -0.00001237 0.01253489 + atom 21 type 1 force = 0.00000000 0.00001237 0.01253489 + atom 22 type 1 force = -0.00001237 0.00000000 0.01253489 + atom 23 type 1 force = 0.00000641 0.00000641 0.01252467 + atom 24 type 1 force = 0.00000641 -0.00000641 0.01252467 + atom 25 type 1 force = 0.00001237 -0.00000000 0.01253489 + atom 26 type 1 force = -0.00000641 0.00000641 0.01252467 + atom 27 type 1 force = -0.00000641 -0.00000641 0.01252467 + atom 28 type 1 force = 0.00000101 0.00000101 -0.01786049 + atom 29 type 1 force = 0.00000131 0.00000000 -0.01785511 + atom 30 type 1 force = 0.00000101 -0.00000101 -0.01786049 + atom 31 type 1 force = 0.00000000 0.00000131 -0.01785511 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01786867 + atom 33 type 1 force = -0.00000000 -0.00000131 -0.01785511 + atom 34 type 1 force = -0.00000101 0.00000101 -0.01786049 + atom 35 type 1 force = -0.00000131 0.00000000 -0.01785511 + atom 36 type 1 force = -0.00000101 -0.00000101 -0.01786049 + + Total force = 0.065441 Total SCF correction = 0.000028 + Energy error = 8.0E-03 + Gradient error = 1.8E-02 + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1420.7909797730 Ry + energy new = -1420.7990114879 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0473077665 bohr + new conv_thr = 0.0000000179 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999399 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998798 0.0000000000 0 0 0 +Al 0.9999999399 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999399 0.9999999399 0.0000000000 0 0 0 +Al 0.9999999399 1.9999998798 0.0000000000 0 0 0 +Al 1.9999998798 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998798 0.9999999399 0.0000000000 0 0 0 +Al 1.9999998798 1.9999998798 0.0000000000 0 0 0 +Al 0.4999999699 0.4999999699 0.7071067265 0 0 0 +Al 0.4999999699 1.4999999098 0.7071067265 0 0 0 +Al 0.4999999699 2.4999998497 0.7071067265 0 0 0 +Al 1.4999999098 0.4999999699 0.7071067265 0 0 0 +Al 1.4999999098 1.4999999098 0.7071067265 0 0 0 +Al 1.4999999098 2.4999998497 0.7071067265 0 0 0 +Al 2.4999998497 0.4999999699 0.7071067265 0 0 0 +Al 2.4999998497 1.4999999098 0.7071067265 0 0 0 +Al 2.4999998497 2.4999998497 0.7071067265 0 0 0 +Al 0.0000000000 0.0000000000 1.4138557227 0 0 1 +Al 0.0000000000 0.9999999399 1.4137853197 0 0 1 +Al 0.0000000000 1.9999998798 1.4137853197 0 0 1 +Al 0.9999999399 0.0000000000 1.4137853197 0 0 1 +Al 0.9999999399 0.9999999399 1.4138037851 0 0 1 +Al 0.9999999399 1.9999998798 1.4138037851 0 0 1 +Al 1.9999998798 0.0000000000 1.4137853197 0 0 1 +Al 1.9999998798 0.9999999399 1.4138037851 0 0 1 +Al 1.9999998798 1.9999998798 1.4138037851 0 0 1 +Al 0.4999999699 0.4999999699 2.1269491759 0 0 1 +Al 0.4999999699 1.4999999098 2.1267802441 0 0 1 +Al 0.4999999699 2.4999998497 2.1269491759 0 0 1 +Al 1.4999999098 0.4999999699 2.1267802441 0 0 1 +Al 1.4999999098 1.4999999098 2.1271739782 0 0 1 +Al 1.4999999098 2.4999998497 2.1267802441 0 0 1 +Al 2.4999998497 0.4999999699 2.1269491759 0 0 1 +Al 2.4999998497 1.4999999098 2.1267802441 0 0 1 +Al 2.4999998497 2.4999998497 2.1269491759 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.164E-04 0.000E+00 + + total cpu time spent up to now is 136.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 11.0 + + negative rho (up, down): 1.090E-04 0.000E+00 + + total cpu time spent up to now is 138.7 secs + + total energy = -1420.80954282 Ry + estimated scf accuracy < 0.02285155 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.038E-04 0.000E+00 + + total cpu time spent up to now is 140.2 secs + + total energy = -1420.80935517 Ry + estimated scf accuracy < 0.00416809 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.86E-06, avg # of iterations = 7.0 + + negative rho (up, down): 9.277E-05 0.000E+00 + + total cpu time spent up to now is 141.8 secs + + total energy = -1420.80984009 Ry + estimated scf accuracy < 0.00063263 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.86E-07, avg # of iterations = 4.0 + + negative rho (up, down): 6.347E-05 0.000E+00 + + total cpu time spent up to now is 143.2 secs + + total energy = -1420.80984159 Ry + estimated scf accuracy < 0.00021419 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.98E-07, avg # of iterations = 8.0 + + negative rho (up, down): 5.704E-05 0.000E+00 + + total cpu time spent up to now is 144.7 secs + + total energy = -1420.80986344 Ry + estimated scf accuracy < 0.00061173 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.98E-07, avg # of iterations = 6.0 + + negative rho (up, down): 3.900E-05 0.000E+00 + + total cpu time spent up to now is 146.2 secs + + total energy = -1420.80988751 Ry + estimated scf accuracy < 0.00001861 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 6.0 + + negative rho (up, down): 1.542E-05 0.000E+00 + + total cpu time spent up to now is 147.7 secs + + total energy = -1420.80988745 Ry + estimated scf accuracy < 0.00001172 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.253E-05 0.000E+00 + + total cpu time spent up to now is 149.2 secs + + total energy = -1420.80988824 Ry + estimated scf accuracy < 0.00000543 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.03E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.859E-06 0.000E+00 + + total cpu time spent up to now is 150.7 secs + + total energy = -1420.80988827 Ry + estimated scf accuracy < 0.00000561 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.03E-09, avg # of iterations = 7.0 + + negative rho (up, down): 1.301E-07 0.000E+00 + + total cpu time spent up to now is 152.3 secs + + total energy = -1420.80988412 Ry + estimated scf accuracy < 0.00005458 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.03E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.847E-08 0.000E+00 + + total cpu time spent up to now is 153.7 secs + + total energy = -1420.80988410 Ry + estimated scf accuracy < 0.00001361 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.03E-09, avg # of iterations = 1.0 + + negative rho (up, down): 2.431E-08 0.000E+00 + + total cpu time spent up to now is 155.2 secs + + total energy = -1420.80988386 Ry + estimated scf accuracy < 0.00001745 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.03E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.136E-08 0.000E+00 + + total cpu time spent up to now is 156.5 secs + + total energy = -1420.80988574 Ry + estimated scf accuracy < 0.00000484 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.390E-08 0.000E+00 + + total cpu time spent up to now is 158.0 secs + + total energy = -1420.80988556 Ry + estimated scf accuracy < 0.00001208 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.858E-06 0.000E+00 + + total cpu time spent up to now is 159.5 secs + + total energy = -1420.80988589 Ry + estimated scf accuracy < 0.00000127 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.730E-05 0.000E+00 + + total cpu time spent up to now is 160.9 secs + + total energy = -1420.80988642 Ry + estimated scf accuracy < 0.00000191 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.921E-04 0.000E+00 + + total cpu time spent up to now is 162.3 secs + + total energy = -1420.80989043 Ry + estimated scf accuracy < 0.00000229 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-09, avg # of iterations = 6.0 + + negative rho (up, down): 2.459E-04 0.000E+00 + + total cpu time spent up to now is 163.8 secs + + total energy = -1420.80989293 Ry + estimated scf accuracy < 0.00000153 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.484E-04 0.000E+00 + + total cpu time spent up to now is 165.3 secs + + total energy = -1420.80989574 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 5.0 + + negative rho (up, down): 2.116E-04 0.000E+00 + + total cpu time spent up to now is 166.8 secs + + total energy = -1420.80989625 Ry + estimated scf accuracy < 0.00000226 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.508E-04 0.000E+00 + + total cpu time spent up to now is 168.3 secs + + total energy = -1420.80989657 Ry + estimated scf accuracy < 0.00000250 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.321E-04 0.000E+00 + + total cpu time spent up to now is 169.7 secs + + total energy = -1420.80989671 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 5.0 + + negative rho (up, down): 1.390E-04 0.000E+00 + + total cpu time spent up to now is 171.2 secs + + total energy = -1420.80989672 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-11, avg # of iterations = 7.0 + + negative rho (up, down): 1.075E-04 0.000E+00 + + total cpu time spent up to now is 172.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.4344 -9.1007 -8.4347 -8.4345 -8.4345 -8.4342 -7.1166 -7.1164 + -7.1164 -7.1163 -7.0376 -6.4648 -6.4648 -6.4648 -6.4648 -5.1623 + -5.1623 -5.1622 -5.1622 -5.0753 -5.0753 -5.0753 -5.0752 -4.1591 + -3.1435 -3.1435 -3.1434 -3.1434 -2.6088 -2.6088 -2.6088 -2.6087 + -2.2126 -2.2124 -2.2124 -2.2123 -1.8606 -1.3365 -1.3365 -1.3365 + -1.3364 -1.3144 -1.3144 -1.3142 -1.3142 -0.3673 -0.3673 -0.3671 + -0.3671 -0.0950 -0.0950 -0.0948 -0.0948 0.0151 0.0153 0.0153 + 0.0154 0.1599 0.1600 0.1600 0.1600 0.6796 0.6797 0.6797 + 0.6797 + + the Fermi energy is 0.0503 ev + +! total energy = -1420.80989679 Ry + + total all-electron energy = -17481.950034 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.15199360 Ry + internal energy E=F+TS = -1420.65790319 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1564.57706818 Ry + hartree contribution = 809.19283468 Ry + xc contribution = -91.27870310 Ry + ewald contribution = 674.39351322 Ry + one-center paw contrib. = -1248.38847982 Ry + + convergence has been achieved in 24 iterations + + negative rho (up, down): 1.075E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01583361 + atom 2 type 1 force = -0.00000000 0.00000017 0.01582819 + atom 3 type 1 force = 0.00000000 -0.00000017 0.01582819 + atom 4 type 1 force = 0.00000017 0.00000000 0.01582819 + atom 5 type 1 force = -0.00000093 -0.00000093 0.01583039 + atom 6 type 1 force = -0.00000093 0.00000093 0.01583039 + atom 7 type 1 force = -0.00000017 -0.00000000 0.01582819 + atom 8 type 1 force = 0.00000093 -0.00000093 0.01583039 + atom 9 type 1 force = 0.00000093 0.00000093 0.01583039 + atom 10 type 1 force = -0.00000391 -0.00000391 -0.00931814 + atom 11 type 1 force = 0.00000484 -0.00000000 -0.00932873 + atom 12 type 1 force = -0.00000391 0.00000391 -0.00931814 + atom 13 type 1 force = 0.00000000 0.00000484 -0.00932873 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00930788 + atom 15 type 1 force = -0.00000000 -0.00000484 -0.00932873 + atom 16 type 1 force = 0.00000391 -0.00000391 -0.00931814 + atom 17 type 1 force = -0.00000484 0.00000000 -0.00932873 + atom 18 type 1 force = 0.00000391 0.00000391 -0.00931814 + atom 19 type 1 force = 0.00000000 0.00000000 0.01029908 + atom 20 type 1 force = 0.00000000 -0.00001421 0.01033205 + atom 21 type 1 force = -0.00000000 0.00001421 0.01033205 + atom 22 type 1 force = -0.00001421 0.00000000 0.01033205 + atom 23 type 1 force = 0.00000779 0.00000779 0.01032472 + atom 24 type 1 force = 0.00000779 -0.00000779 0.01032472 + atom 25 type 1 force = 0.00001421 0.00000000 0.01033205 + atom 26 type 1 force = -0.00000779 0.00000779 0.01032472 + atom 27 type 1 force = -0.00000779 -0.00000779 0.01032472 + atom 28 type 1 force = 0.00000141 0.00000141 -0.01683644 + atom 29 type 1 force = 0.00000110 0.00000000 -0.01682520 + atom 30 type 1 force = 0.00000141 -0.00000141 -0.01683644 + atom 31 type 1 force = 0.00000000 0.00000110 -0.01682520 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01685213 + atom 33 type 1 force = 0.00000000 -0.00000110 -0.01682520 + atom 34 type 1 force = -0.00000141 0.00000141 -0.01683644 + atom 35 type 1 force = -0.00000110 0.00000000 -0.01682520 + atom 36 type 1 force = -0.00000141 -0.00000141 -0.01683644 + + Total force = 0.059243 Total SCF correction = 0.000113 + Energy error = 1.1E-02 + Gradient error = 1.7E-02 + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1420.7990114879 Ry + energy new = -1420.8098967875 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0709616497 bohr + new conv_thr = 0.0000000169 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999401 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998802 0.0000000000 0 0 0 +Al 0.9999999401 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999401 0.9999999401 0.0000000000 0 0 0 +Al 0.9999999401 1.9999998802 0.0000000000 0 0 0 +Al 1.9999998802 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998802 0.9999999401 0.0000000000 0 0 0 +Al 1.9999998802 1.9999998802 0.0000000000 0 0 0 +Al 0.4999999700 0.4999999700 0.7071067266 0 0 0 +Al 0.4999999700 1.4999999101 0.7071067266 0 0 0 +Al 0.4999999700 2.4999998502 0.7071067266 0 0 0 +Al 1.4999999101 0.4999999700 0.7071067266 0 0 0 +Al 1.4999999101 1.4999999101 0.7071067266 0 0 0 +Al 1.4999999101 2.4999998502 0.7071067266 0 0 0 +Al 2.4999998502 0.4999999700 0.7071067266 0 0 0 +Al 2.4999998502 1.4999999101 0.7071067266 0 0 0 +Al 2.4999998502 2.4999998502 0.7071067266 0 0 0 +Al 0.0000000000 0.0000000000 1.4204325760 0 0 1 +Al 0.0000000000 0.9999999401 1.4203824226 0 0 1 +Al 0.0000000000 1.9999998802 1.4203824226 0 0 1 +Al 0.9999999401 0.0000000000 1.4203824226 0 0 1 +Al 0.9999999401 0.9999999401 1.4203972425 0 0 1 +Al 0.9999999401 1.9999998802 1.4203972425 0 0 1 +Al 1.9999998802 0.0000000000 1.4203824226 0 0 1 +Al 1.9999998802 0.9999999401 1.4203972425 0 0 1 +Al 1.9999998802 1.9999998802 1.4203972425 0 0 1 +Al 0.4999999700 0.4999999700 2.1138143746 0 0 1 +Al 0.4999999700 1.4999999101 2.1136603272 0 0 1 +Al 0.4999999700 2.4999998502 2.1138143746 0 0 1 +Al 1.4999999101 0.4999999700 2.1136603272 0 0 1 +Al 1.4999999101 1.4999999101 2.1140193198 0 0 1 +Al 1.4999999101 2.4999998502 2.1136603272 0 0 1 +Al 2.4999998502 0.4999999700 2.1138143746 0 0 1 +Al 2.4999998502 1.4999999101 2.1136603272 0 0 1 +Al 2.4999998502 2.4999998502 2.1138143746 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.236E-04 0.000E+00 + + total cpu time spent up to now is 175.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 1.063E-04 0.000E+00 + + total cpu time spent up to now is 177.4 secs + + total energy = -1420.82248028 Ry + estimated scf accuracy < 0.03358603 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-05, avg # of iterations = 1.0 + + negative rho (up, down): 9.246E-05 0.000E+00 + + total cpu time spent up to now is 178.9 secs + + total energy = -1420.82212364 Ry + estimated scf accuracy < 0.00626436 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.80E-06, avg # of iterations = 7.0 + + negative rho (up, down): 8.001E-05 0.000E+00 + + total cpu time spent up to now is 180.3 secs + + total energy = -1420.82288742 Ry + estimated scf accuracy < 0.00110712 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-06, avg # of iterations = 4.0 + + negative rho (up, down): 3.547E-05 0.000E+00 + + total cpu time spent up to now is 182.4 secs + + total energy = -1420.82280817 Ry + estimated scf accuracy < 0.00072606 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.72E-07, avg # of iterations = 8.0 + + negative rho (up, down): 2.957E-05 0.000E+00 + + total cpu time spent up to now is 184.0 secs + + total energy = -1420.82290066 Ry + estimated scf accuracy < 0.00160163 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.72E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.641E-05 0.000E+00 + + total cpu time spent up to now is 185.5 secs + + total energy = -1420.82288512 Ry + estimated scf accuracy < 0.00041727 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.86E-07, avg # of iterations = 6.0 + + negative rho (up, down): 7.248E-06 0.000E+00 + + total cpu time spent up to now is 186.9 secs + + total energy = -1420.82293020 Ry + estimated scf accuracy < 0.00005066 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.69E-08, avg # of iterations = 6.0 + + negative rho (up, down): 9.333E-07 0.000E+00 + + total cpu time spent up to now is 188.4 secs + + total energy = -1420.82290916 Ry + estimated scf accuracy < 0.00027191 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.69E-08, avg # of iterations = 6.0 + + negative rho (up, down): 1.427E-07 0.000E+00 + + total cpu time spent up to now is 189.8 secs + + total energy = -1420.82291976 Ry + estimated scf accuracy < 0.00001194 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-08, avg # of iterations = 6.0 + + total cpu time spent up to now is 191.2 secs + + total energy = -1420.82291993 Ry + estimated scf accuracy < 0.00002112 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-08, avg # of iterations = 6.0 + + total cpu time spent up to now is 192.7 secs + + total energy = -1420.82291886 Ry + estimated scf accuracy < 0.00004757 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-08, avg # of iterations = 1.0 + + total cpu time spent up to now is 194.1 secs + + total energy = -1420.82291332 Ry + estimated scf accuracy < 0.00007317 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 195.5 secs + + total energy = -1420.82291210 Ry + estimated scf accuracy < 0.00002199 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-08, avg # of iterations = 6.0 + + negative rho (up, down): 1.633E-06 0.000E+00 + + total cpu time spent up to now is 197.3 secs + + total energy = -1420.82291713 Ry + estimated scf accuracy < 0.00000388 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.59E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.644E-06 0.000E+00 + + total cpu time spent up to now is 198.9 secs + + total energy = -1420.82292610 Ry + estimated scf accuracy < 0.00000587 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.59E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.433E-04 0.000E+00 + + total cpu time spent up to now is 200.4 secs + + total energy = -1420.82293100 Ry + estimated scf accuracy < 0.00000226 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-09, avg # of iterations = 10.0 + + negative rho (up, down): 1.231E-04 0.000E+00 + + total cpu time spent up to now is 202.1 secs + + total energy = -1420.82292901 Ry + estimated scf accuracy < 0.00001537 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.741E-04 0.000E+00 + + total cpu time spent up to now is 203.6 secs + + total energy = -1420.82292922 Ry + estimated scf accuracy < 0.00000935 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.396E-04 0.000E+00 + + total cpu time spent up to now is 205.0 secs + + total energy = -1420.82293231 Ry + estimated scf accuracy < 0.00002357 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-09, avg # of iterations = 7.0 + + negative rho (up, down): 3.665E-04 0.000E+00 + + total cpu time spent up to now is 206.6 secs + + total energy = -1420.82293715 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.03E-10, avg # of iterations = 8.0 + + negative rho (up, down): 2.884E-04 0.000E+00 + + total cpu time spent up to now is 208.3 secs + + total energy = -1420.82293973 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.03E-10, avg # of iterations = 7.0 + + negative rho (up, down): 1.550E-04 0.000E+00 + + total cpu time spent up to now is 209.8 secs + + total energy = -1420.82294068 Ry + estimated scf accuracy < 0.00000119 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.03E-10, avg # of iterations = 6.0 + + negative rho (up, down): 1.295E-04 0.000E+00 + + total cpu time spent up to now is 211.3 secs + + total energy = -1420.82294075 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.15E-11, avg # of iterations = 9.0 + + negative rho (up, down): 1.119E-04 0.000E+00 + + total cpu time spent up to now is 212.9 secs + + total energy = -1420.82294065 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.15E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.026E-04 0.000E+00 + + total cpu time spent up to now is 214.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.4418 -9.1327 -8.4421 -8.4419 -8.4419 -8.4417 -7.1489 -7.1488 + -7.1488 -7.1486 -7.0026 -6.4725 -6.4725 -6.4724 -6.4724 -5.1955 + -5.1955 -5.1955 -5.1955 -5.0408 -5.0407 -5.0407 -5.0407 -4.1255 + -3.1092 -3.1092 -3.1092 -3.1092 -2.6170 -2.6169 -2.6169 -2.6169 + -2.1796 -2.1794 -2.1794 -2.1793 -1.8254 -1.3708 -1.3707 -1.3707 + -1.3707 -1.3238 -1.3238 -1.3235 -1.3235 -0.3418 -0.3418 -0.3416 + -0.3416 -0.1366 -0.1366 -0.1365 -0.1365 0.0462 0.0464 0.0464 + 0.0465 0.1598 0.1598 0.1598 0.1598 0.7132 0.7132 0.7132 + 0.7133 + + the Fermi energy is 0.0557 ev + +! total energy = -1420.82294075 Ry + + total all-electron energy = -17481.963078 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.15530431 Ry + internal energy E=F+TS = -1420.66763644 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1572.32691459 Ry + hartree contribution = 813.13301144 Ry + xc contribution = -91.37348369 Ry + ewald contribution = 678.29966963 Ry + one-center paw contrib. = -1248.39991923 Ry + + convergence has been achieved in 25 iterations + + negative rho (up, down): 1.026E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01765252 + atom 2 type 1 force = -0.00000000 0.00000033 0.01764939 + atom 3 type 1 force = 0.00000000 -0.00000033 0.01764939 + atom 4 type 1 force = 0.00000033 0.00000000 0.01764939 + atom 5 type 1 force = -0.00000057 -0.00000057 0.01765065 + atom 6 type 1 force = -0.00000057 0.00000057 0.01765065 + atom 7 type 1 force = -0.00000033 -0.00000000 0.01764939 + atom 8 type 1 force = 0.00000057 -0.00000057 0.01765065 + atom 9 type 1 force = 0.00000057 0.00000057 0.01765065 + atom 10 type 1 force = -0.00000298 -0.00000298 -0.00975743 + atom 11 type 1 force = 0.00000402 -0.00000000 -0.00976682 + atom 12 type 1 force = -0.00000298 0.00000298 -0.00975743 + atom 13 type 1 force = 0.00000000 0.00000402 -0.00976682 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00974867 + atom 15 type 1 force = 0.00000000 -0.00000402 -0.00976682 + atom 16 type 1 force = 0.00000298 -0.00000298 -0.00975743 + atom 17 type 1 force = -0.00000402 0.00000000 -0.00976682 + atom 18 type 1 force = 0.00000298 0.00000298 -0.00975743 + atom 19 type 1 force = 0.00000000 0.00000000 0.00722461 + atom 20 type 1 force = -0.00000000 -0.00001581 0.00724844 + atom 21 type 1 force = 0.00000000 0.00001581 0.00724844 + atom 22 type 1 force = -0.00001581 0.00000000 0.00724844 + atom 23 type 1 force = 0.00000887 0.00000887 0.00724378 + atom 24 type 1 force = 0.00000887 -0.00000887 0.00724378 + atom 25 type 1 force = 0.00001581 0.00000000 0.00724844 + atom 26 type 1 force = -0.00000887 0.00000887 0.00724378 + atom 27 type 1 force = -0.00000887 -0.00000887 0.00724378 + atom 28 type 1 force = 0.00000123 0.00000123 -0.01513863 + atom 29 type 1 force = 0.00000098 0.00000000 -0.01512092 + atom 30 type 1 force = 0.00000123 -0.00000123 -0.01513863 + atom 31 type 1 force = -0.00000000 0.00000098 -0.01512092 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01516229 + atom 33 type 1 force = 0.00000000 -0.00000098 -0.01512092 + atom 34 type 1 force = -0.00000123 0.00000123 -0.01513863 + atom 35 type 1 force = -0.00000098 0.00000000 -0.01512092 + atom 36 type 1 force = -0.00000123 -0.00000123 -0.01513863 + + Total force = 0.050333 Total SCF correction = 0.000023 + Energy error = 1.3E-02 + Gradient error = 1.5E-02 + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1420.8098967875 Ry + energy new = -1420.8229407497 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1064424745 bohr + new conv_thr = 0.0000000152 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999418 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998836 0.0000000000 0 0 0 +Al 0.9999999418 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999418 0.9999999418 0.0000000000 0 0 0 +Al 0.9999999418 1.9999998836 0.0000000000 0 0 0 +Al 1.9999998836 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998836 0.9999999418 0.0000000000 0 0 0 +Al 1.9999998836 1.9999998836 0.0000000000 0 0 0 +Al 0.4999999708 0.4999999708 0.7071067278 0 0 0 +Al 0.4999999708 1.4999999126 0.7071067278 0 0 0 +Al 0.4999999708 2.4999998544 0.7071067278 0 0 0 +Al 1.4999999126 0.4999999708 0.7071067278 0 0 0 +Al 1.4999999126 1.4999999126 0.7071067278 0 0 0 +Al 1.4999999126 2.4999998544 0.7071067278 0 0 0 +Al 2.4999998544 0.4999999708 0.7071067278 0 0 0 +Al 2.4999998544 1.4999999126 0.7071067278 0 0 0 +Al 2.4999998544 2.4999998544 0.7071067278 0 0 0 +Al 0.0000000000 0.0000000000 1.4027004093 0 0 1 +Al 0.0000000000 0.9999999418 1.4025805530 0 0 1 +Al 0.0000000000 1.9999998836 1.4025805530 0 0 1 +Al 0.9999999418 0.0000000000 1.4025805530 0 0 1 +Al 0.9999999418 0.9999999418 1.4026293731 0 0 1 +Al 0.9999999418 1.9999998836 1.4026293731 0 0 1 +Al 1.9999998836 0.0000000000 1.4025805530 0 0 1 +Al 1.9999998836 0.9999999418 1.4026293731 0 0 1 +Al 1.9999998836 1.9999998836 1.4026293731 0 0 1 +Al 0.4999999708 0.4999999708 2.0942553892 0 0 1 +Al 0.4999999708 1.4999999126 2.0942353550 0 0 1 +Al 0.4999999708 2.4999998544 2.0942553892 0 0 1 +Al 1.4999999126 0.4999999708 2.0942353550 0 0 1 +Al 1.4999999126 1.4999999126 2.0942873322 0 0 1 +Al 1.4999999126 2.4999998544 2.0942353550 0 0 1 +Al 2.4999998544 0.4999999708 2.0942553892 0 0 1 +Al 2.4999998544 1.4999999126 2.0942353550 0 0 1 +Al 2.4999998544 2.4999998544 2.0942553892 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.528E-04 0.000E+00 + + total cpu time spent up to now is 217.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 11.0 + + negative rho (up, down): 9.628E-05 0.000E+00 + + total cpu time spent up to now is 219.3 secs + + total energy = -1420.82895440 Ry + estimated scf accuracy < 0.06108119 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.66E-05, avg # of iterations = 1.0 + + negative rho (up, down): 6.751E-05 0.000E+00 + + total cpu time spent up to now is 220.7 secs + + total energy = -1420.82966784 Ry + estimated scf accuracy < 0.00864100 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.00E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.822E-05 0.000E+00 + + total cpu time spent up to now is 222.2 secs + + total energy = -1420.83036313 Ry + estimated scf accuracy < 0.00040437 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.74E-07, avg # of iterations = 7.0 + + negative rho (up, down): 2.955E-05 0.000E+00 + + total cpu time spent up to now is 224.0 secs + + total energy = -1420.83064638 Ry + estimated scf accuracy < 0.00186801 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.74E-07, avg # of iterations = 2.0 + + negative rho (up, down): 7.387E-06 0.000E+00 + + total cpu time spent up to now is 225.4 secs + + total energy = -1420.83060491 Ry + estimated scf accuracy < 0.00030369 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.81E-07, avg # of iterations = 5.0 + + negative rho (up, down): 3.173E-06 0.000E+00 + + total cpu time spent up to now is 226.8 secs + + total energy = -1420.83074002 Ry + estimated scf accuracy < 0.00090051 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.81E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.357E-06 0.000E+00 + + total cpu time spent up to now is 228.2 secs + + total energy = -1420.83073265 Ry + estimated scf accuracy < 0.00069484 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.81E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.680E-06 0.000E+00 + + total cpu time spent up to now is 229.7 secs + + total energy = -1420.83072564 Ry + estimated scf accuracy < 0.00059959 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.81E-07, avg # of iterations = 1.0 + + negative rho (up, down): 6.992E-08 0.000E+00 + + total cpu time spent up to now is 231.1 secs + + total energy = -1420.83067467 Ry + estimated scf accuracy < 0.00052065 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.81E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 232.5 secs + + total energy = -1420.83067186 Ry + estimated scf accuracy < 0.00009768 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.04E-08, avg # of iterations = 4.0 + + total cpu time spent up to now is 233.9 secs + + total energy = -1420.83067630 Ry + estimated scf accuracy < 0.00002491 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.31E-08, avg # of iterations = 5.0 + + total cpu time spent up to now is 235.4 secs + + total energy = -1420.83067994 Ry + estimated scf accuracy < 0.00002268 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.10E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 236.8 secs + + total energy = -1420.83067215 Ry + estimated scf accuracy < 0.00005813 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.10E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 238.2 secs + + total energy = -1420.83067960 Ry + estimated scf accuracy < 0.00000404 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.74E-09, avg # of iterations = 6.0 + + negative rho (up, down): 2.342E-07 0.000E+00 + + total cpu time spent up to now is 239.7 secs + + total energy = -1420.83068071 Ry + estimated scf accuracy < 0.00000337 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.12E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.114E-05 0.000E+00 + + total cpu time spent up to now is 241.7 secs + + total energy = -1420.83067736 Ry + estimated scf accuracy < 0.00000797 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.12E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.331E-04 0.000E+00 + + total cpu time spent up to now is 243.1 secs + + total energy = -1420.83068607 Ry + estimated scf accuracy < 0.00000242 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.24E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.686E-04 0.000E+00 + + total cpu time spent up to now is 244.7 secs + + total energy = -1420.83069646 Ry + estimated scf accuracy < 0.00001229 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.24E-09, avg # of iterations = 4.0 + + negative rho (up, down): 5.059E-04 0.000E+00 + + total cpu time spent up to now is 246.3 secs + + total energy = -1420.83070378 Ry + estimated scf accuracy < 0.00000052 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.79E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.522E-04 0.000E+00 + + total cpu time spent up to now is 248.0 secs + + total energy = -1420.83070407 Ry + estimated scf accuracy < 0.00001079 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.79E-10, avg # of iterations = 7.0 + + negative rho (up, down): 3.116E-04 0.000E+00 + + total cpu time spent up to now is 249.6 secs + + total energy = -1420.83070674 Ry + estimated scf accuracy < 0.00000177 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.79E-10, avg # of iterations = 5.0 + + negative rho (up, down): 2.180E-04 0.000E+00 + + total cpu time spent up to now is 251.2 secs + + total energy = -1420.83070673 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.25E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.520E-04 0.000E+00 + + total cpu time spent up to now is 252.6 secs + + total energy = -1420.83070657 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.68E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.312E-04 0.000E+00 + + total cpu time spent up to now is 254.2 secs + + total energy = -1420.83070657 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.53E-11, avg # of iterations = 6.0 + + negative rho (up, down): 9.019E-05 0.000E+00 + + total cpu time spent up to now is 255.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.4921 -9.1200 -8.4926 -8.4925 -8.4925 -8.4924 -7.1365 -7.1365 + -7.1365 -7.1364 -7.0066 -6.5238 -6.5238 -6.5238 -6.5238 -5.1836 + -5.1836 -5.1836 -5.1836 -5.0456 -5.0456 -5.0456 -5.0456 -4.0837 + -3.1156 -3.1156 -3.1156 -3.1156 -2.6712 -2.6711 -2.6711 -2.6711 + -2.1388 -2.1388 -2.1388 -2.1388 -1.7821 -1.3803 -1.3803 -1.3803 + -1.3803 -1.3597 -1.3597 -1.3597 -1.3596 -0.3287 -0.3287 -0.3286 + -0.3286 -0.1241 -0.1241 -0.1240 -0.1240 0.0905 0.0905 0.0905 + 0.0905 0.1360 0.1360 0.1360 0.1360 0.7095 0.7096 0.7096 + 0.7096 + + the Fermi energy is 0.0693 ev + +! total energy = -1420.83070666 Ry + + total all-electron energy = -17481.970844 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.16464620 Ry + internal energy E=F+TS = -1420.66606045 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1590.56437243 Ry + hartree contribution = 822.31094744 Ry + xc contribution = -91.49868320 Ry + ewald contribution = 687.50437870 Ry + one-center paw contrib. = -1248.41833096 Ry + + convergence has been achieved in 25 iterations + + negative rho (up, down): 9.019E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01884253 + atom 2 type 1 force = 0.00000000 0.00000034 0.01883670 + atom 3 type 1 force = -0.00000000 -0.00000034 0.01883670 + atom 4 type 1 force = 0.00000034 0.00000000 0.01883670 + atom 5 type 1 force = -0.00000052 -0.00000052 0.01883938 + atom 6 type 1 force = -0.00000052 0.00000052 0.01883938 + atom 7 type 1 force = -0.00000034 0.00000000 0.01883670 + atom 8 type 1 force = 0.00000052 -0.00000052 0.01883938 + atom 9 type 1 force = 0.00000052 0.00000052 0.01883938 + atom 10 type 1 force = -0.00000421 -0.00000421 -0.01183408 + atom 11 type 1 force = 0.00000621 -0.00000000 -0.01183806 + atom 12 type 1 force = -0.00000421 0.00000421 -0.01183408 + atom 13 type 1 force = 0.00000000 0.00000621 -0.01183806 + atom 14 type 1 force = 0.00000000 0.00000000 -0.01183123 + atom 15 type 1 force = 0.00000000 -0.00000621 -0.01183806 + atom 16 type 1 force = 0.00000421 -0.00000421 -0.01183408 + atom 17 type 1 force = -0.00000621 0.00000000 -0.01183806 + atom 18 type 1 force = 0.00000421 0.00000421 -0.01183408 + atom 19 type 1 force = 0.00000000 0.00000000 0.00896824 + atom 20 type 1 force = 0.00000000 -0.00000400 0.00903054 + atom 21 type 1 force = -0.00000000 0.00000400 0.00903054 + atom 22 type 1 force = -0.00000400 0.00000000 0.00903054 + atom 23 type 1 force = 0.00000233 0.00000233 0.00900533 + atom 24 type 1 force = 0.00000233 -0.00000233 0.00900533 + atom 25 type 1 force = 0.00000400 0.00000000 0.00903054 + atom 26 type 1 force = -0.00000233 0.00000233 0.00900533 + atom 27 type 1 force = -0.00000233 -0.00000233 0.00900533 + atom 28 type 1 force = 0.00000360 0.00000360 -0.01601553 + atom 29 type 1 force = -0.00000459 0.00000000 -0.01601423 + atom 30 type 1 force = 0.00000360 -0.00000360 -0.01601553 + atom 31 type 1 force = 0.00000000 -0.00000459 -0.01601423 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01601978 + atom 33 type 1 force = -0.00000000 0.00000459 -0.01601423 + atom 34 type 1 force = -0.00000360 0.00000360 -0.01601553 + atom 35 type 1 force = 0.00000459 -0.00000000 -0.01601423 + atom 36 type 1 force = -0.00000360 -0.00000360 -0.01601553 + + Total force = 0.055131 Total SCF correction = 0.000131 + Energy error = 7.8E-03 + Gradient error = 1.6E-02 + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1420.8229407497 Ry + energy new = -1420.8307066566 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.805 + new trust radius = 0.1596637118 bohr + new conv_thr = 0.0000000160 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999437 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998874 0.0000000000 0 0 0 +Al 0.9999999437 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999437 0.9999999437 0.0000000000 0 0 0 +Al 0.9999999437 1.9999998874 0.0000000000 0 0 0 +Al 1.9999998874 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998874 0.9999999437 0.0000000000 0 0 0 +Al 1.9999998874 1.9999998874 0.0000000000 0 0 0 +Al 0.4999999718 0.4999999718 0.7071067292 0 0 0 +Al 0.4999999718 1.4999999155 0.7071067292 0 0 0 +Al 0.4999999718 2.4999998592 0.7071067292 0 0 0 +Al 1.4999999155 0.4999999718 0.7071067292 0 0 0 +Al 1.4999999155 1.4999999155 0.7071067292 0 0 0 +Al 1.4999999155 2.4999998592 0.7071067292 0 0 0 +Al 2.4999998592 0.4999999718 0.7071067292 0 0 0 +Al 2.4999998592 1.4999999155 0.7071067292 0 0 0 +Al 2.4999998592 2.4999998592 0.7071067292 0 0 0 +Al 0.0000000000 0.0000000000 1.3879328561 0 0 1 +Al 0.0000000000 0.9999999437 1.3877580215 0 0 1 +Al 0.0000000000 1.9999998874 1.3877580215 0 0 1 +Al 0.9999999437 0.0000000000 1.3877580215 0 0 1 +Al 0.9999999437 0.9999999437 1.3878371098 0 0 1 +Al 0.9999999437 1.9999998874 1.3878371098 0 0 1 +Al 1.9999998874 0.0000000000 1.3877580215 0 0 1 +Al 1.9999998874 0.9999999437 1.3878371098 0 0 1 +Al 1.9999998874 1.9999998874 1.3878371098 0 0 1 +Al 0.4999999718 0.4999999718 2.0648526081 0 0 1 +Al 0.4999999718 1.4999999155 2.0649832202 0 0 1 +Al 0.4999999718 2.4999998592 2.0648526081 0 0 1 +Al 1.4999999155 0.4999999718 2.0649832202 0 0 1 +Al 1.4999999155 1.4999999155 2.0646893508 0 0 1 +Al 1.4999999155 2.4999998592 2.0649832202 0 0 1 +Al 2.4999998592 0.4999999718 2.0648526081 0 0 1 +Al 2.4999998592 1.4999999155 2.0649832202 0 0 1 +Al 2.4999998592 2.4999998592 2.0648526081 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 2.448E-04 0.000E+00 + + total cpu time spent up to now is 258.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 1.092E-04 0.000E+00 + + total cpu time spent up to now is 260.6 secs + + total energy = -1420.84525474 Ry + estimated scf accuracy < 0.07110429 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.58E-05, avg # of iterations = 1.0 + + negative rho (up, down): 5.196E-05 0.000E+00 + + total cpu time spent up to now is 262.0 secs + + total energy = -1420.84586313 Ry + estimated scf accuracy < 0.01051314 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.73E-06, avg # of iterations = 2.0 + + negative rho (up, down): 2.035E-05 0.000E+00 + + total cpu time spent up to now is 263.5 secs + + total energy = -1420.84649371 Ry + estimated scf accuracy < 0.00079718 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.38E-07, avg # of iterations = 6.0 + + negative rho (up, down): 8.527E-06 0.000E+00 + + total cpu time spent up to now is 265.1 secs + + total energy = -1420.84687936 Ry + estimated scf accuracy < 0.00122885 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.38E-07, avg # of iterations = 1.0 + + negative rho (up, down): 8.078E-07 0.000E+00 + + total cpu time spent up to now is 266.5 secs + + total energy = -1420.84680493 Ry + estimated scf accuracy < 0.00038946 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-07, avg # of iterations = 4.0 + + total cpu time spent up to now is 268.0 secs + + total energy = -1420.84685971 Ry + estimated scf accuracy < 0.00014883 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 269.5 secs + + total energy = -1420.84684234 Ry + estimated scf accuracy < 0.00015181 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 270.9 secs + + total energy = -1420.84680603 Ry + estimated scf accuracy < 0.00009611 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.90E-08, avg # of iterations = 3.0 + + total cpu time spent up to now is 272.4 secs + + total energy = -1420.84682346 Ry + estimated scf accuracy < 0.00005784 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.36E-08, avg # of iterations = 1.0 + + total cpu time spent up to now is 273.8 secs + + total energy = -1420.84683741 Ry + estimated scf accuracy < 0.00002130 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.97E-08, avg # of iterations = 6.0 + + total cpu time spent up to now is 275.4 secs + + total energy = -1420.84683263 Ry + estimated scf accuracy < 0.00022453 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.97E-08, avg # of iterations = 3.0 + + negative rho (up, down): 3.091E-04 0.000E+00 + + total cpu time spent up to now is 276.9 secs + + total energy = -1420.84683528 Ry + estimated scf accuracy < 0.00004720 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.97E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.793E-03 0.000E+00 + + total cpu time spent up to now is 278.3 secs + + total energy = -1420.84686339 Ry + estimated scf accuracy < 0.00004013 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.97E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.692E-03 0.000E+00 + + total cpu time spent up to now is 279.8 secs + + total energy = -1420.84688139 Ry + estimated scf accuracy < 0.00000668 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.19E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.231E-03 0.000E+00 + + total cpu time spent up to now is 281.4 secs + + total energy = -1420.84689274 Ry + estimated scf accuracy < 0.00004342 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.19E-09, avg # of iterations = 4.0 + + negative rho (up, down): 8.697E-04 0.000E+00 + + total cpu time spent up to now is 283.0 secs + + total energy = -1420.84689783 Ry + estimated scf accuracy < 0.00000073 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.80E-10, avg # of iterations = 6.0 + + negative rho (up, down): 6.248E-04 0.000E+00 + + total cpu time spent up to now is 284.7 secs + + total energy = -1420.84689867 Ry + estimated scf accuracy < 0.00000600 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.80E-10, avg # of iterations = 5.0 + + negative rho (up, down): 2.890E-04 0.000E+00 + + total cpu time spent up to now is 286.3 secs + + total energy = -1420.84689931 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.48E-11, avg # of iterations = 5.0 + + negative rho (up, down): 2.268E-04 0.000E+00 + + total cpu time spent up to now is 288.0 secs + + total energy = -1420.84689935 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.48E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.556E-04 0.000E+00 + + total cpu time spent up to now is 289.6 secs + + total energy = -1420.84689919 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.48E-11, avg # of iterations = 4.0 + + negative rho (up, down): 1.242E-04 0.000E+00 + + total cpu time spent up to now is 291.1 secs + + total energy = -1420.84689910 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.48E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.050E-04 0.000E+00 + + total cpu time spent up to now is 292.5 secs + + total energy = -1420.84689907 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.03E-11, avg # of iterations = 4.0 + + negative rho (up, down): 9.914E-05 0.000E+00 + + total cpu time spent up to now is 294.0 secs + + total energy = -1420.84689907 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.03E-11, avg # of iterations = 1.0 + + negative rho (up, down): 8.573E-05 0.000E+00 + + total cpu time spent up to now is 295.4 secs + + total energy = -1420.84689908 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.99E-11, avg # of iterations = 2.0 + + negative rho (up, down): 8.275E-05 0.000E+00 + + total cpu time spent up to now is 296.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.5482 -9.1212 -8.5492 -8.5491 -8.5491 -8.5491 -7.1386 -7.1384 + -7.1384 -7.1382 -6.9826 -6.5816 -6.5816 -6.5816 -6.5816 -5.1866 + -5.1866 -5.1866 -5.1866 -5.0229 -5.0228 -5.0228 -5.0227 -4.0150 + -3.0949 -3.0949 -3.0949 -3.0949 -2.7327 -2.7327 -2.7327 -2.7327 + -2.0720 -2.0719 -2.0718 -2.0717 -1.7065 -1.4463 -1.4463 -1.4462 + -1.4462 -1.3641 -1.3641 -1.3641 -1.3640 -0.3117 -0.3117 -0.3116 + -0.3116 -0.1321 -0.1321 -0.1318 -0.1318 0.1285 0.1285 0.1286 + 0.1286 0.1643 0.1645 0.1645 0.1646 0.7331 0.7332 0.7332 + 0.7332 + + the Fermi energy is 0.0901 ev + +! total energy = -1420.84689914 Ry + + total all-electron energy = -17481.987036 Ry + estimated scf accuracy < 2.5E-09 Ry + smearing contrib. (-TS) = -0.16847538 Ry + internal energy E=F+TS = -1420.67842376 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1615.29649097 Ry + hartree contribution = 834.80134993 Ry + xc contribution = -91.70390243 Ry + ewald contribution = 699.97043018 Ry + one-center paw contrib. = -1248.44981046 Ry + + convergence has been achieved in 25 iterations + + negative rho (up, down): 8.275E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02143554 + atom 2 type 1 force = -0.00000000 0.00000020 0.02142589 + atom 3 type 1 force = 0.00000000 -0.00000020 0.02142589 + atom 4 type 1 force = 0.00000020 0.00000000 0.02142589 + atom 5 type 1 force = -0.00000018 -0.00000018 0.02143071 + atom 6 type 1 force = -0.00000018 0.00000018 0.02143071 + atom 7 type 1 force = -0.00000020 -0.00000000 0.02142589 + atom 8 type 1 force = 0.00000018 -0.00000018 0.02143071 + atom 9 type 1 force = 0.00000018 0.00000018 0.02143071 + atom 10 type 1 force = -0.00000564 -0.00000564 -0.01456922 + atom 11 type 1 force = 0.00000903 0.00000000 -0.01456821 + atom 12 type 1 force = -0.00000564 0.00000564 -0.01456922 + atom 13 type 1 force = 0.00000000 0.00000903 -0.01456821 + atom 14 type 1 force = 0.00000000 0.00000000 -0.01457228 + atom 15 type 1 force = 0.00000000 -0.00000903 -0.01456821 + atom 16 type 1 force = 0.00000564 -0.00000564 -0.01456922 + atom 17 type 1 force = -0.00000903 -0.00000000 -0.01456821 + atom 18 type 1 force = 0.00000564 0.00000564 -0.01456922 + atom 19 type 1 force = 0.00000000 0.00000000 0.00872494 + atom 20 type 1 force = 0.00000000 0.00001252 0.00883240 + atom 21 type 1 force = -0.00000000 -0.00001252 0.00883240 + atom 22 type 1 force = 0.00001252 -0.00000000 0.00883240 + atom 23 type 1 force = -0.00000744 -0.00000744 0.00878107 + atom 24 type 1 force = -0.00000744 0.00000744 0.00878107 + atom 25 type 1 force = -0.00001252 0.00000000 0.00883240 + atom 26 type 1 force = 0.00000744 -0.00000744 0.00878107 + atom 27 type 1 force = 0.00000744 0.00000744 0.00878107 + atom 28 type 1 force = 0.00000602 0.00000602 -0.01564990 + atom 29 type 1 force = -0.00001182 0.00000000 -0.01567379 + atom 30 type 1 force = 0.00000602 -0.00000602 -0.01564990 + atom 31 type 1 force = -0.00000000 -0.00001182 -0.01567379 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01562402 + atom 33 type 1 force = 0.00000000 0.00001182 -0.01567379 + atom 34 type 1 force = -0.00000602 0.00000602 -0.01564990 + atom 35 type 1 force = 0.00001182 0.00000000 -0.01567379 + atom 36 type 1 force = -0.00000602 -0.00000602 -0.01564990 + + Total force = 0.053880 Total SCF correction = 0.000003 + Energy error = 1.6E-02 + Gradient error = 1.6E-02 + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1420.8307066566 Ry + energy new = -1420.8468991383 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2394955677 bohr + new conv_thr = 0.0000000157 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999466 0.0000000000 0 0 0 +Al 0.0000000000 1.9999998931 0.0000000000 0 0 0 +Al 0.9999999466 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999466 0.9999999466 0.0000000000 0 0 0 +Al 0.9999999466 1.9999998931 0.0000000000 0 0 0 +Al 1.9999998931 0.0000000000 0.0000000000 0 0 0 +Al 1.9999998931 0.9999999466 0.0000000000 0 0 0 +Al 1.9999998931 1.9999998931 0.0000000000 0 0 0 +Al 0.4999999732 0.4999999732 0.7071067312 0 0 0 +Al 0.4999999732 1.4999999198 0.7071067312 0 0 0 +Al 0.4999999732 2.4999998664 0.7071067312 0 0 0 +Al 1.4999999198 0.4999999732 0.7071067312 0 0 0 +Al 1.4999999198 1.4999999198 0.7071067312 0 0 0 +Al 1.4999999198 2.4999998664 0.7071067312 0 0 0 +Al 2.4999998664 0.4999999732 0.7071067312 0 0 0 +Al 2.4999998664 1.4999999198 0.7071067312 0 0 0 +Al 2.4999998664 2.4999998664 0.7071067312 0 0 0 +Al 0.0000000000 0.0000000000 1.3656458195 0 0 1 +Al 0.0000000000 0.9999999466 1.3654012329 0 0 1 +Al 0.0000000000 1.9999998931 1.3654012329 0 0 1 +Al 0.9999999466 0.0000000000 1.3654012329 0 0 1 +Al 0.9999999466 0.9999999466 1.3655183575 0 0 1 +Al 0.9999999466 1.9999998931 1.3655183575 0 0 1 +Al 1.9999998931 0.0000000000 1.3654012329 0 0 1 +Al 1.9999998931 0.9999999466 1.3655183575 0 0 1 +Al 1.9999998931 1.9999998931 1.3655183575 0 0 1 +Al 0.4999999732 0.4999999732 2.0207406339 0 0 1 +Al 0.4999999732 1.4999999198 2.0210906387 0 0 1 +Al 0.4999999732 2.4999998664 2.0207406339 0 0 1 +Al 1.4999999198 0.4999999732 2.0210906387 0 0 1 +Al 1.4999999198 1.4999999198 2.0202923788 0 0 1 +Al 1.4999999198 2.4999998664 2.0210906387 0 0 1 +Al 2.4999998664 0.4999999732 2.0207406339 0 0 1 +Al 2.4999998664 1.4999999198 2.0210906387 0 0 1 +Al 2.4999998664 2.4999998664 2.0207406339 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.767E-04 0.000E+00 + + total cpu time spent up to now is 299.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 1.528E-04 0.000E+00 + + total cpu time spent up to now is 302.1 secs + + total energy = -1420.86589578 Ry + estimated scf accuracy < 0.17660614 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.64E-04, avg # of iterations = 1.0 + + negative rho (up, down): 5.101E-05 0.000E+00 + + total cpu time spent up to now is 303.5 secs + + total energy = -1420.86739666 Ry + estimated scf accuracy < 0.02638333 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.44E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.595E-05 0.000E+00 + + total cpu time spent up to now is 305.0 secs + + total energy = -1420.86913594 Ry + estimated scf accuracy < 0.00172262 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-06, avg # of iterations = 5.0 + + negative rho (up, down): 2.246E-06 0.000E+00 + + total cpu time spent up to now is 306.6 secs + + total energy = -1420.86981720 Ry + estimated scf accuracy < 0.00284610 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-06, avg # of iterations = 2.0 + + negative rho (up, down): 5.112E-08 0.000E+00 + + total cpu time spent up to now is 308.1 secs + + total energy = -1420.86995798 Ry + estimated scf accuracy < 0.00023154 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.14E-07, avg # of iterations = 5.0 + + total cpu time spent up to now is 309.6 secs + + total energy = -1420.86997132 Ry + estimated scf accuracy < 0.00027083 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.14E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 311.0 secs + + total energy = -1420.86994291 Ry + estimated scf accuracy < 0.00012726 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 312.5 secs + + total energy = -1420.86987370 Ry + estimated scf accuracy < 0.00024553 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 313.9 secs + + total energy = -1420.86992382 Ry + estimated scf accuracy < 0.00011979 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 315.4 secs + + total energy = -1420.86990222 Ry + estimated scf accuracy < 0.00012802 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-07, avg # of iterations = 4.0 + + negative rho (up, down): 1.155E-04 0.000E+00 + + total cpu time spent up to now is 316.9 secs + + total energy = -1420.86993582 Ry + estimated scf accuracy < 0.00033016 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.125E-03 0.000E+00 + + total cpu time spent up to now is 318.2 secs + + total energy = -1420.86991902 Ry + estimated scf accuracy < 0.00022086 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-07, avg # of iterations = 2.0 + + negative rho (up, down): 2.486E-03 0.000E+00 + + total cpu time spent up to now is 319.6 secs + + total energy = -1420.86999217 Ry + estimated scf accuracy < 0.00002253 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.005E-03 0.000E+00 + + total cpu time spent up to now is 321.1 secs + + total energy = -1420.87002167 Ry + estimated scf accuracy < 0.00005557 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-08, avg # of iterations = 5.0 + + negative rho (up, down): 3.647E-03 0.000E+00 + + total cpu time spent up to now is 322.6 secs + + total energy = -1420.87003253 Ry + estimated scf accuracy < 0.00002054 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.90E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.863E-03 0.000E+00 + + total cpu time spent up to now is 324.0 secs + + total energy = -1420.87004344 Ry + estimated scf accuracy < 0.00001024 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.48E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.280E-03 0.000E+00 + + total cpu time spent up to now is 325.7 secs + + total energy = -1420.87004170 Ry + estimated scf accuracy < 0.00008068 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.48E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.081E-03 0.000E+00 + + total cpu time spent up to now is 327.2 secs + + total energy = -1420.87004916 Ry + estimated scf accuracy < 0.00000103 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.58E-10, avg # of iterations = 5.0 + + negative rho (up, down): 6.211E-04 0.000E+00 + + total cpu time spent up to now is 328.9 secs + + total energy = -1420.87004841 Ry + estimated scf accuracy < 0.00000406 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.58E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.034E-04 0.000E+00 + + total cpu time spent up to now is 330.4 secs + + total energy = -1420.87004799 Ry + estimated scf accuracy < 0.00000059 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.49E-10, avg # of iterations = 4.0 + + negative rho (up, down): 3.180E-04 0.000E+00 + + total cpu time spent up to now is 332.0 secs + + total energy = -1420.87004767 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.23E-11, avg # of iterations = 5.0 + + negative rho (up, down): 1.914E-04 0.000E+00 + + total cpu time spent up to now is 333.5 secs + + total energy = -1420.87004729 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.23E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.338E-04 0.000E+00 + + total cpu time spent up to now is 335.1 secs + + total energy = -1420.87004725 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.40E-11, avg # of iterations = 4.0 + + negative rho (up, down): 1.284E-04 0.000E+00 + + total cpu time spent up to now is 336.6 secs + + total energy = -1420.87004727 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.40E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.056E-04 0.000E+00 + + total cpu time spent up to now is 338.3 secs + + total energy = -1420.87004731 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-11, avg # of iterations = 5.0 + + negative rho (up, down): 1.033E-04 0.000E+00 + + total cpu time spent up to now is 340.2 secs + + total energy = -1420.87004733 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-11, avg # of iterations = 4.0 + + negative rho (up, down): 9.065E-05 0.000E+00 + + total cpu time spent up to now is 341.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.6305 -9.1148 -8.6329 -8.6325 -8.6325 -8.6321 -7.1337 -7.1332 + -7.1332 -7.1328 -6.9376 -6.6670 -6.6670 -6.6670 -6.6669 -5.1832 + -5.1832 -5.1832 -5.1832 -4.9802 -4.9799 -4.9799 -4.9797 -3.9089 + -3.0553 -3.0553 -3.0553 -3.0553 -2.8245 -2.8244 -2.8244 -2.8243 + -1.9691 -1.9688 -1.9688 -1.9685 -1.5820 -1.5464 -1.5464 -1.5460 + -1.5459 -1.3624 -1.3624 -1.3624 -1.3622 -0.3185 -0.3184 -0.3179 + -0.3179 -0.1362 -0.1362 -0.1356 -0.1356 0.1536 0.1536 0.1538 + 0.1538 0.2862 0.2866 0.2866 0.2871 0.7780 0.7781 0.7781 + 0.7781 + + the Fermi energy is 0.1246 ev + +! total energy = -1420.87004732 Ry + + total all-electron energy = -17482.010184 Ry + estimated scf accuracy < 9.5E-09 Ry + smearing contrib. (-TS) = -0.15815207 Ry + internal energy E=F+TS = -1420.71189525 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1652.78763716 Ry + hartree contribution = 853.75129777 Ry + xc contribution = -92.02997125 Ry + ewald contribution = 718.85988982 Ry + one-center paw contrib. = -1248.50547442 Ry + + convergence has been achieved in 27 iterations + + negative rho (up, down): 9.065E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02535049 + atom 2 type 1 force = 0.00000000 -0.00000014 0.02533182 + atom 3 type 1 force = 0.00000000 0.00000014 0.02533182 + atom 4 type 1 force = -0.00000014 0.00000000 0.02533182 + atom 5 type 1 force = 0.00000010 0.00000010 0.02534158 + atom 6 type 1 force = 0.00000010 -0.00000010 0.02534158 + atom 7 type 1 force = 0.00000014 0.00000000 0.02533182 + atom 8 type 1 force = -0.00000010 0.00000010 0.02534158 + atom 9 type 1 force = -0.00000010 -0.00000010 0.02534158 + atom 10 type 1 force = -0.00000866 -0.00000866 -0.01920637 + atom 11 type 1 force = 0.00001458 -0.00000000 -0.01920186 + atom 12 type 1 force = -0.00000866 0.00000866 -0.01920637 + atom 13 type 1 force = 0.00000000 0.00001458 -0.01920186 + atom 14 type 1 force = 0.00000000 0.00000000 -0.01921274 + atom 15 type 1 force = 0.00000000 -0.00001458 -0.01920186 + atom 16 type 1 force = 0.00000866 -0.00000866 -0.01920637 + atom 17 type 1 force = -0.00001458 0.00000000 -0.01920186 + atom 18 type 1 force = 0.00000866 0.00000866 -0.01920637 + atom 19 type 1 force = 0.00000000 0.00000000 0.00835545 + atom 20 type 1 force = 0.00000000 0.00004936 0.00855096 + atom 21 type 1 force = 0.00000000 -0.00004936 0.00855096 + atom 22 type 1 force = 0.00004936 0.00000000 0.00855096 + atom 23 type 1 force = -0.00002998 -0.00002998 0.00844944 + atom 24 type 1 force = -0.00002998 0.00002998 0.00844944 + atom 25 type 1 force = -0.00004936 0.00000000 0.00855096 + atom 26 type 1 force = 0.00002998 -0.00002998 0.00844944 + atom 27 type 1 force = 0.00002998 0.00002998 0.00844944 + atom 28 type 1 force = 0.00001018 0.00001018 -0.01459014 + atom 29 type 1 force = -0.00002227 0.00000000 -0.01467681 + atom 30 type 1 force = 0.00001018 -0.00001018 -0.01459014 + atom 31 type 1 force = -0.00000000 -0.00002227 -0.01467681 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01448770 + atom 33 type 1 force = 0.00000000 0.00002227 -0.01467681 + atom 34 type 1 force = -0.00001018 0.00001018 -0.01459014 + atom 35 type 1 force = 0.00002227 0.00000000 -0.01467681 + atom 36 type 1 force = -0.00001018 -0.00001018 -0.01459014 + + Total force = 0.050704 Total SCF correction = 0.000056 + Energy error = 2.3E-02 + Gradient error = 1.5E-02 + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1420.8468991383 Ry + energy new = -1420.8700473179 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.3592433515 bohr + new conv_thr = 0.0000000147 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999509 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999018 0.0000000000 0 0 0 +Al 0.9999999509 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999509 0.9999999509 0.0000000000 0 0 0 +Al 0.9999999509 1.9999999018 0.0000000000 0 0 0 +Al 1.9999999018 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999018 0.9999999509 0.0000000000 0 0 0 +Al 1.9999999018 1.9999999018 0.0000000000 0 0 0 +Al 0.4999999754 0.4999999754 0.7071067343 0 0 0 +Al 0.4999999754 1.4999999263 0.7071067343 0 0 0 +Al 0.4999999754 2.4999998771 0.7071067343 0 0 0 +Al 1.4999999263 0.4999999754 0.7071067343 0 0 0 +Al 1.4999999263 1.4999999263 0.7071067343 0 0 0 +Al 1.4999999263 2.4999998771 0.7071067343 0 0 0 +Al 2.4999998771 0.4999999754 0.7071067343 0 0 0 +Al 2.4999998771 1.4999999263 0.7071067343 0 0 0 +Al 2.4999998771 2.4999998771 0.7071067343 0 0 0 +Al 0.0000000000 0.0000000000 1.3323936929 0 0 1 +Al 0.0000000000 0.9999999509 1.3320471624 0 0 1 +Al 0.0000000000 1.9999999018 1.3320471624 0 0 1 +Al 0.9999999509 0.0000000000 1.3320471624 0 0 1 +Al 0.9999999509 0.9999999509 1.3322199358 0 0 1 +Al 0.9999999509 1.9999999018 1.3322199358 0 0 1 +Al 1.9999999018 0.0000000000 1.3320471624 0 0 1 +Al 1.9999999018 0.9999999509 1.3322199358 0 0 1 +Al 1.9999999018 1.9999999018 1.3322199358 0 0 1 +Al 0.4999999754 0.4999999754 1.9545701033 0 0 1 +Al 0.4999999754 1.4999999263 1.9552471216 0 0 1 +Al 0.4999999754 2.4999998771 1.9545701033 0 0 1 +Al 1.4999999263 0.4999999754 1.9552471216 0 0 1 +Al 1.4999999263 1.4999999263 1.9536969206 0 0 1 +Al 1.4999999263 2.4999998771 1.9552471216 0 0 1 +Al 2.4999998771 0.4999999754 1.9545701033 0 0 1 +Al 2.4999998771 1.4999999263 1.9552471216 0 0 1 +Al 2.4999998771 2.4999998771 1.9545701033 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.081E-03 0.000E+00 + + total cpu time spent up to now is 344.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 19.0 + + negative rho (up, down): 2.430E-04 0.000E+00 + + total cpu time spent up to now is 347.0 secs + + total energy = -1420.89171248 Ry + estimated scf accuracy < 0.36792547 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.41E-04, avg # of iterations = 1.0 + + negative rho (up, down): 5.621E-05 0.000E+00 + + total cpu time spent up to now is 348.5 secs + + total energy = -1420.89034818 Ry + estimated scf accuracy < 0.07014751 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.50E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.320E-05 0.000E+00 + + total cpu time spent up to now is 349.9 secs + + total energy = -1420.89556294 Ry + estimated scf accuracy < 0.00410224 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.80E-06, avg # of iterations = 6.0 + + negative rho (up, down): 1.484E-06 0.000E+00 + + total cpu time spent up to now is 351.7 secs + + total energy = -1420.89747200 Ry + estimated scf accuracy < 0.00881198 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.80E-06, avg # of iterations = 2.0 + + negative rho (up, down): 2.165E-08 0.000E+00 + + total cpu time spent up to now is 353.1 secs + + total energy = -1420.89805628 Ry + estimated scf accuracy < 0.00048029 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-07, avg # of iterations = 4.0 + + total cpu time spent up to now is 354.6 secs + + total energy = -1420.89819841 Ry + estimated scf accuracy < 0.00097707 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 356.0 secs + + total energy = -1420.89811116 Ry + estimated scf accuracy < 0.00058145 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 357.4 secs + + total energy = -1420.89805417 Ry + estimated scf accuracy < 0.00052701 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 358.8 secs + + total energy = -1420.89806027 Ry + estimated scf accuracy < 0.00020265 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.88E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 360.3 secs + + total energy = -1420.89805095 Ry + estimated scf accuracy < 0.00008866 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.21E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.709E-06 0.000E+00 + + total cpu time spent up to now is 362.7 secs + + total energy = -1420.89805244 Ry + estimated scf accuracy < 0.00008100 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.50E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.488E-03 0.000E+00 + + total cpu time spent up to now is 364.2 secs + + total energy = -1420.89814073 Ry + estimated scf accuracy < 0.00006342 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.87E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.971E-03 0.000E+00 + + total cpu time spent up to now is 365.6 secs + + total energy = -1420.89816630 Ry + estimated scf accuracy < 0.00007290 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.87E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.549E-03 0.000E+00 + + total cpu time spent up to now is 367.0 secs + + total energy = -1420.89825922 Ry + estimated scf accuracy < 0.00001836 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-08, avg # of iterations = 6.0 + + negative rho (up, down): 3.100E-03 0.000E+00 + + total cpu time spent up to now is 368.5 secs + + total energy = -1420.89825160 Ry + estimated scf accuracy < 0.00000831 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.69E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.790E-03 0.000E+00 + + total cpu time spent up to now is 370.0 secs + + total energy = -1420.89826069 Ry + estimated scf accuracy < 0.00000636 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.88E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.310E-03 0.000E+00 + + total cpu time spent up to now is 371.4 secs + + total energy = -1420.89825998 Ry + estimated scf accuracy < 0.00000257 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.38E-09, avg # of iterations = 5.0 + + negative rho (up, down): 8.278E-04 0.000E+00 + + total cpu time spent up to now is 373.0 secs + + total energy = -1420.89825912 Ry + estimated scf accuracy < 0.00000060 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.59E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.471E-04 0.000E+00 + + total cpu time spent up to now is 374.6 secs + + total energy = -1420.89825760 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.026E-04 0.000E+00 + + total cpu time spent up to now is 376.1 secs + + total energy = -1420.89825753 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.575E-04 0.000E+00 + + total cpu time spent up to now is 377.5 secs + + total energy = -1420.89825682 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-10, avg # of iterations = 4.0 + + negative rho (up, down): 1.839E-04 0.000E+00 + + total cpu time spent up to now is 379.0 secs + + total energy = -1420.89825661 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-10, avg # of iterations = 5.0 + + negative rho (up, down): 1.263E-04 0.000E+00 + + total cpu time spent up to now is 380.6 secs + + total energy = -1420.89825710 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-10, avg # of iterations = 2.0 + + negative rho (up, down): 9.929E-05 0.000E+00 + + total cpu time spent up to now is 382.2 secs + + total energy = -1420.89825726 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.98E-11, avg # of iterations = 3.0 + + negative rho (up, down): 1.174E-04 0.000E+00 + + total cpu time spent up to now is 383.6 secs + + total energy = -1420.89825738 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-11, avg # of iterations = 5.0 + + negative rho (up, down): 1.001E-04 0.000E+00 + + total cpu time spent up to now is 385.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.7672 -9.0999 -8.7722 -8.7712 -8.7712 -8.7703 -7.1211 -7.1205 + -7.1205 -7.1199 -6.8602 -6.8097 -6.8096 -6.8095 -6.8095 -5.1734 + -5.1734 -5.1733 -5.1733 -4.9065 -4.9061 -4.9061 -4.9057 -3.7517 + -2.9871 -2.9871 -2.9871 -2.9871 -2.9776 -2.9773 -2.9773 -2.9771 + -1.8175 -1.8169 -1.8169 -1.8162 -1.7158 -1.7158 -1.7146 -1.7146 + -1.3767 -1.3543 -1.3541 -1.3541 -1.3537 -0.3987 -0.3985 -0.3973 + -0.3973 -0.1378 -0.1378 -0.1369 -0.1368 0.2455 0.2455 0.2460 + 0.2461 0.4863 0.4873 0.4873 0.4884 0.8571 0.8573 0.8573 + 0.8574 + + the Fermi energy is 0.1743 ev + +! total energy = -1420.89825744 Ry + + total all-electron energy = -17482.038394 Ry + estimated scf accuracy < 7.6E-09 Ry + smearing contrib. (-TS) = -0.11029543 Ry + internal energy E=F+TS = -1420.78796200 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1709.64320278 Ry + hartree contribution = 882.47849269 Ry + xc contribution = -92.56047246 Ry + ewald contribution = 747.54665358 Ry + one-center paw contrib. = -1248.60943305 Ry + + convergence has been achieved in 26 iterations + + negative rho (up, down): 1.001E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03059043 + atom 2 type 1 force = -0.00000000 -0.00000223 0.03055574 + atom 3 type 1 force = 0.00000000 0.00000223 0.03055574 + atom 4 type 1 force = -0.00000223 0.00000000 0.03055574 + atom 5 type 1 force = 0.00000085 0.00000085 0.03057498 + atom 6 type 1 force = 0.00000085 -0.00000085 0.03057498 + atom 7 type 1 force = 0.00000223 -0.00000000 0.03055574 + atom 8 type 1 force = -0.00000085 0.00000085 0.03057498 + atom 9 type 1 force = -0.00000085 -0.00000085 0.03057498 + atom 10 type 1 force = -0.00001445 -0.00001445 -0.02799340 + atom 11 type 1 force = 0.00002781 -0.00000000 -0.02799222 + atom 12 type 1 force = -0.00001445 0.00001445 -0.02799340 + atom 13 type 1 force = 0.00000000 0.00002781 -0.02799222 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02799505 + atom 15 type 1 force = -0.00000000 -0.00002781 -0.02799222 + atom 16 type 1 force = 0.00001445 -0.00001445 -0.02799340 + atom 17 type 1 force = -0.00002781 0.00000000 -0.02799222 + atom 18 type 1 force = 0.00001445 0.00001445 -0.02799340 + atom 19 type 1 force = 0.00000000 0.00000000 0.00786951 + atom 20 type 1 force = 0.00000000 0.00013973 0.00825848 + atom 21 type 1 force = 0.00000000 -0.00013973 0.00825848 + atom 22 type 1 force = 0.00013973 0.00000000 0.00825848 + atom 23 type 1 force = -0.00008729 -0.00008729 0.00804428 + atom 24 type 1 force = -0.00008729 0.00008729 0.00804428 + atom 25 type 1 force = -0.00013973 0.00000000 0.00825848 + atom 26 type 1 force = 0.00008729 -0.00008729 0.00804428 + atom 27 type 1 force = 0.00008729 0.00008729 0.00804428 + atom 28 type 1 force = 0.00001649 0.00001649 -0.01061850 + atom 29 type 1 force = -0.00004065 -0.00000000 -0.01086713 + atom 30 type 1 force = 0.00001649 -0.00001649 -0.01061850 + atom 31 type 1 force = 0.00000000 -0.00004065 -0.01086713 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01031386 + atom 33 type 1 force = 0.00000000 0.00004065 -0.01086713 + atom 34 type 1 force = -0.00001649 0.00001649 -0.01061850 + atom 35 type 1 force = 0.00004065 0.00000000 -0.01086713 + atom 36 type 1 force = -0.00001649 -0.00001649 -0.01061850 + + Total force = 0.040291 Total SCF correction = 0.000063 + Energy error = 2.8E-02 + Gradient error = 1.1E-02 + + number of scf cycles = 10 + number of bfgs steps = 9 + + energy old = -1420.8700473179 Ry + energy new = -1420.8982574372 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.5388650273 bohr + new conv_thr = 0.0000000109 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999574 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999147 0.0000000000 0 0 0 +Al 0.9999999574 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999574 0.9999999574 0.0000000000 0 0 0 +Al 0.9999999574 1.9999999147 0.0000000000 0 0 0 +Al 1.9999999147 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999147 0.9999999574 0.0000000000 0 0 0 +Al 1.9999999147 1.9999999147 0.0000000000 0 0 0 +Al 0.4999999786 0.4999999786 0.7071067388 0 0 0 +Al 0.4999999786 1.4999999360 0.7071067388 0 0 0 +Al 0.4999999786 2.4999998934 0.7071067388 0 0 0 +Al 1.4999999360 0.4999999786 0.7071067388 0 0 0 +Al 1.4999999360 1.4999999360 0.7071067388 0 0 0 +Al 1.4999999360 2.4999998934 0.7071067388 0 0 0 +Al 2.4999998934 0.4999999786 0.7071067388 0 0 0 +Al 2.4999998934 1.4999999360 0.7071067388 0 0 0 +Al 2.4999998934 2.4999998934 0.7071067388 0 0 0 +Al 0.0000000000 0.0000000000 1.2821061813 0 0 1 +Al 0.0000000000 0.9999999574 1.2816382525 0 0 1 +Al 0.0000000000 1.9999999147 1.2816382525 0 0 1 +Al 0.9999999574 0.0000000000 1.2816382525 0 0 1 +Al 0.9999999574 0.9999999574 1.2818766603 0 0 1 +Al 0.9999999574 1.9999999147 1.2818766603 0 0 1 +Al 1.9999999147 0.0000000000 1.2816382525 0 0 1 +Al 1.9999999147 0.9999999574 1.2818766603 0 0 1 +Al 1.9999999147 1.9999999147 1.2818766603 0 0 1 +Al 0.4999999786 0.4999999786 1.8552917153 0 0 1 +Al 0.4999999786 1.4999999360 1.8564402671 0 0 1 +Al 0.4999999786 2.4999998934 1.8552917153 0 0 1 +Al 1.4999999360 0.4999999786 1.8564402671 0 0 1 +Al 1.4999999360 1.4999999360 1.8538037334 0 0 1 +Al 1.4999999360 2.4999998934 1.8564402671 0 0 1 +Al 2.4999998934 0.4999999786 1.8552917153 0 0 1 +Al 2.4999998934 1.4999999360 1.8564402671 0 0 1 +Al 2.4999998934 2.4999998934 1.8552917153 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 2.893E-03 0.000E+00 + + total cpu time spent up to now is 387.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 3 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 1.106E-03 0.000E+00 + + total cpu time spent up to now is 390.3 secs + + total energy = -1420.89822301 Ry + estimated scf accuracy < 0.47465750 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.39E-04, avg # of iterations = 1.0 + + negative rho (up, down): 2.543E-04 0.000E+00 + + total cpu time spent up to now is 391.8 secs + + total energy = -1420.87279839 Ry + estimated scf accuracy < 0.14979309 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.39E-04, avg # of iterations = 2.0 + + negative rho (up, down): 7.053E-05 0.000E+00 + + total cpu time spent up to now is 393.2 secs + + total energy = -1420.89176246 Ry + estimated scf accuracy < 0.00299080 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.77E-06, avg # of iterations = 11.0 + + negative rho (up, down): 1.706E-05 0.000E+00 + + total cpu time spent up to now is 395.0 secs + + total energy = -1420.89375310 Ry + estimated scf accuracy < 0.00783051 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.77E-06, avg # of iterations = 4.0 + + negative rho (up, down): 2.638E-06 0.000E+00 + + total cpu time spent up to now is 396.4 secs + + total energy = -1420.89530468 Ry + estimated scf accuracy < 0.00303926 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.77E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.261E-07 0.000E+00 + + total cpu time spent up to now is 397.9 secs + + total energy = -1420.89521240 Ry + estimated scf accuracy < 0.00178401 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.65E-06, avg # of iterations = 1.0 + + total cpu time spent up to now is 399.3 secs + + total energy = -1420.89504240 Ry + estimated scf accuracy < 0.00115110 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 400.7 secs + + total energy = -1420.89505989 Ry + estimated scf accuracy < 0.00049927 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.62E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 402.2 secs + + total energy = -1420.89504478 Ry + estimated scf accuracy < 0.00048779 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.52E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 403.6 secs + + total energy = -1420.89500943 Ry + estimated scf accuracy < 0.00042363 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.92E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 405.1 secs + + total energy = -1420.89498723 Ry + estimated scf accuracy < 0.00021187 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-07, avg # of iterations = 5.0 + + total cpu time spent up to now is 406.6 secs + + total energy = -1420.89498250 Ry + estimated scf accuracy < 0.00055721 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-07, avg # of iterations = 2.0 + + negative rho (up, down): 2.377E-03 0.000E+00 + + total cpu time spent up to now is 408.1 secs + + total energy = -1420.89506928 Ry + estimated scf accuracy < 0.00007269 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.73E-08, avg # of iterations = 5.0 + + negative rho (up, down): 4.905E-03 0.000E+00 + + total cpu time spent up to now is 409.6 secs + + total energy = -1420.89511708 Ry + estimated scf accuracy < 0.00010260 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.73E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.185E-03 0.000E+00 + + total cpu time spent up to now is 411.1 secs + + total energy = -1420.89515154 Ry + estimated scf accuracy < 0.00005269 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.88E-08, avg # of iterations = 3.0 + + negative rho (up, down): 5.086E-03 0.000E+00 + + total cpu time spent up to now is 412.6 secs + + total energy = -1420.89520893 Ry + estimated scf accuracy < 0.00003309 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.06E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.902E-03 0.000E+00 + + total cpu time spent up to now is 414.0 secs + + total energy = -1420.89521807 Ry + estimated scf accuracy < 0.00000573 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.30E-09, avg # of iterations = 5.0 + + negative rho (up, down): 2.354E-03 0.000E+00 + + total cpu time spent up to now is 415.6 secs + + total energy = -1420.89521468 Ry + estimated scf accuracy < 0.00001367 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.30E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.394E-03 0.000E+00 + + total cpu time spent up to now is 417.1 secs + + total energy = -1420.89521589 Ry + estimated scf accuracy < 0.00000206 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.91E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.022E-03 0.000E+00 + + total cpu time spent up to now is 418.7 secs + + total energy = -1420.89521264 Ry + estimated scf accuracy < 0.00000262 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.91E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.855E-04 0.000E+00 + + total cpu time spent up to now is 420.2 secs + + total energy = -1420.89520921 Ry + estimated scf accuracy < 0.00000064 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.93E-10, avg # of iterations = 8.0 + + negative rho (up, down): 5.433E-04 0.000E+00 + + total cpu time spent up to now is 422.6 secs + + total energy = -1420.89520905 Ry + estimated scf accuracy < 0.00000242 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.93E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.669E-04 0.000E+00 + + total cpu time spent up to now is 424.2 secs + + total energy = -1420.89521003 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.37E-10, avg # of iterations = 4.0 + + negative rho (up, down): 3.762E-04 0.000E+00 + + total cpu time spent up to now is 425.7 secs + + total energy = -1420.89521126 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-10, avg # of iterations = 3.0 + + negative rho (up, down): 2.858E-04 0.000E+00 + + total cpu time spent up to now is 427.1 secs + + total energy = -1420.89521183 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-10, avg # of iterations = 2.0 + + negative rho (up, down): 2.139E-04 0.000E+00 + + total cpu time spent up to now is 428.6 secs + + total energy = -1420.89521225 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.47E-11, avg # of iterations = 6.0 + + negative rho (up, down): 1.477E-04 0.000E+00 + + total cpu time spent up to now is 430.1 secs + + total energy = -1420.89521217 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 28 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-11, avg # of iterations = 4.0 + + negative rho (up, down): 1.451E-04 0.000E+00 + + total cpu time spent up to now is 431.5 secs + + total energy = -1420.89521218 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 29 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-11, avg # of iterations = 4.0 + + negative rho (up, down): 1.089E-04 0.000E+00 + + total cpu time spent up to now is 433.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -11.0938 -9.1177 -9.1046 -9.1022 -9.1022 -9.1002 -7.1488 -7.1485 + -7.1482 -7.1482 -7.1433 -7.1425 -7.1425 -7.1417 -6.7727 -5.2010 + -5.2010 -5.2008 -5.2007 -4.8259 -4.8254 -4.8254 -4.8248 -3.5572 + -3.3328 -3.3324 -3.3324 -3.3319 -2.9167 -2.9167 -2.9165 -2.9165 + -2.1037 -2.1037 -2.1010 -2.1009 -1.6314 -1.6305 -1.6305 -1.6295 + -1.3798 -1.3792 -1.3792 -1.3783 -1.0575 -0.6952 -0.6949 -0.6924 + -0.6924 -0.1810 -0.1810 -0.1797 -0.1797 0.3986 0.3986 0.3993 + 0.3996 0.7781 0.7799 0.7799 0.7821 0.9659 0.9659 0.9660 + 0.9660 + + the Fermi energy is 0.2157 ev + +! total energy = -1420.89521217 Ry + + total all-electron energy = -17482.035349 Ry + estimated scf accuracy < 7.0E-09 Ry + smearing contrib. (-TS) = -0.01024176 Ry + internal energy E=F+TS = -1420.88497041 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1795.83983308 Ry + hartree contribution = 925.77661832 Ry + xc contribution = -93.44349259 Ry + ewald contribution = 791.43693495 Ry + one-center paw contrib. = -1248.81519801 Ry + + convergence has been achieved in 29 iterations + + negative rho (up, down): 1.089E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03460702 + atom 2 type 1 force = -0.00000000 -0.00001485 0.03456797 + atom 3 type 1 force = 0.00000000 0.00001485 0.03456797 + atom 4 type 1 force = -0.00001485 -0.00000000 0.03456797 + atom 5 type 1 force = 0.00000617 0.00000617 0.03459424 + atom 6 type 1 force = 0.00000617 -0.00000617 0.03459424 + atom 7 type 1 force = 0.00001485 -0.00000000 0.03456797 + atom 8 type 1 force = -0.00000617 0.00000617 0.03459424 + atom 9 type 1 force = -0.00000617 -0.00000617 0.03459424 + atom 10 type 1 force = -0.00002531 -0.00002531 -0.05065337 + atom 11 type 1 force = 0.00005116 -0.00000000 -0.05065074 + atom 12 type 1 force = -0.00002531 0.00002531 -0.05065337 + atom 13 type 1 force = 0.00000000 0.00005116 -0.05065074 + atom 14 type 1 force = 0.00000000 0.00000000 -0.05066034 + atom 15 type 1 force = -0.00000000 -0.00005116 -0.05065074 + atom 16 type 1 force = 0.00002531 -0.00002531 -0.05065337 + atom 17 type 1 force = -0.00005116 0.00000000 -0.05065074 + atom 18 type 1 force = 0.00002531 0.00002531 -0.05065337 + atom 19 type 1 force = 0.00000000 0.00000000 0.00904982 + atom 20 type 1 force = 0.00000000 0.00038190 0.00984447 + atom 21 type 1 force = 0.00000000 -0.00038190 0.00984447 + atom 22 type 1 force = 0.00038190 0.00000000 0.00984447 + atom 23 type 1 force = -0.00024486 -0.00024486 0.00939531 + atom 24 type 1 force = -0.00024486 0.00024486 0.00939531 + atom 25 type 1 force = -0.00038190 0.00000000 0.00984447 + atom 26 type 1 force = 0.00024486 -0.00024486 0.00939531 + atom 27 type 1 force = 0.00024486 0.00024486 0.00939531 + atom 28 type 1 force = 0.00003584 0.00003584 0.00671633 + atom 29 type 1 force = -0.00008241 0.00000000 0.00604663 + atom 30 type 1 force = 0.00003584 -0.00003584 0.00671633 + atom 31 type 1 force = 0.00000000 -0.00008241 0.00604663 + atom 32 type 1 force = 0.00000000 0.00000000 0.00756012 + atom 33 type 1 force = -0.00000000 0.00008241 0.00604663 + atom 34 type 1 force = -0.00003584 0.00003584 0.00671633 + atom 35 type 1 force = 0.00008241 0.00000000 0.00604663 + atom 36 type 1 force = -0.00003584 -0.00003584 0.00671633 + + Total force = 0.034734 Total SCF correction = 0.000096 + Energy error = 3.0E-03 + Gradient error = 9.8E-03 + + number of scf cycles = 11 + number of bfgs steps = 10 + + energy old = -1420.8982574372 Ry + energy new = -1420.8952121720 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.2457618365 bohr + new conv_thr = 0.0000000109 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999538 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999077 0.0000000000 0 0 0 +Al 0.9999999538 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999538 0.9999999538 0.0000000000 0 0 0 +Al 0.9999999538 1.9999999077 0.0000000000 0 0 0 +Al 1.9999999077 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999077 0.9999999538 0.0000000000 0 0 0 +Al 1.9999999077 1.9999999077 0.0000000000 0 0 0 +Al 0.4999999769 0.4999999769 0.7071067364 0 0 0 +Al 0.4999999769 1.4999999307 0.7071067364 0 0 0 +Al 0.4999999769 2.4999998845 0.7071067364 0 0 0 +Al 1.4999999307 0.4999999769 0.7071067364 0 0 0 +Al 1.4999999307 1.4999999307 0.7071067364 0 0 0 +Al 1.4999999307 2.4999998845 0.7071067364 0 0 0 +Al 2.4999998845 0.4999999769 0.7071067364 0 0 0 +Al 2.4999998845 1.4999999307 0.7071067364 0 0 0 +Al 2.4999998845 2.4999998845 0.7071067364 0 0 0 +Al 0.0000000000 0.0000000000 1.3094589123 0 0 1 +Al 0.0000000000 0.9999999538 1.3090570152 0 0 1 +Al 0.0000000000 1.9999999077 1.3090570152 0 0 1 +Al 0.9999999538 0.0000000000 1.3090570152 0 0 1 +Al 0.9999999538 0.9999999538 1.3092597227 0 0 1 +Al 0.9999999538 1.9999999077 1.3092597227 0 0 1 +Al 1.9999999077 0.0000000000 1.3090570152 0 0 1 +Al 1.9999999077 0.9999999538 1.3092597227 0 0 1 +Al 1.9999999077 1.9999999077 1.3092597227 0 0 1 +Al 0.4999999769 0.4999999769 1.9092919024 0 0 1 +Al 0.4999999769 1.4999999307 1.9101839745 0 0 1 +Al 0.4999999769 2.4999998845 1.9092919024 0 0 1 +Al 1.4999999307 0.4999999769 1.9101839745 0 0 1 +Al 1.4999999307 1.4999999307 1.9081383264 0 0 1 +Al 1.4999999307 2.4999998845 1.9101839745 0 0 1 +Al 2.4999998845 0.4999999769 1.9092919024 0 0 1 +Al 2.4999998845 1.4999999307 1.9101839745 0 0 1 +Al 2.4999998845 2.4999998845 1.9092919024 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.654E-04 0.000E+00 + + total cpu time spent up to now is 435.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 18.0 + + negative rho (up, down): 1.536E-04 0.000E+00 + + total cpu time spent up to now is 438.3 secs + + total energy = -1420.90203575 Ry + estimated scf accuracy < 0.22565428 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-04, avg # of iterations = 1.0 + + negative rho (up, down): 3.279E-04 0.000E+00 + + total cpu time spent up to now is 439.8 secs + + total energy = -1420.90227010 Ry + estimated scf accuracy < 0.03902752 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.143E-03 0.000E+00 + + total cpu time spent up to now is 441.2 secs + + total energy = -1420.90565991 Ry + estimated scf accuracy < 0.00146298 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.35E-06, avg # of iterations = 10.0 + + negative rho (up, down): 1.265E-03 0.000E+00 + + total cpu time spent up to now is 442.9 secs + + total energy = -1420.90724841 Ry + estimated scf accuracy < 0.00498044 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.35E-06, avg # of iterations = 1.0 + + negative rho (up, down): 2.611E-03 0.000E+00 + + total cpu time spent up to now is 444.3 secs + + total energy = -1420.90655722 Ry + estimated scf accuracy < 0.00248369 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.35E-06, avg # of iterations = 5.0 + + negative rho (up, down): 2.931E-03 0.000E+00 + + total cpu time spent up to now is 445.8 secs + + total energy = -1420.90728095 Ry + estimated scf accuracy < 0.00271706 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.35E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.402E-03 0.000E+00 + + total cpu time spent up to now is 447.2 secs + + total energy = -1420.90720225 Ry + estimated scf accuracy < 0.00190789 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.35E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.891E-03 0.000E+00 + + total cpu time spent up to now is 448.7 secs + + total energy = -1420.90717580 Ry + estimated scf accuracy < 0.00111491 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.526E-03 0.000E+00 + + total cpu time spent up to now is 450.1 secs + + total energy = -1420.90711985 Ry + estimated scf accuracy < 0.00068385 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.33E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.986E-03 0.000E+00 + + total cpu time spent up to now is 451.6 secs + + total energy = -1420.90717213 Ry + estimated scf accuracy < 0.00006253 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-08, avg # of iterations = 9.0 + + negative rho (up, down): 6.836E-03 0.000E+00 + + total cpu time spent up to now is 453.2 secs + + total energy = -1420.90728199 Ry + estimated scf accuracy < 0.00022384 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-08, avg # of iterations = 10.0 + + negative rho (up, down): 6.529E-03 0.000E+00 + + total cpu time spent up to now is 454.8 secs + + total energy = -1420.90716888 Ry + estimated scf accuracy < 0.00126932 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-08, avg # of iterations = 4.0 + + negative rho (up, down): 5.709E-03 0.000E+00 + + total cpu time spent up to now is 456.4 secs + + total energy = -1420.90712967 Ry + estimated scf accuracy < 0.00021075 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-08, avg # of iterations = 11.0 + + negative rho (up, down): 5.476E-03 0.000E+00 + + total cpu time spent up to now is 458.2 secs + + total energy = -1420.90760068 Ry + estimated scf accuracy < 0.00343492 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-08, avg # of iterations = 3.0 + + negative rho (up, down): 5.997E-03 0.000E+00 + + total cpu time spent up to now is 459.7 secs + + total energy = -1420.90692574 Ry + estimated scf accuracy < 0.00532898 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-08, avg # of iterations = 10.0 + + negative rho (up, down): 5.815E-03 0.000E+00 + + total cpu time spent up to now is 461.5 secs + + total energy = -1420.90719111 Ry + estimated scf accuracy < 0.00008487 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.132E-03 0.000E+00 + + total cpu time spent up to now is 463.1 secs + + total energy = -1420.90718804 Ry + estimated scf accuracy < 0.00000773 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.15E-09, avg # of iterations = 9.0 + + negative rho (up, down): 4.535E-03 0.000E+00 + + total cpu time spent up to now is 464.9 secs + + total energy = -1420.90718232 Ry + estimated scf accuracy < 0.00003637 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.15E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.006E-03 0.000E+00 + + total cpu time spent up to now is 466.3 secs + + total energy = -1420.90716447 Ry + estimated scf accuracy < 0.00006078 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.15E-09, avg # of iterations = 5.0 + + negative rho (up, down): 2.865E-03 0.000E+00 + + total cpu time spent up to now is 467.8 secs + + total energy = -1420.90715324 Ry + estimated scf accuracy < 0.00000711 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.58E-09, avg # of iterations = 7.0 + + negative rho (up, down): 2.470E-03 0.000E+00 + + total cpu time spent up to now is 469.4 secs + + total energy = -1420.90715059 Ry + estimated scf accuracy < 0.00000864 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.58E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.644E-03 0.000E+00 + + total cpu time spent up to now is 470.9 secs + + total energy = -1420.90714479 Ry + estimated scf accuracy < 0.00000292 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.70E-09, avg # of iterations = 6.0 + + negative rho (up, down): 7.284E-04 0.000E+00 + + total cpu time spent up to now is 472.6 secs + + total energy = -1420.90713930 Ry + estimated scf accuracy < 0.00000244 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.26E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.691E-04 0.000E+00 + + total cpu time spent up to now is 474.2 secs + + total energy = -1420.90713820 Ry + estimated scf accuracy < 0.00000117 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.457E-04 0.000E+00 + + total cpu time spent up to now is 475.7 secs + + total energy = -1420.90713839 Ry + estimated scf accuracy < 0.00000125 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 1.0 + + negative rho (up, down): 2.307E-04 0.000E+00 + + total cpu time spent up to now is 477.1 secs + + total energy = -1420.90713938 Ry + estimated scf accuracy < 0.00000068 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.26E-10, avg # of iterations = 7.0 + + negative rho (up, down): 1.875E-04 0.000E+00 + + total cpu time spent up to now is 478.7 secs + + total energy = -1420.90713982 Ry + estimated scf accuracy < 0.00000237 Ry + + iteration # 28 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.26E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.855E-04 0.000E+00 + + total cpu time spent up to now is 480.2 secs + + total energy = -1420.90713975 Ry + estimated scf accuracy < 0.00000208 Ry + + iteration # 29 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.26E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.818E-04 0.000E+00 + + total cpu time spent up to now is 482.3 secs + + total energy = -1420.90713913 Ry + estimated scf accuracy < 0.00000167 Ry + + iteration # 30 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.26E-10, avg # of iterations = 6.0 + + negative rho (up, down): 1.196E-04 0.000E+00 + + total cpu time spent up to now is 483.9 secs + + total energy = -1420.90714013 Ry + estimated scf accuracy < 0.00000042 Ry + + iteration # 31 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.87E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.036E-04 0.000E+00 + + total cpu time spent up to now is 485.3 secs + + total energy = -1420.90714006 Ry + estimated scf accuracy < 0.00000061 Ry + + iteration # 32 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.87E-10, avg # of iterations = 1.0 + + negative rho (up, down): 8.229E-05 0.000E+00 + + total cpu time spent up to now is 486.8 secs + + total energy = -1420.90714006 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 33 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-10, avg # of iterations = 6.0 + + negative rho (up, down): 6.425E-05 0.000E+00 + + total cpu time spent up to now is 488.3 secs + + total energy = -1420.90714009 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 34 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.78E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.720E-05 0.000E+00 + + total cpu time spent up to now is 489.7 secs + + total energy = -1420.90714010 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 35 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-11, avg # of iterations = 6.0 + + negative rho (up, down): 7.486E-05 0.000E+00 + + total cpu time spent up to now is 491.2 secs + + total energy = -1420.90714014 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 36 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-11, avg # of iterations = 2.0 + + negative rho (up, down): 8.319E-05 0.000E+00 + + total cpu time spent up to now is 492.7 secs + + total energy = -1420.90714015 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 37 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-11, avg # of iterations = 2.0 + + negative rho (up, down): 9.689E-05 0.000E+00 + + total cpu time spent up to now is 494.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.8889 -9.0972 -8.8961 -8.8946 -8.8946 -8.8933 -7.1203 -7.1195 + -7.1195 -7.1188 -6.9364 -6.9362 -6.9361 -6.9361 -6.8115 -5.1748 + -5.1748 -5.1746 -5.1746 -4.8607 -4.8602 -4.8602 -4.8597 -3.6536 + -3.1117 -3.1114 -3.1114 -3.1111 -2.9457 -2.9456 -2.9456 -2.9456 + -1.8637 -1.8637 -1.8619 -1.8618 -1.7232 -1.7225 -1.7225 -1.7216 + -1.3556 -1.3553 -1.3553 -1.3547 -1.2299 -0.5020 -0.5018 -0.5000 + -0.5000 -0.1466 -0.1466 -0.1454 -0.1454 0.3196 0.3196 0.3202 + 0.3204 0.6263 0.6277 0.6277 0.6294 0.9102 0.9104 0.9104 + 0.9105 + + the Fermi energy is 0.1994 ev + +! total energy = -1420.90714015 Ry + + total all-electron energy = -17482.047277 Ry + estimated scf accuracy < 6.3E-09 Ry + smearing contrib. (-TS) = -0.06314327 Ry + internal energy E=F+TS = -1420.84399687 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1748.90757375 Ry + hartree contribution = 902.26198762 Ry + xc contribution = -92.95087499 Ry + ewald contribution = 767.44807568 Ry + one-center paw contrib. = -1248.69561143 Ry + + convergence has been achieved in 37 iterations + + negative rho (up, down): 9.689E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03317998 + atom 2 type 1 force = -0.00000000 -0.00000606 0.03313820 + atom 3 type 1 force = 0.00000000 0.00000606 0.03313820 + atom 4 type 1 force = -0.00000606 0.00000000 0.03313820 + atom 5 type 1 force = 0.00000299 0.00000299 0.03316266 + atom 6 type 1 force = 0.00000299 -0.00000299 0.03316266 + atom 7 type 1 force = 0.00000606 -0.00000000 0.03313820 + atom 8 type 1 force = -0.00000299 0.00000299 0.03316266 + atom 9 type 1 force = -0.00000299 -0.00000299 0.03316266 + atom 10 type 1 force = -0.00001950 -0.00001950 -0.03628614 + atom 11 type 1 force = 0.00003776 -0.00000000 -0.03628804 + atom 12 type 1 force = -0.00001950 0.00001950 -0.03628614 + atom 13 type 1 force = 0.00000000 0.00003776 -0.03628804 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03628610 + atom 15 type 1 force = 0.00000000 -0.00003776 -0.03628804 + atom 16 type 1 force = 0.00001950 -0.00001950 -0.03628614 + atom 17 type 1 force = -0.00003776 -0.00000000 -0.03628804 + atom 18 type 1 force = 0.00001950 0.00001950 -0.03628614 + atom 19 type 1 force = 0.00000000 0.00000000 0.00799167 + atom 20 type 1 force = 0.00000000 0.00023161 0.00854628 + atom 21 type 1 force = 0.00000000 -0.00023161 0.00854628 + atom 22 type 1 force = 0.00023161 0.00000000 0.00854628 + atom 23 type 1 force = -0.00014723 -0.00014723 0.00823687 + atom 24 type 1 force = -0.00014723 0.00014723 0.00823687 + atom 25 type 1 force = -0.00023161 -0.00000000 0.00854628 + atom 26 type 1 force = 0.00014723 -0.00014723 0.00823687 + atom 27 type 1 force = 0.00014723 0.00014723 0.00823687 + atom 28 type 1 force = 0.00002300 0.00002300 -0.00508821 + atom 29 type 1 force = -0.00005482 0.00000000 -0.00549884 + atom 30 type 1 force = 0.00002300 -0.00002300 -0.00508821 + atom 31 type 1 force = -0.00000000 -0.00005482 -0.00549884 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00457669 + atom 33 type 1 force = 0.00000000 0.00005482 -0.00549884 + atom 34 type 1 force = -0.00002300 0.00002300 -0.00508821 + atom 35 type 1 force = 0.00005482 -0.00000000 -0.00549884 + atom 36 type 1 force = -0.00002300 -0.00002300 -0.00508821 + + Total force = 0.029544 Total SCF correction = 0.000109 + Energy error = 8.9E-03 + Gradient error = 8.5E-03 + + number of scf cycles = 12 + number of bfgs steps = 10 + + energy old = -1420.8982574372 Ry + energy new = -1420.9071401453 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.7372855095 bohr + new conv_thr = 0.0000000085 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999627 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999253 0.0000000000 0 0 0 +Al 0.9999999627 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999627 0.9999999627 0.0000000000 0 0 0 +Al 0.9999999627 1.9999999253 0.0000000000 0 0 0 +Al 1.9999999253 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999253 0.9999999627 0.0000000000 0 0 0 +Al 1.9999999253 1.9999999253 0.0000000000 0 0 0 +Al 0.4999999813 0.4999999813 0.7071067426 0 0 0 +Al 0.4999999813 1.4999999439 0.7071067426 0 0 0 +Al 0.4999999813 2.4999999066 0.7071067426 0 0 0 +Al 1.4999999439 0.4999999813 0.7071067426 0 0 0 +Al 1.4999999439 1.4999999439 0.7071067426 0 0 0 +Al 1.4999999439 2.4999999066 0.7071067426 0 0 0 +Al 2.4999999066 0.4999999813 0.7071067426 0 0 0 +Al 2.4999999066 1.4999999439 0.7071067426 0 0 0 +Al 2.4999999066 2.4999999066 0.7071067426 0 0 0 +Al 0.0000000000 0.0000000000 1.2415786850 0 0 1 +Al 0.0000000000 0.9999999627 1.2410142936 0 0 1 +Al 0.0000000000 1.9999999253 1.2410142936 0 0 1 +Al 0.9999999627 0.0000000000 1.2410142936 0 0 1 +Al 0.9999999627 0.9999999627 1.2413034147 0 0 1 +Al 0.9999999627 1.9999999253 1.2413034147 0 0 1 +Al 1.9999999253 0.0000000000 1.2410142936 0 0 1 +Al 1.9999999253 0.9999999627 1.2413034147 0 0 1 +Al 1.9999999253 1.9999999253 1.2413034147 0 0 1 +Al 0.4999999813 0.4999999813 1.7734464465 0 0 1 +Al 0.4999999813 1.4999999439 1.7749754602 0 0 1 +Al 0.4999999813 2.4999999066 1.7734464465 0 0 1 +Al 1.4999999439 0.4999999813 1.7749754602 0 0 1 +Al 1.4999999439 1.4999999439 1.7714625436 0 0 1 +Al 1.4999999439 2.4999999066 1.7749754602 0 0 1 +Al 2.4999999066 0.4999999813 1.7734464465 0 0 1 +Al 2.4999999066 1.4999999439 1.7749754602 0 0 1 +Al 2.4999999066 2.4999999066 1.7734464465 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.942E-03 0.000E+00 + + total cpu time spent up to now is 496.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 4 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 3.779E-03 0.000E+00 + + total cpu time spent up to now is 499.5 secs + + total energy = -1420.79030937 Ry + estimated scf accuracy < 0.62229038 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.76E-04, avg # of iterations = 1.0 + + negative rho (up, down): 2.173E-03 0.000E+00 + + total cpu time spent up to now is 501.1 secs + + total energy = -1420.75681196 Ry + estimated scf accuracy < 0.19496165 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.81E-04, avg # of iterations = 2.0 + + negative rho (up, down): 1.171E-03 0.000E+00 + + total cpu time spent up to now is 502.6 secs + + total energy = -1420.77902199 Ry + estimated scf accuracy < 0.00775618 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-06, avg # of iterations = 12.0 + + negative rho (up, down): 7.821E-04 0.000E+00 + + total cpu time spent up to now is 504.4 secs + + total energy = -1420.78429764 Ry + estimated scf accuracy < 0.00834206 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-06, avg # of iterations = 2.0 + + negative rho (up, down): 5.724E-04 0.000E+00 + + total cpu time spent up to now is 506.1 secs + + total energy = -1420.78518251 Ry + estimated scf accuracy < 0.00044337 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.11E-07, avg # of iterations = 7.0 + + negative rho (up, down): 4.792E-04 0.000E+00 + + total cpu time spent up to now is 507.7 secs + + total energy = -1420.78528024 Ry + estimated scf accuracy < 0.00012894 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 9.0 + + negative rho (up, down): 5.344E-04 0.000E+00 + + total cpu time spent up to now is 509.3 secs + + total energy = -1420.78531414 Ry + estimated scf accuracy < 0.00023208 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.051E-04 0.000E+00 + + total cpu time spent up to now is 510.8 secs + + total energy = -1420.78528967 Ry + estimated scf accuracy < 0.00043187 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.737E-04 0.000E+00 + + total cpu time spent up to now is 512.4 secs + + total energy = -1420.78527776 Ry + estimated scf accuracy < 0.00028766 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.080E-05 0.000E+00 + + total cpu time spent up to now is 513.8 secs + + total energy = -1420.78525837 Ry + estimated scf accuracy < 0.00024361 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.433E-06 0.000E+00 + + total cpu time spent up to now is 515.4 secs + + total energy = -1420.78523400 Ry + estimated scf accuracy < 0.00014275 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.932E-07 0.000E+00 + + total cpu time spent up to now is 516.9 secs + + total energy = -1420.78525683 Ry + estimated scf accuracy < 0.00001739 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.133E-06 0.000E+00 + + total cpu time spent up to now is 518.5 secs + + total energy = -1420.78525433 Ry + estimated scf accuracy < 0.00001703 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.458E-05 0.000E+00 + + total cpu time spent up to now is 520.1 secs + + total energy = -1420.78525483 Ry + estimated scf accuracy < 0.00001420 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-08, avg # of iterations = 2.0 + + negative rho (up, down): 2.484E-05 0.000E+00 + + total cpu time spent up to now is 521.6 secs + + total energy = -1420.78525493 Ry + estimated scf accuracy < 0.00000978 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.06E-09, avg # of iterations = 2.0 + + negative rho (up, down): 6.048E-05 0.000E+00 + + total cpu time spent up to now is 523.1 secs + + total energy = -1420.78526038 Ry + estimated scf accuracy < 0.00000306 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.84E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.322E-04 0.000E+00 + + total cpu time spent up to now is 524.7 secs + + total energy = -1420.78527150 Ry + estimated scf accuracy < 0.00000266 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.46E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.123E-04 0.000E+00 + + total cpu time spent up to now is 526.3 secs + + total energy = -1420.78527937 Ry + estimated scf accuracy < 0.00000155 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.832E-04 0.000E+00 + + total cpu time spent up to now is 527.9 secs + + total energy = -1420.78528383 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.84E-10, avg # of iterations = 3.0 + + negative rho (up, down): 3.718E-04 0.000E+00 + + total cpu time spent up to now is 529.6 secs + + total energy = -1420.78528453 Ry + estimated scf accuracy < 0.00000066 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.16E-10, avg # of iterations = 4.0 + + negative rho (up, down): 4.016E-04 0.000E+00 + + total cpu time spent up to now is 531.2 secs + + total energy = -1420.78528498 Ry + estimated scf accuracy < 0.00000053 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.89E-10, avg # of iterations = 2.0 + + negative rho (up, down): 2.347E-04 0.000E+00 + + total cpu time spent up to now is 532.8 secs + + total energy = -1420.78528566 Ry + estimated scf accuracy < 0.00000037 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.44E-10, avg # of iterations = 9.0 + + negative rho (up, down): 2.456E-04 0.000E+00 + + total cpu time spent up to now is 534.5 secs + + total energy = -1420.78528504 Ry + estimated scf accuracy < 0.00000096 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.44E-10, avg # of iterations = 7.0 + + negative rho (up, down): 2.103E-04 0.000E+00 + + total cpu time spent up to now is 536.2 secs + + total energy = -1420.78528567 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-10, avg # of iterations = 5.0 + + negative rho (up, down): 1.437E-04 0.000E+00 + + total cpu time spent up to now is 537.7 secs + + total energy = -1420.78528639 Ry + estimated scf accuracy < 0.00000042 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-10, avg # of iterations = 3.0 + + negative rho (up, down): 1.225E-04 0.000E+00 + + total cpu time spent up to now is 539.3 secs + + total energy = -1420.78528689 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.46E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.561E-04 0.000E+00 + + total cpu time spent up to now is 541.7 secs + + total energy = -1420.78528772 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 28 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.64E-11, avg # of iterations = 4.0 + + negative rho (up, down): 1.666E-04 0.000E+00 + + total cpu time spent up to now is 543.4 secs + + total energy = -1420.78528779 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 29 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.39E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.399E-04 0.000E+00 + + total cpu time spent up to now is 545.0 secs + + total energy = -1420.78528775 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 30 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.60E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.433E-04 0.000E+00 + + total cpu time spent up to now is 546.5 secs + + total energy = -1420.78528776 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 31 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-11, avg # of iterations = 4.0 + + negative rho (up, down): 1.058E-04 0.000E+00 + + total cpu time spent up to now is 548.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -11.5905 -9.6086 -9.6047 -9.6047 -9.6013 -9.2166 -7.6606 -7.6601 + -7.6597 -7.6597 -7.2474 -7.2466 -7.2466 -7.2458 -6.7704 -5.3116 + -5.3116 -5.3112 -5.3112 -4.8325 -4.8320 -4.8320 -4.8313 -3.8545 + -3.8540 -3.8540 -3.8534 -3.4659 -2.9337 -2.9337 -2.9332 -2.9332 + -2.6609 -2.6609 -2.6566 -2.6564 -1.5513 -1.5509 -1.5509 -1.5506 + -1.4751 -1.4734 -1.4734 -1.4710 -1.1847 -1.1842 -1.1807 -1.1807 + -0.8120 -0.3024 -0.3024 -0.3010 -0.3010 0.4822 0.4822 0.4831 + 0.4834 0.8840 0.8845 0.8845 0.8854 1.0963 1.0988 1.0988 + 1.1014 + + the Fermi energy is 0.2350 ev + +! total energy = -1420.78528768 Ry + + total all-electron energy = -17481.925425 Ry + estimated scf accuracy < 4.5E-09 Ry + smearing contrib. (-TS) = 0.00410243 Ry + internal energy E=F+TS = -1420.78939011 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1866.50700711 Ry + hartree contribution = 960.81335492 Ry + xc contribution = -94.24086901 Ry + ewald contribution = 828.17341483 Ry + one-center paw contrib. = -1249.02828374 Ry + + convergence has been achieved in 31 iterations + + negative rho (up, down): 1.058E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03308660 + atom 2 type 1 force = 0.00000000 -0.00003313 0.03308234 + atom 3 type 1 force = -0.00000000 0.00003313 0.03308234 + atom 4 type 1 force = -0.00003313 0.00000000 0.03308234 + atom 5 type 1 force = 0.00001431 0.00001431 0.03309688 + atom 6 type 1 force = 0.00001431 -0.00001431 0.03309688 + atom 7 type 1 force = 0.00003313 0.00000000 0.03308234 + atom 8 type 1 force = -0.00001431 0.00001431 0.03309688 + atom 9 type 1 force = -0.00001431 -0.00001431 0.03309688 + atom 10 type 1 force = -0.00004063 -0.00004063 -0.08722551 + atom 11 type 1 force = 0.00007984 0.00000000 -0.08719769 + atom 12 type 1 force = -0.00004063 0.00004063 -0.08722551 + atom 13 type 1 force = 0.00000000 0.00007984 -0.08719769 + atom 14 type 1 force = 0.00000000 0.00000000 -0.08727722 + atom 15 type 1 force = 0.00000000 -0.00007984 -0.08719769 + atom 16 type 1 force = 0.00004063 -0.00004063 -0.08722551 + atom 17 type 1 force = -0.00007984 0.00000000 -0.08719769 + atom 18 type 1 force = 0.00004063 0.00004063 -0.08722551 + atom 19 type 1 force = 0.00000000 0.00000000 0.01190267 + atom 20 type 1 force = -0.00000000 0.00066264 0.01311150 + atom 21 type 1 force = 0.00000000 -0.00066264 0.01311150 + atom 22 type 1 force = 0.00066264 -0.00000000 0.01311150 + atom 23 type 1 force = -0.00042927 -0.00042927 0.01242205 + atom 24 type 1 force = -0.00042927 0.00042927 0.01242205 + atom 25 type 1 force = -0.00066264 -0.00000000 0.01311150 + atom 26 type 1 force = 0.00042927 -0.00042927 0.01242205 + atom 27 type 1 force = 0.00042927 0.00042927 0.01242205 + atom 28 type 1 force = 0.00006888 0.00006888 0.04181718 + atom 29 type 1 force = -0.00014875 0.00000000 0.04063246 + atom 30 type 1 force = 0.00006888 -0.00006888 0.04181718 + atom 31 type 1 force = -0.00000000 -0.00014875 0.04063246 + atom 32 type 1 force = 0.00000000 0.00000000 0.04333109 + atom 33 type 1 force = 0.00000000 0.00014875 0.04063246 + atom 34 type 1 force = -0.00006888 0.00006888 0.04181718 + atom 35 type 1 force = 0.00014875 -0.00000000 0.04063246 + atom 36 type 1 force = -0.00006888 -0.00006888 0.04181718 + + Total force = 0.130088 Total SCF correction = 0.000059 + Energy error = 1.2E-01 + Gradient error = 4.3E-02 + + number of scf cycles = 13 + number of bfgs steps = 11 + + energy old = -1420.9071401453 Ry + energy new = -1420.7852876799 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.0194298295 bohr + new conv_thr = 0.0000000085 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999541 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999081 0.0000000000 0 0 0 +Al 0.9999999541 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999541 0.9999999541 0.0000000000 0 0 0 +Al 0.9999999541 1.9999999081 0.0000000000 0 0 0 +Al 1.9999999081 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999081 0.9999999541 0.0000000000 0 0 0 +Al 1.9999999081 1.9999999081 0.0000000000 0 0 0 +Al 0.4999999770 0.4999999770 0.7071067365 0 0 0 +Al 0.4999999770 1.4999999311 0.7071067365 0 0 0 +Al 0.4999999770 2.4999998851 0.7071067365 0 0 0 +Al 1.4999999311 0.4999999770 0.7071067365 0 0 0 +Al 1.4999999311 1.4999999311 0.7071067365 0 0 0 +Al 1.4999999311 2.4999998851 0.7071067365 0 0 0 +Al 2.4999998851 0.4999999770 0.7071067365 0 0 0 +Al 2.4999998851 1.4999999311 0.7071067365 0 0 0 +Al 2.4999998851 2.4999998851 0.7071067365 0 0 0 +Al 0.0000000000 0.0000000000 1.3076700513 0 0 1 +Al 0.0000000000 0.9999999541 1.3072638720 0 0 1 +Al 0.0000000000 1.9999999081 1.3072638720 0 0 1 +Al 0.9999999541 0.0000000000 1.3072638720 0 0 1 +Al 0.9999999541 0.9999999541 1.3074688568 0 0 1 +Al 0.9999999541 1.9999999081 1.3074688568 0 0 1 +Al 1.9999999081 0.0000000000 1.3072638720 0 0 1 +Al 1.9999999081 0.9999999541 1.3074688568 0 0 1 +Al 1.9999999081 1.9999999081 1.3074688568 0 0 1 +Al 0.4999999770 0.4999999770 1.9057119405 0 0 1 +Al 0.4999999770 1.4999999311 1.9066207980 0 0 1 +Al 0.4999999770 2.4999998851 1.9057119405 0 0 1 +Al 1.4999999311 0.4999999770 1.9066207980 0 0 1 +Al 1.4999999311 1.4999999311 1.9045364827 0 0 1 +Al 1.4999999311 2.4999998851 1.9066207980 0 0 1 +Al 2.4999998851 0.4999999770 1.9057119405 0 0 1 +Al 2.4999998851 1.4999999311 1.9066207980 0 0 1 +Al 2.4999998851 2.4999998851 1.9057119405 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.638E-04 0.000E+00 + + total cpu time spent up to now is 550.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 4 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 1.394E-04 0.000E+00 + + total cpu time spent up to now is 554.5 secs + + total energy = -1420.87705658 Ry + estimated scf accuracy < 1.18052220 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-03, avg # of iterations = 1.0 + + negative rho (up, down): 1.352E-04 0.000E+00 + + total cpu time spent up to now is 556.2 secs + + total energy = -1420.88320360 Ry + estimated scf accuracy < 0.18756042 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-04, avg # of iterations = 5.0 + + negative rho (up, down): 1.196E-04 0.000E+00 + + total cpu time spent up to now is 557.9 secs + + total energy = -1420.90367868 Ry + estimated scf accuracy < 0.00309830 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-06, avg # of iterations = 10.0 + + negative rho (up, down): 1.212E-04 0.000E+00 + + total cpu time spent up to now is 559.9 secs + + total energy = -1420.90817782 Ry + estimated scf accuracy < 0.01826335 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.309E-04 0.000E+00 + + total cpu time spent up to now is 561.4 secs + + total energy = -1420.90524753 Ry + estimated scf accuracy < 0.01602196 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-06, avg # of iterations = 8.0 + + negative rho (up, down): 1.721E-04 0.000E+00 + + total cpu time spent up to now is 563.1 secs + + total energy = -1420.91057630 Ry + estimated scf accuracy < 0.00896375 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-06, avg # of iterations = 9.0 + + negative rho (up, down): 3.154E-04 0.000E+00 + + total cpu time spent up to now is 564.9 secs + + total energy = -1420.90550082 Ry + estimated scf accuracy < 0.12155141 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-06, avg # of iterations = 9.0 + + negative rho (up, down): 4.324E-04 0.000E+00 + + total cpu time spent up to now is 566.6 secs + + total energy = -1420.90753652 Ry + estimated scf accuracy < 0.01747025 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-06, avg # of iterations = 1.0 + + negative rho (up, down): 7.109E-04 0.000E+00 + + total cpu time spent up to now is 568.1 secs + + total energy = -1420.90738479 Ry + estimated scf accuracy < 0.01104886 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.336E-03 0.000E+00 + + total cpu time spent up to now is 569.6 secs + + total energy = -1420.90693962 Ry + estimated scf accuracy < 0.00826693 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.515E-03 0.000E+00 + + total cpu time spent up to now is 571.1 secs + + total energy = -1420.90703677 Ry + estimated scf accuracy < 0.00246685 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.28E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.884E-03 0.000E+00 + + total cpu time spent up to now is 572.7 secs + + total energy = -1420.90700486 Ry + estimated scf accuracy < 0.00105965 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.81E-07, avg # of iterations = 6.0 + + negative rho (up, down): 1.887E-03 0.000E+00 + + total cpu time spent up to now is 574.3 secs + + total energy = -1420.90737667 Ry + estimated scf accuracy < 0.00143451 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.81E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.867E-03 0.000E+00 + + total cpu time spent up to now is 575.8 secs + + total energy = -1420.90738150 Ry + estimated scf accuracy < 0.00165024 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.81E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.689E-03 0.000E+00 + + total cpu time spent up to now is 577.3 secs + + total energy = -1420.90735730 Ry + estimated scf accuracy < 0.00168797 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.81E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.414E-03 0.000E+00 + + total cpu time spent up to now is 578.9 secs + + total energy = -1420.90728604 Ry + estimated scf accuracy < 0.00153655 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.81E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.317E-03 0.000E+00 + + total cpu time spent up to now is 580.4 secs + + total energy = -1420.90728725 Ry + estimated scf accuracy < 0.00072047 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.67E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.201E-03 0.000E+00 + + total cpu time spent up to now is 581.9 secs + + total energy = -1420.90728392 Ry + estimated scf accuracy < 0.00062766 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.81E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.312E-03 0.000E+00 + + total cpu time spent up to now is 583.5 secs + + total energy = -1420.90727404 Ry + estimated scf accuracy < 0.00057667 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.34E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.158E-03 0.000E+00 + + total cpu time spent up to now is 585.0 secs + + total energy = -1420.90721725 Ry + estimated scf accuracy < 0.00036478 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.38E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.074E-03 0.000E+00 + + total cpu time spent up to now is 586.6 secs + + total energy = -1420.90730719 Ry + estimated scf accuracy < 0.00060748 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.38E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.088E-03 0.000E+00 + + total cpu time spent up to now is 588.2 secs + + total energy = -1420.90731264 Ry + estimated scf accuracy < 0.00069227 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.38E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.160E-03 0.000E+00 + + total cpu time spent up to now is 589.8 secs + + total energy = -1420.90726694 Ry + estimated scf accuracy < 0.00076530 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.38E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.418E-03 0.000E+00 + + total cpu time spent up to now is 591.3 secs + + total energy = -1420.90724965 Ry + estimated scf accuracy < 0.00034003 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.15E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.639E-03 0.000E+00 + + total cpu time spent up to now is 592.9 secs + + total energy = -1420.90726181 Ry + estimated scf accuracy < 0.00004122 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.838E-03 0.000E+00 + + total cpu time spent up to now is 594.6 secs + + total energy = -1420.90727838 Ry + estimated scf accuracy < 0.00009178 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.894E-03 0.000E+00 + + total cpu time spent up to now is 596.1 secs + + total energy = -1420.90728017 Ry + estimated scf accuracy < 0.00005234 Ry + + iteration # 28 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.921E-03 0.000E+00 + + total cpu time spent up to now is 597.7 secs + + total energy = -1420.90727669 Ry + estimated scf accuracy < 0.00005516 Ry + + iteration # 29 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.912E-03 0.000E+00 + + total cpu time spent up to now is 599.2 secs + + total energy = -1420.90727800 Ry + estimated scf accuracy < 0.00000707 Ry + + iteration # 30 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.55E-09, avg # of iterations = 9.0 + + negative rho (up, down): 1.899E-03 0.000E+00 + + total cpu time spent up to now is 601.7 secs + + total energy = -1420.90728105 Ry + estimated scf accuracy < 0.00007530 Ry + + iteration # 31 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.55E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.753E-03 0.000E+00 + + total cpu time spent up to now is 603.3 secs + + total energy = -1420.90727669 Ry + estimated scf accuracy < 0.00003205 Ry + + iteration # 32 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.55E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.534E-03 0.000E+00 + + total cpu time spent up to now is 605.0 secs + + total energy = -1420.90727692 Ry + estimated scf accuracy < 0.00000515 Ry + + iteration # 33 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.77E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.456E-03 0.000E+00 + + total cpu time spent up to now is 606.5 secs + + total energy = -1420.90727555 Ry + estimated scf accuracy < 0.00000721 Ry + + iteration # 34 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.77E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.187E-03 0.000E+00 + + total cpu time spent up to now is 608.1 secs + + total energy = -1420.90727190 Ry + estimated scf accuracy < 0.00000311 Ry + + iteration # 35 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.88E-09, avg # of iterations = 8.0 + + negative rho (up, down): 1.009E-03 0.000E+00 + + total cpu time spent up to now is 609.9 secs + + total energy = -1420.90726963 Ry + estimated scf accuracy < 0.00002526 Ry + + iteration # 36 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.88E-09, avg # of iterations = 5.0 + + negative rho (up, down): 9.189E-04 0.000E+00 + + total cpu time spent up to now is 611.7 secs + + total energy = -1420.90726997 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 37 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.41E-10, avg # of iterations = 6.0 + + negative rho (up, down): 7.722E-04 0.000E+00 + + total cpu time spent up to now is 613.4 secs + + total energy = -1420.90726897 Ry + estimated scf accuracy < 0.00000168 Ry + + iteration # 38 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.41E-10, avg # of iterations = 3.0 + + negative rho (up, down): 5.970E-04 0.000E+00 + + total cpu time spent up to now is 614.9 secs + + total energy = -1420.90726823 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 39 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.22E-10, avg # of iterations = 6.0 + + negative rho (up, down): 4.270E-04 0.000E+00 + + total cpu time spent up to now is 616.5 secs + + total energy = -1420.90726772 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 40 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-10, avg # of iterations = 5.0 + + negative rho (up, down): 2.758E-04 0.000E+00 + + total cpu time spent up to now is 618.2 secs + + total energy = -1420.90726735 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 41 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-10, avg # of iterations = 6.0 + + negative rho (up, down): 1.944E-04 0.000E+00 + + total cpu time spent up to now is 619.7 secs + + total energy = -1420.90726703 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 42 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-10, avg # of iterations = 8.0 + + negative rho (up, down): 1.529E-04 0.000E+00 + + total cpu time spent up to now is 621.5 secs + + total energy = -1420.90726714 Ry + estimated scf accuracy < 0.00000243 Ry + + iteration # 43 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.271E-04 0.000E+00 + + total cpu time spent up to now is 623.0 secs + + total energy = -1420.90726717 Ry + estimated scf accuracy < 0.00000101 Ry + + iteration # 44 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-10, avg # of iterations = 6.0 + + negative rho (up, down): 1.105E-04 0.000E+00 + + total cpu time spent up to now is 624.7 secs + + total energy = -1420.90726731 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 45 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.13E-11, avg # of iterations = 5.0 + + negative rho (up, down): 8.280E-05 0.000E+00 + + total cpu time spent up to now is 626.3 secs + + total energy = -1420.90726737 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 46 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.13E-11, avg # of iterations = 6.0 + + negative rho (up, down): 7.841E-05 0.000E+00 + + total cpu time spent up to now is 627.9 secs + + total energy = -1420.90726734 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 47 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.13E-11, avg # of iterations = 2.0 + + negative rho (up, down): 8.059E-05 0.000E+00 + + total cpu time spent up to now is 629.5 secs + + total energy = -1420.90726730 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 48 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.13E-11, avg # of iterations = 6.0 + + negative rho (up, down): 1.004E-04 0.000E+00 + + total cpu time spent up to now is 631.1 secs + + total energy = -1420.90726726 Ry + estimated scf accuracy < 9.5E-09 Ry + + iteration # 49 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.80E-12, avg # of iterations = 4.0 + + negative rho (up, down): 1.224E-04 0.000E+00 + + total cpu time spent up to now is 632.9 secs + + total energy = -1420.90726730 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 50 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.80E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.309E-04 0.000E+00 + + total cpu time spent up to now is 634.4 secs + + total energy = -1420.90726738 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 51 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.80E-12, avg # of iterations = 5.0 + + negative rho (up, down): 9.671E-05 0.000E+00 + + total cpu time spent up to now is 636.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.9000 -9.0976 -8.9075 -8.9059 -8.9059 -8.9045 -7.1208 -7.1200 + -7.1200 -7.1193 -6.9480 -6.9478 -6.9476 -6.9476 -6.8081 -5.1755 + -5.1755 -5.1754 -5.1753 -4.8575 -4.8570 -4.8570 -4.8565 -3.6463 + -3.1239 -3.1236 -3.1236 -3.1232 -2.9429 -2.9428 -2.9427 -2.9427 + -1.8770 -1.8770 -1.8752 -1.8751 -1.7163 -1.7156 -1.7156 -1.7147 + -1.3563 -1.3560 -1.3560 -1.3554 -1.2183 -0.5121 -0.5119 -0.5101 + -0.5101 -0.1479 -0.1479 -0.1468 -0.1467 0.3254 0.3254 0.3259 + 0.3261 0.6372 0.6386 0.6386 0.6403 0.9142 0.9144 0.9144 + 0.9145 + + the Fermi energy is 0.2010 ev + +! total energy = -1420.90726743 Ry + + total all-electron energy = -17482.047404 Ry + estimated scf accuracy < 6.8E-09 Ry + smearing contrib. (-TS) = -0.05925885 Ry + internal energy E=F+TS = -1420.84800859 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1752.01056868 Ry + hartree contribution = 903.82126317 Ry + xc contribution = -92.98263906 Ry + ewald contribution = 769.02689906 Ry + one-center paw contrib. = -1248.70296307 Ry + + convergence has been achieved in 51 iterations + + negative rho (up, down): 9.671E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03333275 + atom 2 type 1 force = 0.00000000 -0.00000667 0.03329051 + atom 3 type 1 force = 0.00000000 0.00000667 0.03329051 + atom 4 type 1 force = -0.00000667 0.00000000 0.03329051 + atom 5 type 1 force = 0.00000301 0.00000301 0.03331541 + atom 6 type 1 force = 0.00000301 -0.00000301 0.03331541 + atom 7 type 1 force = 0.00000667 0.00000000 0.03329051 + atom 8 type 1 force = -0.00000301 0.00000301 0.03331541 + atom 9 type 1 force = -0.00000301 -0.00000301 0.03331541 + atom 10 type 1 force = -0.00001989 -0.00001989 -0.03705020 + atom 11 type 1 force = 0.00003891 0.00000000 -0.03705193 + atom 12 type 1 force = -0.00001989 0.00001989 -0.03705020 + atom 13 type 1 force = 0.00000000 0.00003891 -0.03705193 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03705004 + atom 15 type 1 force = -0.00000000 -0.00003891 -0.03705193 + atom 16 type 1 force = 0.00001989 -0.00001989 -0.03705020 + atom 17 type 1 force = -0.00003891 -0.00000000 -0.03705193 + atom 18 type 1 force = 0.00001989 0.00001989 -0.03705020 + atom 19 type 1 force = 0.00000000 0.00000000 0.00801142 + atom 20 type 1 force = 0.00000000 0.00024041 0.00858048 + atom 21 type 1 force = 0.00000000 -0.00024041 0.00858048 + atom 22 type 1 force = 0.00024041 0.00000000 0.00858048 + atom 23 type 1 force = -0.00015274 -0.00015274 0.00826239 + atom 24 type 1 force = -0.00015274 0.00015274 0.00826239 + atom 25 type 1 force = -0.00024041 -0.00000000 0.00858048 + atom 26 type 1 force = 0.00015274 -0.00015274 0.00826239 + atom 27 type 1 force = 0.00015274 0.00015274 0.00826239 + atom 28 type 1 force = 0.00002336 0.00002336 -0.00450106 + atom 29 type 1 force = -0.00005638 -0.00000000 -0.00492655 + atom 30 type 1 force = 0.00002336 -0.00002336 -0.00450106 + atom 31 type 1 force = -0.00000000 -0.00005638 -0.00492655 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00397032 + atom 33 type 1 force = 0.00000000 0.00005638 -0.00492655 + atom 34 type 1 force = -0.00002336 0.00002336 -0.00450106 + atom 35 type 1 force = 0.00005638 0.00000000 -0.00492655 + atom 36 type 1 force = -0.00002336 -0.00002336 -0.00450106 + + Total force = 0.028734 Total SCF correction = 0.000089 + Energy error = 1.3E-04 + Gradient error = 8.6E-03 + + number of scf cycles = 14 + number of bfgs steps = 11 + + energy old = -1420.9071401453 Ry + energy new = -1420.9072674333 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0582894886 bohr + new conv_thr = 0.0000000013 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999548 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999096 0.0000000000 0 0 0 +Al 0.9999999548 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999548 0.9999999548 0.0000000000 0 0 0 +Al 0.9999999548 1.9999999096 0.0000000000 0 0 0 +Al 1.9999999096 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999096 0.9999999548 0.0000000000 0 0 0 +Al 1.9999999096 1.9999999096 0.0000000000 0 0 0 +Al 0.4999999773 0.4999999773 0.7071067370 0 0 0 +Al 0.4999999773 1.4999999321 0.7071067370 0 0 0 +Al 0.4999999773 2.4999998869 0.7071067370 0 0 0 +Al 1.4999999321 0.4999999773 0.7071067370 0 0 0 +Al 1.4999999321 1.4999999321 0.7071067370 0 0 0 +Al 1.4999999321 2.4999998869 0.7071067370 0 0 0 +Al 2.4999998869 0.4999999773 0.7071067370 0 0 0 +Al 2.4999998869 1.4999999321 0.7071067370 0 0 0 +Al 2.4999998869 2.4999998869 0.7071067370 0 0 0 +Al 0.0000000000 0.0000000000 1.3021209702 0 0 1 +Al 0.0000000000 0.9999999548 1.3017069685 0 0 1 +Al 0.0000000000 1.9999999096 1.3017069685 0 0 1 +Al 0.9999999548 0.0000000000 1.3017069685 0 0 1 +Al 0.9999999548 0.9999999548 1.3019169826 0 0 1 +Al 0.9999999548 1.9999999096 1.3019169826 0 0 1 +Al 1.9999999096 0.0000000000 1.3017069685 0 0 1 +Al 1.9999999096 0.9999999548 1.3019169826 0 0 1 +Al 1.9999999096 1.9999999096 1.3019169826 0 0 1 +Al 0.4999999773 0.4999999773 1.8949697499 0 0 1 +Al 0.4999999773 1.4999999321 1.8959267872 0 0 1 +Al 0.4999999773 2.4999998869 1.8949697499 0 0 1 +Al 1.4999999321 0.4999999773 1.8959267872 0 0 1 +Al 1.4999999321 1.4999999321 1.8937309516 0 0 1 +Al 1.4999999321 2.4999998869 1.8959267872 0 0 1 +Al 2.4999998869 0.4999999773 1.8949697499 0 0 1 +Al 2.4999998869 1.4999999321 1.8959267872 0 0 1 +Al 2.4999998869 2.4999998869 1.8949697499 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.083E-04 0.000E+00 + + total cpu time spent up to now is 638.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.0 + + negative rho (up, down): 1.008E-04 0.000E+00 + + total cpu time spent up to now is 640.7 secs + + total energy = -1420.90686683 Ry + estimated scf accuracy < 0.00762645 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-06, avg # of iterations = 1.0 + + negative rho (up, down): 8.920E-05 0.000E+00 + + total cpu time spent up to now is 642.2 secs + + total energy = -1420.90660646 Ry + estimated scf accuracy < 0.00207489 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-06, avg # of iterations = 2.0 + + negative rho (up, down): 7.241E-05 0.000E+00 + + total cpu time spent up to now is 643.7 secs + + total energy = -1420.90689488 Ry + estimated scf accuracy < 0.00004183 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.87E-08, avg # of iterations = 6.0 + + negative rho (up, down): 5.518E-05 0.000E+00 + + total cpu time spent up to now is 645.3 secs + + total energy = -1420.90690826 Ry + estimated scf accuracy < 0.00005705 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.87E-08, avg # of iterations = 4.0 + + negative rho (up, down): 3.685E-05 0.000E+00 + + total cpu time spent up to now is 646.9 secs + + total energy = -1420.90692043 Ry + estimated scf accuracy < 0.00003791 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.51E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.937E-05 0.000E+00 + + total cpu time spent up to now is 648.6 secs + + total energy = -1420.90691831 Ry + estimated scf accuracy < 0.00002055 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.90E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.025E-06 0.000E+00 + + total cpu time spent up to now is 650.2 secs + + total energy = -1420.90691560 Ry + estimated scf accuracy < 0.00001149 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-08, avg # of iterations = 1.0 + + negative rho (up, down): 8.319E-07 0.000E+00 + + total cpu time spent up to now is 651.7 secs + + total energy = -1420.90691311 Ry + estimated scf accuracy < 0.00000801 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.41E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.805E-07 0.000E+00 + + total cpu time spent up to now is 653.2 secs + + total energy = -1420.90691191 Ry + estimated scf accuracy < 0.00000176 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-09, avg # of iterations = 5.0 + + negative rho (up, down): 2.525E-07 0.000E+00 + + total cpu time spent up to now is 654.9 secs + + total energy = -1420.90691523 Ry + estimated scf accuracy < 0.00000420 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-09, avg # of iterations = 7.0 + + negative rho (up, down): 1.914E-07 0.000E+00 + + total cpu time spent up to now is 656.7 secs + + total energy = -1420.90691707 Ry + estimated scf accuracy < 0.00003032 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.060E-07 0.000E+00 + + total cpu time spent up to now is 658.2 secs + + total energy = -1420.90691151 Ry + estimated scf accuracy < 0.00002160 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.015E-06 0.000E+00 + + total cpu time spent up to now is 660.0 secs + + total energy = -1420.90691423 Ry + estimated scf accuracy < 0.00000076 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.05E-10, avg # of iterations = 3.0 + + negative rho (up, down): 2.962E-05 0.000E+00 + + total cpu time spent up to now is 662.3 secs + + total energy = -1420.90691540 Ry + estimated scf accuracy < 0.00000236 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.05E-10, avg # of iterations = 2.0 + + negative rho (up, down): 8.085E-05 0.000E+00 + + total cpu time spent up to now is 663.9 secs + + total energy = -1420.90691572 Ry + estimated scf accuracy < 0.00000372 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.05E-10, avg # of iterations = 5.0 + + negative rho (up, down): 1.251E-04 0.000E+00 + + total cpu time spent up to now is 665.6 secs + + total energy = -1420.90691900 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-10, avg # of iterations = 9.0 + + negative rho (up, down): 2.253E-04 0.000E+00 + + total cpu time spent up to now is 667.3 secs + + total energy = -1420.90692087 Ry + estimated scf accuracy < 0.00000052 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-10, avg # of iterations = 2.0 + + negative rho (up, down): 2.014E-04 0.000E+00 + + total cpu time spent up to now is 668.7 secs + + total energy = -1420.90692113 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.560E-04 0.000E+00 + + total cpu time spent up to now is 670.2 secs + + total energy = -1420.90692164 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.45E-11, avg # of iterations = 9.0 + + negative rho (up, down): 1.436E-04 0.000E+00 + + total cpu time spent up to now is 672.3 secs + + total energy = -1420.90692162 Ry + estimated scf accuracy < 0.00000061 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.45E-11, avg # of iterations = 3.0 + + negative rho (up, down): 1.102E-04 0.000E+00 + + total cpu time spent up to now is 673.8 secs + + total energy = -1420.90692146 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.45E-11, avg # of iterations = 6.0 + + negative rho (up, down): 1.153E-04 0.000E+00 + + total cpu time spent up to now is 675.4 secs + + total energy = -1420.90692147 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.45E-11, avg # of iterations = 1.0 + + negative rho (up, down): 1.070E-04 0.000E+00 + + total cpu time spent up to now is 677.0 secs + + total energy = -1420.90692147 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.51E-11, avg # of iterations = 1.0 + + negative rho (up, down): 1.055E-04 0.000E+00 + + total cpu time spent up to now is 678.6 secs + + total energy = -1420.90692148 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-11, avg # of iterations = 2.0 + + negative rho (up, down): 9.874E-05 0.000E+00 + + total cpu time spent up to now is 680.2 secs + + total energy = -1420.90692150 Ry + estimated scf accuracy < 3.5E-09 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 8.0 + + negative rho (up, down): 9.826E-05 0.000E+00 + + total cpu time spent up to now is 681.9 secs + + total energy = -1420.90692151 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 1.0 + + negative rho (up, down): 9.696E-05 0.000E+00 + + total cpu time spent up to now is 683.4 secs + + total energy = -1420.90692152 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 28 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 8.0 + + negative rho (up, down): 9.440E-05 0.000E+00 + + total cpu time spent up to now is 685.1 secs + + total energy = -1420.90692160 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 29 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 8.0 + + negative rho (up, down): 9.538E-05 0.000E+00 + + total cpu time spent up to now is 686.9 secs + + total energy = -1420.90692160 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 30 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 6.0 + + negative rho (up, down): 1.009E-04 0.000E+00 + + total cpu time spent up to now is 688.6 secs + + total energy = -1420.90692158 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 31 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.017E-04 0.000E+00 + + total cpu time spent up to now is 690.1 secs + + total energy = -1420.90692158 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 32 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 1.0 + + negative rho (up, down): 1.030E-04 0.000E+00 + + total cpu time spent up to now is 691.6 secs + + total energy = -1420.90692158 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 33 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 1.0 + + negative rho (up, down): 1.047E-04 0.000E+00 + + total cpu time spent up to now is 693.2 secs + + total energy = -1420.90692158 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 34 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 1.0 + + negative rho (up, down): 1.003E-04 0.000E+00 + + total cpu time spent up to now is 694.7 secs + + total energy = -1420.90692158 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 35 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 6.0 + + negative rho (up, down): 9.646E-05 0.000E+00 + + total cpu time spent up to now is 696.3 secs + + total energy = -1420.90692157 Ry + estimated scf accuracy < 1.9E-09 Ry + + iteration # 36 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.78E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.836E-05 0.000E+00 + + total cpu time spent up to now is 697.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.9355 -9.0993 -8.9436 -8.9419 -8.9419 -8.9404 -7.1230 -7.1222 + -7.1222 -7.1215 -6.9849 -6.9847 -6.9845 -6.9845 -6.7986 -5.1783 + -5.1783 -5.1782 -5.1781 -4.8488 -4.8483 -4.8483 -4.8477 -3.6253 + -3.1625 -3.1622 -3.1622 -3.1618 -2.9353 -2.9352 -2.9351 -2.9351 + -1.9192 -1.9192 -1.9172 -1.9172 -1.6963 -1.6955 -1.6955 -1.6945 + -1.3589 -1.3585 -1.3585 -1.3579 -1.1835 -0.5447 -0.5445 -0.5425 + -0.5425 -0.1524 -0.1524 -0.1512 -0.1511 0.3422 0.3422 0.3428 + 0.3430 0.6693 0.6708 0.6708 0.6727 0.9256 0.9259 0.9259 + 0.9260 + + the Fermi energy is 0.2052 ev + +! total energy = -1420.90692156 Ry + + total all-electron energy = -17482.047059 Ry + estimated scf accuracy < 8.2E-10 Ry + smearing contrib. (-TS) = -0.04774046 Ry + internal energy E=F+TS = -1420.85918110 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1761.37390203 Ry + hartree contribution = 908.52440434 Ry + xc contribution = -93.07871514 Ry + ewald contribution = 773.79455890 Ry + one-center paw contrib. = -1248.72552717 Ry + + convergence has been achieved in 36 iterations + + negative rho (up, down): 9.836E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03374963 + atom 2 type 1 force = 0.00000000 -0.00000827 0.03370724 + atom 3 type 1 force = 0.00000000 0.00000827 0.03370724 + atom 4 type 1 force = -0.00000827 -0.00000000 0.03370724 + atom 5 type 1 force = 0.00000368 0.00000368 0.03373265 + atom 6 type 1 force = 0.00000368 -0.00000368 0.03373265 + atom 7 type 1 force = 0.00000827 0.00000000 0.03370724 + atom 8 type 1 force = -0.00000368 0.00000368 0.03373265 + atom 9 type 1 force = -0.00000368 -0.00000368 0.03373265 + atom 10 type 1 force = -0.00002060 -0.00002060 -0.03953864 + atom 11 type 1 force = 0.00004075 0.00000000 -0.03953999 + atom 12 type 1 force = -0.00002060 0.00002060 -0.03953864 + atom 13 type 1 force = -0.00000000 0.00004075 -0.03953999 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03953893 + atom 15 type 1 force = 0.00000000 -0.00004075 -0.03953999 + atom 16 type 1 force = 0.00002060 -0.00002060 -0.03953864 + atom 17 type 1 force = -0.00004075 -0.00000000 -0.03953999 + atom 18 type 1 force = 0.00002060 0.00002060 -0.03953864 + atom 19 type 1 force = 0.00000000 0.00000000 0.00821912 + atom 20 type 1 force = 0.00000000 0.00026635 0.00882673 + atom 21 type 1 force = 0.00000000 -0.00026635 0.00882673 + atom 22 type 1 force = 0.00026635 0.00000000 0.00882673 + atom 23 type 1 force = -0.00016972 -0.00016972 0.00848540 + atom 24 type 1 force = -0.00016972 0.00016972 0.00848540 + atom 25 type 1 force = -0.00026635 0.00000000 0.00882673 + atom 26 type 1 force = 0.00016972 -0.00016972 0.00848540 + atom 27 type 1 force = 0.00016972 0.00016972 0.00848540 + atom 28 type 1 force = 0.00002510 0.00002510 -0.00264789 + atom 29 type 1 force = -0.00006029 0.00000000 -0.00311802 + atom 30 type 1 force = 0.00002510 -0.00002510 -0.00264789 + atom 31 type 1 force = -0.00000000 -0.00006029 -0.00311802 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00205971 + atom 33 type 1 force = -0.00000000 0.00006029 -0.00311802 + atom 34 type 1 force = -0.00002510 0.00002510 -0.00264789 + atom 35 type 1 force = 0.00006029 -0.00000000 -0.00311802 + atom 36 type 1 force = -0.00002510 -0.00002510 -0.00264789 + + Total force = 0.027173 Total SCF correction = 0.000030 + Energy error = 3.5E-04 + Gradient error = 8.8E-03 + + number of scf cycles = 15 + number of bfgs steps = 12 + + energy old = -1420.9072674333 Ry + energy new = -1420.9069215625 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.0089418203 bohr + new conv_thr = 0.0000000013 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999542 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999084 0.0000000000 0 0 0 +Al 0.9999999542 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999542 0.9999999542 0.0000000000 0 0 0 +Al 0.9999999542 1.9999999084 0.0000000000 0 0 0 +Al 1.9999999084 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999084 0.9999999542 0.0000000000 0 0 0 +Al 1.9999999084 1.9999999084 0.0000000000 0 0 0 +Al 0.4999999770 0.4999999770 0.7071067366 0 0 0 +Al 0.4999999770 1.4999999312 0.7071067366 0 0 0 +Al 0.4999999770 2.4999998854 0.7071067366 0 0 0 +Al 1.4999999312 0.4999999770 0.7071067366 0 0 0 +Al 1.4999999312 1.4999999312 0.7071067366 0 0 0 +Al 1.4999999312 2.4999998854 0.7071067366 0 0 0 +Al 2.4999998854 0.4999999770 0.7071067366 0 0 0 +Al 2.4999998854 1.4999999312 0.7071067366 0 0 0 +Al 2.4999998854 2.4999998854 0.7071067366 0 0 0 +Al 0.0000000000 0.0000000000 1.3068188020 0 0 1 +Al 0.0000000000 0.9999999542 1.3064114228 0 0 1 +Al 0.0000000000 1.9999999084 1.3064114228 0 0 1 +Al 0.9999999542 0.0000000000 1.3064114228 0 0 1 +Al 0.9999999542 0.9999999542 1.3066171791 0 0 1 +Al 0.9999999542 1.9999999084 1.3066171791 0 0 1 +Al 1.9999999084 0.0000000000 1.3064114228 0 0 1 +Al 1.9999999084 0.9999999542 1.3066171791 0 0 1 +Al 1.9999999084 1.9999999084 1.3066171791 0 0 1 +Al 0.4999999770 0.4999999770 1.9040640493 0 0 1 +Al 0.4999999770 1.4999999312 1.9049802977 0 0 1 +Al 0.4999999770 2.4999998854 1.9040640493 0 0 1 +Al 1.4999999312 0.4999999770 1.9049802977 0 0 1 +Al 1.4999999312 1.4999999312 1.9028788748 0 0 1 +Al 1.4999999312 2.4999998854 1.9049802977 0 0 1 +Al 2.4999998854 0.4999999770 1.9040640493 0 0 1 +Al 2.4999998854 1.4999999312 1.9049802977 0 0 1 +Al 2.4999998854 2.4999998854 1.9040640493 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.010E-04 0.000E+00 + + total cpu time spent up to now is 700.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 1.009E-04 0.000E+00 + + total cpu time spent up to now is 702.9 secs + + total energy = -1420.90723961 Ry + estimated scf accuracy < 0.00551825 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.11E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.191E-04 0.000E+00 + + total cpu time spent up to now is 704.5 secs + + total energy = -1420.90704775 Ry + estimated scf accuracy < 0.00151750 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.401E-04 0.000E+00 + + total cpu time spent up to now is 706.1 secs + + total energy = -1420.90725662 Ry + estimated scf accuracy < 0.00003585 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.32E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.560E-04 0.000E+00 + + total cpu time spent up to now is 707.9 secs + + total energy = -1420.90727727 Ry + estimated scf accuracy < 0.00005591 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.32E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.177E-04 0.000E+00 + + total cpu time spent up to now is 709.4 secs + + total energy = -1420.90727212 Ry + estimated scf accuracy < 0.00001551 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-08, avg # of iterations = 5.0 + + negative rho (up, down): 3.433E-04 0.000E+00 + + total cpu time spent up to now is 711.0 secs + + total energy = -1420.90728030 Ry + estimated scf accuracy < 0.00004236 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.036E-04 0.000E+00 + + total cpu time spent up to now is 712.5 secs + + total energy = -1420.90727899 Ry + estimated scf accuracy < 0.00003386 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-08, avg # of iterations = 1.0 + + negative rho (up, down): 6.190E-04 0.000E+00 + + total cpu time spent up to now is 714.0 secs + + total energy = -1420.90727684 Ry + estimated scf accuracy < 0.00002245 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-08, avg # of iterations = 2.0 + + negative rho (up, down): 9.739E-04 0.000E+00 + + total cpu time spent up to now is 715.5 secs + + total energy = -1420.90728088 Ry + estimated scf accuracy < 0.00000300 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.78E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.114E-03 0.000E+00 + + total cpu time spent up to now is 717.0 secs + + total energy = -1420.90728313 Ry + estimated scf accuracy < 0.00000222 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.06E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.231E-03 0.000E+00 + + total cpu time spent up to now is 718.5 secs + + total energy = -1420.90728453 Ry + estimated scf accuracy < 0.00000582 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.06E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.313E-03 0.000E+00 + + total cpu time spent up to now is 720.0 secs + + total energy = -1420.90728507 Ry + estimated scf accuracy < 0.00000326 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.06E-09, avg # of iterations = 4.0 + + negative rho (up, down): 1.095E-03 0.000E+00 + + total cpu time spent up to now is 722.2 secs + + total energy = -1420.90728383 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.36E-10, avg # of iterations = 4.0 + + negative rho (up, down): 9.496E-04 0.000E+00 + + total cpu time spent up to now is 723.9 secs + + total energy = -1420.90728275 Ry + estimated scf accuracy < 0.00000117 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.36E-10, avg # of iterations = 4.0 + + negative rho (up, down): 8.254E-04 0.000E+00 + + total cpu time spent up to now is 725.6 secs + + total energy = -1420.90728163 Ry + estimated scf accuracy < 0.00000299 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.36E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.493E-04 0.000E+00 + + total cpu time spent up to now is 727.2 secs + + total energy = -1420.90727952 Ry + estimated scf accuracy < 0.00000174 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.36E-10, avg # of iterations = 8.0 + + negative rho (up, down): 5.593E-04 0.000E+00 + + total cpu time spent up to now is 728.9 secs + + total energy = -1420.90728011 Ry + estimated scf accuracy < 0.00000148 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.36E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.216E-04 0.000E+00 + + total cpu time spent up to now is 730.5 secs + + total energy = -1420.90727992 Ry + estimated scf accuracy < 0.00000141 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.36E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.331E-04 0.000E+00 + + total cpu time spent up to now is 732.1 secs + + total energy = -1420.90727934 Ry + estimated scf accuracy < 0.00000136 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.36E-10, avg # of iterations = 5.0 + + negative rho (up, down): 2.274E-04 0.000E+00 + + total cpu time spent up to now is 733.7 secs + + total energy = -1420.90727946 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 7.0 + + negative rho (up, down): 1.773E-04 0.000E+00 + + total cpu time spent up to now is 735.4 secs + + total energy = -1420.90727951 Ry + estimated scf accuracy < 0.00000056 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.538E-04 0.000E+00 + + total cpu time spent up to now is 736.9 secs + + total energy = -1420.90727949 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 6.0 + + negative rho (up, down): 1.326E-04 0.000E+00 + + total cpu time spent up to now is 738.6 secs + + total energy = -1420.90727958 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.12E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.061E-04 0.000E+00 + + total cpu time spent up to now is 740.1 secs + + total energy = -1420.90727961 Ry + estimated scf accuracy < 7.0E-09 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.48E-12, avg # of iterations = 10.0 + + negative rho (up, down): 1.040E-04 0.000E+00 + + total cpu time spent up to now is 742.0 secs + + total energy = -1420.90727962 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.48E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.024E-04 0.000E+00 + + total cpu time spent up to now is 743.6 secs + + total energy = -1420.90727962 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.48E-12, avg # of iterations = 9.0 + + negative rho (up, down): 9.905E-05 0.000E+00 + + total cpu time spent up to now is 745.2 secs + + total energy = -1420.90727963 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 28 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.48E-12, avg # of iterations = 1.0 + + negative rho (up, down): 9.583E-05 0.000E+00 + + total cpu time spent up to now is 746.8 secs + + total energy = -1420.90727962 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 29 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.48E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.615E-05 0.000E+00 + + total cpu time spent up to now is 748.3 secs + + total energy = -1420.90727963 Ry + estimated scf accuracy < 3.8E-09 Ry + + iteration # 30 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.54E-12, avg # of iterations = 9.0 + + negative rho (up, down): 1.016E-04 0.000E+00 + + total cpu time spent up to now is 750.1 secs + + total energy = -1420.90727965 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 31 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.54E-12, avg # of iterations = 9.0 + + negative rho (up, down): 1.084E-04 0.000E+00 + + total cpu time spent up to now is 751.9 secs + + total energy = -1420.90727964 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 32 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.54E-12, avg # of iterations = 5.0 + + negative rho (up, down): 1.119E-04 0.000E+00 + + total cpu time spent up to now is 753.6 secs + + total energy = -1420.90727964 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 33 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.54E-12, avg # of iterations = 6.0 + + negative rho (up, down): 9.685E-05 0.000E+00 + + total cpu time spent up to now is 755.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.9052 -9.0977 -8.9128 -8.9112 -8.9112 -8.9098 -7.1210 -7.1202 + -7.1202 -7.1195 -6.9534 -6.9532 -6.9530 -6.9530 -6.8065 -5.1758 + -5.1758 -5.1757 -5.1756 -4.8560 -4.8556 -4.8556 -4.8550 -3.6430 + -3.1296 -3.1293 -3.1293 -3.1289 -2.9416 -2.9415 -2.9414 -2.9414 + -1.8832 -1.8832 -1.8814 -1.8813 -1.7131 -1.7123 -1.7123 -1.7114 + -1.3566 -1.3562 -1.3562 -1.3556 -1.2128 -0.5169 -0.5166 -0.5148 + -0.5148 -0.1485 -0.1485 -0.1473 -0.1473 0.3280 0.3280 0.3286 + 0.3288 0.6422 0.6437 0.6437 0.6454 0.9160 0.9163 0.9163 + 0.9164 + + the Fermi energy is 0.2017 ev + +! total energy = -1420.90727964 Ry + + total all-electron energy = -17482.047417 Ry + estimated scf accuracy < 5.2E-10 Ry + smearing contrib. (-TS) = -0.05747902 Ry + internal energy E=F+TS = -1420.84980062 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1753.44664360 Ry + hartree contribution = 904.54294994 Ry + xc contribution = -92.99729676 Ry + ewald contribution = 769.75756507 Ry + one-center paw contrib. = -1248.70637527 Ry + + convergence has been achieved in 33 iterations + + negative rho (up, down): 9.685E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03340203 + atom 2 type 1 force = 0.00000000 -0.00000708 0.03335964 + atom 3 type 1 force = -0.00000000 0.00000708 0.03335964 + atom 4 type 1 force = -0.00000708 -0.00000000 0.03335964 + atom 5 type 1 force = 0.00000323 0.00000323 0.03338450 + atom 6 type 1 force = 0.00000323 -0.00000323 0.03338450 + atom 7 type 1 force = 0.00000708 0.00000000 0.03335964 + atom 8 type 1 force = -0.00000323 0.00000323 0.03338450 + atom 9 type 1 force = -0.00000323 -0.00000323 0.03338450 + atom 10 type 1 force = -0.00002007 -0.00002007 -0.03742001 + atom 11 type 1 force = 0.00003905 0.00000000 -0.03742173 + atom 12 type 1 force = -0.00002007 0.00002007 -0.03742001 + atom 13 type 1 force = -0.00000000 0.00003905 -0.03742173 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03741989 + atom 15 type 1 force = 0.00000000 -0.00003905 -0.03742173 + atom 16 type 1 force = 0.00002007 -0.00002007 -0.03742001 + atom 17 type 1 force = -0.00003905 -0.00000000 -0.03742173 + atom 18 type 1 force = 0.00002007 0.00002007 -0.03742001 + atom 19 type 1 force = 0.00000000 0.00000000 0.00803984 + atom 20 type 1 force = 0.00000000 0.00024424 0.00861499 + atom 21 type 1 force = 0.00000000 -0.00024424 0.00861499 + atom 22 type 1 force = 0.00024424 0.00000000 0.00861499 + atom 23 type 1 force = -0.00015527 -0.00015527 0.00829346 + atom 24 type 1 force = -0.00015527 0.00015527 0.00829346 + atom 25 type 1 force = -0.00024424 0.00000000 0.00861499 + atom 26 type 1 force = 0.00015527 -0.00015527 0.00829346 + atom 27 type 1 force = 0.00015527 0.00015527 0.00829346 + atom 28 type 1 force = 0.00002382 0.00002382 -0.00423065 + atom 29 type 1 force = -0.00005700 0.00000000 -0.00466280 + atom 30 type 1 force = 0.00002382 -0.00002382 -0.00423065 + atom 31 type 1 force = -0.00000000 -0.00005700 -0.00466280 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00369158 + atom 33 type 1 force = 0.00000000 0.00005700 -0.00466280 + atom 34 type 1 force = -0.00002382 0.00002382 -0.00423065 + atom 35 type 1 force = 0.00005700 -0.00000000 -0.00466280 + atom 36 type 1 force = -0.00002382 -0.00002382 -0.00423065 + + Total force = 0.028440 Total SCF correction = 0.000011 + Energy error = 1.2E-05 + Gradient error = 8.6E-03 + + number of scf cycles = 16 + number of bfgs steps = 12 + + energy old = -1420.9072674333 Ry + energy new = -1420.9072796433 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0268254609 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999544 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999087 0.0000000000 0 0 0 +Al 0.9999999544 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999544 0.9999999544 0.0000000000 0 0 0 +Al 0.9999999544 1.9999999087 0.0000000000 0 0 0 +Al 1.9999999087 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999087 0.9999999544 0.0000000000 0 0 0 +Al 1.9999999087 1.9999999087 0.0000000000 0 0 0 +Al 0.4999999771 0.4999999771 0.7071067367 0 0 0 +Al 0.4999999771 1.4999999315 0.7071067367 0 0 0 +Al 0.4999999771 2.4999998859 0.7071067367 0 0 0 +Al 1.4999999315 0.4999999771 0.7071067367 0 0 0 +Al 1.4999999315 1.4999999315 0.7071067367 0 0 0 +Al 1.4999999315 2.4999998859 0.7071067367 0 0 0 +Al 2.4999998859 0.4999999771 0.7071067367 0 0 0 +Al 2.4999998859 1.4999999315 0.7071067367 0 0 0 +Al 2.4999998859 2.4999998859 0.7071067367 0 0 0 +Al 0.0000000000 0.0000000000 1.3069344468 0 0 1 +Al 0.0000000000 0.9999999544 1.3064910561 0 0 1 +Al 0.0000000000 1.9999999087 1.3064910561 0 0 1 +Al 0.9999999544 0.0000000000 1.3064910561 0 0 1 +Al 0.9999999544 0.9999999544 1.3067004872 0 0 1 +Al 0.9999999544 1.9999999087 1.3067004872 0 0 1 +Al 1.9999999087 0.0000000000 1.3064910561 0 0 1 +Al 1.9999999087 0.9999999544 1.3067004872 0 0 1 +Al 1.9999999087 1.9999999087 1.3067004872 0 0 1 +Al 0.4999999771 0.4999999771 1.8991179564 0 0 1 +Al 0.4999999771 1.4999999315 1.9000620686 0 0 1 +Al 0.4999999771 2.4999998859 1.8991179564 0 0 1 +Al 1.4999999315 0.4999999771 1.9000620686 0 0 1 +Al 1.4999999315 1.4999999315 1.8979060510 0 0 1 +Al 1.4999999315 2.4999998859 1.9000620686 0 0 1 +Al 2.4999998859 0.4999999771 1.8991179564 0 0 1 +Al 2.4999998859 1.4999999315 1.9000620686 0 0 1 +Al 2.4999998859 2.4999998859 1.8991179564 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 9.964E-05 0.000E+00 + + total cpu time spent up to now is 758.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.0 + + negative rho (up, down): 9.773E-05 0.000E+00 + + total cpu time spent up to now is 759.9 secs + + total energy = -1420.90815205 Ry + estimated scf accuracy < 0.00098880 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.16E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.052E-05 0.000E+00 + + total cpu time spent up to now is 761.5 secs + + total energy = -1420.90803126 Ry + estimated scf accuracy < 0.00041070 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.80E-07, avg # of iterations = 6.0 + + negative rho (up, down): 8.910E-05 0.000E+00 + + total cpu time spent up to now is 763.2 secs + + total energy = -1420.90815569 Ry + estimated scf accuracy < 0.00031613 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.93E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.052E-05 0.000E+00 + + total cpu time spent up to now is 764.7 secs + + total energy = -1420.90818487 Ry + estimated scf accuracy < 0.00030668 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.84E-07, avg # of iterations = 1.0 + + negative rho (up, down): 7.258E-05 0.000E+00 + + total cpu time spent up to now is 766.2 secs + + total energy = -1420.90804359 Ry + estimated scf accuracy < 0.00064856 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.84E-07, avg # of iterations = 5.0 + + negative rho (up, down): 7.104E-05 0.000E+00 + + total cpu time spent up to now is 767.9 secs + + total energy = -1420.90815664 Ry + estimated scf accuracy < 0.00046899 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.84E-07, avg # of iterations = 1.0 + + negative rho (up, down): 6.444E-05 0.000E+00 + + total cpu time spent up to now is 769.4 secs + + total energy = -1420.90814694 Ry + estimated scf accuracy < 0.00037103 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.84E-07, avg # of iterations = 1.0 + + negative rho (up, down): 6.194E-05 0.000E+00 + + total cpu time spent up to now is 770.9 secs + + total energy = -1420.90814639 Ry + estimated scf accuracy < 0.00025652 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.38E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.899E-05 0.000E+00 + + total cpu time spent up to now is 772.5 secs + + total energy = -1420.90814502 Ry + estimated scf accuracy < 0.00023427 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.17E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.215E-05 0.000E+00 + + total cpu time spent up to now is 774.0 secs + + total energy = -1420.90814060 Ry + estimated scf accuracy < 0.00020876 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.93E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.774E-05 0.000E+00 + + total cpu time spent up to now is 775.7 secs + + total energy = -1420.90813523 Ry + estimated scf accuracy < 0.00016169 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.220E-05 0.000E+00 + + total cpu time spent up to now is 777.2 secs + + total energy = -1420.90811624 Ry + estimated scf accuracy < 0.00011001 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.274E-05 0.000E+00 + + total cpu time spent up to now is 778.8 secs + + total energy = -1420.90813292 Ry + estimated scf accuracy < 0.00004267 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.95E-08, avg # of iterations = 5.0 + + negative rho (up, down): 8.208E-06 0.000E+00 + + total cpu time spent up to now is 780.3 secs + + total energy = -1420.90813176 Ry + estimated scf accuracy < 0.00003812 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.53E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.102E-06 0.000E+00 + + total cpu time spent up to now is 782.6 secs + + total energy = -1420.90813197 Ry + estimated scf accuracy < 0.00001381 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.596E-06 0.000E+00 + + total cpu time spent up to now is 784.2 secs + + total energy = -1420.90813128 Ry + estimated scf accuracy < 0.00000899 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.437E-06 0.000E+00 + + total cpu time spent up to now is 785.8 secs + + total energy = -1420.90813173 Ry + estimated scf accuracy < 0.00000322 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.98E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.312E-06 0.000E+00 + + total cpu time spent up to now is 787.5 secs + + total energy = -1420.90813234 Ry + estimated scf accuracy < 0.00000095 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.83E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.572E-06 0.000E+00 + + total cpu time spent up to now is 789.0 secs + + total energy = -1420.90813226 Ry + estimated scf accuracy < 0.00000056 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.22E-10, avg # of iterations = 7.0 + + negative rho (up, down): 1.904E-06 0.000E+00 + + total cpu time spent up to now is 790.7 secs + + total energy = -1420.90813294 Ry + estimated scf accuracy < 0.00000062 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.22E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.867E-06 0.000E+00 + + total cpu time spent up to now is 792.4 secs + + total energy = -1420.90813329 Ry + estimated scf accuracy < 0.00000042 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.92E-10, avg # of iterations = 5.0 + + negative rho (up, down): 1.141E-05 0.000E+00 + + total cpu time spent up to now is 793.9 secs + + total energy = -1420.90813334 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.607E-05 0.000E+00 + + total cpu time spent up to now is 795.5 secs + + total energy = -1420.90813408 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-10, avg # of iterations = 6.0 + + negative rho (up, down): 7.857E-05 0.000E+00 + + total cpu time spent up to now is 797.0 secs + + total energy = -1420.90813475 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 25 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.88E-11, avg # of iterations = 7.0 + + negative rho (up, down): 9.951E-05 0.000E+00 + + total cpu time spent up to now is 798.7 secs + + total energy = -1420.90813510 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 26 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.88E-11, avg # of iterations = 2.0 + + negative rho (up, down): 1.053E-04 0.000E+00 + + total cpu time spent up to now is 800.2 secs + + total energy = -1420.90813521 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 27 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.88E-11, avg # of iterations = 5.0 + + negative rho (up, down): 1.006E-04 0.000E+00 + + total cpu time spent up to now is 801.8 secs + + total energy = -1420.90813525 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 28 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.77E-11, avg # of iterations = 6.0 + + negative rho (up, down): 1.082E-04 0.000E+00 + + total cpu time spent up to now is 803.4 secs + + total energy = -1420.90813527 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 29 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.77E-11, avg # of iterations = 2.0 + + negative rho (up, down): 9.978E-05 0.000E+00 + + total cpu time spent up to now is 804.9 secs + + total energy = -1420.90813527 Ry + estimated scf accuracy < 5.8E-09 Ry + + iteration # 30 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.34E-12, avg # of iterations = 8.0 + + negative rho (up, down): 9.651E-05 0.000E+00 + + total cpu time spent up to now is 806.7 secs + + total energy = -1420.90813525 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 31 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.34E-12, avg # of iterations = 5.0 + + negative rho (up, down): 1.037E-04 0.000E+00 + + total cpu time spent up to now is 808.8 secs + + total energy = -1420.90813526 Ry + estimated scf accuracy < 9.5E-09 Ry + + iteration # 32 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.34E-12, avg # of iterations = 2.0 + + negative rho (up, down): 1.000E-04 0.000E+00 + + total cpu time spent up to now is 810.3 secs + + total energy = -1420.90813527 Ry + estimated scf accuracy < 6.5E-09 Ry + + iteration # 33 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.34E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.660E-05 0.000E+00 + + total cpu time spent up to now is 811.8 secs + + total energy = -1420.90813528 Ry + estimated scf accuracy < 1.5E-09 Ry + + iteration # 34 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-12, avg # of iterations = 6.0 + + negative rho (up, down): 9.535E-05 0.000E+00 + + total cpu time spent up to now is 813.5 secs + + total energy = -1420.90813529 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 35 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.281E-05 0.000E+00 + + total cpu time spent up to now is 815.1 secs + + total energy = -1420.90813529 Ry + estimated scf accuracy < 6.8E-09 Ry + + iteration # 36 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-12, avg # of iterations = 8.0 + + negative rho (up, down): 9.372E-05 0.000E+00 + + total cpu time spent up to now is 816.8 secs + + total energy = -1420.90813529 Ry + estimated scf accuracy < 1.2E-09 Ry + + iteration # 37 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.751E-05 0.000E+00 + + total cpu time spent up to now is 818.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.9176 -9.1017 -8.9254 -8.9237 -8.9237 -8.9223 -7.1252 -7.1244 + -7.1244 -7.1237 -6.9663 -6.9662 -6.9660 -6.9660 -6.7982 -5.1803 + -5.1803 -5.1801 -5.1800 -4.8481 -4.8476 -4.8476 -4.8471 -3.6318 + -3.1433 -3.1429 -3.1429 -3.1426 -2.9341 -2.9341 -2.9340 -2.9340 + -1.8986 -1.8986 -1.8967 -1.8966 -1.7024 -1.7016 -1.7016 -1.7007 + -1.3610 -1.3606 -1.3606 -1.3600 -1.1954 -0.5277 -0.5274 -0.5255 + -0.5255 -0.1551 -0.1551 -0.1539 -0.1539 0.3372 0.3372 0.3378 + 0.3380 0.6577 0.6592 0.6592 0.6611 0.9254 0.9257 0.9257 + 0.9258 + + the Fermi energy is 0.2032 ev + +! total energy = -1420.90813529 Ry + + total all-electron energy = -17482.048272 Ry + estimated scf accuracy < 2.9E-10 Ry + smearing contrib. (-TS) = -0.05155127 Ry + internal energy E=F+TS = -1420.85658402 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1757.09578654 Ry + hartree contribution = 906.38363817 Ry + xc contribution = -93.04229611 Ry + ewald contribution = 771.61433193 Ry + one-center paw contrib. = -1248.71647147 Ry + + convergence has been achieved in 37 iterations + + negative rho (up, down): 9.751E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03371659 + atom 2 type 1 force = 0.00000000 -0.00000762 0.03367217 + atom 3 type 1 force = 0.00000000 0.00000762 0.03367217 + atom 4 type 1 force = -0.00000762 0.00000000 0.03367217 + atom 5 type 1 force = 0.00000310 0.00000310 0.03369808 + atom 6 type 1 force = 0.00000310 -0.00000310 0.03369808 + atom 7 type 1 force = 0.00000762 0.00000000 0.03367217 + atom 8 type 1 force = -0.00000310 0.00000310 0.03369808 + atom 9 type 1 force = -0.00000310 -0.00000310 0.03369808 + atom 10 type 1 force = -0.00002426 -0.00002426 -0.03762223 + atom 11 type 1 force = 0.00004008 0.00000000 -0.03762661 + atom 12 type 1 force = -0.00002426 0.00002426 -0.03762223 + atom 13 type 1 force = -0.00000000 0.00004008 -0.03762661 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03762477 + atom 15 type 1 force = 0.00000000 -0.00004008 -0.03762661 + atom 16 type 1 force = 0.00002426 -0.00002426 -0.03762223 + atom 17 type 1 force = -0.00004008 -0.00000000 -0.03762661 + atom 18 type 1 force = 0.00002426 0.00002426 -0.03762223 + atom 19 type 1 force = 0.00000000 0.00000000 0.00602803 + atom 20 type 1 force = 0.00000000 0.00026184 0.00665881 + atom 21 type 1 force = 0.00000000 -0.00026184 0.00665881 + atom 22 type 1 force = 0.00026184 0.00000000 0.00665881 + atom 23 type 1 force = -0.00016524 -0.00016524 0.00632311 + atom 24 type 1 force = -0.00016524 0.00016524 0.00632311 + atom 25 type 1 force = -0.00026184 0.00000000 0.00665881 + atom 26 type 1 force = 0.00016524 -0.00016524 0.00632311 + atom 27 type 1 force = 0.00016524 0.00016524 0.00632311 + atom 28 type 1 force = 0.00002946 0.00002946 -0.00235961 + atom 29 type 1 force = -0.00006066 0.00000000 -0.00282674 + atom 30 type 1 force = 0.00002946 -0.00002946 -0.00235961 + atom 31 type 1 force = 0.00000000 -0.00006066 -0.00282674 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00178773 + atom 33 type 1 force = 0.00000000 0.00006066 -0.00282674 + atom 34 type 1 force = -0.00002946 0.00002946 -0.00235961 + atom 35 type 1 force = 0.00006066 0.00000000 -0.00282674 + atom 36 type 1 force = -0.00002946 -0.00002946 -0.00235961 + + Total force = 0.020762 Total SCF correction = 0.000019 + Energy error = 8.6E-04 + Gradient error = 6.7E-03 + + number of scf cycles = 17 + number of bfgs steps = 13 + + energy old = -1420.9072796433 Ry + energy new = -1420.9081352868 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0402381914 bohr + new conv_thr = 0.0000000067 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999539 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999077 0.0000000000 0 0 0 +Al 0.9999999539 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999539 0.9999999539 0.0000000000 0 0 0 +Al 0.9999999539 1.9999999077 0.0000000000 0 0 0 +Al 1.9999999077 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999077 0.9999999539 0.0000000000 0 0 0 +Al 1.9999999077 1.9999999077 0.0000000000 0 0 0 +Al 0.4999999769 0.4999999769 0.7071067364 0 0 0 +Al 0.4999999769 1.4999999307 0.7071067364 0 0 0 +Al 0.4999999769 2.4999998846 0.7071067364 0 0 0 +Al 1.4999999307 0.4999999769 0.7071067364 0 0 0 +Al 1.4999999307 1.4999999307 0.7071067364 0 0 0 +Al 1.4999999307 2.4999998846 0.7071067364 0 0 0 +Al 2.4999998846 0.4999999769 0.7071067364 0 0 0 +Al 2.4999998846 1.4999999307 0.7071067364 0 0 0 +Al 2.4999998846 2.4999998846 0.7071067364 0 0 0 +Al 0.0000000000 0.0000000000 1.3143661098 0 0 1 +Al 0.0000000000 0.9999999539 1.3139502917 0 0 1 +Al 0.0000000000 1.9999999077 1.3139502917 0 0 1 +Al 0.9999999539 0.0000000000 1.3139502917 0 0 1 +Al 0.9999999539 0.9999999539 1.3141166672 0 0 1 +Al 0.9999999539 1.9999999077 1.3141166672 0 0 1 +Al 1.9999999077 0.0000000000 1.3139502917 0 0 1 +Al 1.9999999077 0.9999999539 1.3141166672 0 0 1 +Al 1.9999999077 1.9999999077 1.3141166672 0 0 1 +Al 0.4999999769 0.4999999769 1.9023578643 0 0 1 +Al 0.4999999769 1.4999999307 1.9032347364 0 0 1 +Al 0.4999999769 2.4999998846 1.9023578643 0 0 1 +Al 1.4999999307 0.4999999769 1.9032347364 0 0 1 +Al 1.4999999307 1.4999999307 1.9012457137 0 0 1 +Al 1.4999999307 2.4999998846 1.9032347364 0 0 1 +Al 2.4999998846 0.4999999769 1.9023578643 0 0 1 +Al 2.4999998846 1.4999999307 1.9032347364 0 0 1 +Al 2.4999998846 2.4999998846 1.9023578643 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 9.852E-05 0.000E+00 + + total cpu time spent up to now is 821.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.0 + + negative rho (up, down): 9.717E-05 0.000E+00 + + total cpu time spent up to now is 822.9 secs + + total energy = -1420.90916861 Ry + estimated scf accuracy < 0.00930467 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.62E-06, avg # of iterations = 1.0 + + negative rho (up, down): 9.675E-05 0.000E+00 + + total cpu time spent up to now is 824.5 secs + + total energy = -1420.90906351 Ry + estimated scf accuracy < 0.00199739 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.85E-06, avg # of iterations = 5.0 + + negative rho (up, down): 9.620E-05 0.000E+00 + + total cpu time spent up to now is 826.1 secs + + total energy = -1420.90935918 Ry + estimated scf accuracy < 0.00016977 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-07, avg # of iterations = 5.0 + + negative rho (up, down): 9.620E-05 0.000E+00 + + total cpu time spent up to now is 827.8 secs + + total energy = -1420.90938920 Ry + estimated scf accuracy < 0.00018632 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.647E-05 0.000E+00 + + total cpu time spent up to now is 829.3 secs + + total energy = -1420.90936805 Ry + estimated scf accuracy < 0.00013451 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-07, avg # of iterations = 4.0 + + negative rho (up, down): 9.680E-05 0.000E+00 + + total cpu time spent up to now is 830.9 secs + + total energy = -1420.90939017 Ry + estimated scf accuracy < 0.00004096 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-08, avg # of iterations = 5.0 + + negative rho (up, down): 9.719E-05 0.000E+00 + + total cpu time spent up to now is 832.4 secs + + total energy = -1420.90938604 Ry + estimated scf accuracy < 0.00007579 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-08, avg # of iterations = 1.0 + + negative rho (up, down): 9.785E-05 0.000E+00 + + total cpu time spent up to now is 834.0 secs + + total energy = -1420.90938474 Ry + estimated scf accuracy < 0.00002840 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.63E-08, avg # of iterations = 1.0 + + negative rho (up, down): 9.941E-05 0.000E+00 + + total cpu time spent up to now is 835.5 secs + + total energy = -1420.90938475 Ry + estimated scf accuracy < 0.00000742 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.87E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.003E-04 0.000E+00 + + total cpu time spent up to now is 837.2 secs + + total energy = -1420.90938575 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.65E-10, avg # of iterations = 7.0 + + negative rho (up, down): 1.015E-04 0.000E+00 + + total cpu time spent up to now is 839.0 secs + + total energy = -1420.90938595 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.068E-04 0.000E+00 + + total cpu time spent up to now is 840.6 secs + + total energy = -1420.90938592 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-10, avg # of iterations = 6.0 + + negative rho (up, down): 1.079E-04 0.000E+00 + + total cpu time spent up to now is 843.2 secs + + total energy = -1420.90938599 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.084E-04 0.000E+00 + + total cpu time spent up to now is 844.8 secs + + total energy = -1420.90938597 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.107E-04 0.000E+00 + + total cpu time spent up to now is 846.4 secs + + total energy = -1420.90938597 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.170E-04 0.000E+00 + + total cpu time spent up to now is 847.9 secs + + total energy = -1420.90938599 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.222E-04 0.000E+00 + + total cpu time spent up to now is 849.5 secs + + total energy = -1420.90938603 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.239E-04 0.000E+00 + + total cpu time spent up to now is 851.0 secs + + total energy = -1420.90938604 Ry + estimated scf accuracy < 0.00000023 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-10, avg # of iterations = 1.0 + + negative rho (up, down): 1.283E-04 0.000E+00 + + total cpu time spent up to now is 852.5 secs + + total energy = -1420.90938603 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-10, avg # of iterations = 2.0 + + negative rho (up, down): 1.249E-04 0.000E+00 + + total cpu time spent up to now is 854.1 secs + + total energy = -1420.90938603 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-11, avg # of iterations = 6.0 + + negative rho (up, down): 9.640E-05 0.000E+00 + + total cpu time spent up to now is 855.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.8988 -9.1080 -8.9064 -8.9048 -8.9048 -8.9034 -7.1312 -7.1305 + -7.1305 -7.1298 -6.9472 -6.9470 -6.9468 -6.9468 -6.7922 -5.1863 + -5.1863 -5.1861 -5.1860 -4.8419 -4.8415 -4.8415 -4.8410 -3.6347 + -3.1235 -3.1231 -3.1231 -3.1228 -2.9274 -2.9274 -2.9273 -2.9273 + -1.8782 -1.8782 -1.8763 -1.8763 -1.7050 -1.7043 -1.7043 -1.7035 + -1.3671 -1.3667 -1.3667 -1.3661 -1.2023 -0.5092 -0.5090 -0.5072 + -0.5072 -0.1635 -0.1635 -0.1625 -0.1625 0.3354 0.3354 0.3360 + 0.3361 0.6502 0.6516 0.6516 0.6533 0.9313 0.9316 0.9316 + 0.9316 + + the Fermi energy is 0.2014 ev + +! total energy = -1420.90938601 Ry + + total all-electron energy = -17482.049523 Ry + estimated scf accuracy < 2.3E-09 Ry + smearing contrib. (-TS) = -0.05372635 Ry + internal energy E=F+TS = -1420.85565966 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1752.83900544 Ry + hartree contribution = 904.26134821 Ry + xc contribution = -93.01624298 Ry + ewald contribution = 769.44798025 Ry + one-center paw contrib. = -1248.70973970 Ry + + convergence has been achieved in 21 iterations + + negative rho (up, down): 9.640E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03384265 + atom 2 type 1 force = 0.00000000 -0.00000646 0.03379982 + atom 3 type 1 force = -0.00000000 0.00000646 0.03379982 + atom 4 type 1 force = -0.00000646 0.00000000 0.03379982 + atom 5 type 1 force = 0.00000192 0.00000192 0.03382386 + atom 6 type 1 force = 0.00000192 -0.00000192 0.03382386 + atom 7 type 1 force = 0.00000646 0.00000000 0.03379982 + atom 8 type 1 force = -0.00000192 0.00000192 0.03382386 + atom 9 type 1 force = -0.00000192 -0.00000192 0.03382386 + atom 10 type 1 force = -0.00002552 -0.00002552 -0.03497560 + atom 11 type 1 force = 0.00002797 0.00000000 -0.03498244 + atom 12 type 1 force = -0.00002552 0.00002552 -0.03497560 + atom 13 type 1 force = 0.00000000 0.00002797 -0.03498244 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03498587 + atom 15 type 1 force = 0.00000000 -0.00002797 -0.03498244 + atom 16 type 1 force = 0.00002552 -0.00002552 -0.03497560 + atom 17 type 1 force = -0.00002797 -0.00000000 -0.03498244 + atom 18 type 1 force = 0.00002552 0.00002552 -0.03497560 + atom 19 type 1 force = 0.00000000 0.00000000 0.00152386 + atom 20 type 1 force = -0.00000000 0.00024835 0.00211231 + atom 21 type 1 force = 0.00000000 -0.00024835 0.00211231 + atom 22 type 1 force = 0.00024835 -0.00000000 0.00211231 + atom 23 type 1 force = -0.00015478 -0.00015478 0.00183098 + atom 24 type 1 force = -0.00015478 0.00015478 0.00183098 + atom 25 type 1 force = -0.00024835 -0.00000000 0.00211231 + atom 26 type 1 force = 0.00015478 -0.00015478 0.00183098 + atom 27 type 1 force = 0.00015478 0.00015478 0.00183098 + atom 28 type 1 force = 0.00003310 0.00003310 -0.00061648 + atom 29 type 1 force = -0.00005136 0.00000000 -0.00106569 + atom 30 type 1 force = 0.00003310 -0.00003310 -0.00061648 + atom 31 type 1 force = 0.00000000 -0.00005136 -0.00106569 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00008766 + atom 33 type 1 force = -0.00000000 0.00005136 -0.00106569 + atom 34 type 1 force = -0.00003310 0.00003310 -0.00061648 + atom 35 type 1 force = 0.00005136 -0.00000000 -0.00106569 + atom 36 type 1 force = -0.00003310 -0.00003310 -0.00061648 + + Total force = 0.006297 Total SCF correction = 0.000039 + Energy error = 1.3E-03 + Gradient error = 2.1E-03 + + number of scf cycles = 18 + number of bfgs steps = 14 + + energy old = -1420.9081352868 Ry + energy new = -1420.9093860090 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0171125497 bohr + new conv_thr = 0.0000000021 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999536 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999073 0.0000000000 0 0 0 +Al 0.9999999536 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999536 0.9999999536 0.0000000000 0 0 0 +Al 0.9999999536 1.9999999073 0.0000000000 0 0 0 +Al 1.9999999073 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999073 0.9999999536 0.0000000000 0 0 0 +Al 1.9999999073 1.9999999073 0.0000000000 0 0 0 +Al 0.4999999768 0.4999999768 0.7071067362 0 0 0 +Al 0.4999999768 1.4999999304 0.7071067362 0 0 0 +Al 0.4999999768 2.4999998841 0.7071067362 0 0 0 +Al 1.4999999304 0.4999999768 0.7071067362 0 0 0 +Al 1.4999999304 1.4999999304 0.7071067362 0 0 0 +Al 1.4999999304 2.4999998841 0.7071067362 0 0 0 +Al 2.4999998841 0.4999999768 0.7071067362 0 0 0 +Al 2.4999998841 1.4999999304 0.7071067362 0 0 0 +Al 2.4999998841 2.4999998841 0.7071067362 0 0 0 +Al 0.0000000000 0.0000000000 1.3174212446 0 0 1 +Al 0.0000000000 0.9999999536 1.3171225650 0 0 1 +Al 0.0000000000 1.9999999073 1.3171225650 0 0 1 +Al 0.9999999536 0.0000000000 1.3171225650 0 0 1 +Al 0.9999999536 0.9999999536 1.3172229102 0 0 1 +Al 0.9999999536 1.9999999073 1.3172229102 0 0 1 +Al 1.9999999073 0.0000000000 1.3171225650 0 0 1 +Al 1.9999999073 0.9999999536 1.3172229102 0 0 1 +Al 1.9999999073 1.9999999073 1.3172229102 0 0 1 +Al 0.4999999768 0.4999999768 1.9036884274 0 0 1 +Al 0.4999999768 1.4999999304 1.9044553542 0 0 1 +Al 0.4999999768 2.4999998841 1.9036884274 0 0 1 +Al 1.4999999304 0.4999999768 1.9044553542 0 0 1 +Al 1.4999999304 1.4999999304 1.9027127069 0 0 1 +Al 1.4999999304 2.4999998841 1.9044553542 0 0 1 +Al 2.4999998841 0.4999999768 1.9036884274 0 0 1 +Al 2.4999998841 1.4999999304 1.9044553542 0 0 1 +Al 2.4999998841 2.4999998841 1.9036884274 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 9.620E-05 0.000E+00 + + total cpu time spent up to now is 858.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 9.468E-05 0.000E+00 + + total cpu time spent up to now is 860.4 secs + + total energy = -1420.90948824 Ry + estimated scf accuracy < 0.00124601 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-06, avg # of iterations = 2.0 + + negative rho (up, down): 9.189E-05 0.000E+00 + + total cpu time spent up to now is 862.0 secs + + total energy = -1420.90943724 Ry + estimated scf accuracy < 0.00038715 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.58E-07, avg # of iterations = 4.0 + + negative rho (up, down): 9.109E-05 0.000E+00 + + total cpu time spent up to now is 863.7 secs + + total energy = -1420.90950422 Ry + estimated scf accuracy < 0.00007516 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.96E-08, avg # of iterations = 2.0 + + negative rho (up, down): 8.998E-05 0.000E+00 + + total cpu time spent up to now is 865.4 secs + + total energy = -1420.90950960 Ry + estimated scf accuracy < 0.00001104 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-08, avg # of iterations = 5.0 + + negative rho (up, down): 8.946E-05 0.000E+00 + + total cpu time spent up to now is 867.0 secs + + total energy = -1420.90951203 Ry + estimated scf accuracy < 0.00000083 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.66E-10, avg # of iterations = 6.0 + + negative rho (up, down): 8.859E-05 0.000E+00 + + total cpu time spent up to now is 868.8 secs + + total energy = -1420.90951234 Ry + estimated scf accuracy < 0.00000266 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.66E-10, avg # of iterations = 2.0 + + negative rho (up, down): 8.824E-05 0.000E+00 + + total cpu time spent up to now is 870.4 secs + + total energy = -1420.90951237 Ry + estimated scf accuracy < 0.00000100 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.66E-10, avg # of iterations = 1.0 + + negative rho (up, down): 8.889E-05 0.000E+00 + + total cpu time spent up to now is 872.0 secs + + total energy = -1420.90951220 Ry + estimated scf accuracy < 0.00000082 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.56E-10, avg # of iterations = 6.0 + + negative rho (up, down): 8.911E-05 0.000E+00 + + total cpu time spent up to now is 873.6 secs + + total energy = -1420.90951234 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 12.0 + + negative rho (up, down): 8.926E-05 0.000E+00 + + total cpu time spent up to now is 875.5 secs + + total energy = -1420.90951239 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 2.0 + + negative rho (up, down): 8.907E-05 0.000E+00 + + total cpu time spent up to now is 877.1 secs + + total energy = -1420.90951238 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 2.0 + + negative rho (up, down): 8.938E-05 0.000E+00 + + total cpu time spent up to now is 878.7 secs + + total energy = -1420.90951239 Ry + estimated scf accuracy < 0.00000044 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 1.0 + + negative rho (up, down): 8.964E-05 0.000E+00 + + total cpu time spent up to now is 880.3 secs + + total energy = -1420.90951242 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 5.0 + + negative rho (up, down): 8.926E-05 0.000E+00 + + total cpu time spent up to now is 882.0 secs + + total energy = -1420.90951235 Ry + estimated scf accuracy < 0.00000068 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 3.0 + + negative rho (up, down): 8.928E-05 0.000E+00 + + total cpu time spent up to now is 883.8 secs + + total energy = -1420.90951236 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 5.0 + + negative rho (up, down): 9.012E-05 0.000E+00 + + total cpu time spent up to now is 885.6 secs + + total energy = -1420.90951235 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 17 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 6.0 + + negative rho (up, down): 9.115E-05 0.000E+00 + + total cpu time spent up to now is 887.4 secs + + total energy = -1420.90951236 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 18 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-11, avg # of iterations = 2.0 + + negative rho (up, down): 9.535E-05 0.000E+00 + + total cpu time spent up to now is 889.1 secs + + total energy = -1420.90951237 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 19 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.98E-11, avg # of iterations = 6.0 + + negative rho (up, down): 9.454E-05 0.000E+00 + + total cpu time spent up to now is 890.8 secs + + total energy = -1420.90951238 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 20 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.98E-11, avg # of iterations = 2.0 + + negative rho (up, down): 9.572E-05 0.000E+00 + + total cpu time spent up to now is 892.5 secs + + total energy = -1420.90951238 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 21 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-11, avg # of iterations = 6.0 + + negative rho (up, down): 9.778E-05 0.000E+00 + + total cpu time spent up to now is 894.3 secs + + total energy = -1420.90951238 Ry + estimated scf accuracy < 2.9E-09 Ry + + iteration # 22 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.66E-12, avg # of iterations = 7.0 + + negative rho (up, down): 9.873E-05 0.000E+00 + + total cpu time spent up to now is 896.0 secs + + total energy = -1420.90951239 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 23 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.66E-12, avg # of iterations = 1.0 + + negative rho (up, down): 1.003E-04 0.000E+00 + + total cpu time spent up to now is 897.6 secs + + total energy = -1420.90951239 Ry + estimated scf accuracy < 7.7E-09 Ry + + iteration # 24 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.66E-12, avg # of iterations = 6.0 + + negative rho (up, down): 9.599E-05 0.000E+00 + + total cpu time spent up to now is 899.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.8914 -9.1107 -8.8988 -8.8974 -8.8974 -8.8961 -7.1337 -7.1331 + -7.1331 -7.1326 -6.9396 -6.9394 -6.9393 -6.9393 -6.7896 -5.1889 + -5.1889 -5.1888 -5.1887 -4.8391 -4.8387 -4.8387 -4.8383 -3.6359 + -3.1156 -3.1154 -3.1154 -3.1151 -2.9245 -2.9245 -2.9244 -2.9244 + -1.8702 -1.8702 -1.8685 -1.8685 -1.7061 -1.7055 -1.7055 -1.7047 + -1.3697 -1.3694 -1.3694 -1.3689 -1.2049 -0.5018 -0.5016 -0.5000 + -0.5000 -0.1671 -0.1671 -0.1662 -0.1662 0.3347 0.3347 0.3352 + 0.3353 0.6474 0.6486 0.6486 0.6501 0.9339 0.9341 0.9341 + 0.9342 + + the Fermi energy is 0.2006 ev + +! total energy = -1420.90951239 Ry + + total all-electron energy = -17482.049649 Ry + estimated scf accuracy < 3.7E-10 Ry + smearing contrib. (-TS) = -0.05458980 Ry + internal energy E=F+TS = -1420.85492259 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1751.08959979 Ry + hartree contribution = 903.38925623 Ry + xc contribution = -93.00624116 Ry + ewald contribution = 768.55895232 Ry + one-center paw contrib. = -1248.70729020 Ry + + convergence has been achieved in 24 iterations + + negative rho (up, down): 9.599E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03388938 + atom 2 type 1 force = 0.00000000 -0.00000527 0.03385476 + atom 3 type 1 force = 0.00000000 0.00000527 0.03385476 + atom 4 type 1 force = -0.00000527 0.00000000 0.03385476 + atom 5 type 1 force = 0.00000128 0.00000128 0.03387417 + atom 6 type 1 force = 0.00000128 -0.00000128 0.03387417 + atom 7 type 1 force = 0.00000527 0.00000000 0.03385476 + atom 8 type 1 force = -0.00000128 0.00000128 0.03387417 + atom 9 type 1 force = -0.00000128 -0.00000128 0.03387417 + atom 10 type 1 force = -0.00001887 -0.00001887 -0.03392144 + atom 11 type 1 force = 0.00001147 -0.00000000 -0.03392486 + atom 12 type 1 force = -0.00001887 0.00001887 -0.03392144 + atom 13 type 1 force = -0.00000000 0.00001147 -0.03392486 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03393712 + atom 15 type 1 force = -0.00000000 -0.00001147 -0.03392486 + atom 16 type 1 force = 0.00001887 -0.00001887 -0.03392144 + atom 17 type 1 force = -0.00001147 0.00000000 -0.03392486 + atom 18 type 1 force = 0.00001887 0.00001887 -0.03392144 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00027706 + atom 20 type 1 force = 0.00000000 0.00022064 0.00016688 + atom 21 type 1 force = 0.00000000 -0.00022064 0.00016688 + atom 22 type 1 force = 0.00022064 -0.00000000 0.00016688 + atom 23 type 1 force = -0.00013746 -0.00013746 -0.00003188 + atom 24 type 1 force = -0.00013746 0.00013746 -0.00003188 + atom 25 type 1 force = -0.00022064 0.00000000 0.00016688 + atom 26 type 1 force = 0.00013746 -0.00013746 -0.00003188 + atom 27 type 1 force = 0.00013746 0.00013746 -0.00003188 + atom 28 type 1 force = 0.00002654 0.00002654 0.00015312 + atom 29 type 1 force = -0.00003290 0.00000000 -0.00024323 + atom 30 type 1 force = 0.00002654 -0.00002654 0.00015312 + atom 31 type 1 force = -0.00000000 -0.00003290 -0.00024323 + atom 32 type 1 force = 0.00000000 0.00000000 0.00061474 + atom 33 type 1 force = 0.00000000 0.00003290 -0.00024323 + atom 34 type 1 force = -0.00002654 0.00002654 0.00015312 + atom 35 type 1 force = 0.00003290 -0.00000000 -0.00024323 + atom 36 type 1 force = -0.00002654 -0.00002654 0.00015312 + + Total force = 0.000949 Total SCF correction = 0.000009 + Energy error = 1.3E-04 + Gradient error = 6.1E-04 + + number of scf cycles = 19 + number of bfgs steps = 15 + + energy old = -1420.9093860090 Ry + energy new = -1420.9095123855 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0005303887 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999536 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999073 0.0000000000 0 0 0 +Al 0.9999999536 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999536 0.9999999536 0.0000000000 0 0 0 +Al 0.9999999536 1.9999999073 0.0000000000 0 0 0 +Al 1.9999999073 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999073 0.9999999536 0.0000000000 0 0 0 +Al 1.9999999073 1.9999999073 0.0000000000 0 0 0 +Al 0.4999999768 0.4999999768 0.7071067362 0 0 0 +Al 0.4999999768 1.4999999304 0.7071067362 0 0 0 +Al 0.4999999768 2.4999998840 0.7071067362 0 0 0 +Al 1.4999999304 0.4999999768 0.7071067362 0 0 0 +Al 1.4999999304 1.4999999304 0.7071067362 0 0 0 +Al 1.4999999304 2.4999998840 0.7071067362 0 0 0 +Al 2.4999998840 0.4999999768 0.7071067362 0 0 0 +Al 2.4999998840 1.4999999304 0.7071067362 0 0 0 +Al 2.4999998840 2.4999998840 0.7071067362 0 0 0 +Al 0.0000000000 0.0000000000 1.3174613175 0 0 1 +Al 0.0000000000 0.9999999536 1.3171835811 0 0 1 +Al 0.0000000000 1.9999999073 1.3171835811 0 0 1 +Al 0.9999999536 0.0000000000 1.3171835811 0 0 1 +Al 0.9999999536 0.9999999536 1.3172744723 0 0 1 +Al 0.9999999536 1.9999999073 1.3172744723 0 0 1 +Al 1.9999999073 0.0000000000 1.3171835811 0 0 1 +Al 1.9999999073 0.9999999536 1.3172744723 0 0 1 +Al 1.9999999073 1.9999999073 1.3172744723 0 0 1 +Al 0.4999999768 0.4999999768 1.9037645973 0 0 1 +Al 0.4999999768 1.4999999304 1.9045125757 0 0 1 +Al 0.4999999768 2.4999998840 1.9037645973 0 0 1 +Al 1.4999999304 0.4999999768 1.9045125757 0 0 1 +Al 1.4999999304 1.4999999304 1.9028110288 0 0 1 +Al 1.4999999304 2.4999998840 1.9045125757 0 0 1 +Al 2.4999998840 0.4999999768 1.9037645973 0 0 1 +Al 2.4999998840 1.4999999304 1.9045125757 0 0 1 +Al 2.4999998840 2.4999998840 1.9037645973 0 0 1 + + + + Writing output data file ./tmp/Al.save/ + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 9.598E-05 0.000E+00 + + total cpu time spent up to now is 902.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.88E-11, avg # of iterations = 13.0 + + negative rho (up, down): 9.599E-05 0.000E+00 + + total cpu time spent up to now is 905.6 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 0.00000062 Ry + + iteration # 2 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.73E-10, avg # of iterations = 1.0 + + negative rho (up, down): 9.601E-05 0.000E+00 + + total cpu time spent up to now is 907.4 secs + + total energy = -1420.90951273 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 3 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-10, avg # of iterations = 2.0 + + negative rho (up, down): 9.609E-05 0.000E+00 + + total cpu time spent up to now is 909.0 secs + + total energy = -1420.90951274 Ry + estimated scf accuracy < 2.5E-09 Ry + + iteration # 4 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 14.0 + + negative rho (up, down): 9.608E-05 0.000E+00 + + total cpu time spent up to now is 911.1 secs + + total energy = -1420.90951275 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 5 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 1.0 + + negative rho (up, down): 9.609E-05 0.000E+00 + + total cpu time spent up to now is 912.7 secs + + total energy = -1420.90951275 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 6 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 1.0 + + negative rho (up, down): 9.609E-05 0.000E+00 + + total cpu time spent up to now is 914.4 secs + + total energy = -1420.90951275 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 7 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 8.0 + + negative rho (up, down): 9.613E-05 0.000E+00 + + total cpu time spent up to now is 916.4 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.622E-05 0.000E+00 + + total cpu time spent up to now is 918.1 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 1.0 + + negative rho (up, down): 9.629E-05 0.000E+00 + + total cpu time spent up to now is 919.7 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 8.9E-09 Ry + + iteration # 10 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.628E-05 0.000E+00 + + total cpu time spent up to now is 921.2 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 4.8E-09 Ry + + iteration # 11 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 1.0 + + negative rho (up, down): 9.631E-05 0.000E+00 + + total cpu time spent up to now is 922.7 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 5.2E-09 Ry + + iteration # 12 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.633E-05 0.000E+00 + + total cpu time spent up to now is 924.3 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 2.9E-09 Ry + + iteration # 13 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-12, avg # of iterations = 6.0 + + negative rho (up, down): 9.636E-05 0.000E+00 + + total cpu time spent up to now is 925.9 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 2.0E-09 Ry + + iteration # 14 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.85E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.639E-05 0.000E+00 + + total cpu time spent up to now is 927.5 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 3.1E-09 Ry + + iteration # 15 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.85E-12, avg # of iterations = 1.0 + + negative rho (up, down): 9.652E-05 0.000E+00 + + total cpu time spent up to now is 929.2 secs + + total energy = -1420.90951276 Ry + estimated scf accuracy < 1.5E-09 Ry + + iteration # 16 ecut= 20.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-12, avg # of iterations = 2.0 + + negative rho (up, down): 9.598E-05 0.000E+00 + + total cpu time spent up to now is 930.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 8553 PWs) bands (ev): + + -10.8912 -9.1108 -8.8986 -8.8972 -8.8972 -8.8960 -7.1338 -7.1332 + -7.1332 -7.1327 -6.9394 -6.9392 -6.9391 -6.9391 -6.7897 -5.1889 + -5.1889 -5.1888 -5.1888 -4.8392 -4.8388 -4.8388 -4.8384 -3.6361 + -3.1154 -3.1152 -3.1152 -3.1149 -2.9246 -2.9245 -2.9245 -2.9245 + -1.8700 -1.8700 -1.8683 -1.8683 -1.7062 -1.7056 -1.7056 -1.7050 + -1.3697 -1.3694 -1.3694 -1.3689 -1.2052 -0.5016 -0.5014 -0.4998 + -0.4998 -0.1672 -0.1672 -0.1663 -0.1663 0.3345 0.3345 0.3350 + 0.3352 0.6472 0.6484 0.6484 0.6498 0.9338 0.9340 0.9340 + 0.9340 + + the Fermi energy is 0.2006 ev + +! total energy = -1420.90951276 Ry + + total all-electron energy = -17482.049650 Ry + estimated scf accuracy < 1.8E-10 Ry + smearing contrib. (-TS) = -0.05466227 Ry + internal energy E=F+TS = -1420.85485048 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1751.02439652 Ry + hartree contribution = 903.35685078 Ry + xc contribution = -93.00563858 Ry + ewald contribution = 768.52548200 Ry + one-center paw contrib. = -1248.70714817 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 9.598E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03388763 + atom 2 type 1 force = 0.00000000 -0.00000530 0.03385435 + atom 3 type 1 force = -0.00000000 0.00000530 0.03385435 + atom 4 type 1 force = -0.00000530 -0.00000000 0.03385435 + atom 5 type 1 force = 0.00000114 0.00000114 0.03387305 + atom 6 type 1 force = 0.00000114 -0.00000114 0.03387305 + atom 7 type 1 force = 0.00000530 0.00000000 0.03385435 + atom 8 type 1 force = -0.00000114 0.00000114 0.03387305 + atom 9 type 1 force = -0.00000114 -0.00000114 0.03387305 + atom 10 type 1 force = -0.00001737 -0.00001737 -0.03390161 + atom 11 type 1 force = 0.00000949 0.00000000 -0.03390404 + atom 12 type 1 force = -0.00001737 0.00001737 -0.03390161 + atom 13 type 1 force = 0.00000000 0.00000949 -0.03390404 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03391740 + atom 15 type 1 force = -0.00000000 -0.00000949 -0.03390404 + atom 16 type 1 force = 0.00001737 -0.00001737 -0.03390161 + atom 17 type 1 force = -0.00000949 0.00000000 -0.03390404 + atom 18 type 1 force = 0.00001737 0.00001737 -0.03390161 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00027417 + atom 20 type 1 force = 0.00000000 0.00021539 0.00014416 + atom 21 type 1 force = 0.00000000 -0.00021539 0.00014416 + atom 22 type 1 force = 0.00021539 -0.00000000 0.00014416 + atom 23 type 1 force = -0.00013430 -0.00013430 -0.00004260 + atom 24 type 1 force = -0.00013430 0.00013430 -0.00004260 + atom 25 type 1 force = -0.00021539 0.00000000 0.00014416 + atom 26 type 1 force = 0.00013430 -0.00013430 -0.00004260 + atom 27 type 1 force = 0.00013430 0.00013430 -0.00004260 + atom 28 type 1 force = 0.00002479 0.00002479 0.00014491 + atom 29 type 1 force = -0.00003034 0.00000000 -0.00024107 + atom 30 type 1 force = 0.00002479 -0.00002479 0.00014491 + atom 31 type 1 force = 0.00000000 -0.00003034 -0.00024107 + atom 32 type 1 force = 0.00000000 0.00000000 0.00059529 + atom 33 type 1 force = -0.00000000 0.00003034 -0.00024107 + atom 34 type 1 force = -0.00002479 0.00002479 0.00014491 + atom 35 type 1 force = 0.00003034 0.00000000 -0.00024107 + atom 36 type 1 force = -0.00002479 -0.00002479 0.00014491 + + Total force = 0.000915 Total SCF correction = 0.000010 + Energy error = 3.7E-07 + Gradient error = 6.0E-04 + + bfgs converged in 20 scf cycles and 16 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1420.9095127556 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999536 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999073 0.0000000000 0 0 0 +Al 0.9999999536 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999536 0.9999999536 0.0000000000 0 0 0 +Al 0.9999999536 1.9999999073 0.0000000000 0 0 0 +Al 1.9999999073 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999073 0.9999999536 0.0000000000 0 0 0 +Al 1.9999999073 1.9999999073 0.0000000000 0 0 0 +Al 0.4999999768 0.4999999768 0.7071067362 0 0 0 +Al 0.4999999768 1.4999999304 0.7071067362 0 0 0 +Al 0.4999999768 2.4999998840 0.7071067362 0 0 0 +Al 1.4999999304 0.4999999768 0.7071067362 0 0 0 +Al 1.4999999304 1.4999999304 0.7071067362 0 0 0 +Al 1.4999999304 2.4999998840 0.7071067362 0 0 0 +Al 2.4999998840 0.4999999768 0.7071067362 0 0 0 +Al 2.4999998840 1.4999999304 0.7071067362 0 0 0 +Al 2.4999998840 2.4999998840 0.7071067362 0 0 0 +Al 0.0000000000 0.0000000000 1.3174613175 0 0 1 +Al 0.0000000000 0.9999999536 1.3171835811 0 0 1 +Al 0.0000000000 1.9999999073 1.3171835811 0 0 1 +Al 0.9999999536 0.0000000000 1.3171835811 0 0 1 +Al 0.9999999536 0.9999999536 1.3172744723 0 0 1 +Al 0.9999999536 1.9999999073 1.3172744723 0 0 1 +Al 1.9999999073 0.0000000000 1.3171835811 0 0 1 +Al 1.9999999073 0.9999999536 1.3172744723 0 0 1 +Al 1.9999999073 1.9999999073 1.3172744723 0 0 1 +Al 0.4999999768 0.4999999768 1.9037645973 0 0 1 +Al 0.4999999768 1.4999999304 1.9045125757 0 0 1 +Al 0.4999999768 2.4999998840 1.9037645973 0 0 1 +Al 1.4999999304 0.4999999768 1.9045125757 0 0 1 +Al 1.4999999304 1.4999999304 1.9028110288 0 0 1 +Al 1.4999999304 2.4999998840 1.9045125757 0 0 1 +Al 2.4999998840 0.4999999768 1.9037645973 0 0 1 +Al 2.4999998840 1.4999999304 1.9045125757 0 0 1 +Al 2.4999998840 2.4999998840 1.9037645973 0 0 1 +End final coordinates + + + + Writing output data file ./tmp/Al.save/ + + init_run : 1.04s CPU 1.73s WALL ( 1 calls) + electrons : 800.31s CPU 879.52s WALL ( 20 calls) + update_pot : 15.76s CPU 16.94s WALL ( 19 calls) + forces : 14.07s CPU 17.07s WALL ( 20 calls) + + Called by init_run: + wfcinit : 0.15s CPU 0.17s WALL ( 1 calls) + potinit : 0.63s CPU 1.10s WALL ( 1 calls) + hinit0 : 0.12s CPU 0.13s WALL ( 1 calls) + + Called by electrons: + c_bands : 211.81s CPU 221.67s WALL ( 557 calls) + sum_band : 109.41s CPU 132.88s WALL ( 557 calls) + v_of_rho : 45.35s CPU 51.19s WALL ( 576 calls) + newd : 80.68s CPU 109.94s WALL ( 576 calls) + PAW_pot : 356.44s CPU 368.20s WALL ( 595 calls) + mix_rho : 17.41s CPU 18.77s WALL ( 557 calls) + + Called by c_bands: + init_us_2 : 5.12s CPU 5.48s WALL ( 1134 calls) + regterg : 192.35s CPU 201.30s WALL ( 557 calls) + + Called by *egterg: + rdiaghg : 5.98s CPU 6.66s WALL ( 2721 calls) + h_psi : 148.73s CPU 154.14s WALL ( 2742 calls) + s_psi : 10.18s CPU 10.72s WALL ( 2742 calls) + g_psi : 0.31s CPU 0.32s WALL ( 2184 calls) + + Called by h_psi: + h_psi:calbec : 14.85s CPU 15.58s WALL ( 2742 calls) + vloc_psi : 123.26s CPU 127.54s WALL ( 2742 calls) + add_vuspsi : 10.25s CPU 10.60s WALL ( 2742 calls) + + General routines + calbec : 20.08s CPU 21.09s WALL ( 3398 calls) + fft : 44.87s CPU 47.57s WALL ( 6496 calls) + ffts : 8.45s CPU 8.72s WALL ( 7983 calls) + fftw : 124.49s CPU 128.88s WALL ( 118053 calls) + interpolate : 4.34s CPU 4.91s WALL ( 576 calls) + + Parallel routines + fft_scatt_xy : 11.69s CPU 12.15s WALL ( 132532 calls) + fft_scatt_yz : 72.45s CPU 74.35s WALL ( 132532 calls) + + PWSCF : 14m 5.93s CPU 15m31.60s WALL + + + This run was terminated on: 10:14:43 20May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_12121110 b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_12121110 new file mode 100644 index 0000000..417d064 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_12121110 @@ -0,0 +1,828 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 17:27:52 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 14 processors + + MPI processes distributed on 1 nodes + 23162 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + Found identity + ( 0.0000 0.3333 0.0000) symmetry + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 7 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 3332 1670 442 546072 193176 27050 + Max 3333 1671 443 546077 193177 27061 + Sum 6665 3341 885 1092149 386353 54111 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0555556 + k( 2) = ( 0.0138889 0.0416667 0.0000000), wk = 0.1111111 + k( 3) = ( 0.0138889 0.0694444 0.0000000), wk = 0.1111111 + k( 4) = ( 0.0138889 0.0972222 0.0000000), wk = 0.1111111 + k( 5) = ( 0.0138889 0.1250000 0.0000000), wk = 0.1111111 + k( 6) = ( 0.0138889 0.1527778 0.0000000), wk = 0.1111111 + k( 7) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0555556 + k( 8) = ( 0.0416667 0.0694444 0.0000000), wk = 0.1111111 + k( 9) = ( 0.0416667 0.0972222 0.0000000), wk = 0.1111111 + k( 10) = ( 0.0416667 0.1250000 0.0000000), wk = 0.1111111 + k( 11) = ( 0.0416667 0.1527778 0.0000000), wk = 0.1111111 + k( 12) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0555556 + k( 13) = ( 0.0694444 0.0972222 0.0000000), wk = 0.1111111 + k( 14) = ( 0.0694444 0.1250000 0.0000000), wk = 0.1111111 + k( 15) = ( 0.0694444 0.1527778 0.0000000), wk = 0.1111111 + k( 16) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0555556 + k( 17) = ( 0.0972222 0.1250000 0.0000000), wk = 0.1111111 + k( 18) = ( 0.0972222 0.1527778 0.0000000), wk = 0.1111111 + k( 19) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0555556 + k( 20) = ( 0.1250000 0.1527778 0.0000000), wk = 0.1111111 + k( 21) = ( 0.1527778 0.1527778 0.0000000), wk = 0.0555556 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 991.28 MB + + Estimated total dynamical RAM > 11.99 GB + + Initial potential from superposition of free atoms + + starting charge 107.9176, renormalised to 108.0000 + + negative rho (up, down): 9.667E-05 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 29.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 3.8 + + total cpu time spent up to now is 79.1 secs + + total energy = -1421.44422573 Ry + estimated scf accuracy < 1.80867785 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-03, avg # of iterations = 3.1 + + total cpu time spent up to now is 119.8 secs + + total energy = -1421.22257350 Ry + estimated scf accuracy < 1.20514499 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-03, avg # of iterations = 2.2 + + total cpu time spent up to now is 160.7 secs + + total energy = -1421.42251042 Ry + estimated scf accuracy < 0.26691082 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.47E-04, avg # of iterations = 3.9 + + total cpu time spent up to now is 203.5 secs + + total energy = -1421.47390614 Ry + estimated scf accuracy < 0.06206878 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.75E-05, avg # of iterations = 5.8 + + total cpu time spent up to now is 251.7 secs + + total energy = -1421.45702094 Ry + estimated scf accuracy < 0.10796077 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.75E-05, avg # of iterations = 2.1 + + total cpu time spent up to now is 290.6 secs + + total energy = -1421.46177890 Ry + estimated scf accuracy < 0.05220811 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.83E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.297E-02 0.000E+00 + + total cpu time spent up to now is 328.8 secs + + total energy = -1421.45411923 Ry + estimated scf accuracy < 0.05533918 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.83E-05, avg # of iterations = 2.0 + + negative rho (up, down): 4.262E-02 0.000E+00 + + total cpu time spent up to now is 363.5 secs + + total energy = -1421.45551389 Ry + estimated scf accuracy < 0.00966954 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.95E-06, avg # of iterations = 6.8 + + negative rho (up, down): 1.193E-02 0.000E+00 + + total cpu time spent up to now is 406.7 secs + + total energy = -1421.45958300 Ry + estimated scf accuracy < 0.00983543 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.95E-06, avg # of iterations = 2.5 + + negative rho (up, down): 5.301E-03 0.000E+00 + + total cpu time spent up to now is 441.7 secs + + total energy = -1421.45824413 Ry + estimated scf accuracy < 0.03366179 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.95E-06, avg # of iterations = 2.0 + + negative rho (up, down): 6.549E-04 0.000E+00 + + total cpu time spent up to now is 472.7 secs + + total energy = -1421.45608349 Ry + estimated scf accuracy < 0.01414544 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.95E-06, avg # of iterations = 2.0 + + negative rho (up, down): 2.482E-04 0.000E+00 + + total cpu time spent up to now is 507.2 secs + + total energy = -1421.45709202 Ry + estimated scf accuracy < 0.00092708 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 8.58E-07, avg # of iterations = 6.2 + + negative rho (up, down): 2.824E-04 0.000E+00 + + total cpu time spent up to now is 556.2 secs + + total energy = -1421.45762609 Ry + estimated scf accuracy < 0.00081475 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.54E-07, avg # of iterations = 1.5 + + negative rho (up, down): 2.766E-04 0.000E+00 + + total cpu time spent up to now is 586.7 secs + + total energy = -1421.45750914 Ry + estimated scf accuracy < 0.00089229 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 7.54E-07, avg # of iterations = 2.1 + + negative rho (up, down): 1.124E-04 0.000E+00 + + total cpu time spent up to now is 619.6 secs + + total energy = -1421.45752324 Ry + estimated scf accuracy < 0.00015899 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-07, avg # of iterations = 3.2 + + negative rho (up, down): 1.324E-05 0.000E+00 + + total cpu time spent up to now is 653.7 secs + + total energy = -1421.45753451 Ry + estimated scf accuracy < 0.00002526 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.34E-08, avg # of iterations = 6.3 + + negative rho (up, down): 2.934E-05 0.000E+00 + + total cpu time spent up to now is 700.5 secs + + total energy = -1421.45754488 Ry + estimated scf accuracy < 0.00001416 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-08, avg # of iterations = 3.0 + + negative rho (up, down): 8.311E-05 0.000E+00 + + total cpu time spent up to now is 734.2 secs + + total energy = -1421.45754657 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 3.05E-10, avg # of iterations = 12.8 + + negative rho (up, down): 6.423E-05 0.000E+00 + + total cpu time spent up to now is 797.1 secs + + total energy = -1421.45754654 Ry + estimated scf accuracy < 0.00000287 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 3.05E-10, avg # of iterations = 6.7 + + negative rho (up, down): 4.521E-05 0.000E+00 + + total cpu time spent up to now is 853.3 secs + + total energy = -1421.45755061 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.601E-05 0.000E+00 + + total cpu time spent up to now is 893.4 secs + + End of self-consistent calculation + + k = 0.0139 0.0139 0.0000 ( 48331 PWs) bands (ev): + + -10.4827 -9.1585 -8.6484 -8.6484 -8.3174 -8.3174 -7.3385 -7.3385 + -7.0336 -7.0102 -7.0102 -6.8388 -6.5128 -6.5127 -6.1878 -5.5428 + -5.2333 -5.2333 -5.2194 -5.2194 -4.9086 -4.9086 -4.8972 -4.2606 + -3.4573 -3.1378 -3.1378 -2.9663 -2.9663 -2.8196 -2.4982 -2.4982 + -2.3090 -2.3090 -2.1586 -2.1586 -1.9388 -1.7015 -1.7015 -1.5178 + -1.5100 -1.5100 -1.2092 -1.0826 -1.0826 -0.7443 -0.4404 -0.4404 + -0.2996 -0.2832 -0.2832 -0.2417 -0.2098 -0.2098 0.0089 0.0447 + 0.0807 0.0807 0.2397 0.2397 0.2477 0.3734 0.3734 0.9853 + 0.9856 + + k = 0.0139 0.0417 0.0000 ( 48320 PWs) bands (ev): + + -10.4547 -9.1307 -8.9525 -8.6208 -8.2899 -7.9597 -7.6402 -7.3111 + -7.1385 -7.0061 -6.9828 -6.8116 -6.6554 -6.1607 -5.8401 -5.8370 + -5.5316 -5.5158 -5.2061 -4.8816 -4.8704 -4.5580 -4.5495 -4.2333 + -3.7512 -3.5747 -3.4307 -2.9405 -2.7931 -2.7747 -2.4763 -2.4717 + -2.3049 -2.2832 -2.1317 -1.9755 -1.9128 -1.8259 -1.7939 -1.6760 + -1.6692 -1.6642 -1.1809 -1.0574 -1.0151 -0.7356 -0.7084 -0.6016 + -0.5667 -0.4250 -0.3190 -0.2118 -0.1840 -0.1361 -0.1136 0.0512 + 0.1067 0.2804 0.3930 0.3984 0.4422 0.5671 0.7381 1.0099 + 1.1450 + + k = 0.0139 0.0694 0.0000 ( 48291 PWs) bands (ev): + + -10.3988 -9.2295 -9.0752 -8.5656 -8.2348 -7.9150 -7.5756 -7.4117 + -7.2563 -7.0839 -6.9512 -6.9281 -6.2746 -6.1111 -5.8034 -5.7860 + -5.7829 -5.4607 -5.1519 -4.8275 -4.4962 -4.1828 -4.1787 -4.1769 + -4.1597 -4.0191 -3.6977 -3.0414 -2.8891 -2.8859 -2.4922 -2.4232 + -2.4188 -2.2359 -2.2317 -2.1085 -2.0780 -1.8652 -1.8607 -1.6249 + -1.4993 -1.3439 -1.2416 -1.2348 -1.0071 -0.9949 -0.9931 -0.9652 + -0.7842 -0.7428 -0.6175 -0.1324 -0.0654 0.1062 0.1585 0.2135 + 0.2803 0.4483 0.5908 0.6989 0.7329 0.8490 0.9248 1.0662 + 1.0990 + + k = 0.0139 0.0972 0.0000 ( 48293 PWs) bands (ev): + + -10.3149 -9.4792 -8.9920 -8.4828 -8.1628 -8.1522 -7.6580 -7.3296 + -7.1741 -7.1651 -6.8689 -6.8462 -6.3556 -6.0485 -6.0297 -5.8685 + -5.3799 -5.0706 -5.0597 -4.7464 -4.7221 -4.2608 -4.0980 -4.0969 + -3.9387 -3.7812 -3.7808 -3.4423 -3.2834 -3.0133 -2.8121 -2.7270 + -2.3395 -2.1548 -2.0691 -2.0302 -1.9975 -1.7827 -1.7558 -1.7179 + -1.5594 -1.5486 -1.4873 -1.4758 -1.4274 -1.2004 -1.0089 -0.9321 + -0.9122 -0.8160 -0.2964 -0.2325 -0.0550 0.2056 0.2361 0.4165 + 0.5228 0.5270 0.7067 0.7224 0.8869 0.9668 1.0041 1.0628 + 1.1051 + + k = 0.0139 0.1250 0.0000 ( 48304 PWs) bands (ev): + + -10.2032 -9.7016 -8.8812 -8.3835 -8.3725 -8.0422 -7.8774 -7.5484 + -7.0647 -6.7592 -6.7370 -6.7288 -6.5733 -6.2668 -6.2469 -5.4508 + -5.2447 -4.9623 -4.9524 -4.6383 -4.6346 -4.4762 -4.1535 -3.9879 + -3.9790 -3.6929 -3.5069 -3.4993 -3.3789 -3.3515 -3.2057 -2.7100 + -2.2623 -2.2605 -2.2340 -2.0529 -1.9668 -1.9408 -1.8904 -1.7637 + -1.6788 -1.6123 -1.6106 -1.4475 -1.4113 -1.3024 -1.2135 -1.0037 + -0.8329 -0.5703 -0.4052 -0.2437 0.0476 0.0479 0.3395 0.4166 + 0.5068 0.6214 0.6938 0.8017 0.8313 1.0518 1.0818 1.2278 + 1.4335 + + k = 0.0139 0.1528 0.0000 ( 48302 PWs) bands (ev): + + -10.0637 -9.8965 -8.7428 -8.5768 -8.2348 -8.0698 -7.9049 -7.7402 + -6.9280 -6.7641 -6.6222 -6.6006 -6.4581 -6.4372 -6.2670 -5.7810 + -4.9689 -4.8270 -4.6649 -4.5034 -4.5014 -4.4869 -4.3417 -4.1871 + -4.0290 -3.8519 -3.7196 -3.6889 -3.2186 -2.9085 -2.9015 -2.7511 + -2.5833 -2.4465 -2.4329 -2.4285 -2.1026 -1.9455 -1.9271 -1.7788 + -1.7568 -1.5970 -1.5491 -1.3939 -1.3221 -1.1736 -1.1736 -0.8679 + -0.7150 -0.7106 -0.5669 -0.4151 -0.1516 0.1762 0.2851 0.3294 + 0.4685 0.6228 0.7435 0.8877 1.1336 1.2525 1.3461 1.4845 + 1.4949 + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4267 -9.1030 -8.9248 -8.9248 -7.9323 -7.9323 -7.6127 -7.6127 + -7.4390 -6.9787 -6.6281 -6.6281 -6.4584 -6.4584 -6.1382 -5.5044 + -5.5044 -5.4877 -5.1656 -5.1656 -4.5310 -4.5310 -4.2060 -4.2034 + -4.0459 -3.5486 -3.5486 -3.0847 -3.0847 -2.7478 -2.7478 -2.2790 + -2.2790 -2.2039 -2.2039 -2.1349 -1.8867 -1.7991 -1.7991 -1.7749 + -1.6443 -1.6443 -1.3109 -0.9550 -0.9550 -0.8489 -0.5757 -0.5757 + -0.5567 -0.3865 -0.3784 -0.3784 -0.2945 -0.2945 -0.1865 -0.1865 + 0.3691 0.4189 0.4189 0.5792 0.6082 0.8755 0.9264 1.0098 + 1.0099 + + k = 0.0417 0.0694 0.0000 ( 48291 PWs) bands (ev): + + -10.3708 -9.2017 -9.0475 -8.8695 -7.8875 -7.8773 -7.7129 -7.5578 + -7.5482 -6.9238 -6.7298 -6.5736 -6.4099 -6.2474 -6.0794 -5.7761 + -5.4500 -5.4349 -5.1134 -4.7901 -4.4770 -4.3145 -4.1559 -4.1514 + -4.1333 -3.8330 -3.4964 -3.3508 -3.0144 -2.8598 -2.7514 -2.7130 + -2.6940 -2.4352 -2.2272 -2.0264 -1.8347 -1.7695 -1.7456 -1.5948 + -1.5738 -1.4942 -1.4726 -1.1805 -0.9690 -0.7989 -0.7832 -0.7581 + -0.7172 -0.6355 -0.5238 -0.3414 -0.2458 -0.1358 -0.0529 0.3038 + 0.4261 0.4708 0.6032 0.6506 0.7249 0.8792 0.9012 0.9551 + 0.9604 + + k = 0.0417 0.0972 0.0000 ( 48284 PWs) bands (ev): + + -10.2870 -9.4514 -8.9643 -8.7865 -8.1353 -7.9598 -7.7950 -7.4755 + -7.1378 -6.9747 -6.8415 -6.6550 -6.4919 -6.0212 -5.8414 -5.6778 + -5.6748 -5.3685 -4.7148 -4.6955 -4.5569 -4.3962 -4.3903 -4.0696 + -3.7543 -3.5909 -3.4395 -3.4182 -3.4161 -3.2869 -3.2563 -2.6540 + -2.6134 -2.4436 -2.3183 -2.1498 -2.0248 -1.8121 -1.7567 -1.6655 + -1.5210 -1.4610 -1.3951 -1.3824 -1.2016 -0.9829 -0.8861 -0.8772 + -0.8706 -0.4462 -0.2735 -0.1734 -0.0836 -0.0649 -0.0601 0.2921 + 0.4787 0.4805 0.5486 0.6734 0.7797 0.9128 0.9890 1.1964 + 1.3418 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1753 -9.6738 -8.8535 -8.6760 -8.3559 -8.1798 -7.6853 -7.3657 + -7.1929 -6.8733 -6.7318 -6.7016 -6.3830 -6.2394 -5.8943 -5.4239 + -5.2600 -5.2454 -5.2178 -4.7728 -4.2932 -4.2884 -3.9827 -3.9606 + -3.9523 -3.8050 -3.7891 -3.4722 -3.3248 -3.3144 -3.0422 -2.8915 + -2.8537 -2.5400 -2.5060 -2.0470 -2.0248 -1.9145 -1.8987 -1.6604 + -1.6528 -1.5918 -1.5587 -1.4241 -1.1874 -1.0811 -1.0206 -0.9705 + -0.5441 -0.5181 -0.3431 -0.0780 0.0403 0.1101 0.2653 0.3229 + 0.3593 0.4379 0.4833 0.6521 0.7196 0.8340 1.1156 1.4662 + 1.7222 + + k = 0.0417 0.1528 0.0000 ( 48301 PWs) bands (ev): + + -10.0358 -9.8686 -8.7151 -8.5492 -8.5380 -8.3725 -7.5483 -7.3841 + -7.2288 -7.0646 -6.5948 -6.4307 -6.2470 -6.2399 -6.0841 -5.7541 + -5.1244 -4.9620 -4.9420 -4.7919 -4.4601 -4.3162 -4.1539 -3.9927 + -3.8506 -3.8246 -3.6618 -3.5058 -3.3909 -3.1852 -3.0345 -3.0313 + -2.8750 -2.5775 -2.4021 -2.3720 -2.2116 -2.1242 -1.9192 -1.7671 + -1.5231 -1.4570 -1.4256 -1.3678 -1.3056 -1.2663 -1.1688 -0.9944 + -0.5419 -0.2149 -0.1256 -0.0986 -0.0628 0.0387 0.1650 0.1739 + 0.3110 0.3131 0.6839 0.7814 0.9360 1.1270 1.1530 1.2465 + 1.6747 + + k = 0.0694 0.0694 0.0000 ( 48265 PWs) bands (ev): + + -10.3149 -9.1463 -9.1463 -8.9920 -7.9873 -7.8325 -7.8325 -7.4934 + -7.4934 -6.8689 -6.6823 -6.3497 -6.3497 -6.1930 -6.1930 -5.7217 + -5.7217 -5.0582 -5.0582 -4.7416 -4.5838 -4.1021 -4.1021 -4.0969 + -4.0804 -4.0804 -3.4651 -2.9983 -2.9983 -2.9771 -2.9771 -2.9605 + -2.9605 -2.8075 -2.8075 -1.9804 -1.8368 -1.7827 -1.7359 -1.7359 + -1.4192 -1.4192 -1.4073 -0.9212 -0.9212 -0.7623 -0.7060 -0.7060 + -0.6661 -0.6661 -0.5933 -0.4368 -0.3105 -0.3105 0.3502 0.3502 + 0.3735 0.3735 0.3811 0.7138 0.7768 0.7768 0.7809 1.0216 + 1.2550 + + k = 0.0694 0.0972 0.0000 ( 48277 PWs) bands (ev): + + -10.2311 -9.3959 -9.0632 -8.9089 -8.2348 -8.0801 -7.7500 -7.4113 + -7.0833 -6.9279 -6.7866 -6.5938 -6.1115 -5.9667 -5.9440 -5.7872 + -5.6400 -5.3003 -4.8267 -4.6571 -4.6422 -4.3464 -4.0216 -4.0151 + -4.0013 -3.7005 -3.5414 -3.3635 -3.2270 -3.2147 -3.2022 -3.0753 + -2.8796 -2.7293 -2.5816 -2.2758 -2.2069 -2.0757 -1.9596 -1.7046 + -1.4082 -1.3392 -1.0263 -0.9767 -0.9308 -0.8505 -0.8341 -0.6278 + -0.5896 -0.5455 -0.5247 -0.3448 -0.3173 -0.2282 0.1509 0.1584 + 0.2366 0.4188 0.7645 0.8547 0.8843 0.9646 1.0115 1.0327 + 1.3883 + + k = 0.0694 0.1250 0.0000 ( 48305 PWs) bands (ev): + + -10.1195 -9.6182 -8.9524 -8.7981 -8.4552 -8.3007 -7.6400 -7.3020 + -7.1466 -6.8112 -6.6770 -6.6472 -6.1848 -6.0030 -5.5313 -5.5159 + -5.5130 -5.3701 -5.1641 -5.0430 -4.2475 -4.0491 -3.9298 -3.9143 + -3.9062 -3.8991 -3.8959 -3.4353 -3.4247 -3.4180 -3.2716 -2.7964 + -2.7718 -2.6867 -2.6252 -2.5779 -2.2891 -2.1619 -2.1605 -1.8619 + -1.6007 -1.3598 -1.2327 -1.1353 -0.7716 -0.7586 -0.7559 -0.6189 + -0.5235 -0.4919 -0.4880 -0.4115 -0.2407 -0.0559 -0.0372 0.4795 + 0.5076 0.5867 0.6464 0.7712 0.8329 0.9305 0.9583 1.1976 + 1.4229 + + k = 0.0694 0.1528 0.0000 ( 48303 PWs) bands (ev): + + -9.9800 -9.8129 -8.8141 -8.6597 -8.6484 -8.4939 -7.5028 -7.3383 + -7.1654 -7.0018 -6.5401 -6.3760 -6.1858 -5.8675 -5.7051 -5.7002 + -5.3955 -5.2327 -5.0576 -4.8882 -4.5794 -4.4066 -3.7805 -3.7702 + -3.7688 -3.7647 -3.6206 -3.6076 -3.6074 -3.4950 -3.2948 -3.0491 + -2.8219 -2.6374 -2.4956 -2.4764 -2.3492 -2.3410 -2.2293 -1.7914 + -1.7166 -1.4710 -1.3158 -1.2513 -1.0999 -0.9408 -0.6487 -0.5275 + -0.3934 -0.3616 -0.2375 -0.2110 -0.2000 -0.0735 0.1352 0.2341 + 0.3628 0.5721 0.6129 0.7273 1.0003 1.0878 1.1897 1.2428 + 1.4301 + + k = 0.0972 0.0972 0.0000 ( 48275 PWs) bands (ev): + + -10.1474 -9.3126 -9.3126 -8.8258 -8.4828 -7.9975 -7.9975 -7.1739 + -7.0015 -7.0014 -6.7044 -6.1869 -6.1869 -5.8849 -5.8849 -5.7061 + -5.7061 -5.0701 -4.8980 -4.8980 -4.5625 -4.5625 -3.9563 -3.9334 + -3.7737 -3.7737 -3.6199 -3.6199 -3.2847 -3.2847 -3.1211 -3.1211 + -2.8196 -2.8196 -2.6903 -2.5053 -2.5053 -2.3152 -2.1345 -1.6266 + -1.3292 -1.3292 -0.9164 -0.8527 -0.8527 -0.7562 -0.7562 -0.7549 + -0.6449 -0.5476 -0.5476 -0.1622 -0.1622 -0.0765 0.0118 0.0118 + 0.0270 0.5291 1.0424 1.0424 1.0772 1.0841 1.0963 1.0963 + 1.2444 + + k = 0.0972 0.1250 0.0000 ( 48248 PWs) bands (ev): + + -10.0358 -9.5348 -9.2017 -8.7151 -8.7036 -8.2179 -7.8874 -7.3930 + -6.8925 -6.5948 -6.5657 -6.4035 -6.1029 -5.7759 -5.7547 -5.5979 + -5.2894 -5.2868 -5.1128 -5.0835 -4.4867 -4.4564 -4.2854 -3.9822 + -3.8245 -3.8192 -3.5475 -3.5126 -3.3367 -3.1917 -3.1799 -3.0320 + -3.0296 -3.0131 -2.7113 -2.5291 -2.3972 -2.3508 -2.2742 -1.7830 + -1.5227 -1.2241 -1.1094 -1.0573 -1.0023 -0.7542 -0.7486 -0.6597 + -0.6526 -0.4136 -0.2821 -0.2521 -0.1907 -0.0784 0.1457 0.3595 + 0.4413 0.5383 0.7555 0.8485 0.8895 1.1459 1.1762 1.3719 + 1.6121 + + k = 0.0972 0.1528 0.0000 ( 48260 PWs) bands (ev): + + -9.8964 -9.7294 -9.0631 -8.8971 -8.5768 -8.4110 -7.7499 -7.5851 + -6.7564 -6.5934 -6.4580 -6.2940 -6.1047 -5.6399 -5.6195 -5.4768 + -5.4629 -5.3011 -5.2978 -4.8177 -4.8076 -4.3264 -4.3241 -4.1659 + -4.0068 -3.6887 -3.5308 -3.5260 -3.3787 -3.2184 -3.1266 -3.0492 + -2.8928 -2.8783 -2.7423 -2.7169 -2.7094 -2.2700 -1.9516 -1.8716 + -1.4842 -1.4647 -1.3930 -1.2377 -1.0930 -0.9362 -0.6187 -0.5236 + -0.4631 -0.3694 -0.3511 0.0044 0.0164 0.0457 0.1059 0.1576 + 0.4403 0.5471 0.7741 0.9767 1.2054 1.2379 1.2650 1.2752 + 1.3453 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9243 -9.4236 -9.4236 -8.9247 -8.6044 -8.1076 -8.1076 -7.6125 + -6.4853 -6.4572 -6.4572 -5.9938 -5.9938 -5.9702 -5.9702 -5.5039 + -5.1820 -5.1820 -4.9763 -4.9763 -4.7000 -4.7000 -4.4968 -4.4968 + -3.7158 -3.7131 -3.7131 -3.2385 -3.2385 -3.2285 -3.2285 -3.1526 + -3.0854 -3.0854 -2.7434 -2.6083 -2.6083 -2.2372 -1.9035 -1.6781 + -1.6781 -1.4188 -1.2089 -1.2089 -1.0191 -0.9533 -0.9533 -0.8636 + -0.4873 -0.3095 -0.3095 -0.0165 0.1319 0.1553 0.1553 0.5202 + 0.5428 0.6080 0.6080 0.9513 0.9513 0.9746 1.3313 1.4104 + 1.4104 + + k = 0.1250 0.1528 0.0000 ( 48229 PWs) bands (ev): + + -9.7850 -9.6181 -9.2849 -9.1185 -8.4662 -8.3006 -7.9699 -7.8048 + -6.3486 -6.3216 -6.1847 -6.1593 -5.9966 -5.8575 -5.6942 -5.5121 + -5.5120 -5.0478 -5.0305 -4.8871 -4.8427 -4.7002 -4.6827 -4.2196 + -4.2193 -3.7417 -3.5807 -3.5801 -3.4224 -3.4176 -3.0934 -2.9526 + -2.9317 -2.7935 -2.7608 -2.6363 -2.4158 -2.1646 -2.1615 -1.6925 + -1.5472 -1.5216 -1.3907 -1.2891 -1.1883 -1.1338 -0.8235 -0.7458 + -0.6680 -0.4175 -0.1798 -0.0247 0.1081 0.4841 0.5434 0.5709 + 0.6135 0.6724 0.6871 0.8080 0.9197 1.0035 1.0794 1.2326 + 1.2821 + + k = 0.1528 0.1528 0.0000 ( 48245 PWs) bands (ev): + + -9.6459 -9.4792 -9.4792 -9.3126 -8.3282 -8.1627 -8.1627 -7.9974 + -6.2120 -6.0483 -6.0483 -5.8847 -5.8617 -5.8617 -5.7002 -5.7002 + -5.3779 -5.3779 -5.2173 -5.2173 -4.5663 -4.5663 -4.4059 -4.4059 + -4.0865 -4.0865 -3.9270 -3.9270 -3.4446 -3.2823 -3.2823 -3.1202 + -2.5041 -2.5041 -2.4414 -2.3457 -2.3457 -2.2886 -2.0330 -2.0330 + -1.8756 -1.8756 -1.2208 -1.1593 -1.0705 -1.0040 -1.0040 -0.9297 + -0.8486 -0.7862 0.2373 0.2373 0.3917 0.3917 0.4274 0.5682 + 0.6719 0.6719 0.7914 0.8254 0.8254 0.9233 1.1105 1.2776 + 1.2776 + + the Fermi energy is 0.0758 ev + +! total energy = -1421.45755059 Ry + total all-electron energy = -17482.597688 Ry + estimated scf accuracy < 0.00000010 Ry + smearing contrib. (-TS) = -0.00112913 Ry + internal energy E=F+TS = -1421.45642146 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.69733070 Ry + hartree contribution = 796.02458425 Ry + xc contribution = -91.10045104 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.41214857 Ry + + convergence has been achieved in 21 iterations + + negative rho (up, down): 3.601E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00490826 + atom 2 type 1 force = 0.00000000 -0.00000010 -0.00490819 + atom 3 type 1 force = 0.00000000 0.00000010 -0.00490819 + atom 4 type 1 force = -0.00000010 0.00000000 -0.00490819 + atom 5 type 1 force = 0.00000005 0.00000005 -0.00490833 + atom 6 type 1 force = 0.00000005 -0.00000005 -0.00490833 + atom 7 type 1 force = 0.00000010 0.00000000 -0.00490819 + atom 8 type 1 force = -0.00000005 0.00000005 -0.00490833 + atom 9 type 1 force = -0.00000005 -0.00000005 -0.00490833 + atom 10 type 1 force = -0.00000033 -0.00000033 0.00511990 + atom 11 type 1 force = 0.00000004 0.00000000 0.00511954 + atom 12 type 1 force = -0.00000033 0.00000033 0.00511990 + atom 13 type 1 force = 0.00000000 0.00000004 0.00511954 + atom 14 type 1 force = 0.00000000 0.00000000 0.00511931 + atom 15 type 1 force = 0.00000000 -0.00000004 0.00511954 + atom 16 type 1 force = 0.00000033 -0.00000033 0.00511990 + atom 17 type 1 force = -0.00000004 0.00000000 0.00511954 + atom 18 type 1 force = 0.00000033 0.00000033 0.00511990 + atom 19 type 1 force = 0.00000000 0.00000000 0.00004105 + atom 20 type 1 force = 0.00000000 -0.00000026 0.00004236 + atom 21 type 1 force = 0.00000000 0.00000026 0.00004236 + atom 22 type 1 force = -0.00000026 0.00000000 0.00004236 + atom 23 type 1 force = 0.00000008 0.00000008 0.00004310 + atom 24 type 1 force = 0.00000008 -0.00000008 0.00004310 + atom 25 type 1 force = 0.00000026 0.00000000 0.00004236 + atom 26 type 1 force = -0.00000008 0.00000008 0.00004310 + atom 27 type 1 force = -0.00000008 -0.00000008 0.00004310 + atom 28 type 1 force = 0.00000019 0.00000019 -0.00025390 + atom 29 type 1 force = 0.00000029 0.00000000 -0.00025389 + atom 30 type 1 force = 0.00000019 -0.00000019 -0.00025390 + atom 31 type 1 force = 0.00000000 0.00000029 -0.00025389 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00025449 + atom 33 type 1 force = 0.00000000 -0.00000029 -0.00025389 + atom 34 type 1 force = -0.00000019 0.00000019 -0.00025390 + atom 35 type 1 force = -0.00000029 0.00000000 -0.00025389 + atom 36 type 1 force = -0.00000019 -0.00000019 -0.00025390 + + Total force = 0.000772 Total SCF correction = 0.000236 + SCF correction compared to forces is large: reduce conv_thr to get better values + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 2.5E-04 Ry/Bohr + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4575505904 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 23.45s CPU 28.52s WALL ( 1 calls) + electrons : 789.31s CPU 863.75s WALL ( 1 calls) + forces : 10.50s CPU 12.62s WALL ( 1 calls) + + Called by init_run: + wfcinit : 19.12s CPU 23.17s WALL ( 1 calls) + potinit : 2.47s CPU 2.89s WALL ( 1 calls) + hinit0 : 0.52s CPU 0.65s WALL ( 1 calls) + + Called by electrons: + c_bands : 569.37s CPU 616.90s WALL ( 21 calls) + sum_band : 129.99s CPU 143.70s WALL ( 21 calls) + v_of_rho : 24.97s CPU 29.21s WALL ( 22 calls) + newd : 12.24s CPU 16.64s WALL ( 22 calls) + PAW_pot : 12.72s CPU 13.34s WALL ( 22 calls) + mix_rho : 36.88s CPU 40.46s WALL ( 21 calls) + + Called by c_bands: + init_us_2 : 27.52s CPU 29.76s WALL ( 132 calls) + cegterg : 501.55s CPU 545.22s WALL ( 63 calls) + + Called by *egterg: + cdiaghg : 1.62s CPU 1.71s WALL ( 355 calls) + h_psi : 406.08s CPU 444.59s WALL ( 358 calls) + s_psi : 57.46s CPU 60.73s WALL ( 358 calls) + g_psi : 0.92s CPU 0.97s WALL ( 292 calls) + + Called by h_psi: + h_psi:calbec : 52.47s CPU 56.81s WALL ( 358 calls) + vloc_psi : 295.53s CPU 324.57s WALL ( 358 calls) + add_vuspsi : 56.59s CPU 60.05s WALL ( 358 calls) + + General routines + calbec : 72.58s CPU 78.60s WALL ( 433 calls) + fft : 15.37s CPU 18.11s WALL ( 295 calls) + ffts : 17.98s CPU 19.88s WALL ( 2035 calls) + fftw : 243.07s CPU 269.31s WALL ( 27321 calls) + interpolate : 2.01s CPU 2.29s WALL ( 22 calls) + + Parallel routines + + PWSCF : 13m44.88s CPU 15m 8.55s WALL + + + This run was terminated on: 17:43: 1 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_221110 b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_221110 new file mode 100644 index 0000000..c3e4ad7 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_221110 @@ -0,0 +1,2478 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 22:42:34 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 6 processors + + MPI processes distributed on 1 nodes + 22224 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + File ./tmp/Al.update deleted, as requested + + File ./tmp/Al.bfgs deleted, as requested + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + Found identity + ( 0.0000 0.3333 0.0000) symmetry + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 6 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1110 556 145 182022 64391 8583 + Max 1111 557 151 182027 64393 8585 + Sum 6665 3341 877 1092149 386353 51501 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 2.0000000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 1002.90 MB + + Estimated total dynamical RAM > 5.88 GB + + Initial potential from superposition of free atoms + + starting charge 107.9176, renormalised to 108.0000 + + negative rho (up, down): 9.667E-05 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 5.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + total cpu time spent up to now is 14.1 secs + + total energy = -1421.39641082 Ry + estimated scf accuracy < 2.13902531 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.98E-03, avg # of iterations = 4.0 + + total cpu time spent up to now is 21.8 secs + + total energy = -1421.12991756 Ry + estimated scf accuracy < 1.38109274 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 28.6 secs + + total energy = -1421.34749551 Ry + estimated scf accuracy < 0.37245194 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.45E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 35.4 secs + + total energy = -1421.41227311 Ry + estimated scf accuracy < 0.07184665 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.65E-05, avg # of iterations = 7.0 + + total cpu time spent up to now is 44.1 secs + + total energy = -1421.39403513 Ry + estimated scf accuracy < 0.11652061 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.65E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 52.0 secs + + total energy = -1421.39883916 Ry + estimated scf accuracy < 0.04783134 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.43E-05, avg # of iterations = 1.0 + + total cpu time spent up to now is 59.9 secs + + total energy = -1421.39629861 Ry + estimated scf accuracy < 0.04837841 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.43E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.861E-02 0.000E+00 + + total cpu time spent up to now is 67.5 secs + + total energy = -1421.39388105 Ry + estimated scf accuracy < 0.03540853 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.28E-05, avg # of iterations = 2.0 + + negative rho (up, down): 2.589E-02 0.000E+00 + + total cpu time spent up to now is 74.8 secs + + total energy = -1421.38937659 Ry + estimated scf accuracy < 0.01786979 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.65E-05, avg # of iterations = 5.0 + + negative rho (up, down): 1.107E-02 0.000E+00 + + total cpu time spent up to now is 83.4 secs + + total energy = -1421.39648657 Ry + estimated scf accuracy < 0.03132528 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.65E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.225E-03 0.000E+00 + + total cpu time spent up to now is 91.3 secs + + total energy = -1421.39533875 Ry + estimated scf accuracy < 0.02702228 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.65E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.345E-03 0.000E+00 + + total cpu time spent up to now is 99.1 secs + + total energy = -1421.39475286 Ry + estimated scf accuracy < 0.01502638 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.39E-05, avg # of iterations = 1.0 + + negative rho (up, down): 4.926E-04 0.000E+00 + + total cpu time spent up to now is 107.5 secs + + total energy = -1421.39292457 Ry + estimated scf accuracy < 0.00782743 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.25E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.247E-06 0.000E+00 + + total cpu time spent up to now is 115.6 secs + + total energy = -1421.39447740 Ry + estimated scf accuracy < 0.00056375 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.22E-07, avg # of iterations = 5.0 + + negative rho (up, down): 2.777E-05 0.000E+00 + + total cpu time spent up to now is 123.9 secs + + total energy = -1421.39463084 Ry + estimated scf accuracy < 0.00126947 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.22E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.793E-04 0.000E+00 + + total cpu time spent up to now is 132.1 secs + + total energy = -1421.39451412 Ry + estimated scf accuracy < 0.00098360 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.22E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.399E-05 0.000E+00 + + total cpu time spent up to now is 139.5 secs + + total energy = -1421.39451962 Ry + estimated scf accuracy < 0.00016463 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-07, avg # of iterations = 4.0 + + negative rho (up, down): 9.662E-06 0.000E+00 + + total cpu time spent up to now is 148.4 secs + + total energy = -1421.39455732 Ry + estimated scf accuracy < 0.00000820 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.59E-09, avg # of iterations = 8.0 + + negative rho (up, down): 2.272E-05 0.000E+00 + + total cpu time spent up to now is 157.0 secs + + total energy = -1421.39455469 Ry + estimated scf accuracy < 0.00003879 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.59E-09, avg # of iterations = 4.0 + + negative rho (up, down): 4.613E-06 0.000E+00 + + total cpu time spent up to now is 165.9 secs + + total energy = -1421.39456119 Ry + estimated scf accuracy < 0.00000318 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-09, avg # of iterations = 5.0 + + negative rho (up, down): 6.451E-06 0.000E+00 + + total cpu time spent up to now is 173.3 secs + + total energy = -1421.39456077 Ry + estimated scf accuracy < 0.00000424 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.150E-05 0.000E+00 + + total cpu time spent up to now is 180.5 secs + + total energy = -1421.39456114 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 23 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-10, avg # of iterations = 2.0 + + negative rho (up, down): 2.470E-05 0.000E+00 + + total cpu time spent up to now is 188.8 secs + + total energy = -1421.39456109 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 24 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.610E-05 0.000E+00 + + total cpu time spent up to now is 195.7 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2175 -9.2158 -9.2158 -8.9600 -8.2211 -7.9661 -7.9661 -7.2334 + -7.2334 -6.9789 -6.7801 -6.2545 -6.2545 -6.0000 -6.0000 -5.7966 + -5.7966 -5.0287 -5.0287 -4.8199 -4.3324 -4.3082 -4.3082 -4.0247 + -3.8530 -3.8530 -3.3691 -3.3691 -3.1251 -3.0969 -3.0969 -3.0502 + -3.0502 -2.8922 -2.8922 -2.1680 -2.1680 -2.0850 -2.0436 -1.7121 + -1.2834 -1.2834 -1.0174 -0.8875 -0.8037 -0.8037 -0.7858 -0.7858 + -0.6589 -0.5252 -0.5252 -0.3349 -0.3349 -0.1911 0.0993 0.0994 + 0.1455 0.5768 0.6756 0.6756 0.9365 0.9365 0.9649 1.1566 + 1.2634 + + the Fermi energy is -0.0606 ev + +! total energy = -1421.39456116 Ry + total all-electron energy = -17482.534698 Ry + estimated scf accuracy < 1.9E-09 Ry + smearing contrib. (-TS) = 0.02504016 Ry + internal energy E=F+TS = -1421.41960132 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.63456946 Ry + hartree contribution = 796.00032575 Ry + xc contribution = -91.09899298 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.41528924 Ry + + convergence has been achieved in 24 iterations + + negative rho (up, down): 3.610E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00989391 + atom 2 type 1 force = 0.00000000 -0.00000042 -0.00989570 + atom 3 type 1 force = 0.00000000 0.00000042 -0.00989570 + atom 4 type 1 force = -0.00000042 0.00000000 -0.00989570 + atom 5 type 1 force = 0.00000020 0.00000020 -0.00989573 + atom 6 type 1 force = 0.00000020 -0.00000020 -0.00989573 + atom 7 type 1 force = 0.00000042 0.00000000 -0.00989570 + atom 8 type 1 force = -0.00000020 0.00000020 -0.00989573 + atom 9 type 1 force = -0.00000020 -0.00000020 -0.00989573 + atom 10 type 1 force = -0.00000077 -0.00000077 0.01903935 + atom 11 type 1 force = 0.00000056 0.00000000 0.01903889 + atom 12 type 1 force = -0.00000077 0.00000077 0.01903935 + atom 13 type 1 force = 0.00000000 0.00000056 0.01903889 + atom 14 type 1 force = 0.00000000 0.00000000 0.01903935 + atom 15 type 1 force = 0.00000000 -0.00000056 0.01903889 + atom 16 type 1 force = 0.00000077 -0.00000077 0.01903935 + atom 17 type 1 force = -0.00000056 0.00000000 0.01903889 + atom 18 type 1 force = 0.00000077 0.00000077 0.01903935 + atom 19 type 1 force = 0.00000000 0.00000000 -0.01549482 + atom 20 type 1 force = 0.00000000 -0.00000067 -0.01549229 + atom 21 type 1 force = 0.00000000 0.00000067 -0.01549229 + atom 22 type 1 force = -0.00000067 0.00000000 -0.01549229 + atom 23 type 1 force = 0.00000026 0.00000026 -0.01549202 + atom 24 type 1 force = 0.00000026 -0.00000026 -0.01549202 + atom 25 type 1 force = 0.00000067 0.00000000 -0.01549229 + atom 26 type 1 force = -0.00000026 0.00000026 -0.01549202 + atom 27 type 1 force = -0.00000026 -0.00000026 -0.01549202 + atom 28 type 1 force = 0.00000031 0.00000031 0.00634888 + atom 29 type 1 force = 0.00000044 0.00000000 0.00634889 + atom 30 type 1 force = 0.00000031 -0.00000031 0.00634888 + atom 31 type 1 force = 0.00000000 0.00000044 0.00634889 + atom 32 type 1 force = 0.00000000 0.00000000 0.00634824 + atom 33 type 1 force = 0.00000000 -0.00000044 0.00634889 + atom 34 type 1 force = -0.00000031 0.00000031 0.00634888 + atom 35 type 1 force = -0.00000044 0.00000000 0.00634889 + atom 36 type 1 force = -0.00000031 -0.00000031 0.00634888 + + Total force = 0.050229 Total SCF correction = 0.000030 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.5E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1421.3945611585 Ry + + new trust radius = 0.0154948217 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4278903209 0 0 1 +Al 0.0000000000 0.9999999976 1.4278871953 0 0 1 +Al 0.0000000000 1.9999999953 1.4278871953 0 0 1 +Al 0.9999999976 0.0000000000 1.4278871953 0 0 1 +Al 0.9999999976 0.9999999976 1.4278862867 0 0 1 +Al 0.9999999976 1.9999999953 1.4278862867 0 0 1 +Al 1.9999999953 0.0000000000 1.4278871953 0 0 1 +Al 1.9999999953 0.9999999976 1.4278862867 0 0 1 +Al 1.9999999953 1.9999999953 1.4278862867 0 0 1 +Al 0.4999999988 0.4999999988 2.1578031726 0 0 1 +Al 0.4999999988 1.4999999965 2.1578019861 0 0 1 +Al 0.4999999988 2.4999999941 2.1578031726 0 0 1 +Al 1.4999999965 0.4999999988 2.1578019861 0 0 1 +Al 1.4999999965 1.4999999965 2.1578041236 0 0 1 +Al 1.4999999965 2.4999999941 2.1578019861 0 0 1 +Al 2.4999999941 0.4999999988 2.1578031726 0 0 1 +Al 2.4999999941 1.4999999965 2.1578019861 0 0 1 +Al 2.4999999941 2.4999999941 2.1578031726 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.589E-05 0.000E+00 + + total cpu time spent up to now is 204.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 2.590E-05 0.000E+00 + + total cpu time spent up to now is 212.8 secs + + total energy = -1421.39693215 Ry + estimated scf accuracy < 0.00072524 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.72E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.804E-05 0.000E+00 + + total cpu time spent up to now is 221.1 secs + + total energy = -1421.39691105 Ry + estimated scf accuracy < 0.00023226 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.15E-07, avg # of iterations = 2.0 + + negative rho (up, down): 2.115E-05 0.000E+00 + + total cpu time spent up to now is 229.0 secs + + total energy = -1421.39693076 Ry + estimated scf accuracy < 0.00000978 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.06E-09, avg # of iterations = 8.0 + + negative rho (up, down): 2.292E-05 0.000E+00 + + total cpu time spent up to now is 237.3 secs + + total energy = -1421.39693517 Ry + estimated scf accuracy < 0.00000163 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.51E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.014E-05 0.000E+00 + + total cpu time spent up to now is 245.5 secs + + total energy = -1421.39693504 Ry + estimated scf accuracy < 0.00000114 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.547E-05 0.000E+00 + + total cpu time spent up to now is 254.2 secs + + total energy = -1421.39693515 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.70E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.587E-05 0.000E+00 + + total cpu time spent up to now is 261.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2177 -9.2160 -9.2160 -8.9435 -8.2213 -7.9495 -7.9495 -7.2337 + -7.2337 -6.9623 -6.7846 -6.2547 -6.2547 -5.9834 -5.9834 -5.8011 + -5.8011 -5.0120 -5.0120 -4.8245 -4.3328 -4.3085 -4.3085 -4.0248 + -3.8576 -3.8576 -3.3693 -3.3693 -3.1081 -3.0799 -3.0799 -3.0504 + -3.0504 -2.8968 -2.8968 -2.1508 -2.1508 -2.0852 -2.0440 -1.7129 + -1.2865 -1.2865 -1.0222 -0.8690 -0.8050 -0.8050 -0.7864 -0.7864 + -0.6590 -0.5255 -0.5255 -0.3379 -0.3379 -0.1916 0.0978 0.0978 + 0.1449 0.5909 0.6935 0.6935 0.9384 0.9384 0.9837 1.1501 + 1.2632 + + the Fermi energy is -0.0607 ev + +! total energy = -1421.39693522 Ry + total all-electron energy = -17482.537072 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = 0.02565347 Ry + internal energy E=F+TS = -1421.42258869 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.52999376 Ry + hartree contribution = 795.95554885 Ry + xc contribution = -91.09314995 Ry + ewald contribution = 661.65972744 Ry + one-center paw contrib. = -1248.41472127 Ry + + convergence has been achieved in 7 iterations + + negative rho (up, down): 3.587E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00965788 + atom 2 type 1 force = 0.00000000 0.00000001 -0.00965778 + atom 3 type 1 force = 0.00000000 -0.00000001 -0.00965778 + atom 4 type 1 force = 0.00000001 0.00000000 -0.00965778 + atom 5 type 1 force = 0.00000006 0.00000006 -0.00965778 + atom 6 type 1 force = 0.00000006 -0.00000006 -0.00965778 + atom 7 type 1 force = -0.00000001 0.00000000 -0.00965778 + atom 8 type 1 force = -0.00000006 0.00000006 -0.00965778 + atom 9 type 1 force = -0.00000006 -0.00000006 -0.00965778 + atom 10 type 1 force = 0.00000007 0.00000007 0.01804832 + atom 11 type 1 force = -0.00000008 0.00000000 0.01804805 + atom 12 type 1 force = 0.00000007 -0.00000007 0.01804832 + atom 13 type 1 force = 0.00000000 -0.00000008 0.01804805 + atom 14 type 1 force = 0.00000000 0.00000000 0.01804811 + atom 15 type 1 force = 0.00000000 0.00000008 0.01804805 + atom 16 type 1 force = -0.00000007 0.00000007 0.01804832 + atom 17 type 1 force = 0.00000008 0.00000000 0.01804805 + atom 18 type 1 force = -0.00000007 -0.00000007 0.01804832 + atom 19 type 1 force = 0.00000000 0.00000000 -0.01376227 + atom 20 type 1 force = 0.00000000 -0.00000017 -0.01376120 + atom 21 type 1 force = 0.00000000 0.00000017 -0.01376120 + atom 22 type 1 force = -0.00000017 0.00000000 -0.01376120 + atom 23 type 1 force = -0.00000007 -0.00000007 -0.01376104 + atom 24 type 1 force = -0.00000007 0.00000007 -0.01376104 + atom 25 type 1 force = 0.00000017 0.00000000 -0.01376120 + atom 26 type 1 force = 0.00000007 -0.00000007 -0.01376104 + atom 27 type 1 force = 0.00000007 0.00000007 -0.01376104 + atom 28 type 1 force = -0.00000002 -0.00000002 0.00537092 + atom 29 type 1 force = 0.00000033 0.00000000 0.00537100 + atom 30 type 1 force = -0.00000002 0.00000002 0.00537092 + atom 31 type 1 force = 0.00000000 0.00000033 0.00537100 + atom 32 type 1 force = 0.00000000 0.00000000 0.00537006 + atom 33 type 1 force = 0.00000000 -0.00000033 0.00537100 + atom 34 type 1 force = 0.00000002 -0.00000002 0.00537092 + atom 35 type 1 force = -0.00000033 0.00000000 0.00537100 + atom 36 type 1 force = 0.00000002 0.00000002 0.00537092 + + Total force = 0.044317 Total SCF correction = 0.000151 + Energy error = 2.4E-03 Ry + Gradient error = 1.4E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1421.3945611585 Ry + energy new = -1421.3969352177 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.907 + new trust radius = 0.0170443039 bohr + new conv_thr = 0.0000000138 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4247306988 0 0 1 +Al 0.0000000000 0.9999999976 1.4247278194 0 0 1 +Al 0.0000000000 1.9999999953 1.4247278194 0 0 1 +Al 0.9999999976 0.0000000000 1.4247278194 0 0 1 +Al 0.9999999976 0.9999999976 1.4247269468 0 0 1 +Al 0.9999999976 1.9999999953 1.4247269468 0 0 1 +Al 1.9999999953 0.0000000000 1.4247278194 0 0 1 +Al 1.9999999953 0.9999999976 1.4247269468 0 0 1 +Al 1.9999999953 1.9999999953 1.4247269468 0 0 1 +Al 0.4999999988 0.4999999988 2.1590363626 0 0 1 +Al 0.4999999988 1.4999999965 2.1590351937 0 0 1 +Al 0.4999999988 2.4999999941 2.1590363626 0 0 1 +Al 1.4999999965 0.4999999988 2.1590351937 0 0 1 +Al 1.4999999965 1.4999999965 2.1590371144 0 0 1 +Al 1.4999999965 2.4999999941 2.1590351937 0 0 1 +Al 2.4999999941 0.4999999988 2.1590363626 0 0 1 +Al 2.4999999941 1.4999999965 2.1590351937 0 0 1 +Al 2.4999999941 2.4999999941 2.1590363626 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.586E-05 0.000E+00 + + total cpu time spent up to now is 270.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 2.480E-05 0.000E+00 + + total cpu time spent up to now is 278.9 secs + + total energy = -1421.39918621 Ry + estimated scf accuracy < 0.00095894 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.88E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.557E-05 0.000E+00 + + total cpu time spent up to now is 286.8 secs + + total energy = -1421.39916000 Ry + estimated scf accuracy < 0.00030399 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.81E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.747E-05 0.000E+00 + + total cpu time spent up to now is 294.7 secs + + total energy = -1421.39918475 Ry + estimated scf accuracy < 0.00001127 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 9.0 + + negative rho (up, down): 1.933E-05 0.000E+00 + + total cpu time spent up to now is 304.0 secs + + total energy = -1421.39919028 Ry + estimated scf accuracy < 0.00000199 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-09, avg # of iterations = 5.0 + + negative rho (up, down): 2.474E-05 0.000E+00 + + total cpu time spent up to now is 312.6 secs + + total energy = -1421.39919010 Ry + estimated scf accuracy < 0.00000119 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-09, avg # of iterations = 4.0 + + negative rho (up, down): 2.944E-05 0.000E+00 + + total cpu time spent up to now is 321.0 secs + + total energy = -1421.39919031 Ry + estimated scf accuracy < 0.00000043 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.99E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.574E-05 0.000E+00 + + total cpu time spent up to now is 328.3 secs + + total energy = -1421.39919034 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.15E-11, avg # of iterations = 5.0 + + negative rho (up, down): 3.517E-05 0.000E+00 + + total cpu time spent up to now is 337.9 secs + + total energy = -1421.39919037 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.15E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.520E-05 0.000E+00 + + total cpu time spent up to now is 345.8 secs + + total energy = -1421.39919037 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.82E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.575E-05 0.000E+00 + + total cpu time spent up to now is 352.2 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2185 -9.2167 -9.2167 -8.9255 -8.2221 -7.9315 -7.9315 -7.2345 + -7.2345 -6.9442 -6.7895 -6.2556 -6.2556 -5.9653 -5.9653 -5.8060 + -5.8060 -4.9938 -4.9938 -4.8293 -4.3337 -4.3093 -4.3093 -4.0250 + -3.8626 -3.8626 -3.3702 -3.3702 -3.0897 -3.0613 -3.0613 -3.0506 + -3.0506 -2.9017 -2.9017 -2.1321 -2.1321 -2.0854 -2.0451 -1.7135 + -1.2898 -1.2898 -1.0275 -0.8488 -0.8062 -0.8062 -0.7870 -0.7870 + -0.6596 -0.5264 -0.5264 -0.3413 -0.3413 -0.1927 0.0961 0.0961 + 0.1443 0.6063 0.7130 0.7130 0.9405 0.9405 1.0041 1.1430 + 1.2625 + + the Fermi energy is -0.0609 ev + +! total energy = -1421.39919037 Ry + total all-electron energy = -17482.539327 Ry + estimated scf accuracy < 3.4E-09 Ry + smearing contrib. (-TS) = 0.02626512 Ry + internal energy E=F+TS = -1421.42545548 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.46183719 Ry + hartree contribution = 795.93199751 Ry + xc contribution = -91.08758773 Ry + ewald contribution = 661.60629610 Ry + one-center paw contrib. = -1248.41432417 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.575E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00938383 + atom 2 type 1 force = 0.00000000 -0.00000009 -0.00938383 + atom 3 type 1 force = 0.00000000 0.00000009 -0.00938383 + atom 4 type 1 force = -0.00000009 0.00000000 -0.00938383 + atom 5 type 1 force = 0.00000011 0.00000011 -0.00938383 + atom 6 type 1 force = 0.00000011 -0.00000011 -0.00938383 + atom 7 type 1 force = 0.00000009 0.00000000 -0.00938383 + atom 8 type 1 force = -0.00000011 0.00000011 -0.00938383 + atom 9 type 1 force = -0.00000011 -0.00000011 -0.00938383 + atom 10 type 1 force = -0.00000020 -0.00000020 0.01694736 + atom 11 type 1 force = -0.00000004 0.00000000 0.01694706 + atom 12 type 1 force = -0.00000020 0.00000020 0.01694736 + atom 13 type 1 force = 0.00000000 -0.00000004 0.01694706 + atom 14 type 1 force = 0.00000000 0.00000000 0.01694703 + atom 15 type 1 force = 0.00000000 0.00000004 0.01694706 + atom 16 type 1 force = 0.00000020 -0.00000020 0.01694736 + atom 17 type 1 force = 0.00000004 0.00000000 0.01694706 + atom 18 type 1 force = 0.00000020 0.00000020 0.01694736 + atom 19 type 1 force = 0.00000000 0.00000000 -0.01187111 + atom 20 type 1 force = 0.00000000 -0.00000004 -0.01186982 + atom 21 type 1 force = 0.00000000 0.00000004 -0.01186982 + atom 22 type 1 force = -0.00000004 0.00000000 -0.01186982 + atom 23 type 1 force = 0.00000006 0.00000006 -0.01186937 + atom 24 type 1 force = 0.00000006 -0.00000006 -0.01186937 + atom 25 type 1 force = 0.00000004 0.00000000 -0.01186982 + atom 26 type 1 force = -0.00000006 0.00000006 -0.01186937 + atom 27 type 1 force = -0.00000006 -0.00000006 -0.01186937 + atom 28 type 1 force = 0.00000020 0.00000020 0.00430650 + atom 29 type 1 force = 0.00000016 0.00000000 0.00430642 + atom 30 type 1 force = 0.00000020 -0.00000020 0.00430650 + atom 31 type 1 force = 0.00000000 0.00000016 0.00430642 + atom 32 type 1 force = 0.00000000 0.00000000 0.00430588 + atom 33 type 1 force = 0.00000000 -0.00000016 0.00430642 + atom 34 type 1 force = -0.00000020 0.00000020 0.00430650 + atom 35 type 1 force = -0.00000016 0.00000000 0.00430642 + atom 36 type 1 force = -0.00000020 -0.00000020 0.00430650 + + Total force = 0.037880 Total SCF correction = 0.000074 + Energy error = 2.3E-03 Ry + Gradient error = 1.2E-02 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1421.3969352177 Ry + energy new = -1421.3991903659 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0255664559 bohr + new conv_thr = 0.0000000119 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999952 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999952 0.0000000000 0 0 0 +Al 1.9999999952 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999952 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999952 1.9999999952 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4199912657 0 0 1 +Al 0.0000000000 0.9999999976 1.4199889480 0 0 1 +Al 0.0000000000 1.9999999952 1.4199889480 0 0 1 +Al 0.9999999976 0.0000000000 1.4199889480 0 0 1 +Al 0.9999999976 0.9999999976 1.4199882929 0 0 1 +Al 0.9999999976 1.9999999952 1.4199882929 0 0 1 +Al 1.9999999952 0.0000000000 1.4199889480 0 0 1 +Al 1.9999999952 0.9999999976 1.4199882929 0 0 1 +Al 1.9999999952 1.9999999952 1.4199882929 0 0 1 +Al 0.4999999988 0.4999999988 2.1607158918 0 0 1 +Al 0.4999999988 1.4999999965 2.1607146712 0 0 1 +Al 0.4999999988 2.4999999940 2.1607158918 0 0 1 +Al 1.4999999965 0.4999999988 2.1607146712 0 0 1 +Al 1.4999999965 1.4999999965 2.1607164128 0 0 1 +Al 1.4999999965 2.4999999940 2.1607146712 0 0 1 +Al 2.4999999940 0.4999999988 2.1607158918 0 0 1 +Al 2.4999999940 1.4999999965 2.1607146712 0 0 1 +Al 2.4999999940 2.4999999940 2.1607158918 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.629E-05 0.000E+00 + + total cpu time spent up to now is 360.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 2.169E-05 0.000E+00 + + total cpu time spent up to now is 369.9 secs + + total energy = -1421.40189437 Ry + estimated scf accuracy < 0.00164069 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.191E-05 0.000E+00 + + total cpu time spent up to now is 377.9 secs + + total energy = -1421.40183865 Ry + estimated scf accuracy < 0.00047724 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.42E-07, avg # of iterations = 4.0 + + negative rho (up, down): 1.432E-05 0.000E+00 + + total cpu time spent up to now is 385.5 secs + + total energy = -1421.40188198 Ry + estimated scf accuracy < 0.00002260 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-08, avg # of iterations = 5.0 + + negative rho (up, down): 1.544E-05 0.000E+00 + + total cpu time spent up to now is 395.1 secs + + total energy = -1421.40188924 Ry + estimated scf accuracy < 0.00000361 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.34E-09, avg # of iterations = 6.0 + + negative rho (up, down): 2.259E-05 0.000E+00 + + total cpu time spent up to now is 403.0 secs + + total energy = -1421.40188981 Ry + estimated scf accuracy < 0.00000087 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.05E-10, avg # of iterations = 6.0 + + negative rho (up, down): 2.891E-05 0.000E+00 + + total cpu time spent up to now is 411.9 secs + + total energy = -1421.40188983 Ry + estimated scf accuracy < 0.00000039 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.62E-10, avg # of iterations = 2.0 + + negative rho (up, down): 2.810E-05 0.000E+00 + + total cpu time spent up to now is 419.4 secs + + total energy = -1421.40188984 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.017E-05 0.000E+00 + + total cpu time spent up to now is 428.3 secs + + total energy = -1421.40188986 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.24E-11, avg # of iterations = 5.0 + + negative rho (up, down): 3.454E-05 0.000E+00 + + total cpu time spent up to now is 436.1 secs + + total energy = -1421.40188983 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.24E-11, avg # of iterations = 4.0 + + negative rho (up, down): 3.488E-05 0.000E+00 + + total cpu time spent up to now is 444.0 secs + + total energy = -1421.40188985 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.61E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.552E-05 0.000E+00 + + total cpu time spent up to now is 451.8 secs + + total energy = -1421.40188984 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.590E-05 0.000E+00 + + total cpu time spent up to now is 457.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2204 -9.2187 -9.2187 -8.8988 -8.2241 -7.9047 -7.9047 -7.2365 + -7.2365 -6.9174 -6.7964 -6.2577 -6.2577 -5.9385 -5.9385 -5.8128 + -5.8128 -4.9668 -4.9668 -4.8362 -4.3360 -4.3114 -4.3114 -4.0248 + -3.8696 -3.8696 -3.3724 -3.3724 -3.0622 -3.0505 -3.0505 -3.0338 + -3.0338 -2.9087 -2.9087 -2.1044 -2.1044 -2.0854 -2.0479 -1.7138 + -1.2944 -1.2944 -1.0349 -0.8190 -0.8076 -0.8076 -0.7872 -0.7872 + -0.6613 -0.5288 -0.5288 -0.3459 -0.3459 -0.1956 0.0941 0.0941 + 0.1442 0.6291 0.7419 0.7419 0.9443 0.9443 1.0342 1.1329 + 1.2606 + + the Fermi energy is -0.0613 ev + +! total energy = -1421.40188985 Ry + total all-electron energy = -17482.542027 Ry + estimated scf accuracy < 3.4E-10 Ry + smearing contrib. (-TS) = 0.02708620 Ry + internal energy E=F+TS = -1421.42897605 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.47369187 Ry + hartree contribution = 795.95173329 Ry + xc contribution = -91.08101108 Ry + ewald contribution = 661.58816374 Ry + one-center paw contrib. = -1248.41417013 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 3.590E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00899532 + atom 2 type 1 force = 0.00000000 -0.00000002 -0.00899542 + atom 3 type 1 force = 0.00000000 0.00000002 -0.00899542 + atom 4 type 1 force = -0.00000002 0.00000000 -0.00899542 + atom 5 type 1 force = 0.00000001 0.00000001 -0.00899541 + atom 6 type 1 force = 0.00000001 -0.00000001 -0.00899541 + atom 7 type 1 force = 0.00000002 0.00000000 -0.00899542 + atom 8 type 1 force = -0.00000001 0.00000001 -0.00899541 + atom 9 type 1 force = -0.00000001 -0.00000001 -0.00899541 + atom 10 type 1 force = -0.00000014 -0.00000014 0.01529281 + atom 11 type 1 force = -0.00000014 0.00000000 0.01529260 + atom 12 type 1 force = -0.00000014 0.00000014 0.01529281 + atom 13 type 1 force = 0.00000000 -0.00000014 0.01529260 + atom 14 type 1 force = 0.00000000 0.00000000 0.01529262 + atom 15 type 1 force = 0.00000000 0.00000014 0.01529260 + atom 16 type 1 force = 0.00000014 -0.00000014 0.01529281 + atom 17 type 1 force = 0.00000014 0.00000000 0.01529260 + atom 18 type 1 force = 0.00000014 0.00000014 0.01529281 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00908648 + atom 20 type 1 force = 0.00000000 -0.00000013 -0.00908556 + atom 21 type 1 force = 0.00000000 0.00000013 -0.00908556 + atom 22 type 1 force = -0.00000013 0.00000000 -0.00908556 + atom 23 type 1 force = -0.00000003 -0.00000003 -0.00908511 + atom 24 type 1 force = -0.00000003 0.00000003 -0.00908511 + atom 25 type 1 force = 0.00000013 0.00000000 -0.00908556 + atom 26 type 1 force = 0.00000003 -0.00000003 -0.00908511 + atom 27 type 1 force = 0.00000003 0.00000003 -0.00908511 + atom 28 type 1 force = 0.00000013 0.00000013 0.00278816 + atom 29 type 1 force = 0.00000012 0.00000000 0.00278828 + atom 30 type 1 force = 0.00000013 -0.00000013 0.00278816 + atom 31 type 1 force = 0.00000000 0.00000012 0.00278828 + atom 32 type 1 force = 0.00000000 0.00000000 0.00278782 + atom 33 type 1 force = 0.00000000 -0.00000012 0.00278828 + atom 34 type 1 force = -0.00000013 0.00000013 0.00278816 + atom 35 type 1 force = -0.00000012 0.00000000 0.00278828 + atom 36 type 1 force = -0.00000013 -0.00000013 0.00278816 + + Total force = 0.028511 Total SCF correction = 0.000014 + Energy error = 2.7E-03 Ry + Gradient error = 9.1E-03 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1421.3991903659 Ry + energy new = -1421.4018898451 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0383496838 bohr + new conv_thr = 0.0000000091 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4128821160 0 0 1 +Al 0.0000000000 0.9999999971 1.4128812928 0 0 1 +Al 0.0000000000 1.9999999943 1.4128812928 0 0 1 +Al 0.9999999971 0.0000000000 1.4128812928 0 0 1 +Al 0.9999999971 0.9999999971 1.4128818844 0 0 1 +Al 0.9999999971 1.9999999943 1.4128818844 0 0 1 +Al 1.9999999943 0.0000000000 1.4128812928 0 0 1 +Al 1.9999999943 0.9999999971 1.4128818844 0 0 1 +Al 1.9999999943 1.9999999943 1.4128818844 0 0 1 +Al 0.4999999986 0.4999999986 2.1613411327 0 0 1 +Al 0.4999999986 1.4999999958 2.1613399401 0 0 1 +Al 0.4999999986 2.4999999929 2.1613411327 0 0 1 +Al 1.4999999958 0.4999999986 2.1613399401 0 0 1 +Al 1.4999999958 1.4999999958 2.1613419240 0 0 1 +Al 1.4999999958 2.4999999929 2.1613399401 0 0 1 +Al 2.4999999929 0.4999999986 2.1613411327 0 0 1 +Al 2.4999999929 1.4999999958 2.1613399401 0 0 1 +Al 2.4999999929 2.4999999929 2.1613411327 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.755E-05 0.000E+00 + + total cpu time spent up to now is 465.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 2.144E-05 0.000E+00 + + total cpu time spent up to now is 475.8 secs + + total energy = -1421.40445027 Ry + estimated scf accuracy < 0.00295932 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.74E-06, avg # of iterations = 1.0 + + negative rho (up, down): 9.409E-06 0.000E+00 + + total cpu time spent up to now is 482.6 secs + + total energy = -1421.40433453 Ry + estimated scf accuracy < 0.00085638 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.93E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.089E-05 0.000E+00 + + total cpu time spent up to now is 490.9 secs + + total energy = -1421.40442236 Ry + estimated scf accuracy < 0.00003920 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.63E-08, avg # of iterations = 8.0 + + negative rho (up, down): 1.133E-05 0.000E+00 + + total cpu time spent up to now is 500.0 secs + + total energy = -1421.40443940 Ry + estimated scf accuracy < 0.00001186 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.794E-05 0.000E+00 + + total cpu time spent up to now is 507.1 secs + + total energy = -1421.40443927 Ry + estimated scf accuracy < 0.00000354 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.27E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.899E-05 0.000E+00 + + total cpu time spent up to now is 516.1 secs + + total energy = -1421.40443997 Ry + estimated scf accuracy < 0.00000399 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.27E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.876E-05 0.000E+00 + + total cpu time spent up to now is 523.1 secs + + total energy = -1421.40443987 Ry + estimated scf accuracy < 0.00000096 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.89E-10, avg # of iterations = 8.0 + + negative rho (up, down): 2.934E-05 0.000E+00 + + total cpu time spent up to now is 532.5 secs + + total energy = -1421.40443976 Ry + estimated scf accuracy < 0.00000404 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.89E-10, avg # of iterations = 4.0 + + negative rho (up, down): 3.327E-05 0.000E+00 + + total cpu time spent up to now is 540.5 secs + + total energy = -1421.40444006 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.83E-10, avg # of iterations = 6.0 + + negative rho (up, down): 3.415E-05 0.000E+00 + + total cpu time spent up to now is 549.8 secs + + total energy = -1421.40444014 Ry + estimated scf accuracy < 0.00000075 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.83E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.618E-05 0.000E+00 + + total cpu time spent up to now is 556.7 secs + + total energy = -1421.40444012 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.73E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.590E-05 0.000E+00 + + total cpu time spent up to now is 565.4 secs + + total energy = -1421.40444012 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.85E-11, avg # of iterations = 5.0 + + negative rho (up, down): 3.608E-05 0.000E+00 + + total cpu time spent up to now is 573.5 secs + + total energy = -1421.40444014 Ry + estimated scf accuracy < 9.9E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.21E-12, avg # of iterations = 7.0 + + negative rho (up, down): 3.663E-05 0.000E+00 + + total cpu time spent up to now is 580.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2289 -9.2273 -9.2273 -8.8656 -8.2328 -7.8714 -7.8714 -7.2453 + -7.2453 -6.8840 -6.8058 -6.2666 -6.2666 -5.9052 -5.9052 -5.8223 + -5.8223 -4.9334 -4.9334 -4.8457 -4.3454 -4.3204 -4.3204 -4.0220 + -3.8793 -3.8793 -3.3816 -3.3816 -3.0479 -3.0479 -3.0284 -2.9998 + -2.9998 -2.9185 -2.9185 -2.0830 -2.0701 -2.0701 -2.0582 -1.7112 + -1.2997 -1.2997 -1.0455 -0.8081 -0.8081 -0.7847 -0.7847 -0.7823 + -0.6695 -0.5384 -0.5384 -0.3514 -0.3514 -0.2062 0.0927 0.0927 + 0.1467 0.6568 0.7777 0.7777 0.9517 0.9517 1.0714 1.1187 + 1.2523 + + the Fermi energy is -0.0634 ev + +! total energy = -1421.40444014 Ry + total all-electron energy = -17482.544577 Ry + estimated scf accuracy < 2.2E-09 Ry + smearing contrib. (-TS) = 0.02842822 Ry + internal energy E=F+TS = -1421.43286836 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1540.80357676 Ry + hartree contribution = 796.63499996 Ry + xc contribution = -91.08390775 Ry + ewald contribution = 662.23559529 Ry + one-center paw contrib. = -1248.41597910 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 3.663E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00849787 + atom 2 type 1 force = 0.00000000 -0.00000015 -0.00849772 + atom 3 type 1 force = 0.00000000 0.00000015 -0.00849772 + atom 4 type 1 force = -0.00000015 0.00000000 -0.00849772 + atom 5 type 1 force = 0.00000001 0.00000001 -0.00849774 + atom 6 type 1 force = 0.00000001 -0.00000001 -0.00849774 + atom 7 type 1 force = 0.00000015 0.00000000 -0.00849772 + atom 8 type 1 force = -0.00000001 0.00000001 -0.00849774 + atom 9 type 1 force = -0.00000001 -0.00000001 -0.00849774 + atom 10 type 1 force = 0.00000005 0.00000005 0.01289343 + atom 11 type 1 force = -0.00000001 0.00000000 0.01289331 + atom 12 type 1 force = 0.00000005 -0.00000005 0.01289343 + atom 13 type 1 force = 0.00000000 -0.00000001 0.01289331 + atom 14 type 1 force = 0.00000000 0.00000000 0.01289367 + atom 15 type 1 force = 0.00000000 0.00000001 0.01289331 + atom 16 type 1 force = -0.00000005 0.00000005 0.01289343 + atom 17 type 1 force = 0.00000001 0.00000000 0.01289331 + atom 18 type 1 force = -0.00000005 -0.00000005 0.01289343 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00536489 + atom 20 type 1 force = 0.00000000 -0.00000002 -0.00536479 + atom 21 type 1 force = 0.00000000 0.00000002 -0.00536479 + atom 22 type 1 force = -0.00000002 0.00000000 -0.00536479 + atom 23 type 1 force = -0.00000002 -0.00000002 -0.00536499 + atom 24 type 1 force = -0.00000002 0.00000002 -0.00536499 + atom 25 type 1 force = 0.00000002 0.00000000 -0.00536479 + atom 26 type 1 force = 0.00000002 -0.00000002 -0.00536499 + atom 27 type 1 force = 0.00000002 0.00000002 -0.00536499 + atom 28 type 1 force = -0.00000004 -0.00000004 0.00096920 + atom 29 type 1 force = -0.00000005 0.00000000 0.00096929 + atom 30 type 1 force = -0.00000004 0.00000004 0.00096920 + atom 31 type 1 force = 0.00000000 -0.00000005 0.00096929 + atom 32 type 1 force = 0.00000000 0.00000000 0.00096918 + atom 33 type 1 force = 0.00000000 0.00000005 0.00096929 + atom 34 type 1 force = 0.00000004 -0.00000004 0.00096920 + atom 35 type 1 force = 0.00000005 0.00000000 0.00096929 + atom 36 type 1 force = 0.00000004 0.00000004 0.00096920 + + Total force = 0.016355 Total SCF correction = 0.000044 + Energy error = 2.6E-03 Ry + Gradient error = 5.4E-03 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1421.4018898451 Ry + energy new = -1421.4044401372 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0575245257 bohr + new conv_thr = 0.0000000054 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999946 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999892 0.0000000000 0 0 0 +Al 0.9999999946 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999946 0.9999999946 0.0000000000 0 0 0 +Al 0.9999999946 1.9999999892 0.0000000000 0 0 0 +Al 1.9999999892 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999892 0.9999999946 0.0000000000 0 0 0 +Al 1.9999999892 1.9999999892 0.0000000000 0 0 0 +Al 0.4999999973 0.4999999973 0.7071067652 0 0 0 +Al 0.4999999973 1.4999999920 0.7071067652 0 0 0 +Al 0.4999999973 2.4999999865 0.7071067652 0 0 0 +Al 1.4999999920 0.4999999973 0.7071067652 0 0 0 +Al 1.4999999920 1.4999999920 0.7071067652 0 0 0 +Al 1.4999999920 2.4999999865 0.7071067652 0 0 0 +Al 2.4999999865 0.4999999973 0.7071067652 0 0 0 +Al 2.4999999865 1.4999999920 0.7071067652 0 0 0 +Al 2.4999999865 2.4999999865 0.7071067652 0 0 0 +Al 0.0000000000 0.0000000000 1.4022183914 0 0 1 +Al 0.0000000000 0.9999999946 1.4022223295 0 0 1 +Al 0.0000000000 1.9999999892 1.4022223295 0 0 1 +Al 0.9999999946 0.0000000000 1.4022223295 0 0 1 +Al 0.9999999946 0.9999999946 1.4022282182 0 0 1 +Al 0.9999999946 1.9999999892 1.4022282182 0 0 1 +Al 1.9999999892 0.0000000000 1.4022223295 0 0 1 +Al 1.9999999892 0.9999999946 1.4022282182 0 0 1 +Al 1.9999999892 1.9999999892 1.4022282182 0 0 1 +Al 0.4999999973 0.4999999973 2.1536666552 0 0 1 +Al 0.4999999973 1.4999999920 2.1536657096 0 0 1 +Al 0.4999999973 2.4999999865 2.1536666552 0 0 1 +Al 1.4999999920 0.4999999973 2.1536657096 0 0 1 +Al 1.4999999920 1.4999999920 2.1536706382 0 0 1 +Al 1.4999999920 2.4999999865 2.1536657096 0 0 1 +Al 2.4999999865 0.4999999973 2.1536666552 0 0 1 +Al 2.4999999865 1.4999999920 2.1536657096 0 0 1 +Al 2.4999999865 2.4999999865 2.1536666552 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.395E-05 0.000E+00 + + total cpu time spent up to now is 588.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 13.0 + + negative rho (up, down): 2.378E-05 0.000E+00 + + total cpu time spent up to now is 599.6 secs + + total energy = -1421.40612335 Ry + estimated scf accuracy < 0.00567527 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.25E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.164E-06 0.000E+00 + + total cpu time spent up to now is 607.8 secs + + total energy = -1421.40578284 Ry + estimated scf accuracy < 0.00208404 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.93E-06, avg # of iterations = 5.0 + + negative rho (up, down): 4.766E-06 0.000E+00 + + total cpu time spent up to now is 615.6 secs + + total energy = -1421.40605768 Ry + estimated scf accuracy < 0.00016461 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-07, avg # of iterations = 4.0 + + negative rho (up, down): 4.866E-06 0.000E+00 + + total cpu time spent up to now is 624.3 secs + + total energy = -1421.40608139 Ry + estimated scf accuracy < 0.00002057 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.90E-08, avg # of iterations = 6.0 + + negative rho (up, down): 6.472E-06 0.000E+00 + + total cpu time spent up to now is 632.4 secs + + total energy = -1421.40608328 Ry + estimated scf accuracy < 0.00001552 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.388E-05 0.000E+00 + + total cpu time spent up to now is 640.4 secs + + total energy = -1421.40608398 Ry + estimated scf accuracy < 0.00000452 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.19E-09, avg # of iterations = 4.0 + + negative rho (up, down): 1.565E-05 0.000E+00 + + total cpu time spent up to now is 648.8 secs + + total energy = -1421.40608491 Ry + estimated scf accuracy < 0.00000171 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.570E-05 0.000E+00 + + total cpu time spent up to now is 656.8 secs + + total energy = -1421.40608510 Ry + estimated scf accuracy < 0.00000352 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.626E-05 0.000E+00 + + total cpu time spent up to now is 664.8 secs + + total energy = -1421.40608529 Ry + estimated scf accuracy < 0.00000368 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.635E-05 0.000E+00 + + total cpu time spent up to now is 671.8 secs + + total energy = -1421.40608506 Ry + estimated scf accuracy < 0.00000531 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.587E-05 0.000E+00 + + total cpu time spent up to now is 680.0 secs + + total energy = -1421.40608462 Ry + estimated scf accuracy < 0.00000390 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.021E-05 0.000E+00 + + total cpu time spent up to now is 687.2 secs + + total energy = -1421.40608476 Ry + estimated scf accuracy < 0.00000068 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.33E-10, avg # of iterations = 1.0 + + negative rho (up, down): 3.175E-05 0.000E+00 + + total cpu time spent up to now is 695.5 secs + + total energy = -1421.40608462 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.33E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.363E-05 0.000E+00 + + total cpu time spent up to now is 702.9 secs + + total energy = -1421.40608469 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.36E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.478E-05 0.000E+00 + + total cpu time spent up to now is 711.0 secs + + total energy = -1421.40608469 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-10, avg # of iterations = 1.0 + + negative rho (up, down): 3.820E-05 0.000E+00 + + total cpu time spent up to now is 718.3 secs + + total energy = -1421.40608471 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.18E-11, avg # of iterations = 5.0 + + negative rho (up, down): 3.774E-05 0.000E+00 + + total cpu time spent up to now is 726.2 secs + + total energy = -1421.40608471 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.67E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.706E-05 0.000E+00 + + total cpu time spent up to now is 733.6 secs + + total energy = -1421.40608472 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.724E-05 0.000E+00 + + total cpu time spent up to now is 740.8 secs + + total energy = -1421.40608472 Ry + estimated scf accuracy < 6.3E-09 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.82E-12, avg # of iterations = 5.0 + + negative rho (up, down): 3.765E-05 0.000E+00 + + total cpu time spent up to now is 748.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2634 -9.2619 -9.2619 -8.8487 -8.2675 -7.8547 -7.8547 -7.2803 + -7.2803 -6.8673 -6.8179 -6.3019 -6.3019 -5.8889 -5.8889 -5.8346 + -5.8346 -4.9170 -4.9170 -4.8583 -4.3813 -4.3556 -4.3556 -4.0067 + -3.8922 -3.8922 -3.4174 -3.4174 -3.0333 -3.0333 -3.0121 -2.9830 + -2.9830 -2.9318 -2.9318 -2.0961 -2.0690 -2.0530 -2.0530 -1.6962 + -1.3018 -1.3018 -1.0603 -0.8033 -0.8033 -0.7705 -0.7705 -0.7638 + -0.7039 -0.5749 -0.5749 -0.3544 -0.3544 -0.2447 0.0964 0.0964 + 0.1604 0.6669 0.7963 0.7963 0.9689 0.9689 1.0901 1.0988 + 1.2184 + + the Fermi energy is -0.0726 ev + +! total energy = -1421.40608472 Ry + total all-electron energy = -17482.546222 Ry + estimated scf accuracy < 1.9E-09 Ry + smearing contrib. (-TS) = 0.03191391 Ry + internal energy E=F+TS = -1421.43799863 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1548.76619588 Ry + hartree contribution = 800.62740637 Ry + xc contribution = -91.14047835 Ry + ewald contribution = 666.26704602 Ry + one-center paw contrib. = -1248.42577679 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 3.765E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00808692 + atom 2 type 1 force = 0.00000000 -0.00000009 -0.00808703 + atom 3 type 1 force = 0.00000000 0.00000009 -0.00808703 + atom 4 type 1 force = -0.00000009 0.00000000 -0.00808703 + atom 5 type 1 force = 0.00000001 0.00000001 -0.00808701 + atom 6 type 1 force = 0.00000001 -0.00000001 -0.00808701 + atom 7 type 1 force = 0.00000009 0.00000000 -0.00808703 + atom 8 type 1 force = -0.00000001 0.00000001 -0.00808701 + atom 9 type 1 force = -0.00000001 -0.00000001 -0.00808701 + atom 10 type 1 force = 0.00000051 0.00000051 0.00972218 + atom 11 type 1 force = 0.00000061 0.00000000 0.00972294 + atom 12 type 1 force = 0.00000051 -0.00000051 0.00972218 + atom 13 type 1 force = 0.00000000 0.00000061 0.00972294 + atom 14 type 1 force = 0.00000000 0.00000000 0.00972395 + atom 15 type 1 force = 0.00000000 -0.00000061 0.00972294 + atom 16 type 1 force = -0.00000051 0.00000051 0.00972218 + atom 17 type 1 force = -0.00000061 0.00000000 0.00972294 + atom 18 type 1 force = -0.00000051 -0.00000051 0.00972218 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00171364 + atom 20 type 1 force = 0.00000000 -0.00000007 -0.00171574 + atom 21 type 1 force = 0.00000000 0.00000007 -0.00171574 + atom 22 type 1 force = -0.00000007 0.00000000 -0.00171574 + atom 23 type 1 force = 0.00000012 0.00000012 -0.00171827 + atom 24 type 1 force = 0.00000012 -0.00000012 -0.00171827 + atom 25 type 1 force = 0.00000007 0.00000000 -0.00171574 + atom 26 type 1 force = -0.00000012 0.00000012 -0.00171827 + atom 27 type 1 force = -0.00000012 -0.00000012 -0.00171827 + atom 28 type 1 force = -0.00000051 -0.00000051 0.00008057 + atom 29 type 1 force = -0.00000049 0.00000000 0.00008129 + atom 30 type 1 force = -0.00000051 0.00000051 0.00008057 + atom 31 type 1 force = 0.00000000 -0.00000049 0.00008129 + atom 32 type 1 force = 0.00000000 0.00000000 0.00008090 + atom 33 type 1 force = 0.00000000 0.00000049 0.00008129 + atom 34 type 1 force = 0.00000051 -0.00000051 0.00008057 + atom 35 type 1 force = 0.00000049 0.00000000 0.00008129 + atom 36 type 1 force = 0.00000051 0.00000051 0.00008057 + + Total force = 0.005156 Total SCF correction = 0.000009 + Energy error = 1.6E-03 Ry + Gradient error = 1.7E-03 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1421.4044401372 Ry + energy new = -1421.4060847207 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.893 + new trust radius = 0.0363112375 bohr + new conv_thr = 0.0000000017 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999926 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999853 0.0000000000 0 0 0 +Al 0.9999999926 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999926 0.9999999926 0.0000000000 0 0 0 +Al 0.9999999926 1.9999999853 0.0000000000 0 0 0 +Al 1.9999999853 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999853 0.9999999926 0.0000000000 0 0 0 +Al 1.9999999853 1.9999999853 0.0000000000 0 0 0 +Al 0.4999999963 0.4999999963 0.7071067637 0 0 0 +Al 0.4999999963 1.4999999890 0.7071067637 0 0 0 +Al 0.4999999963 2.4999999815 0.7071067637 0 0 0 +Al 1.4999999890 0.4999999963 0.7071067637 0 0 0 +Al 1.4999999890 1.4999999890 0.7071067637 0 0 0 +Al 1.4999999890 2.4999999815 0.7071067637 0 0 0 +Al 2.4999999815 0.4999999963 0.7071067637 0 0 0 +Al 2.4999999815 1.4999999890 0.7071067637 0 0 0 +Al 2.4999999815 2.4999999815 0.7071067637 0 0 0 +Al 0.0000000000 0.0000000000 1.3958114701 0 0 1 +Al 0.0000000000 0.9999999926 1.3958182111 0 0 1 +Al 0.0000000000 1.9999999853 1.3958182111 0 0 1 +Al 0.9999999926 0.0000000000 1.3958182111 0 0 1 +Al 0.9999999926 0.9999999926 1.3958273358 0 0 1 +Al 0.9999999926 1.9999999853 1.3958273358 0 0 1 +Al 1.9999999853 0.0000000000 1.3958182111 0 0 1 +Al 1.9999999853 0.9999999926 1.3958273358 0 0 1 +Al 1.9999999853 1.9999999853 1.3958273358 0 0 1 +Al 0.4999999963 0.4999999963 2.1469353866 0 0 1 +Al 0.4999999963 1.4999999890 2.1469348749 0 0 1 +Al 0.4999999963 2.4999999815 2.1469353866 0 0 1 +Al 1.4999999890 0.4999999963 2.1469348749 0 0 1 +Al 1.4999999890 1.4999999890 2.1469420699 0 0 1 +Al 1.4999999890 2.4999999815 2.1469348749 0 0 1 +Al 2.4999999815 0.4999999963 2.1469353866 0 0 1 +Al 2.4999999815 1.4999999890 2.1469348749 0 0 1 +Al 2.4999999815 2.4999999815 2.1469353866 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.134E-05 0.000E+00 + + total cpu time spent up to now is 756.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.0 + + negative rho (up, down): 3.622E-05 0.000E+00 + + total cpu time spent up to now is 770.1 secs + + total energy = -1421.40634614 Ry + estimated scf accuracy < 0.00200279 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.85E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.606E-05 0.000E+00 + + total cpu time spent up to now is 777.2 secs + + total energy = -1421.40619421 Ry + estimated scf accuracy < 0.00084265 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.80E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.485E-05 0.000E+00 + + total cpu time spent up to now is 783.4 secs + + total energy = -1421.40631252 Ry + estimated scf accuracy < 0.00007954 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.36E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.553E-05 0.000E+00 + + total cpu time spent up to now is 789.4 secs + + total energy = -1421.40632614 Ry + estimated scf accuracy < 0.00000497 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.61E-09, avg # of iterations = 7.0 + + negative rho (up, down): 1.692E-05 0.000E+00 + + total cpu time spent up to now is 796.2 secs + + total energy = -1421.40632804 Ry + estimated scf accuracy < 0.00001058 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.61E-09, avg # of iterations = 4.0 + + negative rho (up, down): 2.438E-05 0.000E+00 + + total cpu time spent up to now is 802.2 secs + + total energy = -1421.40632909 Ry + estimated scf accuracy < 0.00000218 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.02E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.825E-05 0.000E+00 + + total cpu time spent up to now is 808.0 secs + + total energy = -1421.40632924 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.09E-10, avg # of iterations = 6.0 + + negative rho (up, down): 3.066E-05 0.000E+00 + + total cpu time spent up to now is 814.3 secs + + total energy = -1421.40632927 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.13E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.415E-05 0.000E+00 + + total cpu time spent up to now is 820.2 secs + + total energy = -1421.40632930 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.45E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.436E-05 0.000E+00 + + total cpu time spent up to now is 825.9 secs + + total energy = -1421.40632930 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.91E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.606E-05 0.000E+00 + + total cpu time spent up to now is 831.6 secs + + total energy = -1421.40632928 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.53E-11, avg # of iterations = 8.0 + + negative rho (up, down): 3.703E-05 0.000E+00 + + total cpu time spent up to now is 837.8 secs + + total energy = -1421.40632926 Ry + estimated scf accuracy < 3.2E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.96E-12, avg # of iterations = 5.0 + + negative rho (up, down): 3.715E-05 0.000E+00 + + total cpu time spent up to now is 844.3 secs + + total energy = -1421.40632926 Ry + estimated scf accuracy < 1.9E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.73E-12, avg # of iterations = 2.0 + + negative rho (up, down): 3.770E-05 0.000E+00 + + total cpu time spent up to now is 849.3 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2894 -9.2879 -9.2879 -8.8468 -8.2937 -7.8528 -7.8528 -7.3066 + -7.3066 -6.8655 -6.8245 -6.3283 -6.3283 -5.8873 -5.8873 -5.8413 + -5.8413 -4.9156 -4.9156 -4.8652 -4.4083 -4.3821 -4.3821 -3.9949 + -3.8993 -3.8993 -3.4441 -3.4441 -3.0220 -3.0220 -3.0108 -2.9813 + -2.9813 -2.9393 -2.9393 -2.1244 -2.0582 -2.0512 -2.0512 -1.6843 + -1.3019 -1.3019 -1.0687 -0.7985 -0.7985 -0.7617 -0.7593 -0.7593 + -0.7300 -0.6021 -0.6021 -0.3552 -0.3552 -0.2733 0.1005 0.1005 + 0.1712 0.6649 0.7989 0.7989 0.9809 0.9809 1.0874 1.0924 + 1.1930 + + the Fermi energy is -0.0791 ev + +! total energy = -1421.40632926 Ry + total all-electron energy = -17482.546466 Ry + estimated scf accuracy < 9.0E-10 Ry + smearing contrib. (-TS) = 0.03448735 Ry + internal energy E=F+TS = -1421.44081661 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1555.02738195 Ry + hartree contribution = 803.75913166 Ry + xc contribution = -91.18766617 Ry + ewald contribution = 669.44869696 Ry + one-center paw contrib. = -1248.43359711 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 3.770E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00792736 + atom 2 type 1 force = 0.00000000 -0.00000012 -0.00792743 + atom 3 type 1 force = 0.00000000 0.00000012 -0.00792743 + atom 4 type 1 force = -0.00000012 0.00000000 -0.00792743 + atom 5 type 1 force = -0.00000006 -0.00000006 -0.00792751 + atom 6 type 1 force = -0.00000006 0.00000006 -0.00792751 + atom 7 type 1 force = 0.00000012 0.00000000 -0.00792743 + atom 8 type 1 force = 0.00000006 -0.00000006 -0.00792751 + atom 9 type 1 force = 0.00000006 0.00000006 -0.00792751 + atom 10 type 1 force = 0.00000091 0.00000091 0.00785452 + atom 11 type 1 force = 0.00000104 0.00000000 0.00785580 + atom 12 type 1 force = 0.00000091 -0.00000091 0.00785452 + atom 13 type 1 force = 0.00000000 0.00000104 0.00785580 + atom 14 type 1 force = 0.00000000 0.00000000 0.00785739 + atom 15 type 1 force = 0.00000000 -0.00000104 0.00785580 + atom 16 type 1 force = -0.00000091 0.00000091 0.00785452 + atom 17 type 1 force = -0.00000104 0.00000000 0.00785580 + atom 18 type 1 force = -0.00000091 -0.00000091 0.00785452 + atom 19 type 1 force = 0.00000000 0.00000000 0.00008636 + atom 20 type 1 force = 0.00000000 -0.00000003 0.00008288 + atom 21 type 1 force = 0.00000000 0.00000003 0.00008288 + atom 22 type 1 force = -0.00000003 0.00000000 0.00008288 + atom 23 type 1 force = 0.00000018 0.00000018 0.00007875 + atom 24 type 1 force = 0.00000018 -0.00000018 0.00007875 + atom 25 type 1 force = 0.00000003 0.00000000 0.00008288 + atom 26 type 1 force = -0.00000018 0.00000018 0.00007875 + atom 27 type 1 force = -0.00000018 -0.00000018 0.00007875 + atom 28 type 1 force = -0.00000084 -0.00000084 -0.00000985 + atom 29 type 1 force = -0.00000086 0.00000000 -0.00000889 + atom 30 type 1 force = -0.00000084 0.00000084 -0.00000985 + atom 31 type 1 force = 0.00000000 -0.00000086 -0.00000889 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00000942 + atom 33 type 1 force = 0.00000000 0.00000086 -0.00000889 + atom 34 type 1 force = 0.00000084 -0.00000084 -0.00000985 + atom 35 type 1 force = 0.00000086 0.00000000 -0.00000889 + atom 36 type 1 force = 0.00000084 0.00000084 -0.00000985 + + Total force = 0.000246 Total SCF correction = 0.000030 + SCF correction compared to forces is large: reduce conv_thr to get better values + Energy error = 2.4E-04 Ry + Gradient error = 8.6E-05 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1421.4060847207 Ry + energy new = -1421.4063292594 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0014755416 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999927 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999854 0.0000000000 0 0 0 +Al 0.9999999927 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999927 0.9999999927 0.0000000000 0 0 0 +Al 0.9999999927 1.9999999854 0.0000000000 0 0 0 +Al 1.9999999854 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999854 0.9999999927 0.0000000000 0 0 0 +Al 1.9999999854 1.9999999854 0.0000000000 0 0 0 +Al 0.4999999963 0.4999999963 0.7071067638 0 0 0 +Al 0.4999999963 1.4999999891 0.7071067638 0 0 0 +Al 0.4999999963 2.4999999817 0.7071067638 0 0 0 +Al 1.4999999891 0.4999999963 0.7071067638 0 0 0 +Al 1.4999999891 1.4999999891 0.7071067638 0 0 0 +Al 1.4999999891 2.4999999817 0.7071067638 0 0 0 +Al 2.4999999817 0.4999999963 0.7071067638 0 0 0 +Al 2.4999999817 1.4999999891 0.7071067638 0 0 0 +Al 2.4999999817 2.4999999817 0.7071067638 0 0 0 +Al 0.0000000000 0.0000000000 1.3960850016 0 0 1 +Al 0.0000000000 0.9999999927 1.3960909876 0 0 1 +Al 0.0000000000 1.9999999854 1.3960909876 0 0 1 +Al 0.9999999927 0.0000000000 1.3960909876 0 0 1 +Al 0.9999999927 0.9999999927 1.3960992228 0 0 1 +Al 0.9999999927 1.9999999854 1.3960992228 0 0 1 +Al 1.9999999854 0.0000000000 1.3960909876 0 0 1 +Al 1.9999999854 0.9999999927 1.3960992228 0 0 1 +Al 1.9999999854 1.9999999854 1.3960992228 0 0 1 +Al 0.4999999963 0.4999999963 2.1471952654 0 0 1 +Al 0.4999999963 1.4999999891 2.1471949144 0 0 1 +Al 0.4999999963 2.4999999817 2.1471952654 0 0 1 +Al 1.4999999891 0.4999999963 2.1471949144 0 0 1 +Al 1.4999999891 1.4999999891 2.1472019218 0 0 1 +Al 1.4999999891 2.4999999817 2.1471949144 0 0 1 +Al 2.4999999817 0.4999999963 2.1471952654 0 0 1 +Al 2.4999999817 1.4999999891 2.1471949144 0 0 1 +Al 2.4999999817 2.4999999817 2.1471952654 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.767E-05 0.000E+00 + + total cpu time spent up to now is 855.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 6.03E-10, avg # of iterations = 10.0 + + negative rho (up, down): 3.823E-05 0.000E+00 + + total cpu time spent up to now is 867.1 secs + + total energy = -1421.40632980 Ry + estimated scf accuracy < 0.00000327 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.03E-09, avg # of iterations = 1.0 + + negative rho (up, down): 3.926E-05 0.000E+00 + + total cpu time spent up to now is 872.6 secs + + total energy = -1421.40632959 Ry + estimated scf accuracy < 0.00000110 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.882E-05 0.000E+00 + + total cpu time spent up to now is 878.8 secs + + total energy = -1421.40632976 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.96E-11, avg # of iterations = 3.0 + + negative rho (up, down): 3.861E-05 0.000E+00 + + total cpu time spent up to now is 884.6 secs + + total energy = -1421.40632976 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-11, avg # of iterations = 6.0 + + negative rho (up, down): 3.819E-05 0.000E+00 + + total cpu time spent up to now is 891.1 secs + + total energy = -1421.40632976 Ry + estimated scf accuracy < 5.1E-09 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.70E-12, avg # of iterations = 4.0 + + negative rho (up, down): 3.791E-05 0.000E+00 + + total cpu time spent up to now is 897.2 secs + + total energy = -1421.40632976 Ry + estimated scf accuracy < 3.1E-09 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.84E-12, avg # of iterations = 2.0 + + negative rho (up, down): 3.770E-05 0.000E+00 + + total cpu time spent up to now is 902.2 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2883 -9.2869 -9.2869 -8.8470 -8.2926 -7.8530 -7.8530 -7.3055 + -7.3055 -6.8657 -6.8242 -6.3273 -6.3273 -5.8874 -5.8874 -5.8410 + -5.8410 -4.9157 -4.9157 -4.8649 -4.4072 -4.3810 -4.3810 -3.9953 + -3.8990 -3.8990 -3.4431 -3.4431 -3.0225 -3.0225 -3.0109 -2.9814 + -2.9814 -2.9390 -2.9390 -2.1232 -2.0586 -2.0514 -2.0514 -1.6848 + -1.3019 -1.3019 -1.0683 -0.7987 -0.7987 -0.7618 -0.7598 -0.7598 + -0.7289 -0.6010 -0.6010 -0.3552 -0.3552 -0.2721 0.1003 0.1003 + 0.1708 0.6649 0.7987 0.7987 0.9804 0.9804 1.0879 1.0922 + 1.1940 + + the Fermi energy is -0.0788 ev + +! total energy = -1421.40632976 Ry + total all-electron energy = -17482.546467 Ry + estimated scf accuracy < 6.5E-10 Ry + smearing contrib. (-TS) = 0.03438233 Ry + internal energy E=F+TS = -1421.44071210 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1554.77912943 Ry + hartree contribution = 803.63489162 Ry + xc contribution = -91.18579488 Ry + ewald contribution = 669.32259625 Ry + one-center paw contrib. = -1248.43327566 Ry + + convergence has been achieved in 7 iterations + + negative rho (up, down): 3.770E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00793478 + atom 2 type 1 force = 0.00000000 -0.00000013 -0.00793476 + atom 3 type 1 force = 0.00000000 0.00000013 -0.00793476 + atom 4 type 1 force = -0.00000013 0.00000000 -0.00793476 + atom 5 type 1 force = -0.00000002 -0.00000002 -0.00793482 + atom 6 type 1 force = -0.00000002 0.00000002 -0.00793482 + atom 7 type 1 force = 0.00000013 0.00000000 -0.00793476 + atom 8 type 1 force = 0.00000002 -0.00000002 -0.00793482 + atom 9 type 1 force = 0.00000002 0.00000002 -0.00793482 + atom 10 type 1 force = 0.00000085 0.00000085 0.00793663 + atom 11 type 1 force = 0.00000093 0.00000000 0.00793780 + atom 12 type 1 force = 0.00000085 -0.00000085 0.00793663 + atom 13 type 1 force = 0.00000000 0.00000093 0.00793780 + atom 14 type 1 force = 0.00000000 0.00000000 0.00793931 + atom 15 type 1 force = 0.00000000 -0.00000093 0.00793780 + atom 16 type 1 force = -0.00000085 0.00000085 0.00793663 + atom 17 type 1 force = -0.00000093 0.00000000 0.00793780 + atom 18 type 1 force = -0.00000085 -0.00000085 0.00793663 + atom 19 type 1 force = 0.00000000 0.00000000 0.00000226 + atom 20 type 1 force = 0.00000000 0.00000002 -0.00000088 + atom 21 type 1 force = 0.00000000 -0.00000002 -0.00000088 + atom 22 type 1 force = 0.00000002 0.00000000 -0.00000088 + atom 23 type 1 force = 0.00000018 0.00000018 -0.00000454 + atom 24 type 1 force = 0.00000018 -0.00000018 -0.00000454 + atom 25 type 1 force = -0.00000002 0.00000000 -0.00000088 + atom 26 type 1 force = -0.00000018 0.00000018 -0.00000454 + atom 27 type 1 force = -0.00000018 -0.00000018 -0.00000454 + atom 28 type 1 force = -0.00000074 -0.00000074 -0.00000088 + atom 29 type 1 force = -0.00000078 0.00000000 -0.00000009 + atom 30 type 1 force = -0.00000074 0.00000074 -0.00000088 + atom 31 type 1 force = 0.00000000 -0.00000078 -0.00000009 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00000064 + atom 33 type 1 force = 0.00000000 0.00000078 -0.00000009 + atom 34 type 1 force = 0.00000074 -0.00000074 -0.00000088 + atom 35 type 1 force = 0.00000078 0.00000000 -0.00000009 + atom 36 type 1 force = 0.00000074 0.00000074 -0.00000088 + + Total force = 0.000010 Total SCF correction = 0.000029 + SCF correction compared to forces is large: reduce conv_thr to get better values + Energy error = 5.0E-07 Ry + Gradient error = 4.5E-06 Ry/Bohr + + bfgs converged in 8 scf cycles and 7 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4063297616 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999927 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999854 0.0000000000 0 0 0 +Al 0.9999999927 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999927 0.9999999927 0.0000000000 0 0 0 +Al 0.9999999927 1.9999999854 0.0000000000 0 0 0 +Al 1.9999999854 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999854 0.9999999927 0.0000000000 0 0 0 +Al 1.9999999854 1.9999999854 0.0000000000 0 0 0 +Al 0.4999999963 0.4999999963 0.7071067638 0 0 0 +Al 0.4999999963 1.4999999891 0.7071067638 0 0 0 +Al 0.4999999963 2.4999999817 0.7071067638 0 0 0 +Al 1.4999999891 0.4999999963 0.7071067638 0 0 0 +Al 1.4999999891 1.4999999891 0.7071067638 0 0 0 +Al 1.4999999891 2.4999999817 0.7071067638 0 0 0 +Al 2.4999999817 0.4999999963 0.7071067638 0 0 0 +Al 2.4999999817 1.4999999891 0.7071067638 0 0 0 +Al 2.4999999817 2.4999999817 0.7071067638 0 0 0 +Al 0.0000000000 0.0000000000 1.3960850016 0 0 1 +Al 0.0000000000 0.9999999927 1.3960909876 0 0 1 +Al 0.0000000000 1.9999999854 1.3960909876 0 0 1 +Al 0.9999999927 0.0000000000 1.3960909876 0 0 1 +Al 0.9999999927 0.9999999927 1.3960992228 0 0 1 +Al 0.9999999927 1.9999999854 1.3960992228 0 0 1 +Al 1.9999999854 0.0000000000 1.3960909876 0 0 1 +Al 1.9999999854 0.9999999927 1.3960992228 0 0 1 +Al 1.9999999854 1.9999999854 1.3960992228 0 0 1 +Al 0.4999999963 0.4999999963 2.1471952654 0 0 1 +Al 0.4999999963 1.4999999891 2.1471949144 0 0 1 +Al 0.4999999963 2.4999999817 2.1471952654 0 0 1 +Al 1.4999999891 0.4999999963 2.1471949144 0 0 1 +Al 1.4999999891 1.4999999891 2.1472019218 0 0 1 +Al 1.4999999891 2.4999999817 2.1471949144 0 0 1 +Al 2.4999999817 0.4999999963 2.1471952654 0 0 1 +Al 2.4999999817 1.4999999891 2.1471949144 0 0 1 +Al 2.4999999817 2.4999999817 2.1471952654 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 4.51s CPU 5.05s WALL ( 1 calls) + electrons : 756.25s CPU 843.28s WALL ( 8 calls) + update_pot : 8.77s CPU 9.03s WALL ( 7 calls) + forces : 26.89s CPU 31.00s WALL ( 8 calls) + + Called by init_run: + wfcinit : 1.29s CPU 1.44s WALL ( 1 calls) + potinit : 1.11s CPU 1.16s WALL ( 1 calls) + hinit0 : 0.25s CPU 0.27s WALL ( 1 calls) + + Called by electrons: + c_bands : 244.06s CPU 252.14s WALL ( 109 calls) + sum_band : 170.27s CPU 206.33s WALL ( 109 calls) + v_of_rho : 34.50s CPU 37.15s WALL ( 116 calls) + newd : 119.25s CPU 154.21s WALL ( 116 calls) + PAW_pot : 97.88s CPU 97.94s WALL ( 123 calls) + mix_rho : 109.18s CPU 115.67s WALL ( 109 calls) + + Called by c_bands: + init_us_2 : 9.76s CPU 9.95s WALL ( 226 calls) + cegterg : 218.78s CPU 226.72s WALL ( 109 calls) + + Called by *egterg: + cdiaghg : 2.24s CPU 2.26s WALL ( 515 calls) + h_psi : 155.87s CPU 162.76s WALL ( 524 calls) + s_psi : 30.29s CPU 30.40s WALL ( 524 calls) + g_psi : 0.45s CPU 0.45s WALL ( 414 calls) + + Called by h_psi: + h_psi:calbec : 29.16s CPU 29.49s WALL ( 524 calls) + vloc_psi : 95.80s CPU 101.75s WALL ( 524 calls) + add_vuspsi : 30.16s CPU 30.23s WALL ( 524 calls) + + General routines + calbec : 42.26s CPU 42.66s WALL ( 672 calls) + fft : 24.30s CPU 27.38s WALL ( 1588 calls) + ffts : 44.20s CPU 49.06s WALL ( 12085 calls) + fftw : 83.00s CPU 87.97s WALL ( 43855 calls) + interpolate : 2.83s CPU 3.12s WALL ( 116 calls) + + Parallel routines + + PWSCF : 13m31.28s CPU 15m 6.15s WALL + + + This run was terminated on: 22:57:40 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_441110 b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_441110 new file mode 100644 index 0000000..18d5d06 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_441110 @@ -0,0 +1,2836 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 18:22:27 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 12 processors + + MPI processes distributed on 1 nodes + 18442 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + Found identity + ( 0.0000 0.3333 0.0000) symmetry + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 3 + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1666 835 221 273036 96587 13283 + Max 1667 836 222 273039 96589 13288 + Sum 6665 3341 885 1092149 386353 53141 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0416667 0.0416667 0.0000000), wk = 0.5000000 + k( 2) = ( 0.0416667 0.1250000 0.0000000), wk = 1.0000000 + k( 3) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 692.55 MB + + Estimated total dynamical RAM > 7.60 GB + + Initial potential from superposition of free atoms + + starting charge 107.9176, renormalised to 108.0000 + + negative rho (up, down): 9.667E-05 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 5.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + total cpu time spent up to now is 13.9 secs + + total energy = -1421.43274876 Ry + estimated scf accuracy < 1.73462502 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-03, avg # of iterations = 2.3 + + total cpu time spent up to now is 20.5 secs + + total energy = -1421.24439227 Ry + estimated scf accuracy < 1.12494658 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-03, avg # of iterations = 2.7 + + total cpu time spent up to now is 27.7 secs + + total energy = -1421.43261859 Ry + estimated scf accuracy < 0.16956095 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-04, avg # of iterations = 4.3 + + total cpu time spent up to now is 34.9 secs + + total energy = -1421.46553165 Ry + estimated scf accuracy < 0.05330509 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-05, avg # of iterations = 7.7 + + total cpu time spent up to now is 43.0 secs + + total energy = -1421.45133537 Ry + estimated scf accuracy < 0.08672626 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 49.5 secs + + total energy = -1421.45364341 Ry + estimated scf accuracy < 0.04122363 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-05, avg # of iterations = 1.0 + + negative rho (up, down): 3.669E-02 0.000E+00 + + total cpu time spent up to now is 56.6 secs + + total energy = -1421.44275320 Ry + estimated scf accuracy < 0.03871038 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.58E-05, avg # of iterations = 6.7 + + negative rho (up, down): 3.133E-02 0.000E+00 + + total cpu time spent up to now is 64.6 secs + + total energy = -1421.45204620 Ry + estimated scf accuracy < 0.02029680 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.88E-05, avg # of iterations = 2.0 + + negative rho (up, down): 9.952E-03 0.000E+00 + + total cpu time spent up to now is 71.9 secs + + total energy = -1421.44976812 Ry + estimated scf accuracy < 0.01285085 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-05, avg # of iterations = 2.3 + + negative rho (up, down): 3.330E-03 0.000E+00 + + total cpu time spent up to now is 79.6 secs + + total energy = -1421.45104640 Ry + estimated scf accuracy < 0.00100732 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.33E-07, avg # of iterations = 12.0 + + negative rho (up, down): 1.575E-03 0.000E+00 + + total cpu time spent up to now is 89.6 secs + + total energy = -1421.45137188 Ry + estimated scf accuracy < 0.00097643 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.04E-07, avg # of iterations = 4.0 + + negative rho (up, down): 6.866E-05 0.000E+00 + + total cpu time spent up to now is 97.1 secs + + total energy = -1421.45127093 Ry + estimated scf accuracy < 0.00060948 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.64E-07, avg # of iterations = 3.0 + + negative rho (up, down): 9.197E-05 0.000E+00 + + total cpu time spent up to now is 104.6 secs + + total energy = -1421.45133889 Ry + estimated scf accuracy < 0.00002298 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.13E-08, avg # of iterations = 8.3 + + negative rho (up, down): 6.903E-05 0.000E+00 + + total cpu time spent up to now is 114.5 secs + + total energy = -1421.45135019 Ry + estimated scf accuracy < 0.00000542 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.02E-09, avg # of iterations = 4.7 + + negative rho (up, down): 5.523E-05 0.000E+00 + + total cpu time spent up to now is 122.9 secs + + total energy = -1421.45135147 Ry + estimated scf accuracy < 0.00000247 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-09, avg # of iterations = 3.3 + + negative rho (up, down): 3.611E-05 0.000E+00 + + total cpu time spent up to now is 129.5 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4509 -9.1139 -8.9490 -8.9490 -7.9565 -7.9565 -7.6237 -7.6237 + -7.4632 -6.9915 -6.6391 -6.6391 -6.4826 -6.4826 -6.1492 -5.5173 + -5.5173 -5.5119 -5.1766 -5.1766 -4.5440 -4.5440 -4.2145 -4.2130 + -4.0589 -3.5728 -3.5728 -3.0977 -3.0977 -2.7548 -2.7548 -2.2899 + -2.2899 -2.2281 -2.2281 -2.1479 -1.8933 -1.8056 -1.8056 -1.7990 + -1.6682 -1.6682 -1.3178 -0.9660 -0.9660 -0.8730 -0.5827 -0.5827 + -0.5677 -0.4107 -0.3852 -0.3852 -0.3052 -0.3052 -0.2000 -0.2000 + 0.3581 0.4123 0.4123 0.5729 0.5846 0.8694 0.9156 0.9862 + 0.9863 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1995 -9.6980 -8.8645 -8.7002 -8.3668 -8.2040 -7.7095 -7.3767 + -7.2171 -6.8843 -6.7447 -6.7258 -6.3940 -6.2524 -5.9053 -5.4361 + -5.2730 -5.2696 -5.2408 -4.7857 -4.3174 -4.3014 -3.9954 -3.9676 + -3.9633 -3.8180 -3.8117 -3.4791 -3.3386 -3.3378 -3.0555 -2.9134 + -2.8779 -2.5510 -2.5130 -2.0580 -2.0317 -1.9270 -1.9116 -1.6715 + -1.6593 -1.6027 -1.5652 -1.4480 -1.1939 -1.0876 -1.0445 -0.9833 + -0.5517 -0.5305 -0.3502 -0.0885 0.0269 0.1024 0.2422 0.3131 + 0.3458 0.4142 0.4699 0.6456 0.7129 0.8262 1.1091 1.4492 + 1.7034 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9485 -9.4478 -9.4478 -8.9489 -8.6154 -8.1186 -8.1186 -7.6235 + -6.4982 -6.4814 -6.4813 -6.0067 -6.0067 -5.9944 -5.9944 -5.5169 + -5.1942 -5.1942 -4.9993 -4.9993 -4.7124 -4.7124 -4.5196 -4.5196 + -3.7240 -3.7240 -3.7227 -3.2495 -3.2495 -3.2354 -3.2354 -3.1768 + -3.0984 -3.0984 -2.7503 -2.6213 -2.6213 -2.2614 -1.9147 -1.6906 + -1.6906 -1.4253 -1.2214 -1.2213 -1.0301 -0.9597 -0.9597 -0.8878 + -0.4937 -0.3170 -0.3170 -0.0391 0.1184 0.1477 0.1478 0.5084 + 0.5187 0.5842 0.5842 0.9445 0.9445 0.9624 1.3202 1.4035 + 1.4035 + + the Fermi energy is 0.0825 ev + +! total energy = -1421.45135176 Ry + total all-electron energy = -17482.591489 Ry + estimated scf accuracy < 0.00000010 Ry + smearing contrib. (-TS) = -0.01846669 Ry + internal energy E=F+TS = -1421.43288506 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.54491313 Ry + hartree contribution = 795.89614859 Ry + xc contribution = -91.09986108 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.41318404 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 3.611E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00628336 + atom 2 type 1 force = 0.00000000 0.00000139 -0.00628496 + atom 3 type 1 force = 0.00000000 -0.00000139 -0.00628496 + atom 4 type 1 force = 0.00000139 0.00000000 -0.00628496 + atom 5 type 1 force = -0.00000048 -0.00000048 -0.00628518 + atom 6 type 1 force = -0.00000048 0.00000048 -0.00628518 + atom 7 type 1 force = -0.00000139 0.00000000 -0.00628496 + atom 8 type 1 force = 0.00000048 -0.00000048 -0.00628518 + atom 9 type 1 force = 0.00000048 0.00000048 -0.00628518 + atom 10 type 1 force = -0.00000012 -0.00000012 0.00373325 + atom 11 type 1 force = -0.00000096 0.00000000 0.00373298 + atom 12 type 1 force = -0.00000012 0.00000012 0.00373325 + atom 13 type 1 force = 0.00000000 -0.00000096 0.00373298 + atom 14 type 1 force = 0.00000000 0.00000000 0.00373263 + atom 15 type 1 force = 0.00000000 0.00000096 0.00373298 + atom 16 type 1 force = 0.00000012 -0.00000012 0.00373325 + atom 17 type 1 force = 0.00000096 0.00000000 0.00373298 + atom 18 type 1 force = 0.00000012 0.00000012 0.00373325 + atom 19 type 1 force = 0.00000000 0.00000000 0.00181712 + atom 20 type 1 force = 0.00000000 0.00000014 0.00181686 + atom 21 type 1 force = 0.00000000 -0.00000014 0.00181686 + atom 22 type 1 force = 0.00000014 0.00000000 0.00181686 + atom 23 type 1 force = -0.00000057 -0.00000057 0.00181842 + atom 24 type 1 force = -0.00000057 0.00000057 0.00181842 + atom 25 type 1 force = -0.00000014 0.00000000 0.00181686 + atom 26 type 1 force = 0.00000057 -0.00000057 0.00181842 + atom 27 type 1 force = 0.00000057 0.00000057 0.00181842 + atom 28 type 1 force = 0.00000051 0.00000051 0.00073381 + atom 29 type 1 force = 0.00000130 0.00000000 0.00073484 + atom 30 type 1 force = 0.00000051 -0.00000051 0.00073381 + atom 31 type 1 force = 0.00000000 0.00000130 0.00073484 + atom 32 type 1 force = 0.00000000 0.00000000 0.00073356 + atom 33 type 1 force = 0.00000000 -0.00000130 0.00073484 + atom 34 type 1 force = -0.00000051 0.00000051 0.00073381 + atom 35 type 1 force = -0.00000130 0.00000000 0.00073484 + atom 36 type 1 force = -0.00000051 -0.00000051 0.00073381 + + Total force = 0.005881 Total SCF correction = 0.000296 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.8E-03 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1421.4513517572 Ry + + new trust radius = 0.0018184238 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4310995570 0 0 1 +Al 0.0000000000 0.9999999976 1.4310959124 0 0 1 +Al 0.0000000000 1.9999999953 1.4310959124 0 0 1 +Al 0.9999999976 0.0000000000 1.4310959124 0 0 1 +Al 0.9999999976 0.9999999976 1.4310952442 0 0 1 +Al 0.9999999976 1.9999999953 1.4310952442 0 0 1 +Al 1.9999999953 0.0000000000 1.4310959124 0 0 1 +Al 1.9999999953 0.9999999976 1.4310952442 0 0 1 +Al 1.9999999953 1.9999999953 1.4310952442 0 0 1 +Al 0.4999999988 0.4999999988 2.1567622663 0 0 1 +Al 0.4999999988 1.4999999965 2.1567612707 0 0 1 +Al 0.4999999988 2.4999999941 2.1567622663 0 0 1 +Al 1.4999999965 0.4999999988 2.1567612707 0 0 1 +Al 1.4999999965 1.4999999965 2.1567632907 0 0 1 +Al 1.4999999965 2.4999999941 2.1567612707 0 0 1 +Al 2.4999999941 0.4999999988 2.1567622663 0 0 1 +Al 2.4999999941 1.4999999965 2.1567612707 0 0 1 +Al 2.4999999941 2.4999999941 2.1567622663 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.611E-05 0.000E+00 + + total cpu time spent up to now is 136.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.47E-09, avg # of iterations = 8.0 + + negative rho (up, down): 3.326E-05 0.000E+00 + + total cpu time spent up to now is 150.2 secs + + total energy = -1421.45138604 Ry + estimated scf accuracy < 0.00000321 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.97E-09, avg # of iterations = 1.0 + + negative rho (up, down): 2.730E-05 0.000E+00 + + total cpu time spent up to now is 157.1 secs + + total energy = -1421.45138564 Ry + estimated scf accuracy < 0.00000168 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-09, avg # of iterations = 5.3 + + negative rho (up, down): 2.880E-05 0.000E+00 + + total cpu time spent up to now is 165.1 secs + + total energy = -1421.45138591 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-10, avg # of iterations = 5.7 + + negative rho (up, down): 3.615E-05 0.000E+00 + + total cpu time spent up to now is 171.8 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4508 -9.1154 -8.9489 -8.9489 -7.9563 -7.9563 -7.6252 -7.6252 + -7.4631 -6.9917 -6.6406 -6.6406 -6.4825 -6.4825 -6.1507 -5.5175 + -5.5175 -5.5118 -5.1782 -5.1782 -4.5442 -4.5442 -4.2160 -4.2139 + -4.0590 -3.5727 -3.5727 -3.0979 -3.0979 -2.7556 -2.7556 -2.2915 + -2.2915 -2.2279 -2.2279 -2.1480 -1.8941 -1.8065 -1.8065 -1.7988 + -1.6681 -1.6681 -1.3186 -0.9676 -0.9676 -0.8728 -0.5836 -0.5836 + -0.5693 -0.4106 -0.3860 -0.3860 -0.3066 -0.3066 -0.2002 -0.2002 + 0.3565 0.4115 0.4115 0.5720 0.5847 0.8687 0.9143 0.9864 + 0.9864 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1994 -9.6978 -8.8660 -8.7001 -8.3683 -8.2039 -7.7094 -7.3782 + -7.2170 -6.8858 -6.7449 -6.7256 -6.3955 -6.2525 -5.9068 -5.4374 + -5.2731 -5.2695 -5.2409 -4.7859 -4.3173 -4.3015 -3.9966 -3.9685 + -3.9648 -3.8181 -3.8118 -3.4800 -3.3384 -3.3380 -3.0566 -2.9137 + -2.8778 -2.5525 -2.5138 -2.0595 -2.0326 -1.9271 -1.9117 -1.6731 + -1.6601 -1.6043 -1.5661 -1.4479 -1.1947 -1.0885 -1.0444 -0.9834 + -0.5527 -0.5306 -0.3511 -0.0900 0.0266 0.1013 0.2423 0.3118 + 0.3458 0.4144 0.4697 0.6447 0.7118 0.8253 1.1082 1.4486 + 1.7026 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9484 -9.4477 -9.4477 -8.9488 -8.6169 -8.1201 -8.1201 -7.6250 + -6.4984 -6.4812 -6.4812 -6.0069 -6.0069 -5.9943 -5.9943 -5.5171 + -5.1955 -5.1955 -4.9994 -4.9994 -4.7137 -4.7137 -4.5197 -4.5197 + -3.7256 -3.7256 -3.7236 -3.2510 -3.2510 -3.2363 -3.2363 -3.1767 + -3.0985 -3.0985 -2.7512 -2.6214 -2.6214 -2.2612 -1.9162 -1.6907 + -1.6907 -1.4261 -1.2215 -1.2214 -1.0318 -0.9605 -0.9605 -0.8877 + -0.4945 -0.3180 -0.3180 -0.0390 0.1184 0.1468 0.1468 0.5069 + 0.5189 0.5843 0.5843 0.9435 0.9435 0.9625 1.3187 1.4025 + 1.4025 + + the Fermi energy is 0.0818 ev + +! total energy = -1421.45138587 Ry + total all-electron energy = -17482.591523 Ry + estimated scf accuracy < 0.00000003 Ry + smearing contrib. (-TS) = -0.01839879 Ry + internal energy E=F+TS = -1421.43298708 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.37640861 Ry + hartree contribution = 795.81588623 Ry + xc contribution = -91.09910974 Ry + ewald contribution = 661.63971616 Ry + one-center paw contrib. = -1248.41307112 Ry + + convergence has been achieved in 4 iterations + + negative rho (up, down): 3.615E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00628026 + atom 2 type 1 force = 0.00000000 0.00000050 -0.00628044 + atom 3 type 1 force = 0.00000000 -0.00000050 -0.00628044 + atom 4 type 1 force = 0.00000050 0.00000000 -0.00628044 + atom 5 type 1 force = -0.00000018 -0.00000018 -0.00628049 + atom 6 type 1 force = -0.00000018 0.00000018 -0.00628049 + atom 7 type 1 force = -0.00000050 0.00000000 -0.00628044 + atom 8 type 1 force = 0.00000018 -0.00000018 -0.00628049 + atom 9 type 1 force = 0.00000018 0.00000018 -0.00628049 + atom 10 type 1 force = -0.00000005 -0.00000005 0.00379735 + atom 11 type 1 force = -0.00000018 0.00000000 0.00379687 + atom 12 type 1 force = -0.00000005 0.00000005 0.00379735 + atom 13 type 1 force = 0.00000000 -0.00000018 0.00379687 + atom 14 type 1 force = 0.00000000 0.00000000 0.00379699 + atom 15 type 1 force = 0.00000000 0.00000018 0.00379687 + atom 16 type 1 force = 0.00000005 -0.00000005 0.00379735 + atom 17 type 1 force = 0.00000018 0.00000000 0.00379687 + atom 18 type 1 force = 0.00000005 0.00000005 0.00379735 + atom 19 type 1 force = 0.00000000 0.00000000 0.00169553 + atom 20 type 1 force = 0.00000000 -0.00000006 0.00169720 + atom 21 type 1 force = 0.00000000 0.00000006 0.00169720 + atom 22 type 1 force = -0.00000006 0.00000000 0.00169720 + atom 23 type 1 force = 0.00000007 0.00000007 0.00169774 + atom 24 type 1 force = 0.00000007 -0.00000007 0.00169774 + atom 25 type 1 force = 0.00000006 0.00000000 0.00169720 + atom 26 type 1 force = -0.00000007 0.00000007 0.00169774 + atom 27 type 1 force = -0.00000007 -0.00000007 0.00169774 + atom 28 type 1 force = 0.00000039 0.00000039 0.00078617 + atom 29 type 1 force = 0.00000031 0.00000000 0.00078608 + atom 30 type 1 force = 0.00000039 -0.00000039 0.00078617 + atom 31 type 1 force = 0.00000000 0.00000031 0.00078608 + atom 32 type 1 force = 0.00000000 0.00000000 0.00078580 + atom 33 type 1 force = 0.00000000 -0.00000031 0.00078608 + atom 34 type 1 force = -0.00000039 0.00000039 0.00078617 + atom 35 type 1 force = -0.00000031 0.00000000 0.00078608 + atom 36 type 1 force = -0.00000039 -0.00000039 0.00078617 + + Total force = 0.005611 Total SCF correction = 0.000121 + Energy error = 3.4E-05 Ry + Gradient error = 1.7E-03 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1421.4513517572 Ry + energy new = -1421.4513858716 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.839 + new trust radius = 0.0020002662 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4314698847 0 0 1 +Al 0.0000000000 0.9999999976 1.4314665935 0 0 1 +Al 0.0000000000 1.9999999953 1.4314665935 0 0 1 +Al 0.9999999976 0.0000000000 1.4314665935 0 0 1 +Al 0.9999999976 0.9999999976 1.4314660475 0 0 1 +Al 0.9999999976 1.9999999953 1.4314660475 0 0 1 +Al 1.9999999953 0.0000000000 1.4314665935 0 0 1 +Al 1.9999999953 0.9999999976 1.4314660475 0 0 1 +Al 1.9999999953 1.9999999953 1.4314660475 0 0 1 +Al 0.4999999988 0.4999999988 2.1569334452 0 0 1 +Al 0.4999999988 1.4999999965 2.1569324364 0 0 1 +Al 0.4999999988 2.4999999941 2.1569334452 0 0 1 +Al 1.4999999965 0.4999999988 2.1569324364 0 0 1 +Al 1.4999999965 1.4999999965 2.1569343903 0 0 1 +Al 1.4999999965 2.4999999941 2.1569324364 0 0 1 +Al 2.4999999941 0.4999999988 2.1569334452 0 0 1 +Al 2.4999999941 1.4999999965 2.1569324364 0 0 1 +Al 2.4999999941 2.4999999941 2.1569334452 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.615E-05 0.000E+00 + + total cpu time spent up to now is 178.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.85E-09, avg # of iterations = 10.0 + + negative rho (up, down): 3.582E-05 0.000E+00 + + total cpu time spent up to now is 193.8 secs + + total energy = -1421.45142210 Ry + estimated scf accuracy < 0.00001239 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.593E-05 0.000E+00 + + total cpu time spent up to now is 200.6 secs + + total energy = -1421.45142126 Ry + estimated scf accuracy < 0.00000583 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.40E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.617E-05 0.000E+00 + + total cpu time spent up to now is 208.6 secs + + total energy = -1421.45142186 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.615E-05 0.000E+00 + + total cpu time spent up to now is 216.3 secs + + total energy = -1421.45142189 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.91E-11, avg # of iterations = 5.7 + + negative rho (up, down): 3.620E-05 0.000E+00 + + total cpu time spent up to now is 224.6 secs + + total energy = -1421.45142191 Ry + estimated scf accuracy < 8.4E-09 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.79E-12, avg # of iterations = 8.7 + + negative rho (up, down): 3.634E-05 0.000E+00 + + total cpu time spent up to now is 234.6 secs + + total energy = -1421.45142192 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.79E-12, avg # of iterations = 3.3 + + negative rho (up, down): 3.641E-05 0.000E+00 + + total cpu time spent up to now is 242.1 secs + + total energy = -1421.45142192 Ry + estimated scf accuracy < 5.7E-09 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.29E-12, avg # of iterations = 6.0 + + negative rho (up, down): 3.625E-05 0.000E+00 + + total cpu time spent up to now is 250.9 secs + + total energy = -1421.45142192 Ry + estimated scf accuracy < 7.7E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.29E-12, avg # of iterations = 2.7 + + negative rho (up, down): 3.619E-05 0.000E+00 + + total cpu time spent up to now is 257.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4493 -9.1159 -8.9473 -8.9473 -7.9548 -7.9548 -7.6256 -7.6256 + -7.4616 -6.9907 -6.6410 -6.6410 -6.4809 -6.4809 -6.1512 -5.5165 + -5.5165 -5.5102 -5.1786 -5.1786 -4.5432 -4.5432 -4.2164 -4.2138 + -4.0580 -3.5711 -3.5711 -3.0968 -3.0968 -2.7555 -2.7555 -2.2919 + -2.2919 -2.2263 -2.2263 -2.1470 -1.8940 -1.8063 -1.8063 -1.7972 + -1.6666 -1.6666 -1.3185 -0.9680 -0.9680 -0.8712 -0.5835 -0.5835 + -0.5698 -0.4090 -0.3859 -0.3859 -0.3071 -0.3071 -0.1993 -0.1993 + 0.3560 0.4115 0.4115 0.5721 0.5862 0.8688 0.9140 0.9879 + 0.9879 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1978 -9.6963 -8.8664 -8.6985 -8.3688 -8.2023 -7.7078 -7.3787 + -7.2154 -6.8862 -6.7439 -6.7241 -6.3959 -6.2516 -5.9072 -5.4375 + -5.2721 -5.2679 -5.2396 -4.7849 -4.3157 -4.3005 -3.9967 -3.9684 + -3.9652 -3.8171 -3.8106 -3.4799 -3.3370 -3.3369 -3.0566 -2.9125 + -2.8762 -2.5530 -2.5137 -2.0599 -2.0325 -1.9261 -1.9107 -1.6735 + -1.6600 -1.6047 -1.5660 -1.4463 -1.1946 -1.0884 -1.0428 -0.9823 + -0.5527 -0.5295 -0.3510 -0.0904 0.0276 0.1013 0.2437 0.3115 + 0.3471 0.4160 0.4707 0.6447 0.7117 0.8254 1.1083 1.4492 + 1.7031 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9468 -9.4462 -9.4462 -8.9473 -8.6173 -8.1205 -8.1205 -7.6254 + -6.4974 -6.4797 -6.4797 -6.0059 -6.0059 -5.9927 -5.9927 -5.5161 + -5.1957 -5.1957 -4.9981 -4.9981 -4.7138 -4.7138 -4.5184 -4.5184 + -3.7260 -3.7260 -3.7236 -3.2515 -3.2515 -3.2362 -3.2362 -3.1751 + -3.0975 -3.0975 -2.7511 -2.6204 -2.6204 -2.2596 -1.9166 -1.6896 + -1.6896 -1.4260 -1.2204 -1.2204 -1.0323 -0.9604 -0.9604 -0.8861 + -0.4944 -0.3181 -0.3181 -0.0376 0.1196 0.1468 0.1468 0.5066 + 0.5205 0.5859 0.5859 0.9434 0.9434 0.9637 1.3183 1.4024 + 1.4024 + + the Fermi energy is 0.0822 ev + +! total energy = -1421.45142192 Ry + total all-electron energy = -17482.591559 Ry + estimated scf accuracy < 6.2E-11 Ry + smearing contrib. (-TS) = -0.01830899 Ry + internal energy E=F+TS = -1421.43311293 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.16867886 Ry + hartree contribution = 795.71241444 Ry + xc contribution = -91.09794904 Ry + ewald contribution = 661.53397452 Ry + one-center paw contrib. = -1248.41287398 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.619E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00626731 + atom 2 type 1 force = 0.00000000 0.00000001 -0.00626733 + atom 3 type 1 force = 0.00000000 -0.00000001 -0.00626733 + atom 4 type 1 force = 0.00000001 0.00000000 -0.00626733 + atom 5 type 1 force = 0.00000000 0.00000000 -0.00626733 + atom 6 type 1 force = 0.00000000 -0.00000000 -0.00626733 + atom 7 type 1 force = -0.00000001 0.00000000 -0.00626733 + atom 8 type 1 force = -0.00000000 0.00000000 -0.00626733 + atom 9 type 1 force = -0.00000000 -0.00000000 -0.00626733 + atom 10 type 1 force = -0.00000017 -0.00000017 0.00388557 + atom 11 type 1 force = -0.00000003 0.00000000 0.00388529 + atom 12 type 1 force = -0.00000017 0.00000017 0.00388557 + atom 13 type 1 force = 0.00000000 -0.00000003 0.00388529 + atom 14 type 1 force = 0.00000000 0.00000000 0.00388530 + atom 15 type 1 force = 0.00000000 0.00000003 0.00388529 + atom 16 type 1 force = 0.00000017 -0.00000017 0.00388557 + atom 17 type 1 force = 0.00000003 0.00000000 0.00388529 + atom 18 type 1 force = 0.00000017 0.00000017 0.00388557 + atom 19 type 1 force = 0.00000000 0.00000000 0.00155285 + atom 20 type 1 force = 0.00000000 -0.00000012 0.00155422 + atom 21 type 1 force = 0.00000000 0.00000012 0.00155422 + atom 22 type 1 force = -0.00000012 0.00000000 0.00155422 + atom 23 type 1 force = 0.00000004 0.00000004 0.00155452 + atom 24 type 1 force = 0.00000004 -0.00000004 0.00155452 + atom 25 type 1 force = 0.00000012 0.00000000 0.00155422 + atom 26 type 1 force = -0.00000004 0.00000004 0.00155452 + atom 27 type 1 force = -0.00000004 -0.00000004 0.00155452 + atom 28 type 1 force = 0.00000020 0.00000020 0.00082776 + atom 29 type 1 force = 0.00000008 0.00000000 0.00082778 + atom 30 type 1 force = 0.00000020 -0.00000020 0.00082776 + atom 31 type 1 force = 0.00000000 0.00000008 0.00082778 + atom 32 type 1 force = 0.00000000 0.00000000 0.00082726 + atom 33 type 1 force = 0.00000000 -0.00000008 0.00082778 + atom 34 type 1 force = -0.00000020 0.00000020 0.00082776 + atom 35 type 1 force = -0.00000008 0.00000000 0.00082778 + atom 36 type 1 force = -0.00000020 -0.00000020 0.00082776 + + Total force = 0.005283 Total SCF correction = 0.000011 + Energy error = 3.6E-05 Ry + Gradient error = 1.6E-03 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1421.4513858716 Ry + energy new = -1421.4514219177 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0030003993 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4320260810 0 0 1 +Al 0.0000000000 0.9999999976 1.4320227985 0 0 1 +Al 0.0000000000 1.9999999953 1.4320227985 0 0 1 +Al 0.9999999976 0.0000000000 1.4320227985 0 0 1 +Al 0.9999999976 0.9999999976 1.4320220046 0 0 1 +Al 0.9999999976 1.9999999953 1.4320220046 0 0 1 +Al 1.9999999953 0.0000000000 1.4320227985 0 0 1 +Al 1.9999999953 0.9999999976 1.4320220046 0 0 1 +Al 1.9999999953 1.9999999953 1.4320220046 0 0 1 +Al 0.4999999988 0.4999999988 2.1574616553 0 0 1 +Al 0.4999999988 1.4999999965 2.1574609421 0 0 1 +Al 0.4999999988 2.4999999941 2.1574616553 0 0 1 +Al 1.4999999965 0.4999999988 2.1574609421 0 0 1 +Al 1.4999999965 1.4999999965 2.1574620565 0 0 1 +Al 1.4999999965 2.4999999941 2.1574609421 0 0 1 +Al 2.4999999941 0.4999999988 2.1574616553 0 0 1 +Al 2.4999999941 1.4999999965 2.1574609421 0 0 1 +Al 2.4999999941 2.4999999941 2.1574616553 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.614E-05 0.000E+00 + + total cpu time spent up to now is 263.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.68E-09, avg # of iterations = 7.0 + + negative rho (up, down): 3.567E-05 0.000E+00 + + total cpu time spent up to now is 279.5 secs + + total energy = -1421.45148313 Ry + estimated scf accuracy < 0.00001118 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.643E-05 0.000E+00 + + total cpu time spent up to now is 286.2 secs + + total energy = -1421.45148206 Ry + estimated scf accuracy < 0.00000499 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.62E-09, avg # of iterations = 4.7 + + negative rho (up, down): 3.678E-05 0.000E+00 + + total cpu time spent up to now is 294.3 secs + + total energy = -1421.45148288 Ry + estimated scf accuracy < 0.00000075 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.96E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.681E-05 0.000E+00 + + total cpu time spent up to now is 301.4 secs + + total energy = -1421.45148295 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.29E-10, avg # of iterations = 5.3 + + negative rho (up, down): 3.687E-05 0.000E+00 + + total cpu time spent up to now is 309.1 secs + + total energy = -1421.45148294 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 1.0 + + negative rho (up, down): 3.675E-05 0.000E+00 + + total cpu time spent up to now is 315.8 secs + + total energy = -1421.45148297 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.642E-05 0.000E+00 + + total cpu time spent up to now is 324.0 secs + + total energy = -1421.45148299 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-11, avg # of iterations = 6.3 + + negative rho (up, down): 3.641E-05 0.000E+00 + + total cpu time spent up to now is 332.8 secs + + total energy = -1421.45148300 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-11, avg # of iterations = 1.7 + + negative rho (up, down): 3.652E-05 0.000E+00 + + total cpu time spent up to now is 340.1 secs + + total energy = -1421.45148300 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-11, avg # of iterations = 1.3 + + negative rho (up, down): 3.653E-05 0.000E+00 + + total cpu time spent up to now is 347.0 secs + + total energy = -1421.45148300 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.654E-05 0.000E+00 + + total cpu time spent up to now is 354.0 secs + + total energy = -1421.45148299 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-11, avg # of iterations = 4.0 + + negative rho (up, down): 3.644E-05 0.000E+00 + + total cpu time spent up to now is 362.0 secs + + total energy = -1421.45148299 Ry + estimated scf accuracy < 5.1E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.77E-12, avg # of iterations = 1.3 + + negative rho (up, down): 3.623E-05 0.000E+00 + + total cpu time spent up to now is 367.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4467 -9.1160 -8.9448 -8.9448 -7.9522 -7.9522 -7.6257 -7.6257 + -7.4590 -6.9898 -6.6412 -6.6412 -6.4783 -6.4783 -6.1513 -5.5156 + -5.5156 -5.5076 -5.1787 -5.1787 -4.5422 -4.5422 -4.2165 -4.2147 + -4.0571 -3.5685 -3.5685 -3.0959 -3.0959 -2.7563 -2.7563 -2.2920 + -2.2920 -2.2237 -2.2237 -2.1459 -1.8947 -1.8071 -1.8071 -1.7945 + -1.6640 -1.6640 -1.3192 -0.9682 -0.9682 -0.8685 -0.5838 -0.5838 + -0.5700 -0.4064 -0.3865 -0.3865 -0.3076 -0.3076 -0.1984 -0.1984 + 0.3558 0.4108 0.4108 0.5713 0.5886 0.8683 0.9141 0.9904 + 0.9904 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1953 -9.6938 -8.8665 -8.6960 -8.3689 -8.1998 -7.7053 -7.3788 + -7.2129 -6.8863 -6.7429 -6.7215 -6.3960 -6.2506 -5.9074 -5.4373 + -5.2712 -5.2653 -5.2374 -4.7840 -4.3131 -4.2996 -3.9964 -3.9693 + -3.9654 -3.8161 -3.8084 -3.4807 -3.3360 -3.3343 -3.0562 -2.9104 + -2.8736 -2.5531 -2.5145 -2.0601 -2.0332 -1.9250 -1.9097 -1.6736 + -1.6607 -1.6049 -1.5667 -1.4438 -1.1953 -1.0891 -1.0402 -0.9813 + -0.5536 -0.5284 -0.3514 -0.0910 0.0285 0.1010 0.2462 0.3109 + 0.3484 0.4186 0.4716 0.6440 0.7108 0.8246 1.1075 1.4506 + 1.7042 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9443 -9.4436 -9.4436 -8.9447 -8.6174 -8.1206 -8.1206 -7.6255 + -6.4965 -6.4771 -6.4771 -6.0050 -6.0050 -5.9902 -5.9902 -5.5151 + -5.1954 -5.1954 -4.9959 -4.9959 -4.7135 -4.7135 -4.5163 -4.5163 + -3.7261 -3.7261 -3.7244 -3.2516 -3.2516 -3.2370 -3.2370 -3.1725 + -3.0965 -3.0965 -2.7519 -2.6194 -2.6194 -2.2569 -1.9167 -1.6886 + -1.6886 -1.4267 -1.2193 -1.2193 -1.0325 -0.9611 -0.9611 -0.8836 + -0.4951 -0.3190 -0.3190 -0.0351 0.1209 0.1459 0.1459 0.5065 + 0.5232 0.5886 0.5886 0.9425 0.9425 0.9650 1.3182 1.4015 + 1.4015 + + the Fermi energy is 0.0825 ev + +! total energy = -1421.45148299 Ry + total all-electron energy = -17482.591620 Ry + estimated scf accuracy < 2.8E-10 Ry + smearing contrib. (-TS) = -0.01814280 Ry + internal energy E=F+TS = -1421.43334019 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1538.66869332 Ry + hartree contribution = 795.46330881 Ry + xc contribution = -91.09455439 Ry + ewald contribution = 661.27896157 Ry + one-center paw contrib. = -1248.41236286 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 3.623E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00625156 + atom 2 type 1 force = 0.00000000 -0.00000001 -0.00625160 + atom 3 type 1 force = 0.00000000 0.00000001 -0.00625160 + atom 4 type 1 force = -0.00000001 0.00000000 -0.00625160 + atom 5 type 1 force = 0.00000000 0.00000000 -0.00625162 + atom 6 type 1 force = 0.00000000 -0.00000000 -0.00625162 + atom 7 type 1 force = 0.00000001 0.00000000 -0.00625160 + atom 8 type 1 force = -0.00000000 0.00000000 -0.00625162 + atom 9 type 1 force = -0.00000000 -0.00000000 -0.00625162 + atom 10 type 1 force = -0.00000018 -0.00000018 0.00402994 + atom 11 type 1 force = -0.00000008 0.00000000 0.00402972 + atom 12 type 1 force = -0.00000018 0.00000018 0.00402994 + atom 13 type 1 force = 0.00000000 -0.00000008 0.00402972 + atom 14 type 1 force = 0.00000000 0.00000000 0.00402965 + atom 15 type 1 force = 0.00000000 0.00000008 0.00402972 + atom 16 type 1 force = 0.00000018 -0.00000018 0.00402994 + atom 17 type 1 force = 0.00000008 0.00000000 0.00402972 + atom 18 type 1 force = 0.00000018 0.00000018 0.00402994 + atom 19 type 1 force = 0.00000000 0.00000000 0.00140127 + atom 20 type 1 force = 0.00000000 -0.00000006 0.00140260 + atom 21 type 1 force = 0.00000000 0.00000006 0.00140260 + atom 22 type 1 force = -0.00000006 0.00000000 0.00140260 + atom 23 type 1 force = 0.00000001 0.00000001 0.00140298 + atom 24 type 1 force = 0.00000001 -0.00000001 0.00140298 + atom 25 type 1 force = 0.00000006 0.00000000 0.00140260 + atom 26 type 1 force = -0.00000001 0.00000001 0.00140298 + atom 27 type 1 force = -0.00000001 -0.00000001 0.00140298 + atom 28 type 1 force = 0.00000021 0.00000021 0.00081921 + atom 29 type 1 force = 0.00000009 0.00000000 0.00081920 + atom 30 type 1 force = 0.00000021 -0.00000021 0.00081921 + atom 31 type 1 force = 0.00000000 0.00000009 0.00081920 + atom 32 type 1 force = 0.00000000 0.00000000 0.00081888 + atom 33 type 1 force = 0.00000000 -0.00000009 0.00081920 + atom 34 type 1 force = -0.00000021 0.00000021 0.00081921 + atom 35 type 1 force = -0.00000009 0.00000000 0.00081920 + atom 36 type 1 force = -0.00000021 -0.00000021 0.00081921 + + Total force = 0.004873 Total SCF correction = 0.000024 + Energy error = 6.1E-05 Ry + Gradient error = 1.4E-03 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1421.4514219177 Ry + energy new = -1421.4514829948 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0045005990 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4326633978 0 0 1 +Al 0.0000000000 0.9999999976 1.4326597606 0 0 1 +Al 0.0000000000 1.9999999953 1.4326597606 0 0 1 +Al 0.9999999976 0.0000000000 1.4326597606 0 0 1 +Al 0.9999999976 0.9999999976 1.4326584096 0 0 1 +Al 0.9999999976 1.9999999953 1.4326584096 0 0 1 +Al 1.9999999953 0.0000000000 1.4326597606 0 0 1 +Al 1.9999999953 0.9999999976 1.4326584096 0 0 1 +Al 1.9999999953 1.9999999953 1.4326584096 0 0 1 +Al 0.4999999988 0.4999999988 2.1582953913 0 0 1 +Al 0.4999999988 1.4999999965 2.1582952497 0 0 1 +Al 0.4999999988 2.4999999941 2.1582953913 0 0 1 +Al 1.4999999965 0.4999999988 2.1582952497 0 0 1 +Al 1.4999999965 1.4999999965 2.1582949022 0 0 1 +Al 1.4999999965 2.4999999941 2.1582952497 0 0 1 +Al 2.4999999941 0.4999999988 2.1582953913 0 0 1 +Al 2.4999999941 1.4999999965 2.1582952497 0 0 1 +Al 2.4999999941 2.4999999941 2.1582953913 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.615E-05 0.000E+00 + + total cpu time spent up to now is 374.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 6.56E-09, avg # of iterations = 6.7 + + negative rho (up, down): 3.540E-05 0.000E+00 + + total cpu time spent up to now is 389.9 secs + + total energy = -1421.45155655 Ry + estimated scf accuracy < 0.00001656 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.53E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.640E-05 0.000E+00 + + total cpu time spent up to now is 396.9 secs + + total energy = -1421.45155477 Ry + estimated scf accuracy < 0.00000768 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.12E-09, avg # of iterations = 4.3 + + negative rho (up, down): 3.723E-05 0.000E+00 + + total cpu time spent up to now is 405.0 secs + + total energy = -1421.45155609 Ry + estimated scf accuracy < 0.00000139 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.705E-05 0.000E+00 + + total cpu time spent up to now is 412.0 secs + + total energy = -1421.45155618 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.50E-10, avg # of iterations = 4.7 + + negative rho (up, down): 3.551E-05 0.000E+00 + + total cpu time spent up to now is 419.5 secs + + total energy = -1421.45155619 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.75E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.466E-05 0.000E+00 + + total cpu time spent up to now is 426.7 secs + + total energy = -1421.45155622 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.00E-11, avg # of iterations = 5.0 + + negative rho (up, down): 3.664E-05 0.000E+00 + + total cpu time spent up to now is 435.3 secs + + total energy = -1421.45155625 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.00E-11, avg # of iterations = 1.3 + + negative rho (up, down): 3.709E-05 0.000E+00 + + total cpu time spent up to now is 442.5 secs + + total energy = -1421.45155624 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.00E-11, avg # of iterations = 1.3 + + negative rho (up, down): 3.661E-05 0.000E+00 + + total cpu time spent up to now is 449.7 secs + + total energy = -1421.45155622 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.75E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.654E-05 0.000E+00 + + total cpu time spent up to now is 456.9 secs + + total energy = -1421.45155623 Ry + estimated scf accuracy < 9.0E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.37E-12, avg # of iterations = 5.7 + + negative rho (up, down): 3.654E-05 0.000E+00 + + total cpu time spent up to now is 465.7 secs + + total energy = -1421.45155623 Ry + estimated scf accuracy < 3.1E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.90E-12, avg # of iterations = 3.0 + + negative rho (up, down): 3.650E-05 0.000E+00 + + total cpu time spent up to now is 472.7 secs + + total energy = -1421.45155623 Ry + estimated scf accuracy < 1.3E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-12, avg # of iterations = 4.0 + + negative rho (up, down): 3.627E-05 0.000E+00 + + total cpu time spent up to now is 478.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4432 -9.1153 -8.9413 -8.9413 -7.9487 -7.9487 -7.6251 -7.6251 + -7.4555 -6.9888 -6.6405 -6.6405 -6.4748 -6.4748 -6.1506 -5.5145 + -5.5145 -5.5041 -5.1780 -5.1780 -4.5411 -4.5411 -4.2159 -4.2158 + -4.0559 -3.5649 -3.5649 -3.0947 -3.0947 -2.7574 -2.7574 -2.2913 + -2.2913 -2.2201 -2.2201 -2.1448 -1.8959 -1.8082 -1.8082 -1.7908 + -1.6605 -1.6605 -1.3203 -0.9674 -0.9674 -0.8648 -0.5841 -0.5841 + -0.5693 -0.4028 -0.3875 -0.3875 -0.3077 -0.3077 -0.1974 -0.1974 + 0.3565 0.4097 0.4097 0.5700 0.5919 0.8674 0.9149 0.9938 + 0.9938 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1918 -9.6902 -8.8658 -8.6924 -8.3682 -8.1962 -7.7017 -7.3781 + -7.2093 -6.8856 -6.7419 -6.7180 -6.3953 -6.2496 -5.9066 -5.4362 + -5.2701 -5.2617 -5.2343 -4.7829 -4.3095 -4.2985 -3.9951 -3.9705 + -3.9647 -3.8150 -3.8053 -3.4820 -3.3348 -3.3307 -3.0548 -2.9074 + -2.8700 -2.5524 -2.5156 -2.0593 -2.0343 -1.9238 -1.9085 -1.6729 + -1.6618 -1.6041 -1.5678 -1.4402 -1.1964 -1.0902 -1.0366 -0.9801 + -0.5549 -0.5272 -0.3516 -0.0911 0.0295 0.1010 0.2495 0.3106 + 0.3500 0.4222 0.4727 0.6429 0.7096 0.8235 1.1065 1.4529 + 1.7059 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9408 -9.4401 -9.4401 -8.9412 -8.6168 -8.1200 -8.1200 -7.6248 + -6.4954 -6.4735 -6.4735 -6.0039 -6.0039 -5.9866 -5.9866 -5.5140 + -5.1942 -5.1942 -4.9928 -4.9928 -4.7123 -4.7123 -4.5132 -4.5132 + -3.7256 -3.7254 -3.7254 -3.2509 -3.2509 -3.2382 -3.2382 -3.1688 + -3.0953 -3.0953 -2.7531 -2.6182 -2.6182 -2.2533 -1.9159 -1.6874 + -1.6874 -1.4278 -1.2181 -1.2181 -1.0317 -0.9622 -0.9622 -0.8801 + -0.4961 -0.3203 -0.3203 -0.0316 0.1225 0.1446 0.1446 0.5071 + 0.5269 0.5922 0.5922 0.9412 0.9412 0.9666 1.3190 1.4003 + 1.4003 + + the Fermi energy is 0.0831 ev + +! total energy = -1421.45155623 Ry + total all-electron energy = -17482.591693 Ry + estimated scf accuracy < 5.2E-10 Ry + smearing contrib. (-TS) = -0.01792669 Ry + internal energy E=F+TS = -1421.43362954 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1537.93791033 Ry + hartree contribution = 795.09937363 Ry + xc contribution = -91.08924055 Ry + ewald contribution = 660.90572626 Ry + one-center paw contrib. = -1248.41157855 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 3.627E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00623461 + atom 2 type 1 force = 0.00000000 0.00000000 -0.00623463 + atom 3 type 1 force = 0.00000000 -0.00000000 -0.00623463 + atom 4 type 1 force = 0.00000000 0.00000000 -0.00623463 + atom 5 type 1 force = 0.00000000 0.00000000 -0.00623465 + atom 6 type 1 force = 0.00000000 -0.00000000 -0.00623465 + atom 7 type 1 force = -0.00000000 0.00000000 -0.00623463 + atom 8 type 1 force = -0.00000000 0.00000000 -0.00623465 + atom 9 type 1 force = -0.00000000 -0.00000000 -0.00623465 + atom 10 type 1 force = -0.00000022 -0.00000022 0.00420277 + atom 11 type 1 force = -0.00000015 0.00000000 0.00420245 + atom 12 type 1 force = -0.00000022 0.00000022 0.00420277 + atom 13 type 1 force = 0.00000000 -0.00000015 0.00420245 + atom 14 type 1 force = 0.00000000 0.00000000 0.00420226 + atom 15 type 1 force = 0.00000000 0.00000015 0.00420245 + atom 16 type 1 force = 0.00000022 -0.00000022 0.00420277 + atom 17 type 1 force = 0.00000015 0.00000000 0.00420245 + atom 18 type 1 force = 0.00000022 0.00000022 0.00420277 + atom 19 type 1 force = 0.00000000 0.00000000 0.00128273 + atom 20 type 1 force = 0.00000000 -0.00000004 0.00128432 + atom 21 type 1 force = 0.00000000 0.00000004 0.00128432 + atom 22 type 1 force = -0.00000004 0.00000000 0.00128432 + atom 23 type 1 force = -0.00000006 -0.00000006 0.00128492 + atom 24 type 1 force = -0.00000006 0.00000006 0.00128492 + atom 25 type 1 force = 0.00000004 0.00000000 0.00128432 + atom 26 type 1 force = 0.00000006 -0.00000006 0.00128492 + atom 27 type 1 force = 0.00000006 0.00000006 0.00128492 + atom 28 type 1 force = 0.00000024 0.00000024 0.00074779 + atom 29 type 1 force = 0.00000014 0.00000000 0.00074755 + atom 30 type 1 force = 0.00000024 -0.00000024 0.00074779 + atom 31 type 1 force = 0.00000000 0.00000014 0.00074755 + atom 32 type 1 force = 0.00000000 0.00000000 0.00074750 + atom 33 type 1 force = 0.00000000 -0.00000014 0.00074755 + atom 34 type 1 force = -0.00000024 0.00000024 0.00074779 + atom 35 type 1 force = -0.00000014 0.00000000 0.00074755 + atom 36 type 1 force = -0.00000024 -0.00000024 0.00074779 + + Total force = 0.004459 Total SCF correction = 0.000032 + Energy error = 7.3E-05 Ry + Gradient error = 1.3E-03 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1421.4514829948 Ry + energy new = -1421.4515562291 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0067508984 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999952 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999952 0.0000000000 0 0 0 +Al 1.9999999952 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999952 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999952 1.9999999952 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999964 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999964 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999964 1.4999999964 0.7071067673 0 0 0 +Al 1.4999999964 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999964 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4336272348 0 0 1 +Al 0.0000000000 0.9999999976 1.4336231906 0 0 1 +Al 0.0000000000 1.9999999952 1.4336231906 0 0 1 +Al 0.9999999976 0.0000000000 1.4336231906 0 0 1 +Al 0.9999999976 0.9999999976 1.4336210867 0 0 1 +Al 0.9999999976 1.9999999952 1.4336210867 0 0 1 +Al 1.9999999952 0.0000000000 1.4336231906 0 0 1 +Al 1.9999999952 0.9999999976 1.4336210867 0 0 1 +Al 1.9999999952 1.9999999952 1.4336210867 0 0 1 +Al 0.4999999988 0.4999999988 2.1595460694 0 0 1 +Al 0.4999999988 1.4999999964 2.1595467110 0 0 1 +Al 0.4999999988 2.4999999940 2.1595460694 0 0 1 +Al 1.4999999964 0.4999999988 2.1595467110 0 0 1 +Al 1.4999999964 1.4999999964 2.1595442505 0 0 1 +Al 1.4999999964 2.4999999940 2.1595467110 0 0 1 +Al 2.4999999940 0.4999999988 2.1595460694 0 0 1 +Al 2.4999999940 1.4999999964 2.1595467110 0 0 1 +Al 2.4999999940 2.4999999940 2.1595460694 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.615E-05 0.000E+00 + + total cpu time spent up to now is 485.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.16E-08, avg # of iterations = 7.3 + + negative rho (up, down): 3.507E-05 0.000E+00 + + total cpu time spent up to now is 501.6 secs + + total energy = -1421.45165497 Ry + estimated scf accuracy < 0.00003852 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.57E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.723E-05 0.000E+00 + + total cpu time spent up to now is 508.6 secs + + total energy = -1421.45165144 Ry + estimated scf accuracy < 0.00001679 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-08, avg # of iterations = 4.7 + + negative rho (up, down): 3.785E-05 0.000E+00 + + total cpu time spent up to now is 516.6 secs + + total energy = -1421.45165423 Ry + estimated scf accuracy < 0.00000166 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.53E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.775E-05 0.000E+00 + + total cpu time spent up to now is 524.4 secs + + total energy = -1421.45165439 Ry + estimated scf accuracy < 0.00000073 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.72E-10, avg # of iterations = 1.7 + + negative rho (up, down): 3.561E-05 0.000E+00 + + total cpu time spent up to now is 531.4 secs + + total energy = -1421.45165429 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.24E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.586E-05 0.000E+00 + + total cpu time spent up to now is 539.4 secs + + total energy = -1421.45165440 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-11, avg # of iterations = 10.7 + + negative rho (up, down): 3.617E-05 0.000E+00 + + total cpu time spent up to now is 549.3 secs + + total energy = -1421.45165441 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-11, avg # of iterations = 1.7 + + negative rho (up, down): 3.675E-05 0.000E+00 + + total cpu time spent up to now is 556.3 secs + + total energy = -1421.45165440 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-11, avg # of iterations = 4.0 + + negative rho (up, down): 3.664E-05 0.000E+00 + + total cpu time spent up to now is 564.2 secs + + total energy = -1421.45165440 Ry + estimated scf accuracy < 2.8E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.62E-12, avg # of iterations = 5.0 + + negative rho (up, down): 3.633E-05 0.000E+00 + + total cpu time spent up to now is 571.2 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4379 -9.1143 -8.9360 -8.9360 -7.9434 -7.9434 -7.6241 -7.6241 + -7.4501 -6.9872 -6.6394 -6.6394 -6.4694 -6.4694 -6.1496 -5.5129 + -5.5129 -5.4987 -5.1769 -5.1769 -4.5394 -4.5394 -4.2178 -4.2147 + -4.0543 -3.5595 -3.5595 -3.0930 -3.0930 -2.7592 -2.7591 -2.2902 + -2.2902 -2.2146 -2.2146 -2.1430 -1.8976 -1.8099 -1.8099 -1.7853 + -1.6552 -1.6552 -1.3219 -0.9664 -0.9664 -0.8592 -0.5846 -0.5846 + -0.5682 -0.3974 -0.3890 -0.3890 -0.3078 -0.3078 -0.1959 -0.1959 + 0.3576 0.4080 0.4080 0.5681 0.5970 0.8661 0.9161 0.9990 + 0.9990 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1865 -9.6849 -8.8649 -8.6871 -8.3672 -8.1909 -7.6964 -7.3771 + -7.2040 -6.8846 -6.7403 -6.7126 -6.3943 -6.2479 -5.9056 -5.4345 + -5.2685 -5.2564 -5.2295 -4.7812 -4.3041 -4.2968 -3.9934 -3.9724 + -3.9637 -3.8133 -3.8007 -3.4838 -3.3331 -3.3252 -3.0528 -2.9029 + -2.8645 -2.5513 -2.5173 -2.0583 -2.0360 -1.9220 -1.9067 -1.6718 + -1.6635 -1.6031 -1.5695 -1.4349 -1.1980 -1.0919 -1.0313 -0.9782 + -0.5569 -0.5253 -0.3520 -0.0913 0.0310 0.1009 0.2546 0.3101 + 0.3525 0.4277 0.4743 0.6413 0.7077 0.8217 1.1049 1.4563 + 1.7085 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9355 -9.4348 -9.4348 -8.9359 -8.6158 -8.1190 -8.1190 -7.6238 + -6.4938 -6.4682 -6.4682 -6.0023 -6.0023 -5.9813 -5.9813 -5.5124 + -5.1926 -5.1926 -4.9881 -4.9881 -4.7106 -4.7106 -4.5085 -4.5085 + -3.7275 -3.7244 -3.7244 -3.2499 -3.2499 -3.2400 -3.2400 -3.1634 + -3.0936 -3.0936 -2.7549 -2.6164 -2.6164 -2.2477 -1.9147 -1.6855 + -1.6855 -1.4295 -1.2163 -1.2163 -1.0307 -0.9639 -0.9639 -0.8748 + -0.4978 -0.3223 -0.3223 -0.0263 0.1249 0.1426 0.1426 0.5079 + 0.5325 0.5977 0.5977 0.9393 0.9393 0.9689 1.3201 1.3984 + 1.3984 + + the Fermi energy is 0.0838 ev + +! total energy = -1421.45165440 Ry + total all-electron energy = -17482.591791 Ry + estimated scf accuracy < 4.7E-10 Ry + smearing contrib. (-TS) = -0.01760118 Ry + internal energy E=F+TS = -1421.43405322 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1536.83879897 Ry + hartree contribution = 794.55137076 Ry + xc contribution = -91.08127339 Ry + ewald contribution = 660.34505507 Ry + one-center paw contrib. = -1248.41040670 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.633E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00620942 + atom 2 type 1 force = 0.00000000 -0.00000000 -0.00620947 + atom 3 type 1 force = 0.00000000 0.00000000 -0.00620947 + atom 4 type 1 force = -0.00000000 0.00000000 -0.00620947 + atom 5 type 1 force = -0.00000001 -0.00000001 -0.00620947 + atom 6 type 1 force = -0.00000001 0.00000001 -0.00620947 + atom 7 type 1 force = 0.00000000 0.00000000 -0.00620947 + atom 8 type 1 force = 0.00000001 -0.00000001 -0.00620947 + atom 9 type 1 force = 0.00000001 0.00000001 -0.00620947 + atom 10 type 1 force = -0.00000028 -0.00000028 0.00446035 + atom 11 type 1 force = -0.00000017 0.00000000 0.00445999 + atom 12 type 1 force = -0.00000028 0.00000028 0.00446035 + atom 13 type 1 force = 0.00000000 -0.00000017 0.00445999 + atom 14 type 1 force = 0.00000000 0.00000000 0.00445973 + atom 15 type 1 force = 0.00000000 0.00000017 0.00445999 + atom 16 type 1 force = 0.00000028 -0.00000028 0.00446035 + atom 17 type 1 force = 0.00000017 0.00000000 0.00445999 + atom 18 type 1 force = 0.00000028 0.00000028 0.00446035 + atom 19 type 1 force = 0.00000000 0.00000000 0.00110441 + atom 20 type 1 force = 0.00000000 0.00000003 0.00110633 + atom 21 type 1 force = 0.00000000 -0.00000003 0.00110633 + atom 22 type 1 force = 0.00000003 0.00000000 0.00110633 + atom 23 type 1 force = -0.00000011 -0.00000011 0.00110715 + atom 24 type 1 force = -0.00000011 0.00000011 0.00110715 + atom 25 type 1 force = -0.00000003 0.00000000 0.00110633 + atom 26 type 1 force = 0.00000011 -0.00000011 0.00110715 + atom 27 type 1 force = 0.00000011 0.00000011 0.00110715 + atom 28 type 1 force = 0.00000032 0.00000032 0.00064310 + atom 29 type 1 force = 0.00000015 0.00000000 0.00064259 + atom 30 type 1 force = 0.00000032 -0.00000032 0.00064310 + atom 31 type 1 force = 0.00000000 0.00000015 0.00064259 + atom 32 type 1 force = 0.00000000 0.00000000 0.00064298 + atom 33 type 1 force = 0.00000000 -0.00000015 0.00064259 + atom 34 type 1 force = -0.00000032 0.00000032 0.00064310 + atom 35 type 1 force = -0.00000015 0.00000000 0.00064259 + atom 36 type 1 force = -0.00000032 -0.00000032 0.00064310 + + Total force = 0.003839 Total SCF correction = 0.000032 + Energy error = 9.8E-05 Ry + Gradient error = 1.1E-03 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1421.4515562291 Ry + energy new = -1421.4516544039 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0101263477 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999978 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999957 0.0000000000 0 0 0 +Al 0.9999999978 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999978 0.9999999978 0.0000000000 0 0 0 +Al 0.9999999978 1.9999999957 0.0000000000 0 0 0 +Al 1.9999999957 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999957 0.9999999978 0.0000000000 0 0 0 +Al 1.9999999957 1.9999999957 0.0000000000 0 0 0 +Al 0.4999999989 0.4999999989 0.7071067674 0 0 0 +Al 0.4999999989 1.4999999968 0.7071067674 0 0 0 +Al 0.4999999989 2.4999999946 0.7071067674 0 0 0 +Al 1.4999999968 0.4999999989 0.7071067674 0 0 0 +Al 1.4999999968 1.4999999968 0.7071067674 0 0 0 +Al 1.4999999968 2.4999999946 0.7071067674 0 0 0 +Al 2.4999999946 0.4999999989 0.7071067674 0 0 0 +Al 2.4999999946 1.4999999968 0.7071067674 0 0 0 +Al 2.4999999946 2.4999999946 0.7071067674 0 0 0 +Al 0.0000000000 0.0000000000 1.4350718212 0 0 1 +Al 0.0000000000 0.9999999978 1.4350673061 0 0 1 +Al 0.0000000000 1.9999999957 1.4350673061 0 0 1 +Al 0.9999999978 0.0000000000 1.4350673061 0 0 1 +Al 0.9999999978 0.9999999978 1.4350641479 0 0 1 +Al 0.9999999978 1.9999999957 1.4350641479 0 0 1 +Al 1.9999999957 0.0000000000 1.4350673061 0 0 1 +Al 1.9999999957 0.9999999978 1.4350641479 0 0 1 +Al 1.9999999957 1.9999999957 1.4350641479 0 0 1 +Al 0.4999999989 0.4999999989 2.1614221643 0 0 1 +Al 0.4999999989 1.4999999968 2.1614239031 0 0 1 +Al 0.4999999989 2.4999999946 2.1614221643 0 0 1 +Al 1.4999999968 0.4999999989 2.1614239031 0 0 1 +Al 1.4999999968 1.4999999968 2.1614183849 0 0 1 +Al 1.4999999968 2.4999999946 2.1614239031 0 0 1 +Al 2.4999999946 0.4999999989 2.1614221643 0 0 1 +Al 2.4999999946 1.4999999968 2.1614239031 0 0 1 +Al 2.4999999946 2.4999999946 2.1614221643 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.616E-05 0.000E+00 + + total cpu time spent up to now is 577.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.3 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.60E-08, avg # of iterations = 8.7 + + negative rho (up, down): 3.702E-05 0.000E+00 + + total cpu time spent up to now is 594.5 secs + + total energy = -1421.45177383 Ry + estimated scf accuracy < 0.00007776 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.20E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.092E-05 0.000E+00 + + total cpu time spent up to now is 601.3 secs + + total energy = -1421.45176893 Ry + estimated scf accuracy < 0.00002705 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.50E-08, avg # of iterations = 4.3 + + negative rho (up, down): 4.028E-05 0.000E+00 + + total cpu time spent up to now is 609.3 secs + + total energy = -1421.45177370 Ry + estimated scf accuracy < 0.00000312 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.89E-09, avg # of iterations = 4.7 + + negative rho (up, down): 3.913E-05 0.000E+00 + + total cpu time spent up to now is 617.2 secs + + total energy = -1421.45177377 Ry + estimated scf accuracy < 0.00000207 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.516E-05 0.000E+00 + + total cpu time spent up to now is 624.4 secs + + total energy = -1421.45177371 Ry + estimated scf accuracy < 0.00000075 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.96E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.552E-05 0.000E+00 + + total cpu time spent up to now is 632.7 secs + + total energy = -1421.45177385 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.27E-11, avg # of iterations = 6.7 + + negative rho (up, down): 3.623E-05 0.000E+00 + + total cpu time spent up to now is 641.3 secs + + total energy = -1421.45177386 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.27E-11, avg # of iterations = 1.3 + + negative rho (up, down): 3.696E-05 0.000E+00 + + total cpu time spent up to now is 648.3 secs + + total energy = -1421.45177385 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.08E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.703E-05 0.000E+00 + + total cpu time spent up to now is 655.5 secs + + total energy = -1421.45177385 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.63E-12, avg # of iterations = 5.0 + + negative rho (up, down): 3.639E-05 0.000E+00 + + total cpu time spent up to now is 662.7 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4300 -9.1129 -8.9280 -8.9280 -7.9354 -7.9354 -7.6225 -7.6225 + -7.4422 -6.9848 -6.6379 -6.6379 -6.4615 -6.4614 -6.1480 -5.5104 + -5.5104 -5.4906 -5.1753 -5.1753 -4.5369 -4.5369 -4.2206 -4.2131 + -4.0517 -3.5514 -3.5514 -3.0903 -3.0903 -2.7617 -2.7617 -2.2886 + -2.2886 -2.2064 -2.2064 -2.1402 -1.9001 -1.8124 -1.8124 -1.7770 + -1.6472 -1.6472 -1.3243 -0.9648 -0.9648 -0.8509 -0.5854 -0.5854 + -0.5666 -0.3912 -0.3912 -0.3892 -0.3080 -0.3080 -0.1936 -0.1936 + 0.3592 0.4056 0.4056 0.5653 0.6046 0.8642 0.9178 1.0068 + 1.0068 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1785 -9.6770 -8.8634 -8.6792 -8.3657 -8.1830 -7.6885 -7.3756 + -7.1960 -6.8831 -6.7379 -6.7046 -6.3927 -6.2455 -5.9040 -5.4321 + -5.2660 -5.2483 -5.2224 -4.7787 -4.2960 -4.2943 -3.9907 -3.9752 + -3.9622 -3.8108 -3.7936 -3.4866 -3.3304 -3.3171 -3.0500 -2.8960 + -2.8564 -2.5497 -2.5199 -2.0567 -2.0385 -1.9192 -1.9040 -1.6702 + -1.6661 -1.6015 -1.5720 -1.4269 -1.2005 -1.0943 -1.0232 -0.9754 + -0.5599 -0.5224 -0.3527 -0.0915 0.0334 0.1008 0.2622 0.3094 + 0.3562 0.4358 0.4768 0.6389 0.7049 0.8191 1.1026 1.4614 + 1.7121 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9275 -9.4269 -9.4269 -8.9279 -8.6143 -8.1175 -8.1175 -7.6223 + -6.4914 -6.4602 -6.4602 -5.9998 -5.9998 -5.9732 -5.9732 -5.5099 + -5.1901 -5.1901 -4.9809 -4.9809 -4.7081 -4.7081 -4.5014 -4.5014 + -3.7303 -3.7229 -3.7229 -3.2483 -3.2483 -3.2428 -3.2428 -3.1552 + -3.0909 -3.0909 -2.7576 -2.6138 -2.6138 -2.2395 -1.9129 -1.6828 + -1.6828 -1.4320 -1.2135 -1.2135 -1.0290 -0.9663 -0.9663 -0.8670 + -0.5002 -0.3252 -0.3252 -0.0184 0.1285 0.1397 0.1397 0.5091 + 0.5408 0.6059 0.6059 0.9365 0.9365 0.9723 1.3218 1.3956 + 1.3956 + + the Fermi energy is 0.0850 ev + +! total energy = -1421.45177386 Ry + total all-electron energy = -17482.591911 Ry + estimated scf accuracy < 3.3E-10 Ry + smearing contrib. (-TS) = -0.01711610 Ry + internal energy E=F+TS = -1421.43465775 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1535.19305250 Ry + hartree contribution = 793.73189780 Ry + xc contribution = -91.06937307 Ry + ewald contribution = 659.50453195 Ry + one-center paw contrib. = -1248.40866193 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 3.639E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00616950 + atom 2 type 1 force = 0.00000000 -0.00000002 -0.00616950 + atom 3 type 1 force = 0.00000000 0.00000002 -0.00616950 + atom 4 type 1 force = -0.00000002 0.00000000 -0.00616950 + atom 5 type 1 force = 0.00000001 0.00000001 -0.00616950 + atom 6 type 1 force = 0.00000001 -0.00000001 -0.00616950 + atom 7 type 1 force = 0.00000002 0.00000000 -0.00616950 + atom 8 type 1 force = -0.00000001 0.00000001 -0.00616950 + atom 9 type 1 force = -0.00000001 -0.00000001 -0.00616950 + atom 10 type 1 force = -0.00000033 -0.00000033 0.00484581 + atom 11 type 1 force = -0.00000027 0.00000000 0.00484544 + atom 12 type 1 force = -0.00000033 0.00000033 0.00484581 + atom 13 type 1 force = 0.00000000 -0.00000027 0.00484544 + atom 14 type 1 force = 0.00000000 0.00000000 0.00484491 + atom 15 type 1 force = 0.00000000 0.00000027 0.00484544 + atom 16 type 1 force = 0.00000033 -0.00000033 0.00484581 + atom 17 type 1 force = 0.00000027 0.00000000 0.00484544 + atom 18 type 1 force = 0.00000033 0.00000033 0.00484581 + atom 19 type 1 force = 0.00000000 0.00000000 0.00083819 + atom 20 type 1 force = 0.00000000 0.00000020 0.00084038 + atom 21 type 1 force = 0.00000000 -0.00000020 0.00084038 + atom 22 type 1 force = 0.00000020 0.00000000 0.00084038 + atom 23 type 1 force = -0.00000022 -0.00000022 0.00084157 + atom 24 type 1 force = -0.00000022 0.00000022 0.00084157 + atom 25 type 1 force = -0.00000020 0.00000000 0.00084038 + atom 26 type 1 force = 0.00000022 -0.00000022 0.00084157 + atom 27 type 1 force = 0.00000022 0.00000022 0.00084157 + atom 28 type 1 force = 0.00000042 0.00000042 0.00048368 + atom 29 type 1 force = 0.00000030 0.00000000 0.00048274 + atom 30 type 1 force = 0.00000042 -0.00000042 0.00048368 + atom 31 type 1 force = 0.00000000 0.00000030 0.00048274 + atom 32 type 1 force = 0.00000000 0.00000000 0.00048394 + atom 33 type 1 force = 0.00000000 -0.00000030 0.00048274 + atom 34 type 1 force = -0.00000042 0.00000042 0.00048368 + atom 35 type 1 force = -0.00000030 0.00000000 0.00048274 + atom 36 type 1 force = -0.00000042 -0.00000042 0.00048368 + + Total force = 0.002909 Total SCF correction = 0.000019 + Energy error = 1.2E-04 Ry + Gradient error = 8.4E-04 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1421.4516544039 Ry + energy new = -1421.4517738560 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0151895215 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999939 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999939 0.0000000000 0 0 0 +Al 1.9999999939 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999939 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999939 1.9999999939 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999923 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999923 0.7071067668 0 0 0 +Al 2.4999999923 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999923 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999923 2.4999999923 0.7071067668 0 0 0 +Al 0.0000000000 0.0000000000 1.4372438276 0 0 1 +Al 0.0000000000 0.9999999969 1.4372387839 0 0 1 +Al 0.0000000000 1.9999999939 1.4372387839 0 0 1 +Al 0.9999999969 0.0000000000 1.4372387839 0 0 1 +Al 0.9999999969 0.9999999969 1.4372341730 0 0 1 +Al 0.9999999969 1.9999999939 1.4372341730 0 0 1 +Al 1.9999999939 0.0000000000 1.4372387839 0 0 1 +Al 1.9999999939 0.9999999969 1.4372341730 0 0 1 +Al 1.9999999939 1.9999999939 1.4372341730 0 0 1 +Al 0.4999999984 0.4999999984 2.1642364300 0 0 1 +Al 0.4999999984 1.4999999954 2.1642396912 0 0 1 +Al 0.4999999984 2.4999999923 2.1642364300 0 0 1 +Al 1.4999999954 0.4999999984 2.1642396912 0 0 1 +Al 1.4999999954 1.4999999954 2.1642297838 0 0 1 +Al 1.4999999954 2.4999999923 2.1642396912 0 0 1 +Al 2.4999999923 0.4999999984 2.1642364300 0 0 1 +Al 2.4999999923 1.4999999954 2.1642396912 0 0 1 +Al 2.4999999923 2.4999999923 2.1642364300 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.626E-05 0.000E+00 + + total cpu time spent up to now is 669.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.07E-08, avg # of iterations = 8.3 + + negative rho (up, down): 3.780E-05 0.000E+00 + + total cpu time spent up to now is 686.3 secs + + total energy = -1421.45189147 Ry + estimated scf accuracy < 0.00018058 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.340E-05 0.000E+00 + + total cpu time spent up to now is 693.3 secs + + total energy = -1421.45188000 Ry + estimated scf accuracy < 0.00006328 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.86E-08, avg # of iterations = 4.7 + + negative rho (up, down): 4.273E-05 0.000E+00 + + total cpu time spent up to now is 701.2 secs + + total energy = -1421.45189055 Ry + estimated scf accuracy < 0.00000459 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.25E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.156E-05 0.000E+00 + + total cpu time spent up to now is 709.6 secs + + total energy = -1421.45189123 Ry + estimated scf accuracy < 0.00000493 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.25E-09, avg # of iterations = 1.0 + + negative rho (up, down): 3.471E-05 0.000E+00 + + total cpu time spent up to now is 716.9 secs + + total energy = -1421.45189089 Ry + estimated scf accuracy < 0.00000268 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.48E-09, avg # of iterations = 4.3 + + negative rho (up, down): 3.433E-05 0.000E+00 + + total cpu time spent up to now is 724.3 secs + + total energy = -1421.45189112 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.87E-11, avg # of iterations = 10.0 + + negative rho (up, down): 3.504E-05 0.000E+00 + + total cpu time spent up to now is 736.0 secs + + total energy = -1421.45189126 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.87E-11, avg # of iterations = 1.7 + + negative rho (up, down): 3.719E-05 0.000E+00 + + total cpu time spent up to now is 743.2 secs + + total energy = -1421.45189118 Ry + estimated scf accuracy < 0.00000044 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.87E-11, avg # of iterations = 4.7 + + negative rho (up, down): 3.703E-05 0.000E+00 + + total cpu time spent up to now is 751.6 secs + + total energy = -1421.45189123 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-11, avg # of iterations = 3.7 + + negative rho (up, down): 3.672E-05 0.000E+00 + + total cpu time spent up to now is 759.4 secs + + total energy = -1421.45189123 Ry + estimated scf accuracy < 4.9E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.56E-12, avg # of iterations = 5.0 + + negative rho (up, down): 3.650E-05 0.000E+00 + + total cpu time spent up to now is 766.8 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4181 -9.1106 -8.9161 -8.9161 -7.9235 -7.9235 -7.6203 -7.6203 + -7.4302 -6.9811 -6.6356 -6.6356 -6.4495 -6.4495 -6.1457 -5.5066 + -5.5066 -5.4786 -5.1730 -5.1730 -4.5331 -4.5331 -4.2249 -4.2107 + -4.0478 -3.5393 -3.5393 -3.0864 -3.0864 -2.7657 -2.7657 -2.2862 + -2.2862 -2.1942 -2.1941 -2.1361 -1.9039 -1.8163 -1.8163 -1.7646 + -1.6353 -1.6353 -1.3279 -0.9624 -0.9624 -0.8385 -0.5865 -0.5865 + -0.5642 -0.3946 -0.3946 -0.3770 -0.3082 -0.3082 -0.1901 -0.1901 + 0.3616 0.4019 0.4019 0.5611 0.6160 0.8612 0.9205 1.0184 + 1.0184 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1667 -9.6651 -8.8611 -8.6673 -8.3635 -8.1710 -7.6765 -7.3733 + -7.1841 -6.8808 -6.7342 -6.6927 -6.3904 -6.2418 -5.9017 -5.4286 + -5.2622 -5.2363 -5.2116 -4.7749 -4.2904 -4.2839 -3.9869 -3.9794 + -3.9600 -3.8069 -3.7830 -3.4908 -3.3264 -3.3050 -3.0458 -2.8855 + -2.8442 -2.5473 -2.5237 -2.0543 -2.0423 -1.9151 -1.8999 -1.6699 + -1.6677 -1.5991 -1.5759 -1.4150 -1.2042 -1.0981 -1.0112 -0.9711 + -0.5644 -0.5181 -0.3537 -0.0918 0.0370 0.1006 0.2733 0.3085 + 0.3620 0.4480 0.4805 0.6352 0.7006 0.8152 1.0990 1.4688 + 1.7172 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9157 -9.4150 -9.4150 -8.9160 -8.6120 -8.1152 -8.1152 -7.6201 + -6.4877 -6.4482 -6.4482 -5.9961 -5.9961 -5.9612 -5.9612 -5.5062 + -5.1866 -5.1866 -4.9702 -4.9702 -4.7044 -4.7044 -4.4907 -4.4907 + -3.7345 -3.7207 -3.7207 -3.2469 -3.2469 -3.2460 -3.2460 -3.1430 + -3.0869 -3.0869 -2.7617 -2.6097 -2.6097 -2.2271 -1.9102 -1.6786 + -1.6786 -1.4357 -1.2092 -1.2092 -1.0266 -0.9700 -0.9700 -0.8551 + -0.5037 -0.3297 -0.3297 -0.0066 0.1339 0.1354 0.1354 0.5109 + 0.5534 0.6182 0.6182 0.9323 0.9323 0.9776 1.3243 1.3914 + 1.3914 + + the Fermi energy is 0.0867 ev + +! total energy = -1421.45189123 Ry + total all-electron energy = -17482.592028 Ry + estimated scf accuracy < 1.6E-10 Ry + smearing contrib. (-TS) = -0.01639211 Ry + internal energy E=F+TS = -1421.43549912 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1532.72360233 Ry + hartree contribution = 792.50183278 Ry + xc contribution = -91.05158212 Ry + ewald contribution = 658.24392481 Ry + one-center paw contrib. = -1248.40607226 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 3.650E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00610733 + atom 2 type 1 force = 0.00000000 0.00000001 -0.00610747 + atom 3 type 1 force = 0.00000000 -0.00000001 -0.00610747 + atom 4 type 1 force = 0.00000001 0.00000000 -0.00610747 + atom 5 type 1 force = -0.00000002 -0.00000002 -0.00610747 + atom 6 type 1 force = -0.00000002 0.00000002 -0.00610747 + atom 7 type 1 force = -0.00000001 0.00000000 -0.00610747 + atom 8 type 1 force = 0.00000002 -0.00000002 -0.00610747 + atom 9 type 1 force = 0.00000002 0.00000002 -0.00610747 + atom 10 type 1 force = -0.00000044 -0.00000044 0.00541826 + atom 11 type 1 force = -0.00000031 0.00000000 0.00541778 + atom 12 type 1 force = -0.00000044 0.00000044 0.00541826 + atom 13 type 1 force = 0.00000000 -0.00000031 0.00541778 + atom 14 type 1 force = 0.00000000 0.00000000 0.00541705 + atom 15 type 1 force = 0.00000000 0.00000031 0.00541778 + atom 16 type 1 force = 0.00000044 -0.00000044 0.00541826 + atom 17 type 1 force = 0.00000031 0.00000000 0.00541778 + atom 18 type 1 force = 0.00000044 0.00000044 0.00541826 + atom 19 type 1 force = 0.00000000 0.00000000 0.00044100 + atom 20 type 1 force = 0.00000000 0.00000027 0.00044362 + atom 21 type 1 force = 0.00000000 -0.00000027 0.00044362 + atom 22 type 1 force = 0.00000027 0.00000000 0.00044362 + atom 23 type 1 force = -0.00000035 -0.00000035 0.00044523 + atom 24 type 1 force = -0.00000035 0.00000035 0.00044523 + atom 25 type 1 force = -0.00000027 0.00000000 0.00044362 + atom 26 type 1 force = 0.00000035 -0.00000035 0.00044523 + atom 27 type 1 force = 0.00000035 0.00000035 0.00044523 + atom 28 type 1 force = 0.00000049 0.00000049 0.00024605 + atom 29 type 1 force = 0.00000043 0.00000000 0.00024464 + atom 30 type 1 force = 0.00000049 -0.00000049 0.00024605 + atom 31 type 1 force = 0.00000000 0.00000043 0.00024464 + atom 32 type 1 force = 0.00000000 0.00000000 0.00024674 + atom 33 type 1 force = 0.00000000 -0.00000043 0.00024464 + atom 34 type 1 force = -0.00000049 0.00000049 0.00024605 + atom 35 type 1 force = -0.00000043 0.00000000 0.00024464 + atom 36 type 1 force = -0.00000049 -0.00000049 0.00024605 + + Total force = 0.001522 Total SCF correction = 0.000007 + Energy error = 1.2E-04 Ry + Gradient error = 4.5E-04 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1421.4517738560 Ry + energy new = -1421.4518912299 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0163702081 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999930 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999862 0.0000000000 0 0 0 +Al 0.9999999930 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999930 0.9999999930 0.0000000000 0 0 0 +Al 0.9999999930 1.9999999862 0.0000000000 0 0 0 +Al 1.9999999862 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999862 0.9999999930 0.0000000000 0 0 0 +Al 1.9999999862 1.9999999862 0.0000000000 0 0 0 +Al 0.4999999965 0.4999999965 0.7071067641 0 0 0 +Al 0.4999999965 1.4999999897 0.7071067641 0 0 0 +Al 0.4999999965 2.4999999827 0.7071067641 0 0 0 +Al 1.4999999897 0.4999999965 0.7071067641 0 0 0 +Al 1.4999999897 1.4999999897 0.7071067641 0 0 0 +Al 1.4999999897 2.4999999827 0.7071067641 0 0 0 +Al 2.4999999827 0.4999999965 0.7071067641 0 0 0 +Al 2.4999999827 1.4999999897 0.7071067641 0 0 0 +Al 2.4999999827 2.4999999827 0.7071067641 0 0 0 +Al 0.0000000000 0.0000000000 1.4395957827 0 0 1 +Al 0.0000000000 0.9999999930 1.4395907441 0 0 1 +Al 0.0000000000 1.9999999862 1.4395907441 0 0 1 +Al 0.9999999930 0.0000000000 1.4395907441 0 0 1 +Al 0.9999999930 0.9999999930 1.4395849470 0 0 1 +Al 0.9999999930 1.9999999862 1.4395849470 0 0 1 +Al 1.9999999862 0.0000000000 1.4395907441 0 0 1 +Al 1.9999999862 0.9999999930 1.4395849470 0 0 1 +Al 1.9999999862 1.9999999862 1.4395849470 0 0 1 +Al 0.4999999965 0.4999999965 2.1672697996 0 0 1 +Al 0.4999999965 1.4999999897 2.1672743514 0 0 1 +Al 0.4999999965 2.4999999827 2.1672697996 0 0 1 +Al 1.4999999897 0.4999999965 2.1672743514 0 0 1 +Al 1.4999999897 1.4999999897 2.1672602758 0 0 1 +Al 1.4999999897 2.4999999827 2.1672743514 0 0 1 +Al 2.4999999827 0.4999999965 2.1672697996 0 0 1 +Al 2.4999999827 1.4999999897 2.1672743514 0 0 1 +Al 2.4999999827 2.4999999827 2.1672697996 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.639E-05 0.000E+00 + + total cpu time spent up to now is 773.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.57E-08, avg # of iterations = 8.0 + + negative rho (up, down): 3.383E-05 0.000E+00 + + total cpu time spent up to now is 790.1 secs + + total energy = -1421.45193764 Ry + estimated scf accuracy < 0.00020779 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.572E-05 0.000E+00 + + total cpu time spent up to now is 797.2 secs + + total energy = -1421.45191991 Ry + estimated scf accuracy < 0.00008775 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.12E-08, avg # of iterations = 4.3 + + negative rho (up, down): 3.751E-05 0.000E+00 + + total cpu time spent up to now is 805.5 secs + + total energy = -1421.45193417 Ry + estimated scf accuracy < 0.00000840 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.78E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.731E-05 0.000E+00 + + total cpu time spent up to now is 813.3 secs + + total energy = -1421.45193490 Ry + estimated scf accuracy < 0.00000353 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.27E-09, avg # of iterations = 3.3 + + negative rho (up, down): 3.396E-05 0.000E+00 + + total cpu time spent up to now is 820.6 secs + + total energy = -1421.45193468 Ry + estimated scf accuracy < 0.00000211 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.95E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.427E-05 0.000E+00 + + total cpu time spent up to now is 828.5 secs + + total energy = -1421.45193495 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.66E-11, avg # of iterations = 8.3 + + negative rho (up, down): 3.537E-05 0.000E+00 + + total cpu time spent up to now is 839.1 secs + + total energy = -1421.45193505 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.66E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.683E-05 0.000E+00 + + total cpu time spent up to now is 846.4 secs + + total energy = -1421.45193504 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.66E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.683E-05 0.000E+00 + + total cpu time spent up to now is 853.3 secs + + total energy = -1421.45193504 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.43E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.669E-05 0.000E+00 + + total cpu time spent up to now is 860.3 secs + + total energy = -1421.45193504 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.26E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.724E-05 0.000E+00 + + total cpu time spent up to now is 867.2 secs + + total energy = -1421.45193504 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.26E-11, avg # of iterations = 3.3 + + negative rho (up, down): 3.687E-05 0.000E+00 + + total cpu time spent up to now is 875.0 secs + + total energy = -1421.45193505 Ry + estimated scf accuracy < 8.6E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.94E-12, avg # of iterations = 1.7 + + negative rho (up, down): 3.681E-05 0.000E+00 + + total cpu time spent up to now is 881.9 secs + + total energy = -1421.45193502 Ry + estimated scf accuracy < 2.3E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.14E-12, avg # of iterations = 4.3 + + negative rho (up, down): 3.672E-05 0.000E+00 + + total cpu time spent up to now is 889.5 secs + + total energy = -1421.45193503 Ry + estimated scf accuracy < 1.4E-09 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-12, avg # of iterations = 1.7 + + negative rho (up, down): 3.668E-05 0.000E+00 + + total cpu time spent up to now is 896.4 secs + + total energy = -1421.45193503 Ry + estimated scf accuracy < 1.4E-09 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-12, avg # of iterations = 1.0 + + negative rho (up, down): 3.667E-05 0.000E+00 + + total cpu time spent up to now is 903.2 secs + + total energy = -1421.45193503 Ry + estimated scf accuracy < 1.2E-09 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-12, avg # of iterations = 1.0 + + negative rho (up, down): 3.666E-05 0.000E+00 + + total cpu time spent up to now is 910.2 secs + + total energy = -1421.45193503 Ry + estimated scf accuracy < 1.2E-09 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-12, avg # of iterations = 1.0 + + negative rho (up, down): 3.657E-05 0.000E+00 + + total cpu time spent up to now is 917.1 secs + + total energy = -1421.45193505 Ry + estimated scf accuracy < 1.0E-09 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.43E-13, avg # of iterations = 6.0 + + negative rho (up, down): 3.663E-05 0.000E+00 + + total cpu time spent up to now is 924.2 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -10.4053 -9.1083 -8.9033 -8.9033 -7.9107 -7.9107 -7.6178 -7.6178 + -7.4173 -6.9771 -6.6331 -6.6331 -6.4365 -6.4365 -6.1432 -5.5025 + -5.5025 -5.4656 -5.1704 -5.1704 -4.5289 -4.5289 -4.2295 -4.2081 + -4.0435 -3.5262 -3.5262 -3.0820 -3.0820 -2.7699 -2.7699 -2.2837 + -2.2837 -2.1809 -2.1809 -2.1316 -1.9080 -1.8204 -1.8204 -1.7513 + -1.6224 -1.6224 -1.3318 -0.9598 -0.9598 -0.8251 -0.5878 -0.5878 + -0.5616 -0.3982 -0.3982 -0.3639 -0.3083 -0.3083 -0.1862 -0.1862 + 0.3642 0.3981 0.3981 0.5565 0.6283 0.8582 0.9234 1.0310 + 1.0310 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -10.1539 -9.6523 -8.8587 -8.6544 -8.3611 -8.1582 -7.6637 -7.3708 + -7.1712 -6.8783 -6.7302 -6.6798 -6.3879 -6.2377 -5.8992 -5.4249 + -5.2580 -5.2233 -5.1999 -4.7707 -4.2862 -4.2708 -3.9840 -3.9829 + -3.9576 -3.8026 -3.7713 -3.4952 -3.3219 -3.2919 -3.0415 -2.8740 + -2.8311 -2.5448 -2.5279 -2.0517 -2.0464 -1.9105 -1.8953 -1.6739 + -1.6651 -1.5965 -1.5799 -1.4021 -1.2081 -1.1022 -0.9982 -0.9665 + -0.5692 -0.5133 -0.3548 -0.0920 0.0409 0.1003 0.2852 0.3076 + 0.3685 0.4612 0.4847 0.6314 0.6961 0.8110 1.0953 1.4765 + 1.7210 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -9.9028 -9.4022 -9.4021 -8.9032 -8.6096 -8.1128 -8.1128 -7.6176 + -6.4837 -6.4353 -6.4353 -5.9920 -5.9920 -5.9483 -5.9483 -5.5020 + -5.1828 -5.1828 -4.9585 -4.9585 -4.7006 -4.7006 -4.4790 -4.4790 + -3.7390 -3.7182 -3.7182 -3.2514 -3.2514 -3.2435 -3.2435 -3.1298 + -3.0824 -3.0824 -2.7660 -2.6052 -2.6052 -2.2138 -1.9073 -1.6740 + -1.6740 -1.4397 -1.2046 -1.2046 -1.0240 -0.9738 -0.9738 -0.8424 + -0.5075 -0.3345 -0.3345 0.0061 0.1307 0.1307 0.1400 0.5129 + 0.5668 0.6315 0.6315 0.9278 0.9278 0.9833 1.3270 1.3869 + 1.3869 + + the Fermi energy is 0.0886 ev + +! total energy = -1421.45193505 Ry + total all-electron energy = -17482.592072 Ry + estimated scf accuracy < 3.2E-10 Ry + smearing contrib. (-TS) = -0.01561767 Ry + internal energy E=F+TS = -1421.43631737 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1530.06145785 Ry + hartree contribution = 791.17598116 Ry + xc contribution = -91.03250090 Ry + ewald contribution = 656.88497429 Ry + one-center paw contrib. = -1248.40331408 Ry + + convergence has been achieved in 19 iterations + + negative rho (up, down): 3.663E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00603771 + atom 2 type 1 force = 0.00000000 0.00000001 -0.00603782 + atom 3 type 1 force = 0.00000000 -0.00000001 -0.00603782 + atom 4 type 1 force = 0.00000001 0.00000000 -0.00603782 + atom 5 type 1 force = -0.00000004 -0.00000004 -0.00603785 + atom 6 type 1 force = -0.00000004 0.00000004 -0.00603785 + atom 7 type 1 force = -0.00000001 0.00000000 -0.00603782 + atom 8 type 1 force = 0.00000004 -0.00000004 -0.00603785 + atom 9 type 1 force = 0.00000004 0.00000004 -0.00603785 + atom 10 type 1 force = -0.00000048 -0.00000048 0.00602923 + atom 11 type 1 force = -0.00000048 0.00000000 0.00602877 + atom 12 type 1 force = -0.00000048 0.00000048 0.00602923 + atom 13 type 1 force = 0.00000000 -0.00000048 0.00602877 + atom 14 type 1 force = 0.00000000 0.00000000 0.00602776 + atom 15 type 1 force = 0.00000000 0.00000048 0.00602877 + atom 16 type 1 force = 0.00000048 -0.00000048 0.00602923 + atom 17 type 1 force = 0.00000048 0.00000000 0.00602877 + atom 18 type 1 force = 0.00000048 0.00000048 0.00602923 + atom 19 type 1 force = 0.00000000 0.00000000 0.00001547 + atom 20 type 1 force = 0.00000000 0.00000039 0.00001814 + atom 21 type 1 force = 0.00000000 -0.00000039 0.00001814 + atom 22 type 1 force = 0.00000039 0.00000000 0.00001814 + atom 23 type 1 force = -0.00000052 -0.00000052 0.00002006 + atom 24 type 1 force = -0.00000052 0.00000052 0.00002006 + atom 25 type 1 force = -0.00000039 0.00000000 0.00001814 + atom 26 type 1 force = 0.00000052 -0.00000052 0.00002006 + atom 27 type 1 force = 0.00000052 0.00000052 0.00002006 + atom 28 type 1 force = 0.00000055 0.00000055 -0.00000909 + atom 29 type 1 force = 0.00000047 0.00000000 -0.00001088 + atom 30 type 1 force = 0.00000055 -0.00000055 -0.00000909 + atom 31 type 1 force = 0.00000000 0.00000047 -0.00001088 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00000781 + atom 33 type 1 force = 0.00000000 -0.00000047 -0.00001088 + atom 34 type 1 force = -0.00000055 0.00000055 -0.00000909 + atom 35 type 1 force = -0.00000047 0.00000000 -0.00001088 + atom 36 type 1 force = -0.00000055 -0.00000055 -0.00000909 + + Total force = 0.000063 Total SCF correction = 0.000020 + SCF correction compared to forces is large: reduce conv_thr to get better values + Energy error = 4.4E-05 Ry + Gradient error = 2.0E-05 Ry/Bohr + + bfgs converged in 9 scf cycles and 8 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4519350469 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999930 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999862 0.0000000000 0 0 0 +Al 0.9999999930 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999930 0.9999999930 0.0000000000 0 0 0 +Al 0.9999999930 1.9999999862 0.0000000000 0 0 0 +Al 1.9999999862 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999862 0.9999999930 0.0000000000 0 0 0 +Al 1.9999999862 1.9999999862 0.0000000000 0 0 0 +Al 0.4999999965 0.4999999965 0.7071067641 0 0 0 +Al 0.4999999965 1.4999999897 0.7071067641 0 0 0 +Al 0.4999999965 2.4999999827 0.7071067641 0 0 0 +Al 1.4999999897 0.4999999965 0.7071067641 0 0 0 +Al 1.4999999897 1.4999999897 0.7071067641 0 0 0 +Al 1.4999999897 2.4999999827 0.7071067641 0 0 0 +Al 2.4999999827 0.4999999965 0.7071067641 0 0 0 +Al 2.4999999827 1.4999999897 0.7071067641 0 0 0 +Al 2.4999999827 2.4999999827 0.7071067641 0 0 0 +Al 0.0000000000 0.0000000000 1.4395957827 0 0 1 +Al 0.0000000000 0.9999999930 1.4395907441 0 0 1 +Al 0.0000000000 1.9999999862 1.4395907441 0 0 1 +Al 0.9999999930 0.0000000000 1.4395907441 0 0 1 +Al 0.9999999930 0.9999999930 1.4395849470 0 0 1 +Al 0.9999999930 1.9999999862 1.4395849470 0 0 1 +Al 1.9999999862 0.0000000000 1.4395907441 0 0 1 +Al 1.9999999862 0.9999999930 1.4395849470 0 0 1 +Al 1.9999999862 1.9999999862 1.4395849470 0 0 1 +Al 0.4999999965 0.4999999965 2.1672697996 0 0 1 +Al 0.4999999965 1.4999999897 2.1672743514 0 0 1 +Al 0.4999999965 2.4999999827 2.1672697996 0 0 1 +Al 1.4999999897 0.4999999965 2.1672743514 0 0 1 +Al 1.4999999897 1.4999999897 2.1672602758 0 0 1 +Al 1.4999999897 2.4999999827 2.1672743514 0 0 1 +Al 2.4999999827 0.4999999965 2.1672697996 0 0 1 +Al 2.4999999827 1.4999999897 2.1672743514 0 0 1 +Al 2.4999999827 2.4999999827 2.1672697996 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 4.59s CPU 5.18s WALL ( 1 calls) + electrons : 812.67s CPU 868.19s WALL ( 9 calls) + update_pot : 8.63s CPU 9.13s WALL ( 8 calls) + forces : 31.21s CPU 34.38s WALL ( 9 calls) + + Called by init_run: + wfcinit : 2.46s CPU 2.69s WALL ( 1 calls) + potinit : 0.95s CPU 1.07s WALL ( 1 calls) + hinit0 : 0.20s CPU 0.27s WALL ( 1 calls) + + Called by electrons: + c_bands : 406.86s CPU 418.09s WALL ( 113 calls) + sum_band : 144.57s CPU 162.53s WALL ( 113 calls) + v_of_rho : 55.24s CPU 60.12s WALL ( 114 calls) + newd : 55.15s CPU 71.01s WALL ( 114 calls) + PAW_pot : 51.80s CPU 51.82s WALL ( 122 calls) + mix_rho : 107.11s CPU 112.73s WALL ( 113 calls) + + Called by c_bands: + init_us_2 : 20.68s CPU 21.03s WALL ( 235 calls) + cegterg : 359.22s CPU 370.14s WALL ( 113 calls) + + Called by *egterg: + cdiaghg : 2.34s CPU 2.36s WALL ( 533 calls) + h_psi : 271.03s CPU 280.43s WALL ( 550 calls) + s_psi : 46.05s CPU 46.13s WALL ( 550 calls) + g_psi : 0.75s CPU 0.75s WALL ( 436 calls) + + Called by h_psi: + h_psi:calbec : 43.29s CPU 43.80s WALL ( 550 calls) + vloc_psi : 180.55s CPU 188.81s WALL ( 550 calls) + add_vuspsi : 45.88s CPU 45.94s WALL ( 550 calls) + + General routines + calbec : 62.39s CPU 63.03s WALL ( 707 calls) + fft : 38.74s CPU 43.58s WALL ( 1579 calls) + ffts : 47.61s CPU 52.07s WALL ( 11597 calls) + fftw : 146.28s CPU 152.42s WALL ( 47467 calls) + interpolate : 4.67s CPU 5.05s WALL ( 114 calls) + + Parallel routines + + PWSCF : 14m27.12s CPU 15m28.72s WALL + + + This run was terminated on: 18:37:55 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_661110 b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_661110 new file mode 100644 index 0000000..6925e15 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_661110 @@ -0,0 +1,639 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 17:50:18 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 12 processors + + MPI processes distributed on 1 nodes + 19422 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + Found identity + ( 0.0000 0.3333 0.0000) symmetry + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 6 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 3332 1670 442 546072 193176 26812 + Max 3333 1671 443 546077 193177 26819 + Sum 6665 3341 885 1092149 386353 53631 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0277778 0.0277778 0.0000000), wk = 0.2222222 + k( 2) = ( 0.0277778 0.0833333 0.0000000), wk = 0.4444444 + k( 3) = ( 0.0277778 0.1388889 0.0000000), wk = 0.4444444 + k( 4) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222 + k( 5) = ( 0.0833333 0.1388889 0.0000000), wk = 0.4444444 + k( 6) = ( 0.1388889 0.1388889 0.0000000), wk = 0.2222222 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 977.38 MB + + Estimated total dynamical RAM > 10.15 GB + + Initial potential from superposition of free atoms + + starting charge 107.9176, renormalised to 108.0000 + + negative rho (up, down): 9.667E-05 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 11.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + total cpu time spent up to now is 29.3 secs + + total energy = -1421.45353255 Ry + estimated scf accuracy < 1.84367666 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.71E-03, avg # of iterations = 3.3 + + total cpu time spent up to now is 44.3 secs + + total energy = -1421.22760566 Ry + estimated scf accuracy < 1.20968275 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-03, avg # of iterations = 2.5 + + total cpu time spent up to now is 59.1 secs + + total energy = -1421.42665170 Ry + estimated scf accuracy < 0.23978439 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.22E-04, avg # of iterations = 3.8 + + total cpu time spent up to now is 75.0 secs + + total energy = -1421.47387573 Ry + estimated scf accuracy < 0.06167292 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.71E-05, avg # of iterations = 5.8 + + total cpu time spent up to now is 91.2 secs + + total energy = -1421.45793578 Ry + estimated scf accuracy < 0.10441724 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.71E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 105.3 secs + + total energy = -1421.46189584 Ry + estimated scf accuracy < 0.05472565 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.07E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.542E-02 0.000E+00 + + total cpu time spent up to now is 120.5 secs + + total energy = -1421.45081729 Ry + estimated scf accuracy < 0.05347311 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.95E-05, avg # of iterations = 2.3 + + negative rho (up, down): 3.861E-02 0.000E+00 + + total cpu time spent up to now is 136.4 secs + + total energy = -1421.45788488 Ry + estimated scf accuracy < 0.00868728 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.04E-06, avg # of iterations = 7.2 + + negative rho (up, down): 1.189E-02 0.000E+00 + + total cpu time spent up to now is 156.9 secs + + total energy = -1421.45897491 Ry + estimated scf accuracy < 0.01391551 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.04E-06, avg # of iterations = 2.5 + + negative rho (up, down): 5.075E-03 0.000E+00 + + total cpu time spent up to now is 173.8 secs + + total energy = -1421.45769498 Ry + estimated scf accuracy < 0.01533155 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.04E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.236E-04 0.000E+00 + + total cpu time spent up to now is 189.0 secs + + total energy = -1421.45708071 Ry + estimated scf accuracy < 0.00369441 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.42E-06, avg # of iterations = 4.0 + + negative rho (up, down): 9.368E-05 0.000E+00 + + total cpu time spent up to now is 205.9 secs + + total energy = -1421.45796748 Ry + estimated scf accuracy < 0.00031087 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.88E-07, avg # of iterations = 5.2 + + negative rho (up, down): 5.143E-04 0.000E+00 + + total cpu time spent up to now is 225.9 secs + + total energy = -1421.45805160 Ry + estimated scf accuracy < 0.00125782 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.88E-07, avg # of iterations = 1.3 + + negative rho (up, down): 3.728E-04 0.000E+00 + + total cpu time spent up to now is 241.3 secs + + total energy = -1421.45819628 Ry + estimated scf accuracy < 0.00082795 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.88E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.408E-04 0.000E+00 + + total cpu time spent up to now is 258.0 secs + + total energy = -1421.45775374 Ry + estimated scf accuracy < 0.00214821 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.88E-07, avg # of iterations = 4.8 + + negative rho (up, down): 5.752E-05 0.000E+00 + + total cpu time spent up to now is 276.9 secs + + total energy = -1421.45798575 Ry + estimated scf accuracy < 0.00001878 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-08, avg # of iterations = 5.5 + + negative rho (up, down): 3.328E-05 0.000E+00 + + total cpu time spent up to now is 296.3 secs + + total energy = -1421.45799362 Ry + estimated scf accuracy < 0.00005724 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-08, avg # of iterations = 2.2 + + negative rho (up, down): 3.412E-05 0.000E+00 + + total cpu time spent up to now is 312.8 secs + + total energy = -1421.45799629 Ry + estimated scf accuracy < 0.00000419 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.88E-09, avg # of iterations = 5.2 + + negative rho (up, down): 2.989E-05 0.000E+00 + + total cpu time spent up to now is 332.2 secs + + total energy = -1421.45799749 Ry + estimated scf accuracy < 0.00000200 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-09, avg # of iterations = 3.0 + + negative rho (up, down): 3.290E-05 0.000E+00 + + total cpu time spent up to now is 348.7 secs + + total energy = -1421.45799767 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-10, avg # of iterations = 10.2 + + negative rho (up, down): 3.480E-05 0.000E+00 + + total cpu time spent up to now is 370.7 secs + + total energy = -1421.45799783 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-10, avg # of iterations = 2.5 + + negative rho (up, down): 3.597E-05 0.000E+00 + + total cpu time spent up to now is 384.4 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -10.4561 -9.1329 -8.7879 -8.7879 -8.1260 -8.1260 -7.4777 -7.4777 + -7.1398 -7.0099 -6.8211 -6.8211 -6.4868 -6.4868 -5.8421 -5.8382 + -5.3725 -5.3725 -5.1945 -5.1945 -4.7234 -4.7234 -4.5514 -4.2378 + -3.7548 -3.2578 -3.2578 -3.1148 -3.1148 -2.6211 -2.6211 -2.4798 + -1.9948 -1.9948 -1.9828 -1.9828 -1.9786 -1.9786 -1.9172 -1.8206 + -1.8205 -1.6472 -1.0299 -1.0293 -0.7678 -0.7678 -0.5820 -0.5820 + -0.4300 -0.4087 -0.4087 -0.3184 -0.3184 -0.2719 0.0893 0.0893 + 0.1872 0.2474 0.2474 0.2667 0.4257 0.5846 0.5846 1.0513 + 1.1222 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -10.3443 -9.3418 -9.0220 -8.6774 -8.0272 -8.0160 -7.6868 -7.3679 + -7.3578 -7.0306 -6.9001 -6.7119 -6.3848 -6.0597 -5.9160 -5.7339 + -5.7300 -5.2639 -5.0877 -4.6153 -4.4449 -4.4292 -4.2913 -4.1286 + -3.9710 -3.8086 -3.6479 -3.1540 -3.1531 -3.1530 -2.8832 -2.5138 + -2.3743 -2.3408 -2.2527 -1.8912 -1.8823 -1.8722 -1.8131 -1.7469 + -1.6269 -1.5553 -1.3894 -1.1005 -1.0830 -1.0001 -0.9204 -0.9121 + -0.8867 -0.6676 -0.6327 -0.2162 0.0161 0.1334 0.1783 0.1898 + 0.3511 0.5623 0.6333 0.6772 0.7994 0.8356 1.0515 1.0796 + 1.2147 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -10.1209 -9.7865 -8.8003 -8.4685 -8.4566 -8.1261 -7.7963 -7.4675 + -7.1488 -6.8208 -6.6808 -6.4938 -6.4853 -6.3525 -6.1675 -5.5183 + -5.1803 -5.0470 -4.8732 -4.7225 -4.3995 -4.2411 -4.2213 -4.0767 + -3.9300 -3.9107 -3.5849 -3.5813 -3.3180 -3.1165 -2.9586 -2.9480 + -2.6475 -2.6438 -2.2997 -2.1728 -2.0473 -1.9797 -1.6863 -1.6849 + -1.6595 -1.6053 -1.5380 -1.4022 -1.3849 -1.3413 -1.2949 -0.9224 + -0.6184 -0.4704 -0.3526 -0.1874 -0.0275 -0.0129 0.2883 0.3889 + 0.5106 0.5580 0.6812 0.7601 0.7896 0.8668 1.1675 1.5962 + 1.6404 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -10.2326 -9.2308 -9.2308 -8.9111 -8.2362 -7.9171 -7.9171 -7.2485 + -7.2485 -6.9299 -6.7904 -6.2695 -6.2695 -5.9511 -5.9511 -5.8070 + -5.8070 -4.9798 -4.9798 -4.8304 -4.3475 -4.3232 -4.3232 -4.0195 + -3.8635 -3.8635 -3.3840 -3.3840 -3.0767 -3.0480 -3.0480 -3.0450 + -3.0450 -2.9025 -2.9025 -2.1195 -2.1195 -2.0798 -2.0583 -1.7090 + -1.2829 -1.2829 -1.0269 -0.8411 -0.8094 -0.8094 -0.7824 -0.7824 + -0.6742 -0.5397 -0.5397 -0.3343 -0.3343 -0.2058 0.0942 0.0942 + 0.1489 0.6263 0.7235 0.7235 0.9395 0.9395 1.0108 1.1508 + 1.2496 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -10.0093 -9.6752 -9.0091 -8.6896 -8.6773 -8.3580 -7.6971 -7.3677 + -7.0301 -6.7035 -6.5712 -6.3768 -6.2432 -5.7344 -5.5893 -5.4110 + -5.4103 -5.4065 -5.2635 -5.0724 -4.4532 -4.1145 -4.1120 -4.1091 + -3.8018 -3.7974 -3.6489 -3.5222 -3.4764 -3.3281 -3.1641 -3.0101 + -2.8390 -2.8293 -2.6608 -2.5279 -2.5069 -2.2568 -2.0674 -2.0593 + -1.5012 -1.4139 -1.1908 -1.1284 -1.0705 -0.7535 -0.6049 -0.5742 + -0.3641 -0.3016 -0.2973 -0.2628 -0.2484 -0.2278 -0.1536 0.5250 + 0.5948 0.6138 0.6763 0.8669 0.8921 1.0444 1.0866 1.1469 + 1.5285 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -9.7865 -9.4528 -9.4528 -9.1199 -8.4684 -8.1373 -8.1373 -7.8070 + -6.3524 -6.1602 -6.1602 -6.0248 -6.0248 -5.8363 -5.8363 -5.6979 + -5.1968 -5.1968 -4.8769 -4.8769 -4.8571 -4.8571 -4.5354 -4.5354 + -3.9016 -3.9016 -3.5845 -3.5839 -3.5839 -3.2597 -3.2597 -2.9360 + -2.7977 -2.7977 -2.7616 -2.4803 -2.4803 -2.2638 -1.8570 -1.8570 + -1.5432 -1.5432 -1.5266 -1.2934 -1.0466 -0.9829 -0.9829 -0.8946 + -0.6721 -0.4280 -0.0405 -0.0405 0.2690 0.2690 0.4357 0.5241 + 0.8195 0.8195 0.8257 0.9094 0.9456 0.9783 0.9783 1.1258 + 1.1258 + + the Fermi energy is 0.0731 ev + +! total energy = -1421.45799784 Ry + total all-electron energy = -17482.598135 Ry + estimated scf accuracy < 9.8E-09 Ry + smearing contrib. (-TS) = 0.00254197 Ry + internal energy E=F+TS = -1421.46053981 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.73116520 Ry + hartree contribution = 796.05452264 Ry + xc contribution = -91.10076354 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.41205832 Ry + + convergence has been achieved in 22 iterations + + negative rho (up, down): 3.597E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00441902 + atom 2 type 1 force = 0.00000000 -0.00000002 -0.00441880 + atom 3 type 1 force = 0.00000000 0.00000002 -0.00441880 + atom 4 type 1 force = -0.00000002 0.00000000 -0.00441880 + atom 5 type 1 force = 0.00000005 0.00000005 -0.00441888 + atom 6 type 1 force = 0.00000005 -0.00000005 -0.00441888 + atom 7 type 1 force = 0.00000002 0.00000000 -0.00441880 + atom 8 type 1 force = -0.00000005 0.00000005 -0.00441888 + atom 9 type 1 force = -0.00000005 -0.00000005 -0.00441888 + atom 10 type 1 force = -0.00000015 -0.00000015 0.00499527 + atom 11 type 1 force = -0.00000009 0.00000000 0.00499508 + atom 12 type 1 force = -0.00000015 0.00000015 0.00499527 + atom 13 type 1 force = 0.00000000 -0.00000009 0.00499508 + atom 14 type 1 force = 0.00000000 0.00000000 0.00499506 + atom 15 type 1 force = 0.00000000 0.00000009 0.00499508 + atom 16 type 1 force = 0.00000015 -0.00000015 0.00499527 + atom 17 type 1 force = 0.00000009 0.00000000 0.00499508 + atom 18 type 1 force = 0.00000015 0.00000015 0.00499527 + atom 19 type 1 force = 0.00000000 0.00000000 0.00013275 + atom 20 type 1 force = 0.00000000 -0.00000003 0.00013436 + atom 21 type 1 force = 0.00000000 0.00000003 0.00013436 + atom 22 type 1 force = -0.00000003 0.00000000 0.00013436 + atom 23 type 1 force = 0.00000009 0.00000009 0.00013490 + atom 24 type 1 force = 0.00000009 -0.00000009 0.00013490 + atom 25 type 1 force = 0.00000003 0.00000000 0.00013436 + atom 26 type 1 force = -0.00000009 0.00000009 0.00013490 + atom 27 type 1 force = -0.00000009 -0.00000009 0.00013490 + atom 28 type 1 force = 0.00000035 0.00000035 -0.00071069 + atom 29 type 1 force = 0.00000014 0.00000000 -0.00071061 + atom 30 type 1 force = 0.00000035 -0.00000035 -0.00071069 + atom 31 type 1 force = 0.00000000 0.00000014 -0.00071061 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00071128 + atom 33 type 1 force = 0.00000000 -0.00000014 -0.00071061 + atom 34 type 1 force = -0.00000035 0.00000035 -0.00071069 + atom 35 type 1 force = -0.00000014 0.00000000 -0.00071061 + atom 36 type 1 force = -0.00000035 -0.00000035 -0.00071069 + + Total force = 0.002170 Total SCF correction = 0.000108 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 7.1E-04 Ry/Bohr + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4579978425 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 9.77s CPU 11.33s WALL ( 1 calls) + electrons : 353.19s CPU 373.11s WALL ( 1 calls) + forces : 6.44s CPU 7.04s WALL ( 1 calls) + + Called by init_run: + wfcinit : 6.44s CPU 7.05s WALL ( 1 calls) + potinit : 1.60s CPU 1.97s WALL ( 1 calls) + hinit0 : 0.44s CPU 0.54s WALL ( 1 calls) + + Called by electrons: + c_bands : 199.62s CPU 205.04s WALL ( 22 calls) + sum_band : 57.14s CPU 62.66s WALL ( 22 calls) + v_of_rho : 26.51s CPU 29.49s WALL ( 23 calls) + newd : 13.73s CPU 17.81s WALL ( 23 calls) + PAW_pot : 10.20s CPU 10.22s WALL ( 23 calls) + mix_rho : 44.62s CPU 46.82s WALL ( 22 calls) + + Called by c_bands: + init_us_2 : 10.18s CPU 10.48s WALL ( 45 calls) + cegterg : 172.67s CPU 177.79s WALL ( 22 calls) + + Called by *egterg: + cdiaghg : 0.43s CPU 0.44s WALL ( 95 calls) + h_psi : 140.59s CPU 145.21s WALL ( 96 calls) + s_psi : 19.99s CPU 20.08s WALL ( 96 calls) + g_psi : 0.33s CPU 0.33s WALL ( 73 calls) + + Called by h_psi: + h_psi:calbec : 17.52s CPU 17.85s WALL ( 96 calls) + vloc_psi : 102.98s CPU 106.44s WALL ( 96 calls) + add_vuspsi : 19.59s CPU 19.65s WALL ( 96 calls) + + General routines + calbec : 24.15s CPU 24.57s WALL ( 122 calls) + fft : 16.67s CPU 18.58s WALL ( 308 calls) + ffts : 19.75s CPU 21.14s WALL ( 2180 calls) + fftw : 82.33s CPU 86.13s WALL ( 9154 calls) + interpolate : 2.03s CPU 2.18s WALL ( 23 calls) + + Parallel routines + + PWSCF : 6m 9.68s CPU 6m32.50s WALL + + + This run was terminated on: 17:56:51 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_881110 b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_881110 new file mode 100644 index 0000000..3958d0f --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_881110 @@ -0,0 +1,670 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 17: 8: 3 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 15 processors + + MPI processes distributed on 1 nodes + 21881 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + Found identity + ( 0.0000 0.3333 0.0000) symmetry + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 5 + R & G space division: proc/nbgrp/npool/nimage = 3 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 2221 1113 295 364047 128783 17941 + Max 2222 1114 295 364052 128786 17941 + Sum 6665 3341 885 1092149 386353 53823 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0208333 0.0208333 0.0000000), wk = 0.1250000 + k( 2) = ( 0.0208333 0.0625000 0.0000000), wk = 0.2500000 + k( 3) = ( 0.0208333 0.1041667 0.0000000), wk = 0.2500000 + k( 4) = ( 0.0208333 0.1458333 0.0000000), wk = 0.2500000 + k( 5) = ( 0.0625000 0.0625000 0.0000000), wk = 0.1250000 + k( 6) = ( 0.0625000 0.1041667 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0625000 0.1458333 0.0000000), wk = 0.2500000 + k( 8) = ( 0.1041667 0.1041667 0.0000000), wk = 0.1250000 + k( 9) = ( 0.1041667 0.1458333 0.0000000), wk = 0.2500000 + k( 10) = ( 0.1458333 0.1458333 0.0000000), wk = 0.1250000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 738.52 MB + + Estimated total dynamical RAM > 9.78 GB + + Initial potential from superposition of free atoms + + starting charge 107.9176, renormalised to 108.0000 + + negative rho (up, down): 9.667E-05 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 25.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 3.8 + + total cpu time spent up to now is 55.5 secs + + total energy = -1421.44786224 Ry + estimated scf accuracy < 1.79389071 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.66E-03, avg # of iterations = 3.0 + + total cpu time spent up to now is 82.2 secs + + total energy = -1421.21496451 Ry + estimated scf accuracy < 1.21487014 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-03, avg # of iterations = 2.4 + + total cpu time spent up to now is 105.6 secs + + total energy = -1421.41553150 Ry + estimated scf accuracy < 0.31889987 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.95E-04, avg # of iterations = 4.3 + + total cpu time spent up to now is 130.3 secs + + total energy = -1421.47403638 Ry + estimated scf accuracy < 0.06196985 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.74E-05, avg # of iterations = 4.9 + + total cpu time spent up to now is 155.2 secs + + total energy = -1421.45670300 Ry + estimated scf accuracy < 0.11360949 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.74E-05, avg # of iterations = 2.3 + + total cpu time spent up to now is 175.9 secs + + total energy = -1421.46221867 Ry + estimated scf accuracy < 0.05125675 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.75E-05, avg # of iterations = 1.1 + + negative rho (up, down): 1.949E-02 0.000E+00 + + total cpu time spent up to now is 199.2 secs + + total energy = -1421.45870534 Ry + estimated scf accuracy < 0.05792120 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.75E-05, avg # of iterations = 1.8 + + negative rho (up, down): 4.492E-02 0.000E+00 + + total cpu time spent up to now is 222.4 secs + + total energy = -1421.45472433 Ry + estimated scf accuracy < 0.02657519 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.46E-05, avg # of iterations = 2.8 + + negative rho (up, down): 1.428E-02 0.000E+00 + + total cpu time spent up to now is 248.3 secs + + total energy = -1421.45623589 Ry + estimated scf accuracy < 0.00398210 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.69E-06, avg # of iterations = 8.3 + + negative rho (up, down): 5.910E-03 0.000E+00 + + total cpu time spent up to now is 283.6 secs + + total energy = -1421.46061658 Ry + estimated scf accuracy < 0.07513613 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.69E-06, avg # of iterations = 2.5 + + negative rho (up, down): 1.291E-03 0.000E+00 + + total cpu time spent up to now is 307.7 secs + + total energy = -1421.45667595 Ry + estimated scf accuracy < 0.04077507 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.69E-06, avg # of iterations = 4.4 + + negative rho (up, down): 1.391E-03 0.000E+00 + + total cpu time spent up to now is 337.9 secs + + total energy = -1421.45789804 Ry + estimated scf accuracy < 0.00721298 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.69E-06, avg # of iterations = 1.2 + + negative rho (up, down): 1.006E-03 0.000E+00 + + total cpu time spent up to now is 367.0 secs + + total energy = -1421.45674973 Ry + estimated scf accuracy < 0.00483109 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.69E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.033E-04 0.000E+00 + + total cpu time spent up to now is 393.3 secs + + total energy = -1421.45747410 Ry + estimated scf accuracy < 0.00004669 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.32E-08, avg # of iterations = 11.2 + + negative rho (up, down): 1.633E-04 0.000E+00 + + total cpu time spent up to now is 438.5 secs + + total energy = -1421.45756035 Ry + estimated scf accuracy < 0.00014717 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.32E-08, avg # of iterations = 1.2 + + negative rho (up, down): 5.153E-05 0.000E+00 + + total cpu time spent up to now is 466.3 secs + + total energy = -1421.45752557 Ry + estimated scf accuracy < 0.00015011 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.32E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.084E-05 0.000E+00 + + total cpu time spent up to now is 493.4 secs + + total energy = -1421.45753600 Ry + estimated scf accuracy < 0.00000554 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.13E-09, avg # of iterations = 6.9 + + negative rho (up, down): 5.891E-05 0.000E+00 + + total cpu time spent up to now is 533.8 secs + + total energy = -1421.45753805 Ry + estimated scf accuracy < 0.00002674 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.13E-09, avg # of iterations = 2.4 + + negative rho (up, down): 9.062E-05 0.000E+00 + + total cpu time spent up to now is 562.9 secs + + total energy = -1421.45753930 Ry + estimated scf accuracy < 0.00000268 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.48E-09, avg # of iterations = 4.7 + + negative rho (up, down): 3.599E-05 0.000E+00 + + total cpu time spent up to now is 591.7 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 48321 PWs) bands (ev): + + -10.4744 -9.1498 -8.7231 -8.7231 -8.2266 -8.2266 -7.4121 -7.4121 + -7.0250 -6.9941 -6.9196 -6.9196 -6.5047 -6.5047 -6.0177 -5.6964 + -5.3061 -5.3061 -5.2110 -5.2110 -4.8192 -4.8192 -4.7281 -4.2520 + -3.6091 -3.1295 -3.1295 -3.1166 -3.1166 -2.6527 -2.5583 -2.5583 + -2.1545 -2.1545 -2.0730 -2.0730 -1.9305 -1.8501 -1.8501 -1.6558 + -1.6558 -1.5873 -1.1244 -0.9250 -0.9250 -0.8887 -0.4272 -0.4272 + -0.4207 -0.4207 -0.3687 -0.2705 -0.2704 -0.2368 0.0942 0.1288 + 0.1617 0.1617 0.2281 0.2281 0.3314 0.3924 0.3924 1.1093 + 1.2266 + + k = 0.0208 0.0625 0.0000 ( 48300 PWs) bands (ev): + + -10.4114 -9.1589 -9.0873 -8.6609 -8.1647 -7.8445 -7.6702 -7.4241 + -7.3504 -6.9632 -6.9327 -6.8582 -6.3679 -6.1229 -5.9568 -5.7337 + -5.6356 -5.4730 -5.2450 -4.7583 -4.6680 -4.2740 -4.1905 -4.1885 + -4.0308 -4.0127 -3.5491 -3.0584 -2.9727 -2.7387 -2.5933 -2.4981 + -2.4250 -2.1203 -2.0974 -2.0637 -2.0126 -1.9549 -1.8720 -1.7924 + -1.5711 -1.3065 -1.1748 -1.1608 -1.1160 -0.8685 -0.8290 -0.8221 + -0.7227 -0.7064 -0.6160 -0.2125 -0.0782 0.0723 0.0981 0.1183 + 0.2200 0.2845 0.5872 0.6302 0.7954 0.8965 0.9081 0.9114 + 1.2041 + + k = 0.0208 0.1042 0.0000 ( 48272 PWs) bands (ev): + + -10.2857 -9.5335 -8.9626 -8.5367 -8.2162 -8.0409 -7.7939 -7.3010 + -7.2271 -7.0546 -6.8397 -6.7353 -6.4899 -6.1013 -6.0009 -5.7592 + -5.3517 -5.1230 -4.8723 -4.8544 -4.6368 -4.3936 -4.0704 -4.0678 + -3.9103 -3.6772 -3.5956 -3.5694 -3.3354 -3.2129 -2.9425 -2.7776 + -2.3779 -2.2668 -2.0044 -1.9840 -1.9507 -1.8921 -1.7550 -1.6775 + -1.6610 -1.5827 -1.5473 -1.5139 -1.3501 -1.1748 -1.0580 -1.0107 + -0.8406 -0.7565 -0.1306 -0.1164 -0.0969 0.0335 0.3365 0.3819 + 0.3968 0.4819 0.5856 0.7442 0.8828 1.0288 1.0438 1.1459 + 1.2159 + + k = 0.0208 0.1458 0.0000 ( 48316 PWs) bands (ev): + + -10.0973 -9.8464 -8.7756 -8.5267 -8.3506 -8.1028 -7.8555 -7.6087 + -7.0424 -6.7965 -6.6547 -6.5513 -6.4085 -6.3810 -6.3063 -5.6531 + -5.0799 -4.9402 -4.6969 -4.6918 -4.4546 -4.3581 -4.2189 -4.2123 + -3.9831 -3.8840 -3.6397 -3.5214 -3.4049 -3.0121 -2.9385 -2.7699 + -2.7033 -2.5430 -2.3034 -2.2495 -2.1980 -1.9587 -1.8165 -1.7117 + -1.6004 -1.5797 -1.5067 -1.4722 -1.3585 -1.3469 -1.2825 -0.8982 + -0.6696 -0.5910 -0.3775 -0.2548 -0.2227 0.0758 0.3044 0.3972 + 0.5109 0.5634 0.7424 0.7813 0.9587 1.0019 1.3319 1.4683 + 1.8063 + + k = 0.0625 0.0625 0.0000 ( 48243 PWs) bands (ev): + + -10.3485 -9.0965 -9.0965 -9.0249 -7.8556 -7.7826 -7.7826 -7.6086 + -7.6086 -6.9015 -6.5511 -6.3824 -6.3824 -6.3067 -6.3067 -5.6724 + -5.6724 -5.0900 -5.0900 -4.9326 -4.4541 -4.2134 -4.2134 -4.1291 + -3.9535 -3.9535 -3.6536 -3.0101 -3.0101 -2.9120 -2.9120 -2.7988 + -2.7988 -2.6800 -2.6800 -1.9343 -1.8134 -1.7095 -1.5929 -1.5399 + -1.5399 -1.5110 -1.5110 -1.1063 -1.1063 -0.7157 -0.6639 -0.6639 + -0.5586 -0.5586 -0.5459 -0.5451 -0.3240 -0.3240 0.1713 0.1713 + 0.5022 0.5471 0.5471 0.6732 0.6886 0.6886 0.7630 0.9136 + 1.0842 + + k = 0.0625 0.1042 0.0000 ( 48290 PWs) bands (ev): + + -10.2228 -9.4710 -8.9719 -8.9002 -8.2267 -8.1541 -7.6589 -7.4853 + -6.9933 -6.9193 -6.7780 -6.7488 -6.1844 -6.0399 -5.7742 -5.6983 + -5.5500 -5.4535 -4.8183 -4.7944 -4.4892 -4.3386 -4.0923 -4.0065 + -3.8352 -3.6162 -3.6124 -3.5106 -3.3693 -3.2745 -3.1367 -3.0676 + -2.7907 -2.5630 -2.4154 -2.3549 -2.3464 -2.0676 -1.8724 -1.6964 + -1.5235 -1.3910 -1.1229 -1.0127 -0.9994 -0.9991 -0.7819 -0.6763 + -0.5465 -0.4854 -0.4441 -0.3623 -0.3588 -0.0660 0.1553 0.2275 + 0.2754 0.3693 0.7550 0.8054 0.8729 0.9167 0.9410 1.1946 + 1.5413 + + k = 0.0625 0.1458 0.0000 ( 48296 PWs) bands (ev): + + -10.0345 -9.7838 -8.7852 -8.7133 -8.5367 -8.4645 -7.4736 -7.3007 + -7.2270 -7.0551 -6.5931 -6.3470 -6.3200 -6.0012 -5.7574 -5.5926 + -5.3667 -5.1226 -5.1099 -5.0193 -4.3947 -4.2979 -3.9110 -3.8228 + -3.8185 -3.6967 -3.6698 -3.6587 -3.5786 -3.4250 -3.1097 -3.0229 + -2.9523 -2.6092 -2.4259 -2.3882 -2.3679 -2.2440 -2.1571 -1.7669 + -1.7635 -1.5212 -1.2883 -1.2114 -1.0705 -0.9728 -0.8443 -0.6561 + -0.3932 -0.3706 -0.2735 -0.1961 -0.1365 -0.0485 0.1635 0.2609 + 0.4247 0.4554 0.6030 0.8174 0.9546 0.9802 1.0022 1.2125 + 1.4851 + + k = 0.1042 0.1042 0.0000 ( 48279 PWs) bands (ev): + + -10.0972 -9.3460 -9.3460 -8.7756 -8.5987 -8.0301 -8.0301 -7.2885 + -6.8707 -6.8707 -6.6547 -6.1382 -6.1382 -5.9172 -5.9172 -5.5766 + -5.5766 -5.1835 -4.8501 -4.8501 -4.6745 -4.6745 -3.9623 -3.9623 + -3.8839 -3.7560 -3.4944 -3.4944 -3.3932 -3.3932 -3.1528 -3.1528 + -2.7717 -2.7717 -2.6923 -2.6923 -2.4930 -2.4269 -2.1655 -1.5794 + -1.4052 -1.4052 -0.9469 -0.8823 -0.8823 -0.7869 -0.7033 -0.7033 + -0.6647 -0.6647 -0.4523 -0.1836 0.0301 0.0301 0.0306 0.0306 + 0.1507 0.4697 0.8542 1.0468 1.0573 1.0573 1.2870 1.2870 + 1.3684 + + k = 0.1042 0.1458 0.0000 ( 48240 PWs) bands (ev): + + -9.9091 -9.6585 -9.1588 -8.9096 -8.5888 -8.3403 -7.8443 -7.5970 + -6.6871 -6.4699 -6.4427 -6.2240 -6.1982 -5.7334 -5.4887 -5.4718 + -5.4708 -5.3944 -5.1521 -4.8982 -4.7513 -4.4953 -4.2574 -4.1778 + -4.1762 -3.7004 -3.4627 -3.4565 -3.3125 -3.2173 -3.1384 -3.0712 + -2.9834 -2.9706 -2.8328 -2.7284 -2.5349 -2.1254 -2.1200 -1.8840 + -1.4190 -1.4041 -1.2970 -1.2285 -1.1712 -0.9940 -0.7068 -0.5455 + -0.4895 -0.4735 -0.2574 -0.0791 0.0256 0.1464 0.1596 0.2703 + 0.5715 0.6150 0.7086 0.7966 1.0779 1.2315 1.2597 1.3515 + 1.4098 + + k = 0.1458 0.1458 0.0000 ( 48241 PWs) bands (ev): + + -9.7211 -9.4709 -9.4709 -9.2212 -8.4023 -8.1541 -8.1541 -7.9062 + -6.2854 -6.0398 -6.0398 -6.0157 -6.0157 -5.7945 -5.7731 -5.7731 + -5.2909 -5.2909 -5.0504 -5.0504 -4.7170 -4.7170 -4.4760 -4.4760 + -3.9980 -3.9980 -3.7593 -3.7593 -3.5173 -3.2737 -3.2737 -3.0308 + -2.6539 -2.6539 -2.5923 -2.4161 -2.4161 -2.2810 -1.9478 -1.9478 + -1.7121 -1.7121 -1.3638 -1.2289 -1.0625 -0.9959 -0.9959 -0.9154 + -0.7629 -0.6255 0.0958 0.0958 0.3277 0.3277 0.4364 0.6596 + 0.7201 0.7450 0.7450 0.9314 0.9632 0.9750 0.9750 1.1369 + 1.1369 + + the Fermi energy is 0.0765 ev + +! total energy = -1421.45753970 Ry + total all-electron energy = -17482.597677 Ry + estimated scf accuracy < 0.00000005 Ry + smearing contrib. (-TS) = -0.00136659 Ry + internal energy E=F+TS = -1421.45617311 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.68722491 Ry + hartree contribution = 796.01438617 Ry + xc contribution = -91.10015901 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.41209997 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 3.599E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00498716 + atom 2 type 1 force = 0.00000000 -0.00000020 -0.00498747 + atom 3 type 1 force = 0.00000000 0.00000020 -0.00498747 + atom 4 type 1 force = -0.00000020 0.00000000 -0.00498747 + atom 5 type 1 force = -0.00000050 -0.00000050 -0.00498745 + atom 6 type 1 force = -0.00000050 0.00000050 -0.00498745 + atom 7 type 1 force = 0.00000020 0.00000000 -0.00498747 + atom 8 type 1 force = 0.00000050 -0.00000050 -0.00498745 + atom 9 type 1 force = 0.00000050 0.00000050 -0.00498745 + atom 10 type 1 force = -0.00000029 -0.00000029 0.00512882 + atom 11 type 1 force = -0.00000007 0.00000000 0.00512849 + atom 12 type 1 force = -0.00000029 0.00000029 0.00512882 + atom 13 type 1 force = 0.00000000 -0.00000007 0.00512849 + atom 14 type 1 force = 0.00000000 0.00000000 0.00512895 + atom 15 type 1 force = 0.00000000 0.00000007 0.00512849 + atom 16 type 1 force = 0.00000029 -0.00000029 0.00512882 + atom 17 type 1 force = 0.00000007 0.00000000 0.00512849 + atom 18 type 1 force = 0.00000029 0.00000029 0.00512882 + atom 19 type 1 force = 0.00000000 0.00000000 0.00003705 + atom 20 type 1 force = 0.00000000 -0.00000042 0.00003759 + atom 21 type 1 force = 0.00000000 0.00000042 0.00003759 + atom 22 type 1 force = -0.00000042 0.00000000 0.00003759 + atom 23 type 1 force = 0.00000034 0.00000034 0.00003851 + atom 24 type 1 force = 0.00000034 -0.00000034 0.00003851 + atom 25 type 1 force = 0.00000042 0.00000000 0.00003759 + atom 26 type 1 force = -0.00000034 0.00000034 0.00003851 + atom 27 type 1 force = -0.00000034 -0.00000034 0.00003851 + atom 28 type 1 force = 0.00000034 0.00000034 -0.00017940 + atom 29 type 1 force = 0.00000102 0.00000000 -0.00017887 + atom 30 type 1 force = 0.00000034 -0.00000034 -0.00017940 + atom 31 type 1 force = 0.00000000 0.00000102 -0.00017887 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00017974 + atom 33 type 1 force = 0.00000000 -0.00000102 -0.00017887 + atom 34 type 1 force = -0.00000034 0.00000034 -0.00017940 + atom 35 type 1 force = -0.00000102 0.00000000 -0.00017887 + atom 36 type 1 force = -0.00000034 -0.00000034 -0.00017940 + + Total force = 0.000550 Total SCF correction = 0.000225 + SCF correction compared to forces is large: reduce conv_thr to get better values + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.8E-04 Ry/Bohr + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1421.4575397023 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 11.99s CPU 16.03s WALL ( 1 calls) + electrons : 439.49s CPU 566.93s WALL ( 1 calls) + forces : 7.53s CPU 9.22s WALL ( 1 calls) + + Called by init_run: + wfcinit : 8.92s CPU 10.99s WALL ( 1 calls) + potinit : 1.18s CPU 2.56s WALL ( 1 calls) + hinit0 : 0.54s CPU 0.75s WALL ( 1 calls) + + Called by electrons: + c_bands : 269.62s CPU 336.58s WALL ( 20 calls) + sum_band : 72.55s CPU 98.06s WALL ( 20 calls) + v_of_rho : 20.04s CPU 26.89s WALL ( 21 calls) + newd : 14.51s CPU 20.99s WALL ( 21 calls) + PAW_pot : 17.62s CPU 22.07s WALL ( 21 calls) + mix_rho : 37.37s CPU 52.95s WALL ( 20 calls) + + Called by c_bands: + init_us_2 : 9.21s CPU 12.19s WALL ( 84 calls) + cegterg : 213.67s CPU 266.94s WALL ( 40 calls) + + Called by *egterg: + cdiaghg : 1.46s CPU 2.10s WALL ( 178 calls) + h_psi : 166.70s CPU 209.09s WALL ( 180 calls) + s_psi : 22.84s CPU 27.83s WALL ( 180 calls) + g_psi : 0.34s CPU 0.39s WALL ( 138 calls) + + Called by h_psi: + h_psi:calbec : 24.77s CPU 31.30s WALL ( 180 calls) + vloc_psi : 118.68s CPU 148.18s WALL ( 180 calls) + add_vuspsi : 22.72s CPU 28.47s WALL ( 180 calls) + + General routines + calbec : 34.25s CPU 43.12s WALL ( 228 calls) + fft : 10.43s CPU 14.34s WALL ( 282 calls) + ffts : 17.67s CPU 24.71s WALL ( 1950 calls) + fftw : 110.77s CPU 138.62s WALL ( 17540 calls) + interpolate : 1.25s CPU 1.72s WALL ( 21 calls) + + Parallel routines + + PWSCF : 7m47.32s CPU 10m 3.60s WALL + + + This run was terminated on: 17:18: 7 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_gamma b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_gamma new file mode 100644 index 0000000..842943b --- /dev/null +++ b/5_Al_surface/1_surface/Ref/al001_3x3_relaxed_40Ry.out_gamma @@ -0,0 +1,5318 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 23:12:29 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 6 processors + + MPI processes distributed on 1 nodes + 22133 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + + gamma-point specific algorithms are used + Found identity + ( 0.0000 0.3333 0.0000) symmetry + This is a supercell, fractional translations are disabled + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 6 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1109 555 140 182018 64390 8052 + Max 1112 558 142 182028 64394 8064 + Sum 6665 3341 845 1092149 386353 48331 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 36 + number of atomic types = 1 + number of electrons = 108.00 + number of Kohn-Sham states= 65 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + Dense grid: 546075 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 193177 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 515.53 MB + + Estimated total dynamical RAM > 3.02 GB + + Initial potential from superposition of free atoms + + starting charge 107.9176, renormalised to 108.0000 + + negative rho (up, down): 9.667E-05 0.000E+00 + Starting wfcs are 144 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 2.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + total cpu time spent up to now is 6.4 secs + + total energy = -1420.76315410 Ry + estimated scf accuracy < 4.24788042 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.93E-03, avg # of iterations = 1.0 + + total cpu time spent up to now is 9.5 secs + + total energy = -1420.51314753 Ry + estimated scf accuracy < 1.94412848 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 12.6 secs + + total energy = -1420.77328830 Ry + estimated scf accuracy < 0.13437362 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-04, avg # of iterations = 4.0 + + total cpu time spent up to now is 15.9 secs + + total energy = -1420.81532280 Ry + estimated scf accuracy < 0.05649552 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.23E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 18.9 secs + + total energy = -1420.81003082 Ry + estimated scf accuracy < 0.11104727 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.23E-05, avg # of iterations = 1.0 + + total cpu time spent up to now is 21.9 secs + + total energy = -1420.80281015 Ry + estimated scf accuracy < 0.04915433 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.55E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 25.3 secs + + total energy = -1420.80302091 Ry + estimated scf accuracy < 0.01176306 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.283E-02 0.000E+00 + + total cpu time spent up to now is 28.8 secs + + total energy = -1420.80359759 Ry + estimated scf accuracy < 0.00786635 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.28E-06, avg # of iterations = 2.0 + + negative rho (up, down): 4.203E-02 0.000E+00 + + total cpu time spent up to now is 32.2 secs + + total energy = -1420.80438418 Ry + estimated scf accuracy < 0.00182195 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-06, avg # of iterations = 5.0 + + negative rho (up, down): 7.770E-03 0.000E+00 + + total cpu time spent up to now is 36.0 secs + + total energy = -1420.80421425 Ry + estimated scf accuracy < 0.00172775 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.957E-03 0.000E+00 + + total cpu time spent up to now is 39.5 secs + + total energy = -1420.80443966 Ry + estimated scf accuracy < 0.00008571 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.94E-08, avg # of iterations = 12.0 + + negative rho (up, down): 2.817E-03 0.000E+00 + + total cpu time spent up to now is 43.6 secs + + total energy = -1420.80447298 Ry + estimated scf accuracy < 0.00015212 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.94E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.309E-05 0.000E+00 + + total cpu time spent up to now is 47.1 secs + + total energy = -1420.80446052 Ry + estimated scf accuracy < 0.00010480 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.94E-08, avg # of iterations = 5.0 + + negative rho (up, down): 4.864E-05 0.000E+00 + + total cpu time spent up to now is 50.7 secs + + total energy = -1420.80447612 Ry + estimated scf accuracy < 0.00000669 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 10.0 + + negative rho (up, down): 2.184E-05 0.000E+00 + + total cpu time spent up to now is 54.5 secs + + total energy = -1420.80447692 Ry + estimated scf accuracy < 0.00001194 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.243E-05 0.000E+00 + + total cpu time spent up to now is 57.8 secs + + total energy = -1420.80447758 Ry + estimated scf accuracy < 0.00000244 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.26E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.628E-05 0.000E+00 + + total cpu time spent up to now is 61.6 secs + + total energy = -1420.80447803 Ry + estimated scf accuracy < 0.00000257 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.26E-09, avg # of iterations = 1.0 + + negative rho (up, down): 3.066E-05 0.000E+00 + + total cpu time spent up to now is 65.0 secs + + total energy = -1420.80447801 Ry + estimated scf accuracy < 0.00000078 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.22E-10, avg # of iterations = 1.0 + + negative rho (up, down): 2.623E-05 0.000E+00 + + total cpu time spent up to now is 68.4 secs + + total energy = -1420.80447809 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.627E-05 0.000E+00 + + total cpu time spent up to now is 71.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.3660 -9.0900 -8.3660 -8.3660 -8.3660 -8.3660 -7.1053 -7.1053 + -7.1052 -7.1052 -7.0444 -6.3954 -6.3954 -6.3954 -6.3954 -5.1501 + -5.1501 -5.1501 -5.1500 -5.0811 -5.0811 -5.0811 -5.0811 -4.2222 + -3.1477 -3.1477 -3.1477 -3.1477 -2.5369 -2.5368 -2.5368 -2.5368 + -2.2741 -2.2741 -2.2741 -2.2741 -1.9222 -1.3233 -1.3233 -1.3233 + -1.3233 -1.2396 -1.2396 -1.2396 -1.2396 -0.4065 -0.4065 -0.4065 + -0.4065 -0.0802 -0.0802 -0.0802 -0.0802 -0.0456 -0.0456 -0.0456 + -0.0456 0.2047 0.2047 0.2047 0.2047 0.6720 0.6720 0.6720 + 0.6720 + + the Fermi energy is 0.0346 ev + +! total energy = -1420.80447812 Ry + total all-electron energy = -17481.944615 Ry + estimated scf accuracy < 0.00000006 Ry + smearing contrib. (-TS) = -0.13080620 Ry + internal energy E=F+TS = -1420.67367192 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1539.53104474 Ry + hartree contribution = 796.58207833 Ry + xc contribution = -91.09072763 Ry + ewald contribution = 661.72892460 Ry + one-center paw contrib. = -1248.36290249 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 3.627E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01399766 + atom 2 type 1 force = -0.00000000 -0.00000015 0.01399782 + atom 3 type 1 force = 0.00000000 0.00000015 0.01399782 + atom 4 type 1 force = -0.00000015 0.00000000 0.01399782 + atom 5 type 1 force = -0.00000015 -0.00000015 0.01399785 + atom 6 type 1 force = -0.00000015 0.00000015 0.01399785 + atom 7 type 1 force = 0.00000015 -0.00000000 0.01399782 + atom 8 type 1 force = 0.00000015 -0.00000015 0.01399785 + atom 9 type 1 force = 0.00000015 0.00000015 0.01399785 + atom 10 type 1 force = -0.00000027 -0.00000027 -0.00688232 + atom 11 type 1 force = -0.00000010 0.00000000 -0.00688225 + atom 12 type 1 force = -0.00000027 0.00000027 -0.00688232 + atom 13 type 1 force = 0.00000000 -0.00000010 -0.00688225 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00688196 + atom 15 type 1 force = 0.00000000 0.00000010 -0.00688225 + atom 16 type 1 force = 0.00000027 -0.00000027 -0.00688232 + atom 17 type 1 force = 0.00000010 -0.00000000 -0.00688225 + atom 18 type 1 force = 0.00000027 0.00000027 -0.00688232 + atom 19 type 1 force = 0.00000000 0.00000000 0.00983220 + atom 20 type 1 force = 0.00000000 -0.00000002 0.00983376 + atom 21 type 1 force = 0.00000000 0.00000002 0.00983376 + atom 22 type 1 force = -0.00000002 0.00000000 0.00983376 + atom 23 type 1 force = 0.00000045 0.00000045 0.00983480 + atom 24 type 1 force = 0.00000045 -0.00000045 0.00983480 + atom 25 type 1 force = 0.00000002 0.00000000 0.00983376 + atom 26 type 1 force = -0.00000045 0.00000045 0.00983480 + atom 27 type 1 force = -0.00000045 -0.00000045 0.00983480 + atom 28 type 1 force = 0.00000071 0.00000071 -0.01694915 + atom 29 type 1 force = 0.00000071 -0.00000000 -0.01694989 + atom 30 type 1 force = 0.00000071 -0.00000071 -0.01694915 + atom 31 type 1 force = 0.00000000 0.00000071 -0.01694989 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01695041 + atom 33 type 1 force = -0.00000000 -0.00000071 -0.01694989 + atom 34 type 1 force = -0.00000071 0.00000071 -0.01694915 + atom 35 type 1 force = -0.00000071 0.00000000 -0.01694989 + atom 36 type 1 force = -0.00000071 -0.00000071 -0.01694915 + + Total force = 0.058788 Total SCF correction = 0.000257 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.7E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1420.8044781163 Ry + + new trust radius = 0.0169504090 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4325853677 0 0 1 +Al 0.0000000000 0.9999999976 1.4325820612 0 0 1 +Al 0.0000000000 1.9999999953 1.4325820612 0 0 1 +Al 0.9999999976 0.0000000000 1.4325820612 0 0 1 +Al 0.9999999976 0.9999999976 1.4325812964 0 0 1 +Al 0.9999999976 1.9999999953 1.4325812964 0 0 1 +Al 1.9999999953 0.0000000000 1.4325820612 0 0 1 +Al 1.9999999953 0.9999999976 1.4325812964 0 0 1 +Al 1.9999999953 1.9999999953 1.4325812964 0 0 1 +Al 0.4999999988 0.4999999988 2.1534842528 0 0 1 +Al 0.4999999988 1.4999999965 2.1534829279 0 0 1 +Al 0.4999999988 2.4999999941 2.1534842528 0 0 1 +Al 1.4999999965 0.4999999988 2.1534829279 0 0 1 +Al 1.4999999965 1.4999999965 2.1534850891 0 0 1 +Al 1.4999999965 2.4999999941 2.1534829279 0 0 1 +Al 2.4999999941 0.4999999988 2.1534842528 0 0 1 +Al 2.4999999941 1.4999999965 2.1534829279 0 0 1 +Al 2.4999999941 2.4999999941 2.1534842528 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.723E-05 0.000E+00 + + total cpu time spent up to now is 75.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.0 + + negative rho (up, down): 3.294E-05 0.000E+00 + + total cpu time spent up to now is 79.7 secs + + total energy = -1420.80788147 Ry + estimated scf accuracy < 0.00208516 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.93E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.740E-05 0.000E+00 + + total cpu time spent up to now is 83.0 secs + + total energy = -1420.80780345 Ry + estimated scf accuracy < 0.00066125 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.12E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.411E-05 0.000E+00 + + total cpu time spent up to now is 86.6 secs + + total energy = -1420.80787028 Ry + estimated scf accuracy < 0.00013431 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-07, avg # of iterations = 5.0 + + negative rho (up, down): 8.775E-06 0.000E+00 + + total cpu time spent up to now is 90.1 secs + + total energy = -1420.80788382 Ry + estimated scf accuracy < 0.00001409 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-08, avg # of iterations = 6.0 + + negative rho (up, down): 9.926E-06 0.000E+00 + + total cpu time spent up to now is 93.9 secs + + total energy = -1420.80787969 Ry + estimated scf accuracy < 0.00007090 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.328E-05 0.000E+00 + + total cpu time spent up to now is 97.5 secs + + total energy = -1420.80788346 Ry + estimated scf accuracy < 0.00000055 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.11E-10, avg # of iterations = 10.0 + + negative rho (up, down): 1.816E-05 0.000E+00 + + total cpu time spent up to now is 101.7 secs + + total energy = -1420.80788326 Ry + estimated scf accuracy < 0.00001048 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.11E-10, avg # of iterations = 7.0 + + negative rho (up, down): 2.142E-05 0.000E+00 + + total cpu time spent up to now is 105.5 secs + + total energy = -1420.80788354 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.641E-05 0.000E+00 + + total cpu time spent up to now is 108.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.3683 -9.1000 -8.3682 -8.3682 -8.3682 -8.3682 -7.1153 -7.1153 + -7.1153 -7.1153 -7.0364 -6.3977 -6.3977 -6.3977 -6.3977 -5.1604 + -5.1604 -5.1604 -5.1603 -5.0732 -5.0732 -5.0732 -5.0732 -4.2151 + -3.1399 -3.1399 -3.1399 -3.1399 -2.5391 -2.5391 -2.5391 -2.5391 + -2.2672 -2.2672 -2.2672 -2.2672 -1.9151 -1.3339 -1.3339 -1.3339 + -1.3339 -1.2420 -1.2420 -1.2420 -1.2420 -0.4004 -0.4004 -0.4004 + -0.4004 -0.0925 -0.0925 -0.0925 -0.0925 -0.0396 -0.0396 -0.0396 + -0.0396 0.2033 0.2033 0.2033 0.2033 0.6795 0.6795 0.6795 + 0.6795 + + the Fermi energy is 0.0347 ev + +! total energy = -1420.80788347 Ry + total all-electron energy = -17481.948020 Ry + estimated scf accuracy < 0.00000006 Ry + smearing contrib. (-TS) = -0.13243561 Ry + internal energy E=F+TS = -1420.67544786 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1541.31466683 Ry + hartree contribution = 797.49256012 Ry + xc contribution = -91.11245399 Ry + ewald contribution = 662.62429108 Ry + one-center paw contrib. = -1248.36517824 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 3.641E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01442293 + atom 2 type 1 force = 0.00000000 -0.00000006 0.01442242 + atom 3 type 1 force = -0.00000000 0.00000006 0.01442242 + atom 4 type 1 force = -0.00000006 0.00000000 0.01442242 + atom 5 type 1 force = 0.00000005 0.00000005 0.01442253 + atom 6 type 1 force = 0.00000005 -0.00000005 0.01442253 + atom 7 type 1 force = 0.00000006 -0.00000000 0.01442242 + atom 8 type 1 force = -0.00000005 0.00000005 0.01442253 + atom 9 type 1 force = -0.00000005 -0.00000005 0.01442253 + atom 10 type 1 force = -0.00000036 -0.00000036 -0.00701255 + atom 11 type 1 force = -0.00000004 0.00000000 -0.00701249 + atom 12 type 1 force = -0.00000036 0.00000036 -0.00701255 + atom 13 type 1 force = 0.00000000 -0.00000004 -0.00701249 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00701300 + atom 15 type 1 force = -0.00000000 0.00000004 -0.00701249 + atom 16 type 1 force = 0.00000036 -0.00000036 -0.00701255 + atom 17 type 1 force = 0.00000004 0.00000000 -0.00701249 + atom 18 type 1 force = 0.00000036 0.00000036 -0.00701255 + atom 19 type 1 force = 0.00000000 0.00000000 0.00922010 + atom 20 type 1 force = 0.00000000 0.00000014 0.00922219 + atom 21 type 1 force = 0.00000000 -0.00000014 0.00922219 + atom 22 type 1 force = 0.00000014 0.00000000 0.00922219 + atom 23 type 1 force = -0.00000018 -0.00000018 0.00922260 + atom 24 type 1 force = -0.00000018 0.00000018 0.00922260 + atom 25 type 1 force = -0.00000014 0.00000000 0.00922219 + atom 26 type 1 force = 0.00000018 -0.00000018 0.00922260 + atom 27 type 1 force = 0.00000018 0.00000018 0.00922260 + atom 28 type 1 force = 0.00000032 0.00000032 -0.01663227 + atom 29 type 1 force = -0.00000069 -0.00000000 -0.01663207 + atom 30 type 1 force = 0.00000032 -0.00000032 -0.01663227 + atom 31 type 1 force = 0.00000000 -0.00000069 -0.01663207 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01663147 + atom 33 type 1 force = 0.00000000 0.00000069 -0.01663207 + atom 34 type 1 force = -0.00000032 0.00000032 -0.01663227 + atom 35 type 1 force = 0.00000069 -0.00000000 -0.01663207 + atom 36 type 1 force = -0.00000032 -0.00000032 -0.01663227 + + Total force = 0.057053 Total SCF correction = 0.000206 + Energy error = 3.4E-03 Ry + Gradient error = 1.7E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1420.8044781163 Ry + energy new = -1420.8078834688 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.824 + new trust radius = 0.0186454500 bohr + new conv_thr = 0.0000000166 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4345018231 0 0 1 +Al 0.0000000000 0.9999999976 1.4344989499 0 0 1 +Al 0.0000000000 1.9999999953 1.4344989499 0 0 1 +Al 0.9999999976 0.0000000000 1.4344989499 0 0 1 +Al 0.9999999976 0.9999999976 1.4344982725 0 0 1 +Al 0.9999999976 1.9999999953 1.4344982725 0 0 1 +Al 1.9999999953 0.0000000000 1.4344989499 0 0 1 +Al 1.9999999953 0.9999999976 1.4344982725 0 0 1 +Al 1.9999999953 1.9999999953 1.4344982725 0 0 1 +Al 0.4999999988 0.4999999988 2.1500278151 0 0 1 +Al 0.4999999988 1.4999999965 2.1500265305 0 0 1 +Al 0.4999999988 2.4999999941 2.1500278151 0 0 1 +Al 1.4999999965 0.4999999988 2.1500265305 0 0 1 +Al 1.4999999965 1.4999999965 2.1500288151 0 0 1 +Al 1.4999999965 2.4999999941 2.1500265305 0 0 1 +Al 2.4999999941 0.4999999988 2.1500278151 0 0 1 +Al 2.4999999941 1.4999999965 2.1500265305 0 0 1 +Al 2.4999999941 2.4999999941 2.1500278151 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.738E-05 0.000E+00 + + total cpu time spent up to now is 112.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.0 + + negative rho (up, down): 2.880E-05 0.000E+00 + + total cpu time spent up to now is 116.5 secs + + total energy = -1420.81142637 Ry + estimated scf accuracy < 0.00270863 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.51E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.541E-05 0.000E+00 + + total cpu time spent up to now is 119.9 secs + + total energy = -1420.81139498 Ry + estimated scf accuracy < 0.00051038 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.73E-07, avg # of iterations = 8.0 + + negative rho (up, down): 1.268E-05 0.000E+00 + + total cpu time spent up to now is 123.6 secs + + total energy = -1420.81145664 Ry + estimated scf accuracy < 0.00017562 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-07, avg # of iterations = 5.0 + + negative rho (up, down): 8.712E-06 0.000E+00 + + total cpu time spent up to now is 127.2 secs + + total energy = -1420.81147195 Ry + estimated scf accuracy < 0.00004096 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-08, avg # of iterations = 2.0 + + negative rho (up, down): 9.907E-06 0.000E+00 + + total cpu time spent up to now is 130.6 secs + + total energy = -1420.81146522 Ry + estimated scf accuracy < 0.00008465 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-08, avg # of iterations = 5.0 + + negative rho (up, down): 1.484E-05 0.000E+00 + + total cpu time spent up to now is 134.2 secs + + total energy = -1420.81147124 Ry + estimated scf accuracy < 0.00000242 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.24E-09, avg # of iterations = 7.0 + + negative rho (up, down): 1.986E-05 0.000E+00 + + total cpu time spent up to now is 137.9 secs + + total energy = -1420.81147130 Ry + estimated scf accuracy < 0.00000739 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.24E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.180E-05 0.000E+00 + + total cpu time spent up to now is 141.3 secs + + total energy = -1420.81147155 Ry + estimated scf accuracy < 0.00000044 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.07E-10, avg # of iterations = 5.0 + + negative rho (up, down): 2.494E-05 0.000E+00 + + total cpu time spent up to now is 144.8 secs + + total energy = -1420.81147159 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.50E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.423E-05 0.000E+00 + + total cpu time spent up to now is 148.2 secs + + total energy = -1420.81147155 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-10, avg # of iterations = 6.0 + + negative rho (up, down): 3.415E-05 0.000E+00 + + total cpu time spent up to now is 151.9 secs + + total energy = -1420.81147158 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.74E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.458E-05 0.000E+00 + + total cpu time spent up to now is 155.3 secs + + total energy = -1420.81147158 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.74E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.452E-05 0.000E+00 + + total cpu time spent up to now is 158.7 secs + + total energy = -1420.81147158 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.74E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.396E-05 0.000E+00 + + total cpu time spent up to now is 162.1 secs + + total energy = -1420.81147158 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.74E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.476E-05 0.000E+00 + + total cpu time spent up to now is 165.5 secs + + total energy = -1420.81147157 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.74E-11, avg # of iterations = 1.0 + + negative rho (up, down): 3.563E-05 0.000E+00 + + total cpu time spent up to now is 168.8 secs + + total energy = -1420.81147157 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.91E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.654E-05 0.000E+00 + + total cpu time spent up to now is 171.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.3699 -9.1096 -8.3699 -8.3699 -8.3699 -8.3699 -7.1251 -7.1251 + -7.1251 -7.1251 -7.0268 -6.3994 -6.3994 -6.3994 -6.3994 -5.1703 + -5.1703 -5.1703 -5.1703 -5.0637 -5.0637 -5.0637 -5.0637 -4.2064 + -3.1304 -3.1304 -3.1304 -3.1304 -2.5407 -2.5407 -2.5407 -2.5407 + -2.2587 -2.2587 -2.2587 -2.2587 -1.9063 -1.3441 -1.3441 -1.3441 + -1.3441 -1.2440 -1.2440 -1.2440 -1.2440 -0.3928 -0.3928 -0.3928 + -0.3928 -0.1047 -0.1047 -0.1047 -0.1047 -0.0319 -0.0319 -0.0319 + -0.0319 0.2026 0.2026 0.2026 0.2026 0.6887 0.6887 0.6887 + 0.6887 + + the Fermi energy is 0.0358 ev + +! total energy = -1420.81147156 Ry + total all-electron energy = -17481.951609 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.13408340 Ry + internal energy E=F+TS = -1420.67738816 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1543.28540692 Ry + hartree contribution = 798.49098074 Ry + xc contribution = -91.13657422 Ry + ewald contribution = 663.62144766 Ry + one-center paw contrib. = -1248.36783542 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 3.654E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01487200 + atom 2 type 1 force = -0.00000000 0.00000033 0.01487144 + atom 3 type 1 force = 0.00000000 -0.00000033 0.01487144 + atom 4 type 1 force = 0.00000033 -0.00000000 0.01487144 + atom 5 type 1 force = 0.00000001 0.00000001 0.01487160 + atom 6 type 1 force = 0.00000001 -0.00000001 0.01487160 + atom 7 type 1 force = -0.00000033 0.00000000 0.01487144 + atom 8 type 1 force = -0.00000001 0.00000001 0.01487160 + atom 9 type 1 force = -0.00000001 -0.00000001 0.01487160 + atom 10 type 1 force = -0.00000033 -0.00000033 -0.00716407 + atom 11 type 1 force = 0.00000031 -0.00000000 -0.00716447 + atom 12 type 1 force = -0.00000033 0.00000033 -0.00716407 + atom 13 type 1 force = 0.00000000 0.00000031 -0.00716447 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00716399 + atom 15 type 1 force = 0.00000000 -0.00000031 -0.00716447 + atom 16 type 1 force = 0.00000033 -0.00000033 -0.00716407 + atom 17 type 1 force = -0.00000031 0.00000000 -0.00716447 + atom 18 type 1 force = 0.00000033 0.00000033 -0.00716407 + atom 19 type 1 force = 0.00000000 0.00000000 0.00855253 + atom 20 type 1 force = 0.00000000 -0.00000043 0.00855404 + atom 21 type 1 force = -0.00000000 0.00000043 0.00855404 + atom 22 type 1 force = -0.00000043 -0.00000000 0.00855404 + atom 23 type 1 force = 0.00000011 0.00000011 0.00855380 + atom 24 type 1 force = 0.00000011 -0.00000011 0.00855380 + atom 25 type 1 force = 0.00000043 0.00000000 0.00855404 + atom 26 type 1 force = -0.00000011 0.00000011 0.00855380 + atom 27 type 1 force = -0.00000011 -0.00000011 0.00855380 + atom 28 type 1 force = 0.00000002 0.00000002 -0.01626108 + atom 29 type 1 force = 0.00000003 0.00000000 -0.01626108 + atom 30 type 1 force = 0.00000002 -0.00000002 -0.01626108 + atom 31 type 1 force = 0.00000000 0.00000003 -0.01626108 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01626129 + atom 33 type 1 force = 0.00000000 -0.00000003 -0.01626108 + atom 34 type 1 force = -0.00000002 0.00000002 -0.01626108 + atom 35 type 1 force = -0.00000003 0.00000000 -0.01626108 + atom 36 type 1 force = -0.00000002 -0.00000002 -0.01626108 + + Total force = 0.055121 Total SCF correction = 0.000120 + Energy error = 3.6E-03 Ry + Gradient error = 1.6E-02 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1420.8078834688 Ry + energy new = -1420.8114715634 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0279681749 bohr + new conv_thr = 0.0000000163 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4372536111 0 0 1 +Al 0.0000000000 0.9999999976 1.4372512490 0 0 1 +Al 0.0000000000 1.9999999953 1.4372512490 0 0 1 +Al 0.9999999976 0.0000000000 1.4372512490 0 0 1 +Al 0.9999999976 0.9999999976 1.4372505292 0 0 1 +Al 0.9999999976 1.9999999953 1.4372505292 0 0 1 +Al 1.9999999953 0.0000000000 1.4372512490 0 0 1 +Al 1.9999999953 0.9999999976 1.4372505292 0 0 1 +Al 1.9999999953 1.9999999953 1.4372505292 0 0 1 +Al 0.4999999988 0.4999999988 2.1448431740 0 0 1 +Al 0.4999999988 1.4999999965 2.1448418984 0 0 1 +Al 0.4999999988 2.4999999941 2.1448431740 0 0 1 +Al 1.4999999965 0.4999999988 2.1448418984 0 0 1 +Al 1.4999999965 1.4999999965 2.1448441585 0 0 1 +Al 1.4999999965 2.4999999941 2.1448418984 0 0 1 +Al 2.4999999941 0.4999999988 2.1448431740 0 0 1 +Al 2.4999999941 1.4999999965 2.1448418984 0 0 1 +Al 2.4999999941 2.4999999941 2.1448431740 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.830E-05 0.000E+00 + + total cpu time spent up to now is 175.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 10.0 + + negative rho (up, down): 2.261E-05 0.000E+00 + + total cpu time spent up to now is 179.9 secs + + total energy = -1420.81655209 Ry + estimated scf accuracy < 0.00499972 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.63E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.872E-06 0.000E+00 + + total cpu time spent up to now is 183.3 secs + + total energy = -1420.81635978 Ry + estimated scf accuracy < 0.00138637 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-06, avg # of iterations = 6.0 + + negative rho (up, down): 4.770E-06 0.000E+00 + + total cpu time spent up to now is 186.9 secs + + total energy = -1420.81652748 Ry + estimated scf accuracy < 0.00043266 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.01E-07, avg # of iterations = 5.0 + + negative rho (up, down): 2.129E-06 0.000E+00 + + total cpu time spent up to now is 190.5 secs + + total energy = -1420.81656216 Ry + estimated scf accuracy < 0.00003358 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-08, avg # of iterations = 8.0 + + negative rho (up, down): 2.513E-06 0.000E+00 + + total cpu time spent up to now is 194.3 secs + + total energy = -1420.81655924 Ry + estimated scf accuracy < 0.00020414 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-08, avg # of iterations = 3.0 + + negative rho (up, down): 4.704E-06 0.000E+00 + + total cpu time spent up to now is 197.7 secs + + total energy = -1420.81655982 Ry + estimated scf accuracy < 0.00003758 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.11E-08, avg # of iterations = 6.0 + + negative rho (up, down): 8.071E-06 0.000E+00 + + total cpu time spent up to now is 201.2 secs + + total energy = -1420.81656337 Ry + estimated scf accuracy < 0.00000464 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.149E-05 0.000E+00 + + total cpu time spent up to now is 204.9 secs + + total energy = -1420.81656282 Ry + estimated scf accuracy < 0.00001536 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.668E-05 0.000E+00 + + total cpu time spent up to now is 208.5 secs + + total energy = -1420.81656346 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-10, avg # of iterations = 6.0 + + negative rho (up, down): 2.434E-05 0.000E+00 + + total cpu time spent up to now is 212.2 secs + + total energy = -1420.81656353 Ry + estimated scf accuracy < 0.00000062 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-10, avg # of iterations = 1.0 + + negative rho (up, down): 3.467E-05 0.000E+00 + + total cpu time spent up to now is 215.6 secs + + total energy = -1420.81656349 Ry + estimated scf accuracy < 0.00000056 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.623E-05 0.000E+00 + + total cpu time spent up to now is 219.4 secs + + total energy = -1420.81656350 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.71E-11, avg # of iterations = 6.0 + + negative rho (up, down): 3.662E-05 0.000E+00 + + total cpu time spent up to now is 222.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.3732 -9.1237 -8.3732 -8.3732 -8.3732 -8.3732 -7.1393 -7.1393 + -7.1393 -7.1393 -7.0130 -6.4027 -6.4027 -6.4027 -6.4027 -5.1849 + -5.1849 -5.1849 -5.1849 -5.0500 -5.0500 -5.0500 -5.0500 -4.1936 + -3.1168 -3.1168 -3.1168 -3.1168 -2.5443 -2.5443 -2.5443 -2.5443 + -2.2461 -2.2461 -2.2461 -2.2461 -1.8931 -1.3592 -1.3592 -1.3592 + -1.3592 -1.2481 -1.2481 -1.2481 -1.2481 -0.3820 -0.3820 -0.3820 + -0.3820 -0.1227 -0.1227 -0.1227 -0.1227 -0.0204 -0.0204 -0.0204 + -0.0204 0.2011 0.2011 0.2011 0.2011 0.7018 0.7018 0.7018 + 0.7018 + + the Fermi energy is 0.0373 ev + +! total energy = -1420.81656350 Ry + total all-electron energy = -17481.956700 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.13634857 Ry + internal energy E=F+TS = -1420.68021493 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1546.28515780 Ry + hartree contribution = 800.01615044 Ry + xc contribution = -91.17388204 Ry + ewald contribution = 665.13490870 Ry + one-center paw contrib. = -1248.37223423 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 3.662E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01556957 + atom 2 type 1 force = -0.00000000 0.00000025 0.01556898 + atom 3 type 1 force = 0.00000000 -0.00000025 0.01556898 + atom 4 type 1 force = 0.00000025 0.00000000 0.01556898 + atom 5 type 1 force = 0.00000014 0.00000014 0.01556878 + atom 6 type 1 force = 0.00000014 -0.00000014 0.01556878 + atom 7 type 1 force = -0.00000025 -0.00000000 0.01556898 + atom 8 type 1 force = -0.00000014 0.00000014 0.01556878 + atom 9 type 1 force = -0.00000014 -0.00000014 0.01556878 + atom 10 type 1 force = -0.00000030 -0.00000030 -0.00742216 + atom 11 type 1 force = -0.00000040 0.00000000 -0.00742219 + atom 12 type 1 force = -0.00000030 0.00000030 -0.00742216 + atom 13 type 1 force = -0.00000000 -0.00000040 -0.00742219 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00742193 + atom 15 type 1 force = 0.00000000 0.00000040 -0.00742219 + atom 16 type 1 force = 0.00000030 -0.00000030 -0.00742216 + atom 17 type 1 force = 0.00000040 0.00000000 -0.00742219 + atom 18 type 1 force = 0.00000030 0.00000030 -0.00742216 + atom 19 type 1 force = 0.00000000 0.00000000 0.00750647 + atom 20 type 1 force = -0.00000000 -0.00000017 0.00750732 + atom 21 type 1 force = -0.00000000 0.00000017 0.00750732 + atom 22 type 1 force = -0.00000017 -0.00000000 0.00750732 + atom 23 type 1 force = -0.00000008 -0.00000008 0.00750748 + atom 24 type 1 force = -0.00000008 0.00000008 0.00750748 + atom 25 type 1 force = 0.00000017 0.00000000 0.00750732 + atom 26 type 1 force = 0.00000008 -0.00000008 0.00750748 + atom 27 type 1 force = 0.00000008 0.00000008 0.00750748 + atom 28 type 1 force = 0.00000046 0.00000046 -0.01565399 + atom 29 type 1 force = 0.00000040 -0.00000000 -0.01565423 + atom 30 type 1 force = 0.00000046 -0.00000046 -0.01565399 + atom 31 type 1 force = 0.00000000 0.00000040 -0.01565423 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01565413 + atom 33 type 1 force = -0.00000000 -0.00000040 -0.01565423 + atom 34 type 1 force = -0.00000046 0.00000046 -0.01565399 + atom 35 type 1 force = -0.00000040 0.00000000 -0.01565423 + atom 36 type 1 force = -0.00000046 -0.00000046 -0.01565399 + + Total force = 0.052084 Total SCF correction = 0.000128 + Energy error = 5.1E-03 Ry + Gradient error = 1.6E-02 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1420.8114715634 Ry + energy new = -1420.8165634965 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0419522624 bohr + new conv_thr = 0.0000000157 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4411365628 0 0 1 +Al 0.0000000000 0.9999999976 1.4411347682 0 0 1 +Al 0.0000000000 1.9999999953 1.4411347682 0 0 1 +Al 0.9999999976 0.0000000000 1.4411347682 0 0 1 +Al 0.9999999976 0.9999999976 1.4411341241 0 0 1 +Al 0.9999999976 1.9999999953 1.4411341241 0 0 1 +Al 1.9999999953 0.0000000000 1.4411347682 0 0 1 +Al 1.9999999953 0.9999999976 1.4411341241 0 0 1 +Al 1.9999999953 1.9999999953 1.4411341241 0 0 1 +Al 0.4999999988 0.4999999988 2.1370662490 0 0 1 +Al 0.4999999988 1.4999999965 2.1370649134 0 0 1 +Al 0.4999999988 2.4999999941 2.1370662490 0 0 1 +Al 1.4999999965 0.4999999988 2.1370649134 0 0 1 +Al 1.4999999965 1.4999999965 2.1370672490 0 0 1 +Al 1.4999999965 2.4999999941 2.1370649134 0 0 1 +Al 2.4999999941 0.4999999988 2.1370662490 0 0 1 +Al 2.4999999941 1.4999999965 2.1370649134 0 0 1 +Al 2.4999999941 2.4999999941 2.1370662490 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.182E-05 0.000E+00 + + total cpu time spent up to now is 227.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 11.0 + + negative rho (up, down): 1.409E-05 0.000E+00 + + total cpu time spent up to now is 232.4 secs + + total energy = -1420.82355713 Ry + estimated scf accuracy < 0.00990804 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.17E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.002E-06 0.000E+00 + + total cpu time spent up to now is 236.0 secs + + total energy = -1420.82314031 Ry + estimated scf accuracy < 0.00280837 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.60E-06, avg # of iterations = 6.0 + + negative rho (up, down): 5.648E-07 0.000E+00 + + total cpu time spent up to now is 240.1 secs + + total energy = -1420.82350325 Ry + estimated scf accuracy < 0.00052703 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.88E-07, avg # of iterations = 4.0 + + negative rho (up, down): 2.364E-07 0.000E+00 + + total cpu time spent up to now is 244.0 secs + + total energy = -1420.82351692 Ry + estimated scf accuracy < 0.00011687 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.08E-07, avg # of iterations = 8.0 + + negative rho (up, down): 2.095E-07 0.000E+00 + + total cpu time spent up to now is 248.4 secs + + total energy = -1420.82353041 Ry + estimated scf accuracy < 0.00028180 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.08E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.844E-07 0.000E+00 + + total cpu time spent up to now is 252.2 secs + + total energy = -1420.82353373 Ry + estimated scf accuracy < 0.00004184 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.87E-08, avg # of iterations = 8.0 + + negative rho (up, down): 1.529E-06 0.000E+00 + + total cpu time spent up to now is 256.5 secs + + total energy = -1420.82354079 Ry + estimated scf accuracy < 0.00001348 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-08, avg # of iterations = 1.0 + + negative rho (up, down): 2.917E-06 0.000E+00 + + total cpu time spent up to now is 260.2 secs + + total energy = -1420.82354061 Ry + estimated scf accuracy < 0.00001295 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-08, avg # of iterations = 1.0 + + negative rho (up, down): 2.403E-05 0.000E+00 + + total cpu time spent up to now is 264.0 secs + + total energy = -1420.82354027 Ry + estimated scf accuracy < 0.00000644 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.96E-09, avg # of iterations = 6.0 + + negative rho (up, down): 2.437E-05 0.000E+00 + + total cpu time spent up to now is 267.9 secs + + total energy = -1420.82354079 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.44E-11, avg # of iterations = 11.0 + + negative rho (up, down): 2.360E-05 0.000E+00 + + total cpu time spent up to now is 272.7 secs + + total energy = -1420.82354087 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.44E-11, avg # of iterations = 7.0 + + negative rho (up, down): 2.800E-05 0.000E+00 + + total cpu time spent up to now is 276.9 secs + + total energy = -1420.82354080 Ry + estimated scf accuracy < 0.00000040 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.44E-11, avg # of iterations = 7.0 + + negative rho (up, down): 3.651E-05 0.000E+00 + + total cpu time spent up to now is 280.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.3787 -9.1431 -8.3788 -8.3788 -8.3788 -8.3788 -7.1590 -7.1590 + -7.1590 -7.1590 -6.9924 -6.4085 -6.4085 -6.4085 -6.4085 -5.2051 + -5.2051 -5.2051 -5.2051 -5.0296 -5.0296 -5.0296 -5.0296 -4.1741 + -3.0966 -3.0966 -3.0966 -3.0966 -2.5505 -2.5505 -2.5505 -2.5505 + -2.2269 -2.2269 -2.2269 -2.2269 -1.8723 -1.3801 -1.3801 -1.3801 + -1.3801 -1.2555 -1.2555 -1.2555 -1.2555 -0.3661 -0.3661 -0.3661 + -0.3661 -0.1478 -0.1478 -0.1478 -0.1478 -0.0021 -0.0021 -0.0021 + -0.0021 0.1988 0.1988 0.1988 0.1988 0.7214 0.7214 0.7214 + 0.7214 + + the Fermi energy is 0.0402 ev + +! total energy = -1420.82354087 Ry + total all-electron energy = -17481.963678 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.13926304 Ry + internal energy E=F+TS = -1420.68427783 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1550.85464406 Ry + hartree contribution = 802.34114075 Ry + xc contribution = -91.23180239 Ry + ewald contribution = 667.44069079 Ry + one-center paw contrib. = -1248.37966292 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 3.651E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01662255 + atom 2 type 1 force = 0.00000000 -0.00000011 0.01662238 + atom 3 type 1 force = -0.00000000 0.00000011 0.01662238 + atom 4 type 1 force = -0.00000011 0.00000000 0.01662238 + atom 5 type 1 force = -0.00000006 -0.00000006 0.01662245 + atom 6 type 1 force = -0.00000006 0.00000006 0.01662245 + atom 7 type 1 force = 0.00000011 0.00000000 0.01662238 + atom 8 type 1 force = 0.00000006 -0.00000006 0.01662245 + atom 9 type 1 force = 0.00000006 0.00000006 0.01662245 + atom 10 type 1 force = -0.00000032 -0.00000032 -0.00784691 + atom 11 type 1 force = -0.00000019 -0.00000000 -0.00784680 + atom 12 type 1 force = -0.00000032 0.00000032 -0.00784691 + atom 13 type 1 force = 0.00000000 -0.00000019 -0.00784680 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00784673 + atom 15 type 1 force = -0.00000000 0.00000019 -0.00784680 + atom 16 type 1 force = 0.00000032 -0.00000032 -0.00784691 + atom 17 type 1 force = 0.00000019 0.00000000 -0.00784680 + atom 18 type 1 force = 0.00000032 0.00000032 -0.00784691 + atom 19 type 1 force = 0.00000000 0.00000000 0.00582264 + atom 20 type 1 force = 0.00000000 -0.00000003 0.00582337 + atom 21 type 1 force = 0.00000000 0.00000003 0.00582337 + atom 22 type 1 force = -0.00000003 0.00000000 0.00582337 + atom 23 type 1 force = 0.00000019 0.00000019 0.00582380 + atom 24 type 1 force = 0.00000019 -0.00000019 0.00582380 + atom 25 type 1 force = 0.00000003 0.00000000 0.00582337 + atom 26 type 1 force = -0.00000019 0.00000019 0.00582380 + atom 27 type 1 force = -0.00000019 -0.00000019 0.00582380 + atom 28 type 1 force = 0.00000013 0.00000013 -0.01459902 + atom 29 type 1 force = 0.00000017 -0.00000000 -0.01459899 + atom 30 type 1 force = 0.00000013 -0.00000013 -0.01459902 + atom 31 type 1 force = 0.00000000 0.00000017 -0.01459899 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01459956 + atom 33 type 1 force = 0.00000000 -0.00000017 -0.01459899 + atom 34 type 1 force = -0.00000013 0.00000013 -0.01459902 + atom 35 type 1 force = -0.00000017 0.00000000 -0.01459899 + atom 36 type 1 force = -0.00000013 -0.00000013 -0.01459902 + + Total force = 0.047153 Total SCF correction = 0.000121 + Energy error = 7.0E-03 Ry + Gradient error = 1.5E-02 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1420.8165634965 Ry + energy new = -1420.8235408727 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0629283936 bohr + new conv_thr = 0.0000000146 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999962 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999962 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999962 1.4999999962 0.7071067672 0 0 0 +Al 1.4999999962 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999962 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al 0.0000000000 0.0000000000 1.4450964602 0 0 1 +Al 0.0000000000 0.9999999974 1.4450952966 0 0 1 +Al 0.0000000000 1.9999999949 1.4450952966 0 0 1 +Al 0.9999999974 0.0000000000 1.4450952966 0 0 1 +Al 0.9999999974 0.9999999974 1.4450953187 0 0 1 +Al 0.9999999974 1.9999999949 1.4450953187 0 0 1 +Al 1.9999999949 0.0000000000 1.4450952966 0 0 1 +Al 1.9999999949 0.9999999974 1.4450953187 0 0 1 +Al 1.9999999949 1.9999999949 1.4450953187 0 0 1 +Al 0.4999999987 0.4999999987 2.1254011879 0 0 1 +Al 0.4999999987 1.4999999962 2.1254000786 0 0 1 +Al 0.4999999987 2.4999999936 2.1254011879 0 0 1 +Al 1.4999999962 0.4999999987 2.1254000786 0 0 1 +Al 1.4999999962 1.4999999962 2.1254017716 0 0 1 +Al 1.4999999962 2.4999999936 2.1254000786 0 0 1 +Al 2.4999999936 0.4999999987 2.1254011879 0 0 1 +Al 2.4999999936 1.4999999962 2.1254000786 0 0 1 +Al 2.4999999936 2.4999999936 2.1254011879 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.229E-05 0.000E+00 + + total cpu time spent up to now is 284.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.0 + + negative rho (up, down): 7.350E-06 0.000E+00 + + total cpu time spent up to now is 289.9 secs + + total energy = -1420.83222783 Ry + estimated scf accuracy < 0.01707345 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.145E-07 0.000E+00 + + total cpu time spent up to now is 293.8 secs + + total energy = -1420.83159385 Ry + estimated scf accuracy < 0.00460196 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.26E-06, avg # of iterations = 7.0 + + negative rho (up, down): 1.073E-07 0.000E+00 + + total cpu time spent up to now is 297.8 secs + + total energy = -1420.83219560 Ry + estimated scf accuracy < 0.00056628 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.24E-07, avg # of iterations = 5.0 + + negative rho (up, down): 6.157E-08 0.000E+00 + + total cpu time spent up to now is 301.9 secs + + total energy = -1420.83227145 Ry + estimated scf accuracy < 0.00083747 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.24E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.560E-06 0.000E+00 + + total cpu time spent up to now is 305.6 secs + + total energy = -1420.83224271 Ry + estimated scf accuracy < 0.00113159 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.24E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.539E-05 0.000E+00 + + total cpu time spent up to now is 309.4 secs + + total energy = -1420.83214255 Ry + estimated scf accuracy < 0.00053250 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.93E-07, avg # of iterations = 8.0 + + negative rho (up, down): 6.662E-07 0.000E+00 + + total cpu time spent up to now is 313.6 secs + + total energy = -1420.83224599 Ry + estimated scf accuracy < 0.00173492 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.93E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.128E-08 0.000E+00 + + total cpu time spent up to now is 317.2 secs + + total energy = -1420.83219851 Ry + estimated scf accuracy < 0.00088840 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.93E-07, avg # of iterations = 6.0 + + negative rho (up, down): 6.852E-08 0.000E+00 + + total cpu time spent up to now is 321.1 secs + + total energy = -1420.83222581 Ry + estimated scf accuracy < 0.00012886 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 6.0 + + negative rho (up, down): 1.380E-07 0.000E+00 + + total cpu time spent up to now is 325.2 secs + + total energy = -1420.83223151 Ry + estimated scf accuracy < 0.00013443 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.541E-07 0.000E+00 + + total cpu time spent up to now is 328.9 secs + + total energy = -1420.83222657 Ry + estimated scf accuracy < 0.00015346 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.255E-06 0.000E+00 + + total cpu time spent up to now is 332.8 secs + + total energy = -1420.83222305 Ry + estimated scf accuracy < 0.00007330 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.79E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.242E-06 0.000E+00 + + total cpu time spent up to now is 336.5 secs + + total energy = -1420.83222583 Ry + estimated scf accuracy < 0.00002161 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.00E-08, avg # of iterations = 2.0 + + negative rho (up, down): 7.407E-06 0.000E+00 + + total cpu time spent up to now is 340.4 secs + + total energy = -1420.83222536 Ry + estimated scf accuracy < 0.00002624 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.00E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.687E-05 0.000E+00 + + total cpu time spent up to now is 344.2 secs + + total energy = -1420.83222370 Ry + estimated scf accuracy < 0.00001481 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.37E-08, avg # of iterations = 6.0 + + negative rho (up, down): 1.467E-05 0.000E+00 + + total cpu time spent up to now is 348.5 secs + + total energy = -1420.83222551 Ry + estimated scf accuracy < 0.00000368 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.40E-09, avg # of iterations = 5.0 + + negative rho (up, down): 1.941E-05 0.000E+00 + + total cpu time spent up to now is 352.4 secs + + total energy = -1420.83222593 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-10, avg # of iterations = 8.0 + + negative rho (up, down): 2.614E-05 0.000E+00 + + total cpu time spent up to now is 356.7 secs + + total energy = -1420.83222601 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-10, avg # of iterations = 6.0 + + negative rho (up, down): 3.483E-05 0.000E+00 + + total cpu time spent up to now is 360.7 secs + + total energy = -1420.83222602 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.03E-11, avg # of iterations = 6.0 + + negative rho (up, down): 3.639E-05 0.000E+00 + + total cpu time spent up to now is 363.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.3899 -9.1656 -8.3901 -8.3901 -8.3901 -8.3901 -7.1819 -7.1819 + -7.1819 -7.1819 -6.9645 -6.4203 -6.4203 -6.4203 -6.4203 -5.2287 + -5.2287 -5.2287 -5.2287 -5.0021 -5.0021 -5.0021 -5.0021 -4.1442 + -3.0695 -3.0695 -3.0695 -3.0695 -2.5635 -2.5635 -2.5635 -2.5635 + -2.1975 -2.1975 -2.1975 -2.1975 -1.8396 -1.4045 -1.4045 -1.4045 + -1.4045 -1.2707 -1.2707 -1.2707 -1.2707 -0.3432 -0.3432 -0.3432 + -0.3432 -0.1779 -0.1779 -0.1779 -0.1779 0.0274 0.0274 0.0274 + 0.0274 0.1943 0.1943 0.1943 0.1943 0.7480 0.7480 0.7480 + 0.7480 + + the Fermi energy is 0.0465 ev + +! total energy = -1420.83222600 Ry + total all-electron energy = -17481.972363 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.14307968 Ry + internal energy E=F+TS = -1420.68914632 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1558.17366813 Ry + hartree contribution = 806.06107442 Ry + xc contribution = -91.32054807 Ry + ewald contribution = 671.13617041 Ry + one-center paw contrib. = -1248.39217495 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 3.639E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01812578 + atom 2 type 1 force = 0.00000000 -0.00000037 0.01812572 + atom 3 type 1 force = 0.00000000 0.00000037 0.01812572 + atom 4 type 1 force = -0.00000037 0.00000000 0.01812572 + atom 5 type 1 force = 0.00000014 0.00000014 0.01812568 + atom 6 type 1 force = 0.00000014 -0.00000014 0.01812568 + atom 7 type 1 force = 0.00000037 0.00000000 0.01812572 + atom 8 type 1 force = -0.00000014 0.00000014 0.01812568 + atom 9 type 1 force = -0.00000014 -0.00000014 0.01812568 + atom 10 type 1 force = -0.00000032 -0.00000032 -0.00854183 + atom 11 type 1 force = 0.00000012 0.00000000 -0.00854203 + atom 12 type 1 force = -0.00000032 0.00000032 -0.00854183 + atom 13 type 1 force = -0.00000000 0.00000012 -0.00854203 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00854201 + atom 15 type 1 force = 0.00000000 -0.00000012 -0.00854203 + atom 16 type 1 force = 0.00000032 -0.00000032 -0.00854183 + atom 17 type 1 force = -0.00000012 -0.00000000 -0.00854203 + atom 18 type 1 force = 0.00000032 0.00000032 -0.00854183 + atom 19 type 1 force = 0.00000000 0.00000000 0.00329319 + atom 20 type 1 force = -0.00000000 -0.00000046 0.00329399 + atom 21 type 1 force = 0.00000000 0.00000046 0.00329399 + atom 22 type 1 force = -0.00000046 0.00000000 0.00329399 + atom 23 type 1 force = -0.00000013 -0.00000013 0.00329389 + atom 24 type 1 force = -0.00000013 0.00000013 0.00329389 + atom 25 type 1 force = 0.00000046 0.00000000 0.00329399 + atom 26 type 1 force = 0.00000013 -0.00000013 0.00329389 + atom 27 type 1 force = 0.00000013 0.00000013 0.00329389 + atom 28 type 1 force = 0.00000059 0.00000059 -0.01287773 + atom 29 type 1 force = 0.00000009 -0.00000000 -0.01287742 + atom 30 type 1 force = 0.00000059 -0.00000059 -0.01287773 + atom 31 type 1 force = 0.00000000 0.00000009 -0.01287742 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01287800 + atom 33 type 1 force = 0.00000000 -0.00000009 -0.01287742 + atom 34 type 1 force = -0.00000059 0.00000059 -0.01287773 + atom 35 type 1 force = -0.00000009 0.00000000 -0.01287742 + atom 36 type 1 force = -0.00000059 -0.00000059 -0.01287773 + + Total force = 0.039877 Total SCF correction = 0.000170 + Energy error = 8.7E-03 Ry + Gradient error = 1.3E-02 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1420.8235408727 Ry + energy new = -1420.8322259964 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0943925904 bohr + new conv_thr = 0.0000000129 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999949 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999899 0.0000000000 0 0 0 +Al 0.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999949 0.9999999949 0.0000000000 0 0 0 +Al 0.9999999949 1.9999999899 0.0000000000 0 0 0 +Al 1.9999999899 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999899 0.9999999949 0.0000000000 0 0 0 +Al 1.9999999899 1.9999999899 0.0000000000 0 0 0 +Al 0.4999999974 0.4999999974 0.7071067654 0 0 0 +Al 0.4999999974 1.4999999924 0.7071067654 0 0 0 +Al 0.4999999974 2.4999999873 0.7071067654 0 0 0 +Al 1.4999999924 0.4999999974 0.7071067654 0 0 0 +Al 1.4999999924 1.4999999924 0.7071067654 0 0 0 +Al 1.4999999924 2.4999999873 0.7071067654 0 0 0 +Al 2.4999999873 0.4999999974 0.7071067654 0 0 0 +Al 2.4999999873 1.4999999924 0.7071067654 0 0 0 +Al 2.4999999873 2.4999999873 0.7071067654 0 0 0 +Al 0.0000000000 0.0000000000 1.4275997217 0 0 1 +Al 0.0000000000 0.9999999949 1.4275970805 0 0 1 +Al 0.0000000000 1.9999999899 1.4275970805 0 0 1 +Al 0.9999999949 0.0000000000 1.4275970805 0 0 1 +Al 0.9999999949 0.9999999949 1.4276014217 0 0 1 +Al 0.9999999949 1.9999999899 1.4276014217 0 0 1 +Al 1.9999999899 0.0000000000 1.4275970805 0 0 1 +Al 1.9999999899 0.9999999949 1.4276014217 0 0 1 +Al 1.9999999899 1.9999999899 1.4276014217 0 0 1 +Al 0.4999999974 0.4999999974 2.1187724638 0 0 1 +Al 0.4999999974 1.4999999924 2.1187746138 0 0 1 +Al 0.4999999974 2.4999999873 2.1187724638 0 0 1 +Al 1.4999999924 0.4999999974 2.1187746138 0 0 1 +Al 1.4999999924 1.4999999924 2.1187698936 0 0 1 +Al 1.4999999924 2.4999999873 2.1187746138 0 0 1 +Al 2.4999999873 0.4999999974 2.1187724638 0 0 1 +Al 2.4999999873 1.4999999924 2.1187746138 0 0 1 +Al 2.4999999873 2.4999999873 2.1187724638 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.301E-05 0.000E+00 + + total cpu time spent up to now is 368.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 13.0 + + negative rho (up, down): 1.708E-05 0.000E+00 + + total cpu time spent up to now is 374.0 secs + + total energy = -1420.83113328 Ry + estimated scf accuracy < 0.05592902 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.18E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.434E-05 0.000E+00 + + total cpu time spent up to now is 377.8 secs + + total energy = -1420.83154542 Ry + estimated scf accuracy < 0.00808170 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.48E-06, avg # of iterations = 5.0 + + negative rho (up, down): 1.872E-05 0.000E+00 + + total cpu time spent up to now is 381.7 secs + + total energy = -1420.83246720 Ry + estimated scf accuracy < 0.00008987 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-08, avg # of iterations = 13.0 + + negative rho (up, down): 1.880E-05 0.000E+00 + + total cpu time spent up to now is 386.9 secs + + total energy = -1420.83270284 Ry + estimated scf accuracy < 0.00126361 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-08, avg # of iterations = 1.0 + + negative rho (up, down): 2.020E-05 0.000E+00 + + total cpu time spent up to now is 390.5 secs + + total energy = -1420.83267492 Ry + estimated scf accuracy < 0.00121760 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.651E-04 0.000E+00 + + total cpu time spent up to now is 394.2 secs + + total energy = -1420.83240365 Ry + estimated scf accuracy < 0.00086157 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-08, avg # of iterations = 11.0 + + negative rho (up, down): 6.033E-05 0.000E+00 + + total cpu time spent up to now is 399.1 secs + + total energy = -1420.83264949 Ry + estimated scf accuracy < 0.00658053 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-08, avg # of iterations = 8.0 + + negative rho (up, down): 3.453E-05 0.000E+00 + + total cpu time spent up to now is 403.4 secs + + total energy = -1420.83257084 Ry + estimated scf accuracy < 0.00199705 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-08, avg # of iterations = 8.0 + + negative rho (up, down): 3.393E-05 0.000E+00 + + total cpu time spent up to now is 407.7 secs + + total energy = -1420.83263394 Ry + estimated scf accuracy < 0.00009830 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.285E-05 0.000E+00 + + total cpu time spent up to now is 411.7 secs + + total energy = -1420.83263154 Ry + estimated scf accuracy < 0.00006902 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.39E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.290E-05 0.000E+00 + + total cpu time spent up to now is 415.3 secs + + total energy = -1420.83263211 Ry + estimated scf accuracy < 0.00001951 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.81E-08, avg # of iterations = 6.0 + + negative rho (up, down): 3.268E-05 0.000E+00 + + total cpu time spent up to now is 419.5 secs + + total energy = -1420.83263490 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 10.0 + + negative rho (up, down): 3.288E-05 0.000E+00 + + total cpu time spent up to now is 423.8 secs + + total energy = -1420.83263567 Ry + estimated scf accuracy < 0.00000861 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.440E-05 0.000E+00 + + total cpu time spent up to now is 427.7 secs + + total energy = -1420.83263536 Ry + estimated scf accuracy < 0.00001049 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 1.0 + + negative rho (up, down): 3.510E-05 0.000E+00 + + total cpu time spent up to now is 431.4 secs + + total energy = -1420.83263523 Ry + estimated scf accuracy < 0.00000582 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.517E-05 0.000E+00 + + total cpu time spent up to now is 435.4 secs + + total energy = -1420.83263520 Ry + estimated scf accuracy < 0.00000289 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.507E-05 0.000E+00 + + total cpu time spent up to now is 439.2 secs + + total energy = -1420.83263523 Ry + estimated scf accuracy < 0.00000158 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 1.0 + + negative rho (up, down): 3.495E-05 0.000E+00 + + total cpu time spent up to now is 443.2 secs + + total energy = -1420.83263523 Ry + estimated scf accuracy < 0.00000145 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 1.0 + + negative rho (up, down): 3.500E-05 0.000E+00 + + total cpu time spent up to now is 446.9 secs + + total energy = -1420.83263522 Ry + estimated scf accuracy < 0.00000137 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 1.0 + + negative rho (up, down): 3.565E-05 0.000E+00 + + total cpu time spent up to now is 450.7 secs + + total energy = -1420.83263515 Ry + estimated scf accuracy < 0.00000102 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.631E-05 0.000E+00 + + total cpu time spent up to now is 454.6 secs + + total energy = -1420.83263518 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.66E-10, avg # of iterations = 8.0 + + negative rho (up, down): 3.620E-05 0.000E+00 + + total cpu time spent up to now is 458.9 secs + + total energy = -1420.83263521 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 23 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.28E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.647E-05 0.000E+00 + + total cpu time spent up to now is 462.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.4237 -9.1402 -8.4240 -8.4240 -8.4240 -8.4240 -7.1565 -7.1564 + -7.1564 -7.1564 -6.9947 -6.4543 -6.4543 -6.4543 -6.4543 -5.2031 + -5.2031 -5.2031 -5.2031 -5.0327 -5.0327 -5.0327 -5.0327 -4.1352 + -3.1010 -3.1010 -3.1010 -3.1010 -2.5984 -2.5984 -2.5984 -2.5984 + -2.1891 -2.1891 -2.1891 -2.1891 -1.8342 -1.3788 -1.3788 -1.3788 + -1.3788 -1.3049 -1.3049 -1.3049 -1.3049 -0.3450 -0.3450 -0.3450 + -0.3450 -0.1468 -0.1468 -0.1468 -0.1468 0.0358 0.0358 0.0358 + 0.0358 0.1696 0.1696 0.1696 0.1696 0.7193 0.7193 0.7193 + 0.7193 + + the Fermi energy is 0.0512 ev + +! total energy = -1420.83263519 Ry + total all-electron energy = -17481.972772 Ry + estimated scf accuracy < 9.2E-09 Ry + smearing contrib. (-TS) = -0.15129567 Ry + internal energy E=F+TS = -1420.68133952 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1567.06023062 Ry + hartree contribution = 810.49108693 Ry + xc contribution = -91.34483556 Ry + ewald contribution = 675.62688322 Ry + one-center paw contrib. = -1248.39424349 Ry + + convergence has been achieved in 23 iterations + + negative rho (up, down): 3.647E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01777314 + atom 2 type 1 force = 0.00000000 0.00000086 0.01777275 + atom 3 type 1 force = 0.00000000 -0.00000086 0.01777275 + atom 4 type 1 force = 0.00000086 0.00000000 0.01777275 + atom 5 type 1 force = 0.00000002 0.00000002 0.01777257 + atom 6 type 1 force = 0.00000002 -0.00000002 0.01777257 + atom 7 type 1 force = -0.00000086 0.00000000 0.01777275 + atom 8 type 1 force = -0.00000002 0.00000002 0.01777257 + atom 9 type 1 force = -0.00000002 -0.00000002 0.01777257 + atom 10 type 1 force = 0.00000001 0.00000001 -0.00921652 + atom 11 type 1 force = -0.00000024 0.00000000 -0.00921693 + atom 12 type 1 force = 0.00000001 -0.00000001 -0.00921652 + atom 13 type 1 force = 0.00000000 -0.00000024 -0.00921693 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00921655 + atom 15 type 1 force = -0.00000000 0.00000024 -0.00921693 + atom 16 type 1 force = -0.00000001 0.00000001 -0.00921652 + atom 17 type 1 force = 0.00000024 -0.00000000 -0.00921693 + atom 18 type 1 force = -0.00000001 -0.00000001 -0.00921652 + atom 19 type 1 force = 0.00000000 0.00000000 0.00627317 + atom 20 type 1 force = 0.00000000 -0.00000000 0.00627461 + atom 21 type 1 force = -0.00000000 0.00000000 0.00627461 + atom 22 type 1 force = -0.00000000 -0.00000000 0.00627461 + atom 23 type 1 force = -0.00000037 -0.00000037 0.00627325 + atom 24 type 1 force = -0.00000037 0.00000037 0.00627325 + atom 25 type 1 force = 0.00000000 0.00000000 0.00627461 + atom 26 type 1 force = 0.00000037 -0.00000037 0.00627325 + atom 27 type 1 force = 0.00000037 0.00000037 0.00627325 + atom 28 type 1 force = 0.00000021 0.00000021 -0.01482992 + atom 29 type 1 force = -0.00000018 0.00000000 -0.01482983 + atom 30 type 1 force = 0.00000021 -0.00000021 -0.01482992 + atom 31 type 1 force = -0.00000000 -0.00000018 -0.01482983 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01482965 + atom 33 type 1 force = 0.00000000 0.00000018 -0.01482983 + atom 34 type 1 force = -0.00000021 0.00000021 -0.01482992 + atom 35 type 1 force = 0.00000018 0.00000000 -0.01482983 + atom 36 type 1 force = -0.00000021 -0.00000021 -0.01482992 + + Total force = 0.048307 Total SCF correction = 0.000073 + Energy error = 4.1E-04 Ry + Gradient error = 1.5E-02 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1420.8322259964 Ry + energy new = -1420.8326351923 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.822 + new trust radius = 0.2831777711 bohr + new conv_thr = 0.0000000041 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999878 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999757 0.0000000000 0 0 0 +Al 0.9999999878 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999878 0.9999999878 0.0000000000 0 0 0 +Al 0.9999999878 1.9999999757 0.0000000000 0 0 0 +Al 1.9999999757 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999757 0.9999999878 0.0000000000 0 0 0 +Al 1.9999999757 1.9999999757 0.0000000000 0 0 0 +Al 0.4999999939 0.4999999939 0.7071067604 0 0 0 +Al 0.4999999939 1.4999999818 0.7071067604 0 0 0 +Al 0.4999999939 2.4999999696 0.7071067604 0 0 0 +Al 1.4999999818 0.4999999939 0.7071067604 0 0 0 +Al 1.4999999818 1.4999999818 0.7071067604 0 0 0 +Al 1.4999999818 2.4999999696 0.7071067604 0 0 0 +Al 2.4999999696 0.4999999939 0.7071067604 0 0 0 +Al 2.4999999696 1.4999999818 0.7071067604 0 0 0 +Al 2.4999999696 2.4999999696 0.7071067604 0 0 0 +Al 0.0000000000 0.0000000000 1.3950516060 0 0 1 +Al 0.0000000000 0.9999999878 1.3950474635 0 0 1 +Al 0.0000000000 1.9999999757 1.3950474635 0 0 1 +Al 0.9999999878 0.0000000000 1.3950474635 0 0 1 +Al 0.9999999878 0.9999999878 1.3950639535 0 0 1 +Al 0.9999999878 1.9999999757 1.3950639535 0 0 1 +Al 1.9999999757 0.0000000000 1.3950474635 0 0 1 +Al 1.9999999757 0.9999999878 1.3950639535 0 0 1 +Al 1.9999999757 1.9999999757 1.3950639535 0 0 1 +Al 0.4999999939 0.4999999939 2.0662867226 0 0 1 +Al 0.4999999939 1.4999999818 2.0662979296 0 0 1 +Al 0.4999999939 2.4999999696 2.0662867226 0 0 1 +Al 1.4999999818 0.4999999939 2.0662979296 0 0 1 +Al 1.4999999818 1.4999999818 2.0662752453 0 0 1 +Al 1.4999999818 2.4999999696 2.0662979296 0 0 1 +Al 2.4999999696 0.4999999939 2.0662867226 0 0 1 +Al 2.4999999696 1.4999999818 2.0662979296 0 0 1 +Al 2.4999999696 2.4999999696 2.0662867226 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.786E-04 0.000E+00 + + total cpu time spent up to now is 466.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 17.0 + + total cpu time spent up to now is 472.6 secs + + total energy = -1420.84867612 Ry + estimated scf accuracy < 0.27064815 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.51E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 476.0 secs + + total energy = -1420.85782450 Ry + estimated scf accuracy < 0.01849400 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.71E-05, avg # of iterations = 4.0 + + total cpu time spent up to now is 479.6 secs + + total energy = -1420.85958973 Ry + estimated scf accuracy < 0.00128843 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-06, avg # of iterations = 5.0 + + total cpu time spent up to now is 483.5 secs + + total energy = -1420.86014007 Ry + estimated scf accuracy < 0.00126866 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.17E-06, avg # of iterations = 1.0 + + total cpu time spent up to now is 487.0 secs + + total energy = -1420.86018848 Ry + estimated scf accuracy < 0.00013135 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.22E-07, avg # of iterations = 5.0 + + total cpu time spent up to now is 490.7 secs + + total energy = -1420.86022971 Ry + estimated scf accuracy < 0.00038696 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.22E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 494.1 secs + + total energy = -1420.86023958 Ry + estimated scf accuracy < 0.00008368 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.75E-08, avg # of iterations = 5.0 + + total cpu time spent up to now is 497.8 secs + + total energy = -1420.86026038 Ry + estimated scf accuracy < 0.00007954 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.36E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.402E-08 0.000E+00 + + total cpu time spent up to now is 501.3 secs + + total energy = -1420.86027424 Ry + estimated scf accuracy < 0.00000950 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.79E-09, avg # of iterations = 5.0 + + negative rho (up, down): 9.437E-07 0.000E+00 + + total cpu time spent up to now is 505.5 secs + + total energy = -1420.86027739 Ry + estimated scf accuracy < 0.00000335 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-09, avg # of iterations = 2.0 + + negative rho (up, down): 8.500E-07 0.000E+00 + + total cpu time spent up to now is 509.5 secs + + total energy = -1420.86027780 Ry + estimated scf accuracy < 0.00000042 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.91E-10, avg # of iterations = 4.0 + + negative rho (up, down): 1.419E-05 0.000E+00 + + total cpu time spent up to now is 513.6 secs + + total energy = -1420.86027856 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.26E-10, avg # of iterations = 4.0 + + negative rho (up, down): 3.404E-05 0.000E+00 + + total cpu time spent up to now is 517.9 secs + + total energy = -1420.86027864 Ry + estimated scf accuracy < 0.00000097 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.26E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.145E-05 0.000E+00 + + total cpu time spent up to now is 521.8 secs + + total energy = -1420.86027865 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.26E-10, avg # of iterations = 4.0 + + negative rho (up, down): 4.117E-05 0.000E+00 + + total cpu time spent up to now is 525.9 secs + + total energy = -1420.86027868 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.79E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.005E-05 0.000E+00 + + total cpu time spent up to now is 529.6 secs + + total energy = -1420.86027868 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.012E-05 0.000E+00 + + total cpu time spent up to now is 533.5 secs + + total energy = -1420.86027867 Ry + estimated scf accuracy < 4.5E-09 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.21E-12, avg # of iterations = 8.0 + + negative rho (up, down): 4.041E-05 0.000E+00 + + total cpu time spent up to now is 537.8 secs + + total energy = -1420.86027867 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.21E-12, avg # of iterations = 2.0 + + negative rho (up, down): 4.083E-05 0.000E+00 + + total cpu time spent up to now is 541.5 secs + + total energy = -1420.86027867 Ry + estimated scf accuracy < 5.7E-09 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.21E-12, avg # of iterations = 2.0 + + negative rho (up, down): 4.030E-05 0.000E+00 + + total cpu time spent up to now is 544.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.5354 -9.1330 -8.5367 -8.5367 -8.5367 -8.5367 -7.1505 -7.1505 + -7.1505 -7.1505 -6.9709 -6.5689 -6.5689 -6.5689 -6.5689 -5.1988 + -5.1988 -5.1988 -5.1988 -5.0113 -5.0112 -5.0112 -5.0112 -4.0161 + -3.0833 -3.0833 -3.0833 -3.0833 -2.7198 -2.7198 -2.7198 -2.7198 + -2.0730 -2.0730 -2.0730 -2.0730 -1.7071 -1.4333 -1.4333 -1.4333 + -1.4333 -1.3770 -1.3770 -1.3770 -1.3770 -0.3067 -0.3067 -0.3067 + -0.3067 -0.1486 -0.1486 -0.1486 -0.1486 0.1327 0.1327 0.1327 + 0.1327 0.1613 0.1613 0.1613 0.1613 0.7427 0.7427 0.7427 + 0.7427 + + the Fermi energy is 0.0874 ev + +! total energy = -1420.86027867 Ry + total all-electron energy = -17482.000416 Ry + estimated scf accuracy < 1.6E-10 Ry + smearing contrib. (-TS) = -0.16680717 Ry + internal energy E=F+TS = -1420.69347150 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1612.55228297 Ry + hartree contribution = 833.43387747 Ry + xc contribution = -91.69802445 Ry + ewald contribution = 698.56938218 Ry + one-center paw contrib. = -1248.44642374 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 4.030E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02191678 + atom 2 type 1 force = 0.00000000 0.00000035 0.02191618 + atom 3 type 1 force = 0.00000000 -0.00000035 0.02191618 + atom 4 type 1 force = 0.00000035 0.00000000 0.02191618 + atom 5 type 1 force = 0.00000024 0.00000024 0.02191668 + atom 6 type 1 force = 0.00000024 -0.00000024 0.02191668 + atom 7 type 1 force = -0.00000035 0.00000000 0.02191618 + atom 8 type 1 force = -0.00000024 0.00000024 0.02191668 + atom 9 type 1 force = -0.00000024 -0.00000024 0.02191668 + atom 10 type 1 force = 0.00000060 0.00000060 -0.01376400 + atom 11 type 1 force = 0.00000169 0.00000000 -0.01376330 + atom 12 type 1 force = 0.00000060 -0.00000060 -0.01376400 + atom 13 type 1 force = 0.00000000 0.00000169 -0.01376330 + atom 14 type 1 force = 0.00000000 0.00000000 -0.01376282 + atom 15 type 1 force = 0.00000000 -0.00000169 -0.01376330 + atom 16 type 1 force = -0.00000060 0.00000060 -0.01376400 + atom 17 type 1 force = -0.00000169 -0.00000000 -0.01376330 + atom 18 type 1 force = -0.00000060 -0.00000060 -0.01376400 + atom 19 type 1 force = 0.00000000 0.00000000 0.00668082 + atom 20 type 1 force = -0.00000000 0.00000106 0.00668426 + atom 21 type 1 force = 0.00000000 -0.00000106 0.00668426 + atom 22 type 1 force = 0.00000106 0.00000000 0.00668426 + atom 23 type 1 force = -0.00000056 -0.00000056 0.00667485 + atom 24 type 1 force = -0.00000056 0.00000056 0.00667485 + atom 25 type 1 force = -0.00000106 -0.00000000 0.00668426 + atom 26 type 1 force = 0.00000056 -0.00000056 0.00667485 + atom 27 type 1 force = 0.00000056 0.00000056 0.00667485 + atom 28 type 1 force = -0.00000055 -0.00000055 -0.01483277 + atom 29 type 1 force = -0.00000208 0.00000000 -0.01483358 + atom 30 type 1 force = -0.00000055 0.00000055 -0.01483277 + atom 31 type 1 force = -0.00000000 -0.00000208 -0.01483358 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01482809 + atom 33 type 1 force = -0.00000000 0.00000208 -0.01483358 + atom 34 type 1 force = 0.00000055 -0.00000055 -0.01483277 + atom 35 type 1 force = 0.00000208 0.00000000 -0.01483358 + atom 36 type 1 force = 0.00000055 0.00000055 -0.01483277 + + Total force = 0.048802 Total SCF correction = 0.000017 + Energy error = 2.8E-02 Ry + Gradient error = 1.5E-02 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1420.8326351923 Ry + energy new = -1420.8602786699 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.840 + new trust radius = 0.4247666567 bohr + new conv_thr = 0.0000000148 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999777 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999555 0.0000000000 0 0 0 +Al 0.9999999777 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999777 0.9999999777 0.0000000000 0 0 0 +Al 0.9999999777 1.9999999555 0.0000000000 0 0 0 +Al 1.9999999555 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999555 0.9999999777 0.0000000000 0 0 0 +Al 1.9999999555 1.9999999555 0.0000000000 0 0 0 +Al 0.4999999888 0.4999999888 0.7071067532 0 0 0 +Al 0.4999999888 1.4999999666 0.7071067532 0 0 0 +Al 0.4999999888 2.4999999443 0.7071067532 0 0 0 +Al 1.4999999666 0.4999999888 0.7071067532 0 0 0 +Al 1.4999999666 1.4999999666 0.7071067532 0 0 0 +Al 1.4999999666 2.4999999443 0.7071067532 0 0 0 +Al 2.4999999443 0.4999999888 0.7071067532 0 0 0 +Al 2.4999999443 1.4999999666 0.7071067532 0 0 0 +Al 2.4999999443 2.4999999443 0.7071067532 0 0 0 +Al 0.0000000000 0.0000000000 1.3501906539 0 0 1 +Al 0.0000000000 0.9999999777 1.3501851986 0 0 1 +Al 0.0000000000 1.9999999555 1.3501851986 0 0 1 +Al 0.9999999777 0.0000000000 1.3501851986 0 0 1 +Al 0.9999999777 0.9999999777 1.3502167956 0 0 1 +Al 0.9999999777 1.9999999555 1.3502167956 0 0 1 +Al 1.9999999555 0.0000000000 1.3501851986 0 0 1 +Al 1.9999999555 0.9999999777 1.3502167956 0 0 1 +Al 1.9999999555 1.9999999555 1.3502167956 0 0 1 +Al 0.4999999888 0.4999999888 1.9875562501 0 0 1 +Al 0.4999999888 1.4999999666 1.9875801671 0 0 1 +Al 0.4999999888 2.4999999443 1.9875562501 0 0 1 +Al 1.4999999666 0.4999999888 1.9875801671 0 0 1 +Al 1.4999999666 1.4999999666 1.9875332728 0 0 1 +Al 1.4999999666 2.4999999443 1.9875801671 0 0 1 +Al 2.4999999443 0.4999999888 1.9875562501 0 0 1 +Al 2.4999999443 1.4999999666 1.9875801671 0 0 1 +Al 2.4999999443 2.4999999443 1.9875562501 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.935E-03 0.000E+00 + + total cpu time spent up to now is 548.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 17.0 + + negative rho (up, down): 7.456E-08 0.000E+00 + + total cpu time spent up to now is 555.5 secs + + total energy = -1420.88625995 Ry + estimated scf accuracy < 0.60558348 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.61E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 559.1 secs + + total energy = -1420.88843347 Ry + estimated scf accuracy < 0.09849842 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.12E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 562.5 secs + + total energy = -1420.89586346 Ry + estimated scf accuracy < 0.00399814 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-06, avg # of iterations = 6.0 + + total cpu time spent up to now is 566.5 secs + + total energy = -1420.89830895 Ry + estimated scf accuracy < 0.01122347 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 570.0 secs + + total energy = -1420.89917220 Ry + estimated scf accuracy < 0.00032691 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.03E-07, avg # of iterations = 5.0 + + total cpu time spent up to now is 573.6 secs + + total energy = -1420.89926244 Ry + estimated scf accuracy < 0.00021324 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.97E-07, avg # of iterations = 1.0 + + total cpu time spent up to now is 576.9 secs + + total energy = -1420.89927716 Ry + estimated scf accuracy < 0.00013168 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.22E-07, avg # of iterations = 2.0 + + total cpu time spent up to now is 580.4 secs + + total energy = -1420.89928894 Ry + estimated scf accuracy < 0.00013561 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.22E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.436E-08 0.000E+00 + + total cpu time spent up to now is 584.3 secs + + total energy = -1420.89933317 Ry + estimated scf accuracy < 0.00003151 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.92E-08, avg # of iterations = 5.0 + + negative rho (up, down): 1.792E-07 0.000E+00 + + total cpu time spent up to now is 588.3 secs + + total energy = -1420.89930681 Ry + estimated scf accuracy < 0.00022911 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.92E-08, avg # of iterations = 5.0 + + negative rho (up, down): 5.778E-07 0.000E+00 + + total cpu time spent up to now is 592.2 secs + + total energy = -1420.89932907 Ry + estimated scf accuracy < 0.00000260 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-09, avg # of iterations = 5.0 + + negative rho (up, down): 7.997E-07 0.000E+00 + + total cpu time spent up to now is 596.4 secs + + total energy = -1420.89932905 Ry + estimated scf accuracy < 0.00000771 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-09, avg # of iterations = 1.0 + + negative rho (up, down): 2.531E-05 0.000E+00 + + total cpu time spent up to now is 600.3 secs + + total energy = -1420.89932898 Ry + estimated scf accuracy < 0.00000319 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.067E-05 0.000E+00 + + total cpu time spent up to now is 604.2 secs + + total energy = -1420.89932953 Ry + estimated scf accuracy < 0.00000114 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.870E-05 0.000E+00 + + total cpu time spent up to now is 608.1 secs + + total energy = -1420.89932958 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.13E-10, avg # of iterations = 5.0 + + negative rho (up, down): 3.614E-05 0.000E+00 + + total cpu time spent up to now is 612.3 secs + + total energy = -1420.89932961 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.10E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.011E-05 0.000E+00 + + total cpu time spent up to now is 615.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.6925 -9.1089 -8.6959 -8.6959 -8.6959 -8.6959 -7.1287 -7.1287 + -7.1287 -7.1286 -6.8964 -6.7321 -6.7321 -6.7321 -6.7321 -5.1802 + -5.1802 -5.1801 -5.1801 -4.9407 -4.9407 -4.9407 -4.9407 -3.8286 + -3.0191 -3.0191 -3.0191 -3.0191 -2.8947 -2.8947 -2.8947 -2.8947 + -1.8912 -1.8912 -1.8912 -1.8912 -1.6244 -1.6244 -1.6244 -1.6244 + -1.4801 -1.3611 -1.3610 -1.3610 -1.3610 -0.3481 -0.3480 -0.3480 + -0.3480 -0.1408 -0.1408 -0.1408 -0.1408 0.1948 0.1948 0.1948 + 0.1948 0.3850 0.3851 0.3851 0.3851 0.8177 0.8177 0.8177 + 0.8178 + + the Fermi energy is 0.1493 ev + +! total energy = -1420.89932961 Ry + total all-electron energy = -17482.039467 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.13787223 Ry + internal energy E=F+TS = -1420.76145738 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1681.00164602 Ry + hartree contribution = 868.01797550 Ry + xc contribution = -92.29173217 Ry + ewald contribution = 733.06677341 Ry + one-center paw contrib. = -1248.55282810 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 4.011E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02848074 + atom 2 type 1 force = -0.00000000 0.00000000 0.02847902 + atom 3 type 1 force = 0.00000000 -0.00000000 0.02847902 + atom 4 type 1 force = 0.00000000 -0.00000000 0.02847902 + atom 5 type 1 force = 0.00000028 0.00000028 0.02848018 + atom 6 type 1 force = 0.00000028 -0.00000028 0.02848018 + atom 7 type 1 force = -0.00000000 -0.00000000 0.02847902 + atom 8 type 1 force = -0.00000028 0.00000028 0.02848018 + atom 9 type 1 force = -0.00000028 -0.00000028 0.02848018 + atom 10 type 1 force = 0.00000251 0.00000251 -0.02287033 + atom 11 type 1 force = 0.00000542 0.00000000 -0.02286813 + atom 12 type 1 force = 0.00000251 -0.00000251 -0.02287033 + atom 13 type 1 force = 0.00000000 0.00000542 -0.02286813 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02286548 + atom 15 type 1 force = -0.00000000 -0.00000542 -0.02286813 + atom 16 type 1 force = -0.00000251 0.00000251 -0.02287033 + atom 17 type 1 force = -0.00000542 0.00000000 -0.02286813 + atom 18 type 1 force = -0.00000251 -0.00000251 -0.02287033 + atom 19 type 1 force = 0.00000000 0.00000000 0.00743303 + atom 20 type 1 force = 0.00000000 0.00000401 0.00744107 + atom 21 type 1 force = -0.00000000 -0.00000401 0.00744107 + atom 22 type 1 force = 0.00000401 -0.00000000 0.00744107 + atom 23 type 1 force = -0.00000209 -0.00000209 0.00741587 + atom 24 type 1 force = -0.00000209 0.00000209 0.00741587 + atom 25 type 1 force = -0.00000401 -0.00000000 0.00744107 + atom 26 type 1 force = 0.00000209 -0.00000209 0.00741587 + atom 27 type 1 force = 0.00000209 0.00000209 0.00741587 + atom 28 type 1 force = -0.00000220 -0.00000220 -0.01303973 + atom 29 type 1 force = -0.00000581 0.00000000 -0.01304375 + atom 30 type 1 force = -0.00000220 0.00000220 -0.01303973 + atom 31 type 1 force = 0.00000000 -0.00000581 -0.01304375 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01302502 + atom 33 type 1 force = -0.00000000 0.00000581 -0.01304375 + atom 34 type 1 force = 0.00000220 -0.00000220 -0.01303973 + atom 35 type 1 force = 0.00000581 0.00000000 -0.01304375 + atom 36 type 1 force = 0.00000220 0.00000220 -0.01303973 + + Total force = 0.045023 Total SCF correction = 0.000159 + Energy error = 3.9E-02 Ry + Gradient error = 1.3E-02 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1420.8602786699 Ry + energy new = -1420.8993296069 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.6371499850 bohr + new conv_thr = 0.0000000130 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999665 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999332 0.0000000000 0 0 0 +Al 0.9999999665 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999665 0.9999999665 0.0000000000 0 0 0 +Al 0.9999999665 1.9999999332 0.0000000000 0 0 0 +Al 1.9999999332 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999332 0.9999999665 0.0000000000 0 0 0 +Al 1.9999999332 1.9999999332 0.0000000000 0 0 0 +Al 0.4999999833 0.4999999833 0.7071067453 0 0 0 +Al 0.4999999833 1.4999999499 0.7071067453 0 0 0 +Al 0.4999999833 2.4999999164 0.7071067453 0 0 0 +Al 1.4999999499 0.4999999833 0.7071067453 0 0 0 +Al 1.4999999499 1.4999999499 0.7071067453 0 0 0 +Al 1.4999999499 2.4999999164 0.7071067453 0 0 0 +Al 2.4999999164 0.4999999833 0.7071067453 0 0 0 +Al 2.4999999164 1.4999999499 0.7071067453 0 0 0 +Al 2.4999999164 2.4999999164 0.7071067453 0 0 0 +Al 0.0000000000 0.0000000000 1.3161488853 0 0 1 +Al 0.0000000000 0.9999999665 1.3161460701 0 0 1 +Al 0.0000000000 1.9999999332 1.3161460701 0 0 1 +Al 0.9999999665 0.0000000000 1.3161460701 0 0 1 +Al 0.9999999665 0.9999999665 1.3161885932 0 0 1 +Al 0.9999999665 1.9999999332 1.3161885932 0 0 1 +Al 1.9999999332 0.0000000000 1.3161460701 0 0 1 +Al 1.9999999332 0.9999999665 1.3161885932 0 0 1 +Al 1.9999999332 1.9999999332 1.3161885932 0 0 1 +Al 0.4999999833 0.4999999833 1.8694524258 0 0 1 +Al 0.4999999833 1.4999999499 1.8694891956 0 0 1 +Al 0.4999999833 2.4999999164 1.8694524258 0 0 1 +Al 1.4999999499 0.4999999833 1.8694891956 0 0 1 +Al 1.4999999499 1.4999999499 1.8694203141 0 0 1 +Al 1.4999999499 2.4999999164 1.8694891956 0 0 1 +Al 2.4999999164 0.4999999833 1.8694524258 0 0 1 +Al 2.4999999164 1.4999999499 1.8694891956 0 0 1 +Al 2.4999999164 2.4999999164 1.8694524258 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.443E-03 0.000E+00 + + total cpu time spent up to now is 619.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 19.0 + + negative rho (up, down): 2.703E-08 0.000E+00 + + total cpu time spent up to now is 626.9 secs + + total energy = -1420.92294716 Ry + estimated scf accuracy < 0.54918007 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.09E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 630.2 secs + + total energy = -1420.87697221 Ry + estimated scf accuracy < 0.20612548 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.91E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 633.9 secs + + total energy = -1420.90868591 Ry + estimated scf accuracy < 0.00563639 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.22E-06, avg # of iterations = 8.0 + + total cpu time spent up to now is 637.7 secs + + total energy = -1420.91231322 Ry + estimated scf accuracy < 0.00890442 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.22E-06, avg # of iterations = 1.0 + + total cpu time spent up to now is 641.1 secs + + total energy = -1420.91046518 Ry + estimated scf accuracy < 0.00551028 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.10E-06, avg # of iterations = 4.0 + + total cpu time spent up to now is 644.7 secs + + total energy = -1420.91297598 Ry + estimated scf accuracy < 0.02141484 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.10E-06, avg # of iterations = 1.0 + + total cpu time spent up to now is 648.0 secs + + total energy = -1420.91232350 Ry + estimated scf accuracy < 0.01523404 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.10E-06, avg # of iterations = 1.0 + + total cpu time spent up to now is 651.2 secs + + total energy = -1420.91181572 Ry + estimated scf accuracy < 0.00938006 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.10E-06, avg # of iterations = 1.0 + + total cpu time spent up to now is 654.4 secs + + total energy = -1420.91126106 Ry + estimated scf accuracy < 0.00401764 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.72E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 657.8 secs + + total energy = -1420.91175298 Ry + estimated scf accuracy < 0.00007033 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.51E-08, avg # of iterations = 8.0 + + total cpu time spent up to now is 661.9 secs + + total energy = -1420.91190619 Ry + estimated scf accuracy < 0.00027502 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.51E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 665.7 secs + + total energy = -1420.91194404 Ry + estimated scf accuracy < 0.00009354 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.51E-08, avg # of iterations = 9.0 + + total cpu time spent up to now is 670.0 secs + + total energy = -1420.91200581 Ry + estimated scf accuracy < 0.00105097 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.51E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 673.5 secs + + total energy = -1420.91190840 Ry + estimated scf accuracy < 0.00096355 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.51E-08, avg # of iterations = 8.0 + + negative rho (up, down): 1.409E-07 0.000E+00 + + total cpu time spent up to now is 677.9 secs + + total energy = -1420.91195841 Ry + estimated scf accuracy < 0.00000936 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.67E-09, avg # of iterations = 5.0 + + negative rho (up, down): 7.105E-06 0.000E+00 + + total cpu time spent up to now is 681.8 secs + + total energy = -1420.91196369 Ry + estimated scf accuracy < 0.00000684 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.33E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.136E-05 0.000E+00 + + total cpu time spent up to now is 685.7 secs + + total energy = -1420.91196293 Ry + estimated scf accuracy < 0.00000863 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.33E-09, avg # of iterations = 5.0 + + negative rho (up, down): 9.532E-06 0.000E+00 + + total cpu time spent up to now is 689.7 secs + + total energy = -1420.91196419 Ry + estimated scf accuracy < 0.00000326 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.02E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.119E-05 0.000E+00 + + total cpu time spent up to now is 693.7 secs + + total energy = -1420.91196381 Ry + estimated scf accuracy < 0.00000532 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.02E-09, avg # of iterations = 1.0 + + negative rho (up, down): 3.649E-05 0.000E+00 + + total cpu time spent up to now is 697.4 secs + + total energy = -1420.91196396 Ry + estimated scf accuracy < 0.00000114 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.606E-05 0.000E+00 + + total cpu time spent up to now is 701.4 secs + + total energy = -1420.91196405 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-10, avg # of iterations = 6.0 + + negative rho (up, down): 4.730E-05 0.000E+00 + + total cpu time spent up to now is 705.5 secs + + total energy = -1420.91196408 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 23 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.23E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.123E-05 0.000E+00 + + total cpu time spent up to now is 709.5 secs + + total energy = -1420.91196408 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 24 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.23E-11, avg # of iterations = 2.0 + + negative rho (up, down): 3.976E-05 0.000E+00 + + total cpu time spent up to now is 713.3 secs + + total energy = -1420.91196408 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 25 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.253E-05 0.000E+00 + + total cpu time spent up to now is 716.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.9949 -9.1365 -9.0036 -9.0035 -9.0035 -9.0034 -7.1602 -7.1602 + -7.1602 -7.1601 -7.0487 -7.0486 -7.0486 -7.0486 -6.7399 -5.2179 + -5.2179 -5.2179 -5.2179 -4.7924 -4.7923 -4.7923 -4.7923 -3.5643 + -3.2310 -3.2309 -3.2309 -3.2309 -2.8818 -2.8818 -2.8818 -2.8817 + -2.0020 -2.0020 -2.0020 -2.0020 -1.6379 -1.6379 -1.6379 -1.6379 + -1.3973 -1.3973 -1.3973 -1.3973 -1.0814 -0.5960 -0.5960 -0.5959 + -0.5959 -0.2097 -0.2097 -0.2097 -0.2097 0.3941 0.3941 0.3941 + 0.3941 0.7562 0.7563 0.7563 0.7564 0.9921 0.9921 0.9922 + 0.9922 + + the Fermi energy is 0.2063 ev + +! total energy = -1420.91196408 Ry + total all-electron energy = -17482.052101 Ry + estimated scf accuracy < 5.3E-09 Ry + smearing contrib. (-TS) = -0.01278259 Ry + internal energy E=F+TS = -1420.89918149 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1776.90204885 Ry + hartree contribution = 916.37802063 Ry + xc contribution = -93.33396090 Ry + ewald contribution = 781.74544859 Ry + one-center paw contrib. = -1248.78664095 Ry + + convergence has been achieved in 25 iterations + + negative rho (up, down): 4.253E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03583614 + atom 2 type 1 force = -0.00000000 0.00000041 0.03583427 + atom 3 type 1 force = 0.00000000 -0.00000041 0.03583427 + atom 4 type 1 force = 0.00000041 0.00000000 0.03583427 + atom 5 type 1 force = 0.00000081 0.00000081 0.03583579 + atom 6 type 1 force = 0.00000081 -0.00000081 0.03583579 + atom 7 type 1 force = -0.00000041 -0.00000000 0.03583427 + atom 8 type 1 force = -0.00000081 0.00000081 0.03583579 + atom 9 type 1 force = -0.00000081 -0.00000081 0.03583579 + atom 10 type 1 force = 0.00000517 0.00000517 -0.03598334 + atom 11 type 1 force = 0.00001067 0.00000000 -0.03597901 + atom 12 type 1 force = 0.00000517 -0.00000517 -0.03598334 + atom 13 type 1 force = 0.00000000 0.00001067 -0.03597901 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03597301 + atom 15 type 1 force = 0.00000000 -0.00001067 -0.03597901 + atom 16 type 1 force = -0.00000517 0.00000517 -0.03598334 + atom 17 type 1 force = -0.00001067 0.00000000 -0.03597901 + atom 18 type 1 force = -0.00000517 -0.00000517 -0.03598334 + atom 19 type 1 force = 0.00000000 0.00000000 -0.01562209 + atom 20 type 1 force = 0.00000000 0.00001304 -0.01560888 + atom 21 type 1 force = 0.00000000 -0.00001304 -0.01560888 + atom 22 type 1 force = 0.00001304 -0.00000000 -0.01560888 + atom 23 type 1 force = -0.00000655 -0.00000655 -0.01566126 + atom 24 type 1 force = -0.00000655 0.00000655 -0.01566126 + atom 25 type 1 force = -0.00001304 0.00000000 -0.01560888 + atom 26 type 1 force = 0.00000655 -0.00000655 -0.01566126 + atom 27 type 1 force = 0.00000655 0.00000655 -0.01566126 + atom 28 type 1 force = -0.00000669 -0.00000669 0.01578174 + atom 29 type 1 force = -0.00001530 -0.00000000 0.01576541 + atom 30 type 1 force = -0.00000669 0.00000669 0.01578174 + atom 31 type 1 force = 0.00000000 -0.00001530 0.01576541 + atom 32 type 1 force = 0.00000000 0.00000000 0.01582006 + atom 33 type 1 force = -0.00000000 0.00001530 0.01576541 + atom 34 type 1 force = 0.00000669 -0.00000669 0.01578174 + atom 35 type 1 force = 0.00001530 0.00000000 0.01576541 + atom 36 type 1 force = 0.00000669 0.00000669 0.01578174 + + Total force = 0.066636 Total SCF correction = 0.000056 + Energy error = 1.3E-02 Ry + Gradient error = 1.6E-02 Ry/Bohr + + number of scf cycles = 10 + number of bfgs steps = 9 + + energy old = -1420.8993296069 Ry + energy new = -1420.9119640790 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1933539102 bohr + new conv_thr = 0.0000000158 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999632 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999266 0.0000000000 0 0 0 +Al 0.9999999632 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999632 0.9999999632 0.0000000000 0 0 0 +Al 0.9999999632 1.9999999266 0.0000000000 0 0 0 +Al 1.9999999266 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999266 0.9999999632 0.0000000000 0 0 0 +Al 1.9999999266 1.9999999266 0.0000000000 0 0 0 +Al 0.4999999816 0.4999999816 0.7071067430 0 0 0 +Al 0.4999999816 1.4999999450 0.7071067430 0 0 0 +Al 0.4999999816 2.4999999082 0.7071067430 0 0 0 +Al 1.4999999450 0.4999999816 0.7071067430 0 0 0 +Al 1.4999999450 1.4999999450 0.7071067430 0 0 0 +Al 1.4999999450 2.4999999082 0.7071067430 0 0 0 +Al 2.4999999082 0.4999999816 0.7071067430 0 0 0 +Al 2.4999999082 1.4999999450 0.7071067430 0 0 0 +Al 2.4999999082 2.4999999082 0.7071067430 0 0 0 +Al 0.0000000000 0.0000000000 1.2803088605 0 0 1 +Al 0.0000000000 0.9999999632 1.2803040233 0 0 1 +Al 0.0000000000 1.9999999266 1.2803040233 0 0 1 +Al 0.9999999632 0.0000000000 1.2803040233 0 0 1 +Al 0.9999999632 0.9999999632 1.2803452236 0 0 1 +Al 0.9999999632 1.9999999266 1.2803452236 0 0 1 +Al 1.9999999266 0.0000000000 1.2803040233 0 0 1 +Al 1.9999999266 0.9999999632 1.2803452236 0 0 1 +Al 1.9999999266 1.9999999266 1.2803452236 0 0 1 +Al 0.4999999816 0.4999999816 1.8869660492 0 0 1 +Al 0.4999999816 1.4999999450 1.8870053354 0 0 1 +Al 0.4999999816 2.4999999082 1.8869660492 0 0 1 +Al 1.4999999450 0.4999999816 1.8870053354 0 0 1 +Al 1.4999999450 1.4999999450 1.8869345500 0 0 1 +Al 1.4999999450 2.4999999082 1.8870053354 0 0 1 +Al 2.4999999082 0.4999999816 1.8869660492 0 0 1 +Al 2.4999999082 1.4999999450 1.8870053354 0 0 1 +Al 2.4999999082 2.4999999082 1.8869660492 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.064E-05 0.000E+00 + + total cpu time spent up to now is 721.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 3.049E-04 0.000E+00 + + total cpu time spent up to now is 727.1 secs + + total energy = -1420.90424588 Ry + estimated scf accuracy < 0.28358309 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.63E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.202E-03 0.000E+00 + + total cpu time spent up to now is 731.0 secs + + total energy = -1420.89515220 Ry + estimated scf accuracy < 0.07055237 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.53E-05, avg # of iterations = 5.0 + + negative rho (up, down): 1.258E-03 0.000E+00 + + total cpu time spent up to now is 734.9 secs + + total energy = -1420.90720649 Ry + estimated scf accuracy < 0.01548665 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.514E-03 0.000E+00 + + total cpu time spent up to now is 738.8 secs + + total energy = -1420.90610466 Ry + estimated scf accuracy < 0.01344563 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.923E-03 0.000E+00 + + total cpu time spent up to now is 742.6 secs + + total energy = -1420.90704683 Ry + estimated scf accuracy < 0.00046519 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.31E-07, avg # of iterations = 11.0 + + negative rho (up, down): 1.882E-03 0.000E+00 + + total cpu time spent up to now is 747.6 secs + + total energy = -1420.90777134 Ry + estimated scf accuracy < 0.01711525 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.31E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.593E-03 0.000E+00 + + total cpu time spent up to now is 751.5 secs + + total energy = -1420.90610088 Ry + estimated scf accuracy < 0.01279541 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.31E-07, avg # of iterations = 9.0 + + negative rho (up, down): 1.537E-03 0.000E+00 + + total cpu time spent up to now is 755.9 secs + + total energy = -1420.90729651 Ry + estimated scf accuracy < 0.00247434 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.31E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.126E-03 0.000E+00 + + total cpu time spent up to now is 759.7 secs + + total energy = -1420.90701783 Ry + estimated scf accuracy < 0.00243598 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.31E-07, avg # of iterations = 6.0 + + negative rho (up, down): 9.015E-04 0.000E+00 + + total cpu time spent up to now is 763.9 secs + + total energy = -1420.90716930 Ry + estimated scf accuracy < 0.00031910 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.95E-07, avg # of iterations = 1.0 + + negative rho (up, down): 6.267E-04 0.000E+00 + + total cpu time spent up to now is 767.5 secs + + total energy = -1420.90716150 Ry + estimated scf accuracy < 0.00007293 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.75E-08, avg # of iterations = 6.0 + + negative rho (up, down): 3.931E-04 0.000E+00 + + total cpu time spent up to now is 771.6 secs + + total energy = -1420.90716158 Ry + estimated scf accuracy < 0.00040998 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.75E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.898E-04 0.000E+00 + + total cpu time spent up to now is 775.3 secs + + total energy = -1420.90716901 Ry + estimated scf accuracy < 0.00005265 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.87E-08, avg # of iterations = 2.0 + + negative rho (up, down): 9.682E-05 0.000E+00 + + total cpu time spent up to now is 779.3 secs + + total energy = -1420.90717028 Ry + estimated scf accuracy < 0.00001140 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-08, avg # of iterations = 7.0 + + negative rho (up, down): 6.116E-05 0.000E+00 + + total cpu time spent up to now is 783.4 secs + + total energy = -1420.90717521 Ry + estimated scf accuracy < 0.00004084 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.481E-05 0.000E+00 + + total cpu time spent up to now is 787.3 secs + + total energy = -1420.90717473 Ry + estimated scf accuracy < 0.00002464 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.103E-05 0.000E+00 + + total cpu time spent up to now is 791.0 secs + + total energy = -1420.90717375 Ry + estimated scf accuracy < 0.00001488 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.625E-05 0.000E+00 + + total cpu time spent up to now is 794.8 secs + + total energy = -1420.90717418 Ry + estimated scf accuracy < 0.00000158 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-09, avg # of iterations = 7.0 + + negative rho (up, down): 4.706E-05 0.000E+00 + + total cpu time spent up to now is 798.9 secs + + total energy = -1420.90717494 Ry + estimated scf accuracy < 0.00000594 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.477E-05 0.000E+00 + + total cpu time spent up to now is 802.8 secs + + total energy = -1420.90717482 Ry + estimated scf accuracy < 0.00000473 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.407E-05 0.000E+00 + + total cpu time spent up to now is 806.5 secs + + total energy = -1420.90717475 Ry + estimated scf accuracy < 0.00000271 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.344E-05 0.000E+00 + + total cpu time spent up to now is 810.2 secs + + total energy = -1420.90717466 Ry + estimated scf accuracy < 0.00000147 Ry + + iteration # 23 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.366E-05 0.000E+00 + + total cpu time spent up to now is 814.0 secs + + total energy = -1420.90717468 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 24 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.310E-05 0.000E+00 + + total cpu time spent up to now is 818.2 secs + + total energy = -1420.90717482 Ry + estimated scf accuracy < 0.00000140 Ry + + iteration # 25 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.279E-05 0.000E+00 + + total cpu time spent up to now is 821.9 secs + + total energy = -1420.90717478 Ry + estimated scf accuracy < 0.00000096 Ry + + iteration # 26 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.351E-05 0.000E+00 + + total cpu time spent up to now is 825.8 secs + + total energy = -1420.90717478 Ry + estimated scf accuracy < 0.00000039 Ry + + iteration # 27 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.391E-05 0.000E+00 + + total cpu time spent up to now is 829.5 secs + + total energy = -1420.90717477 Ry + estimated scf accuracy < 0.00000023 Ry + + iteration # 28 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.439E-05 0.000E+00 + + total cpu time spent up to now is 833.2 secs + + total energy = -1420.90717477 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 29 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.21E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.368E-05 0.000E+00 + + total cpu time spent up to now is 837.3 secs + + total energy = -1420.90717479 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 30 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.21E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.327E-05 0.000E+00 + + total cpu time spent up to now is 841.0 secs + + total energy = -1420.90717479 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 31 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.29E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.320E-05 0.000E+00 + + total cpu time spent up to now is 844.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.9935 -9.0809 -9.0011 -9.0011 -9.0011 -9.0010 -7.1047 -7.1047 + -7.1047 -7.1046 -7.0447 -7.0447 -7.0447 -7.0447 -6.8169 -5.1610 + -5.1610 -5.1610 -5.1610 -4.8670 -4.8670 -4.8670 -4.8670 -3.6221 + -3.2248 -3.2248 -3.2248 -3.2248 -2.9555 -2.9555 -2.9555 -2.9555 + -1.9855 -1.9855 -1.9855 -1.9855 -1.6926 -1.6926 -1.6926 -1.6926 + -1.3412 -1.3412 -1.3412 -1.3412 -1.1651 -0.6030 -0.6030 -0.6030 + -0.6030 -0.1271 -0.1271 -0.1271 -0.1270 0.3436 0.3436 0.3436 + 0.3436 0.6907 0.6908 0.6908 0.6908 0.9054 0.9054 0.9054 + 0.9054 + + the Fermi energy is 0.2105 ev + +! total energy = -1420.90717479 Ry + total all-electron energy = -17482.047312 Ry + estimated scf accuracy < 4.1E-09 Ry + smearing contrib. (-TS) = -0.04372312 Ry + internal energy E=F+TS = -1420.86345167 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1772.90227008 Ry + hartree contribution = 914.26125309 Ry + xc contribution = -93.15503196 Ry + ewald contribution = 779.68012680 Ry + one-center paw contrib. = -1248.74752951 Ry + + convergence has been achieved in 31 iterations + + negative rho (up, down): 4.320E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03346528 + atom 2 type 1 force = 0.00000000 0.00000041 0.03346353 + atom 3 type 1 force = 0.00000000 -0.00000041 0.03346353 + atom 4 type 1 force = 0.00000041 0.00000000 0.03346353 + atom 5 type 1 force = 0.00000081 0.00000081 0.03346472 + atom 6 type 1 force = 0.00000081 -0.00000081 0.03346472 + atom 7 type 1 force = -0.00000041 -0.00000000 0.03346353 + atom 8 type 1 force = -0.00000081 0.00000081 0.03346472 + atom 9 type 1 force = -0.00000081 -0.00000081 0.03346472 + atom 10 type 1 force = 0.00000599 0.00000599 -0.04874074 + atom 11 type 1 force = 0.00001276 -0.00000000 -0.04873610 + atom 12 type 1 force = 0.00000599 -0.00000599 -0.04874074 + atom 13 type 1 force = -0.00000000 0.00001276 -0.04873610 + atom 14 type 1 force = 0.00000000 0.00000000 -0.04872787 + atom 15 type 1 force = -0.00000000 -0.00001276 -0.04873610 + atom 16 type 1 force = -0.00000599 0.00000599 -0.04874074 + atom 17 type 1 force = -0.00001276 0.00000000 -0.04873610 + atom 18 type 1 force = -0.00000599 -0.00000599 -0.04874074 + atom 19 type 1 force = 0.00000000 0.00000000 0.02309190 + atom 20 type 1 force = 0.00000000 0.00000943 0.02310524 + atom 21 type 1 force = 0.00000000 -0.00000943 0.02310524 + atom 22 type 1 force = 0.00000943 0.00000000 0.02310524 + atom 23 type 1 force = -0.00000445 -0.00000445 0.02305830 + atom 24 type 1 force = -0.00000445 0.00000445 0.02305830 + atom 25 type 1 force = -0.00000943 0.00000000 0.02310524 + atom 26 type 1 force = 0.00000445 -0.00000445 0.02305830 + atom 27 type 1 force = 0.00000445 0.00000445 0.02305830 + atom 28 type 1 force = -0.00000422 -0.00000422 -0.00780744 + atom 29 type 1 force = -0.00000966 0.00000000 -0.00781961 + atom 30 type 1 force = -0.00000422 0.00000422 -0.00780744 + atom 31 type 1 force = 0.00000000 -0.00000966 -0.00781961 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00778090 + atom 33 type 1 force = 0.00000000 0.00000966 -0.00781961 + atom 34 type 1 force = 0.00000422 -0.00000422 -0.00780744 + atom 35 type 1 force = 0.00000966 0.00000000 -0.00781961 + atom 36 type 1 force = 0.00000422 0.00000422 -0.00780744 + + Total force = 0.073105 Total SCF correction = 0.000079 + Energy error = 4.8E-03 Ry + Gradient error = 2.3E-02 Ry/Bohr + + number of scf cycles = 11 + number of bfgs steps = 10 + + energy old = -1420.9119640790 Ry + energy new = -1420.9071747877 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.0864809335 bohr + new conv_thr = 0.0000000158 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999651 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999302 0.0000000000 0 0 0 +Al 0.9999999651 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999651 0.9999999651 0.0000000000 0 0 0 +Al 0.9999999651 1.9999999302 0.0000000000 0 0 0 +Al 1.9999999302 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999302 0.9999999651 0.0000000000 0 0 0 +Al 1.9999999302 1.9999999302 0.0000000000 0 0 0 +Al 0.4999999825 0.4999999825 0.7071067443 0 0 0 +Al 0.4999999825 1.4999999477 0.7071067443 0 0 0 +Al 0.4999999825 2.4999999127 0.7071067443 0 0 0 +Al 1.4999999477 0.4999999825 0.7071067443 0 0 0 +Al 1.4999999477 1.4999999477 0.7071067443 0 0 0 +Al 1.4999999477 2.4999999127 0.7071067443 0 0 0 +Al 2.4999999127 0.4999999825 0.7071067443 0 0 0 +Al 2.4999999127 1.4999999477 0.7071067443 0 0 0 +Al 2.4999999127 2.4999999127 0.7071067443 0 0 0 +Al 0.0000000000 0.0000000000 1.3001188045 0 0 1 +Al 0.0000000000 0.9999999651 1.3001150849 0 0 1 +Al 0.0000000000 1.9999999302 1.3001150849 0 0 1 +Al 0.9999999651 0.0000000000 1.3001150849 0 0 1 +Al 0.9999999651 0.9999999651 1.3001570164 0 0 1 +Al 0.9999999651 1.9999999302 1.3001570164 0 0 1 +Al 1.9999999302 0.0000000000 1.3001150849 0 0 1 +Al 1.9999999302 0.9999999651 1.3001570164 0 0 1 +Al 1.9999999302 1.9999999302 1.3001570164 0 0 1 +Al 0.4999999825 0.4999999825 1.8772857016 0 0 1 +Al 0.4999999825 1.4999999477 1.8773235969 0 0 1 +Al 0.4999999825 2.4999999127 1.8772857016 0 0 1 +Al 1.4999999477 0.4999999825 1.8773235969 0 0 1 +Al 1.4999999477 1.4999999477 1.8772538638 0 0 1 +Al 1.4999999477 2.4999999127 1.8773235969 0 0 1 +Al 2.4999999127 0.4999999825 1.8772857016 0 0 1 +Al 2.4999999127 1.4999999477 1.8773235969 0 0 1 +Al 2.4999999127 2.4999999127 1.8772857016 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.919E-05 0.000E+00 + + total cpu time spent up to now is 848.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 9.987E-06 0.000E+00 + + total cpu time spent up to now is 854.3 secs + + total energy = -1420.91948419 Ry + estimated scf accuracy < 0.08362806 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.74E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.777E-07 0.000E+00 + + total cpu time spent up to now is 858.0 secs + + total energy = -1420.91689092 Ry + estimated scf accuracy < 0.02044649 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.89E-05, avg # of iterations = 6.0 + + negative rho (up, down): 1.094E-07 0.000E+00 + + total cpu time spent up to now is 862.1 secs + + total energy = -1420.92066482 Ry + estimated scf accuracy < 0.00618869 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.73E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.431E-08 0.000E+00 + + total cpu time spent up to now is 866.1 secs + + total energy = -1420.92026365 Ry + estimated scf accuracy < 0.00455074 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.21E-06, avg # of iterations = 2.0 + + total cpu time spent up to now is 869.9 secs + + total energy = -1420.92060854 Ry + estimated scf accuracy < 0.00014518 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 11.0 + + total cpu time spent up to now is 874.5 secs + + total energy = -1420.92074066 Ry + estimated scf accuracy < 0.00277495 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.371E-08 0.000E+00 + + total cpu time spent up to now is 878.3 secs + + total energy = -1420.92047173 Ry + estimated scf accuracy < 0.00189335 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 8.0 + + negative rho (up, down): 1.553E-08 0.000E+00 + + total cpu time spent up to now is 882.8 secs + + total energy = -1420.92067987 Ry + estimated scf accuracy < 0.00062146 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.966E-08 0.000E+00 + + total cpu time spent up to now is 886.7 secs + + total energy = -1420.92064644 Ry + estimated scf accuracy < 0.00048034 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.196E-07 0.000E+00 + + total cpu time spent up to now is 890.5 secs + + total energy = -1420.92065025 Ry + estimated scf accuracy < 0.00007111 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.58E-08, avg # of iterations = 6.0 + + negative rho (up, down): 1.822E-06 0.000E+00 + + total cpu time spent up to now is 894.7 secs + + total energy = -1420.92065947 Ry + estimated scf accuracy < 0.00009040 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.58E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.804E-06 0.000E+00 + + total cpu time spent up to now is 898.5 secs + + total energy = -1420.92066195 Ry + estimated scf accuracy < 0.00001236 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.292E-05 0.000E+00 + + total cpu time spent up to now is 902.7 secs + + total energy = -1420.92066302 Ry + estimated scf accuracy < 0.00000094 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.67E-10, avg # of iterations = 11.0 + + negative rho (up, down): 1.642E-05 0.000E+00 + + total cpu time spent up to now is 907.2 secs + + total energy = -1420.92066386 Ry + estimated scf accuracy < 0.00001663 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.67E-10, avg # of iterations = 2.0 + + negative rho (up, down): 3.390E-05 0.000E+00 + + total cpu time spent up to now is 911.1 secs + + total energy = -1420.92066244 Ry + estimated scf accuracy < 0.00000995 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.67E-10, avg # of iterations = 9.0 + + negative rho (up, down): 4.007E-05 0.000E+00 + + total cpu time spent up to now is 915.5 secs + + total energy = -1420.92066346 Ry + estimated scf accuracy < 0.00000779 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.67E-10, avg # of iterations = 4.0 + + negative rho (up, down): 4.119E-05 0.000E+00 + + total cpu time spent up to now is 919.4 secs + + total energy = -1420.92066348 Ry + estimated scf accuracy < 0.00000167 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.67E-10, avg # of iterations = 6.0 + + negative rho (up, down): 4.286E-05 0.000E+00 + + total cpu time spent up to now is 923.2 secs + + total energy = -1420.92066356 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.17E-11, avg # of iterations = 8.0 + + negative rho (up, down): 4.309E-05 0.000E+00 + + total cpu time spent up to now is 926.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.9890 -9.1130 -8.9970 -8.9969 -8.9969 -8.9969 -7.1368 -7.1368 + -7.1368 -7.1368 -7.0410 -7.0409 -7.0409 -7.0409 -6.7742 -5.1940 + -5.1940 -5.1940 -5.1940 -4.8255 -4.8255 -4.8255 -4.8255 -3.5887 + -3.2215 -3.2215 -3.2215 -3.2215 -2.9145 -2.9145 -2.9145 -2.9145 + -1.9846 -1.9846 -1.9845 -1.9845 -1.6607 -1.6607 -1.6607 -1.6607 + -1.3744 -1.3743 -1.3743 -1.3743 -1.1214 -0.5950 -0.5949 -0.5949 + -0.5949 -0.1756 -0.1756 -0.1755 -0.1755 0.3724 0.3724 0.3724 + 0.3724 0.7242 0.7243 0.7243 0.7244 0.9538 0.9538 0.9538 + 0.9538 + + the Fermi energy is 0.2079 ev + +! total energy = -1420.92066357 Ry + total all-electron energy = -17482.060801 Ry + estimated scf accuracy < 7.2E-09 Ry + smearing contrib. (-TS) = -0.02690118 Ry + internal energy E=F+TS = -1420.89376239 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1775.18238664 Ry + hartree contribution = 915.46782345 Ry + xc contribution = -93.24504807 Ry + ewald contribution = 780.82872294 Ry + one-center paw contrib. = -1248.76287406 Ry + + convergence has been achieved in 19 iterations + + negative rho (up, down): 4.309E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03488884 + atom 2 type 1 force = 0.00000000 0.00000002 0.03488704 + atom 3 type 1 force = 0.00000000 -0.00000002 0.03488704 + atom 4 type 1 force = 0.00000002 0.00000000 0.03488704 + atom 5 type 1 force = 0.00000067 0.00000067 0.03488847 + atom 6 type 1 force = 0.00000067 -0.00000067 0.03488847 + atom 7 type 1 force = -0.00000002 0.00000000 0.03488704 + atom 8 type 1 force = -0.00000067 0.00000067 0.03488847 + atom 9 type 1 force = -0.00000067 -0.00000067 0.03488847 + atom 10 type 1 force = 0.00000590 0.00000590 -0.04126714 + atom 11 type 1 force = 0.00001207 0.00000000 -0.04126238 + atom 12 type 1 force = 0.00000590 -0.00000590 -0.04126714 + atom 13 type 1 force = 0.00000000 0.00001207 -0.04126238 + atom 14 type 1 force = 0.00000000 0.00000000 -0.04125459 + atom 15 type 1 force = 0.00000000 -0.00001207 -0.04126238 + atom 16 type 1 force = -0.00000590 0.00000590 -0.04126714 + atom 17 type 1 force = -0.00001207 -0.00000000 -0.04126238 + atom 18 type 1 force = -0.00000590 -0.00000590 -0.04126714 + atom 19 type 1 force = 0.00000000 0.00000000 0.00249281 + atom 20 type 1 force = 0.00000000 0.00001133 0.00250637 + atom 21 type 1 force = -0.00000000 -0.00001133 0.00250637 + atom 22 type 1 force = 0.00001133 0.00000000 0.00250637 + atom 23 type 1 force = -0.00000532 -0.00000532 0.00245596 + atom 24 type 1 force = -0.00000532 0.00000532 0.00245596 + atom 25 type 1 force = -0.00001133 0.00000000 0.00250637 + atom 26 type 1 force = 0.00000532 -0.00000532 0.00245596 + atom 27 type 1 force = 0.00000532 0.00000532 0.00245596 + atom 28 type 1 force = -0.00000574 -0.00000574 0.00389617 + atom 29 type 1 force = -0.00001317 0.00000000 0.00388148 + atom 30 type 1 force = -0.00000574 0.00000574 0.00389617 + atom 31 type 1 force = 0.00000000 -0.00001317 0.00388148 + atom 32 type 1 force = 0.00000000 0.00000000 0.00392908 + atom 33 type 1 force = 0.00000000 0.00001317 0.00388148 + atom 34 type 1 force = 0.00000574 -0.00000574 0.00389617 + atom 35 type 1 force = 0.00001317 0.00000000 0.00388148 + atom 36 type 1 force = 0.00000574 0.00000574 0.00389617 + + Total force = 0.013852 Total SCF correction = 0.000111 + Energy error = 8.7E-03 Ry + Gradient error = 3.9E-03 Ry/Bohr + + number of scf cycles = 12 + number of bfgs steps = 10 + + energy old = -1420.9119640790 Ry + energy new = -1420.9206635742 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2594428005 bohr + new conv_thr = 0.0000000039 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999718 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999437 0.0000000000 0 0 0 +Al 0.9999999718 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999718 0.9999999718 0.0000000000 0 0 0 +Al 0.9999999718 1.9999999437 0.0000000000 0 0 0 +Al 1.9999999437 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999437 0.9999999718 0.0000000000 0 0 0 +Al 1.9999999437 1.9999999437 0.0000000000 0 0 0 +Al 0.4999999859 0.4999999859 0.7071067490 0 0 0 +Al 0.4999999859 1.4999999578 0.7071067490 0 0 0 +Al 0.4999999859 2.4999999295 0.7071067490 0 0 0 +Al 1.4999999578 0.4999999859 0.7071067490 0 0 0 +Al 1.4999999578 1.4999999578 0.7071067490 0 0 0 +Al 1.4999999578 2.4999999295 0.7071067490 0 0 0 +Al 2.4999999295 0.4999999859 0.7071067490 0 0 0 +Al 2.4999999295 1.4999999578 0.7071067490 0 0 0 +Al 2.4999999295 2.4999999295 0.7071067490 0 0 0 +Al 0.0000000000 0.0000000000 1.3318829903 0 0 1 +Al 0.0000000000 0.9999999718 1.3318813488 0 0 1 +Al 0.0000000000 1.9999999437 1.3318813488 0 0 1 +Al 0.9999999718 0.0000000000 1.3318813488 0 0 1 +Al 0.9999999718 0.9999999718 1.3319098673 0 0 1 +Al 0.9999999718 1.9999999437 1.3319098673 0 0 1 +Al 1.9999999437 0.0000000000 1.3318813488 0 0 1 +Al 1.9999999437 0.9999999718 1.3319098673 0 0 1 +Al 1.9999999437 1.9999999437 1.3319098673 0 0 1 +Al 0.4999999859 0.4999999859 1.9253705517 0 0 1 +Al 0.4999999859 1.4999999578 1.9253989372 0 0 1 +Al 0.4999999859 2.4999999295 1.9253705517 0 0 1 +Al 1.4999999578 0.4999999859 1.9253989372 0 0 1 +Al 1.4999999578 1.4999999578 1.9253485943 0 0 1 +Al 1.4999999578 2.4999999295 1.9253989372 0 0 1 +Al 2.4999999295 0.4999999859 1.9253705517 0 0 1 +Al 2.4999999295 1.4999999578 1.9253989372 0 0 1 +Al 2.4999999295 2.4999999295 1.9253705517 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.841E-05 0.000E+00 + + total cpu time spent up to now is 931.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 17.0 + + negative rho (up, down): 8.264E-04 0.000E+00 + + total cpu time spent up to now is 937.7 secs + + total energy = -1420.91578609 Ry + estimated scf accuracy < 0.28601092 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-04, avg # of iterations = 1.0 + + negative rho (up, down): 2.776E-03 0.000E+00 + + total cpu time spent up to now is 941.5 secs + + total energy = -1420.91515584 Ry + estimated scf accuracy < 0.05342730 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.95E-05, avg # of iterations = 2.0 + + negative rho (up, down): 4.153E-03 0.000E+00 + + total cpu time spent up to now is 945.3 secs + + total energy = -1420.91927086 Ry + estimated scf accuracy < 0.00224561 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-06, avg # of iterations = 11.0 + + negative rho (up, down): 3.662E-03 0.000E+00 + + total cpu time spent up to now is 950.1 secs + + total energy = -1420.92215739 Ry + estimated scf accuracy < 0.01560260 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.448E-03 0.000E+00 + + total cpu time spent up to now is 953.9 secs + + total energy = -1420.92205154 Ry + estimated scf accuracy < 0.00936234 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-06, avg # of iterations = 1.0 + + negative rho (up, down): 7.343E-04 0.000E+00 + + total cpu time spent up to now is 957.8 secs + + total energy = -1420.91965767 Ry + estimated scf accuracy < 0.00749582 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-06, avg # of iterations = 9.0 + + negative rho (up, down): 1.249E-03 0.000E+00 + + total cpu time spent up to now is 962.2 secs + + total energy = -1420.92239834 Ry + estimated scf accuracy < 0.02384259 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.498E-03 0.000E+00 + + total cpu time spent up to now is 966.3 secs + + total energy = -1420.92204490 Ry + estimated scf accuracy < 0.01519928 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.724E-03 0.000E+00 + + total cpu time spent up to now is 970.3 secs + + total energy = -1420.92139346 Ry + estimated scf accuracy < 0.01066444 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-06, avg # of iterations = 6.0 + + negative rho (up, down): 1.581E-03 0.000E+00 + + total cpu time spent up to now is 974.3 secs + + total energy = -1420.92161125 Ry + estimated scf accuracy < 0.00168785 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.265E-03 0.000E+00 + + total cpu time spent up to now is 978.1 secs + + total energy = -1420.92166435 Ry + estimated scf accuracy < 0.00091836 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.112E-04 0.000E+00 + + total cpu time spent up to now is 981.9 secs + + total energy = -1420.92152878 Ry + estimated scf accuracy < 0.00088747 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.22E-07, avg # of iterations = 4.0 + + negative rho (up, down): 6.617E-04 0.000E+00 + + total cpu time spent up to now is 985.9 secs + + total energy = -1420.92165647 Ry + estimated scf accuracy < 0.00007755 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-08, avg # of iterations = 6.0 + + negative rho (up, down): 5.736E-04 0.000E+00 + + total cpu time spent up to now is 990.0 secs + + total energy = -1420.92166954 Ry + estimated scf accuracy < 0.00013223 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.751E-04 0.000E+00 + + total cpu time spent up to now is 993.8 secs + + total energy = -1420.92165778 Ry + estimated scf accuracy < 0.00008896 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.755E-05 0.000E+00 + + total cpu time spent up to now is 997.6 secs + + total energy = -1420.92166472 Ry + estimated scf accuracy < 0.00000185 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-09, avg # of iterations = 13.0 + + negative rho (up, down): 1.067E-04 0.000E+00 + + total cpu time spent up to now is 1002.6 secs + + total energy = -1420.92166565 Ry + estimated scf accuracy < 0.00011644 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-09, avg # of iterations = 9.0 + + negative rho (up, down): 6.826E-05 0.000E+00 + + total cpu time spent up to now is 1007.2 secs + + total energy = -1420.92166515 Ry + estimated scf accuracy < 0.00004281 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.003E-05 0.000E+00 + + total cpu time spent up to now is 1011.2 secs + + total energy = -1420.92166553 Ry + estimated scf accuracy < 0.00001131 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-09, avg # of iterations = 1.0 + + negative rho (up, down): 3.934E-05 0.000E+00 + + total cpu time spent up to now is 1015.2 secs + + total energy = -1420.92166501 Ry + estimated scf accuracy < 0.00000960 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.140E-05 0.000E+00 + + total cpu time spent up to now is 1019.0 secs + + total energy = -1420.92166513 Ry + estimated scf accuracy < 0.00000218 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.574E-05 0.000E+00 + + total cpu time spent up to now is 1022.9 secs + + total energy = -1420.92166506 Ry + estimated scf accuracy < 0.00000130 Ry + + iteration # 23 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.439E-05 0.000E+00 + + total cpu time spent up to now is 1026.9 secs + + total energy = -1420.92166519 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 24 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.62E-11, avg # of iterations = 12.0 + + negative rho (up, down): 4.327E-05 0.000E+00 + + total cpu time spent up to now is 1031.7 secs + + total energy = -1420.92166520 Ry + estimated scf accuracy < 0.00000028 Ry + + iteration # 25 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.62E-11, avg # of iterations = 3.0 + + negative rho (up, down): 4.323E-05 0.000E+00 + + total cpu time spent up to now is 1035.6 secs + + total energy = -1420.92166521 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 26 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.62E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.321E-05 0.000E+00 + + total cpu time spent up to now is 1039.7 secs + + total energy = -1420.92166521 Ry + estimated scf accuracy < 5.0E-09 Ry + + iteration # 27 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.67E-12, avg # of iterations = 9.0 + + negative rho (up, down): 4.373E-05 0.000E+00 + + total cpu time spent up to now is 1043.9 secs + + total energy = -1420.92166521 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 28 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.67E-12, avg # of iterations = 2.0 + + negative rho (up, down): 4.354E-05 0.000E+00 + + total cpu time spent up to now is 1047.6 secs + + total energy = -1420.92166521 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 29 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.67E-12, avg # of iterations = 6.0 + + negative rho (up, down): 4.324E-05 0.000E+00 + + total cpu time spent up to now is 1050.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.8218 -9.1148 -8.8276 -8.8275 -8.8275 -8.8275 -7.1367 -7.1367 + -7.1367 -7.1366 -6.8678 -6.8678 -6.8678 -6.8678 -6.8041 -5.1914 + -5.1914 -5.1914 -5.1913 -4.8521 -4.8521 -4.8521 -4.8521 -3.6792 + -3.0404 -3.0404 -3.0404 -3.0404 -2.9359 -2.9359 -2.9359 -2.9359 + -1.7886 -1.7886 -1.7885 -1.7885 -1.7470 -1.7470 -1.7470 -1.7470 + -1.3730 -1.3729 -1.3729 -1.3729 -1.2726 -0.4409 -0.4409 -0.4409 + -0.4409 -0.1689 -0.1689 -0.1689 -0.1689 0.3009 0.3009 0.3009 + 0.3009 0.5830 0.5830 0.5830 0.5831 0.9145 0.9145 0.9145 + 0.9145 + + the Fermi energy is 0.1896 ev + +! total energy = -1420.92166521 Ry + total all-electron energy = -17482.061802 Ry + estimated scf accuracy < 9.4E-10 Ry + smearing contrib. (-TS) = -0.07730677 Ry + internal energy E=F+TS = -1420.84435844 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1731.51404178 Ry + hartree contribution = 893.55107017 Ry + xc contribution = -92.82054671 Ry + ewald contribution = 758.60217770 Ry + one-center paw contrib. = -1248.66301784 Ry + + convergence has been achieved in 29 iterations + + negative rho (up, down): 4.324E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03330028 + atom 2 type 1 force = 0.00000000 0.00000037 0.03329879 + atom 3 type 1 force = -0.00000000 -0.00000037 0.03329879 + atom 4 type 1 force = 0.00000037 0.00000000 0.03329879 + atom 5 type 1 force = 0.00000044 0.00000044 0.03329977 + atom 6 type 1 force = 0.00000044 -0.00000044 0.03329977 + atom 7 type 1 force = -0.00000037 0.00000000 0.03329879 + atom 8 type 1 force = -0.00000044 0.00000044 0.03329977 + atom 9 type 1 force = -0.00000044 -0.00000044 0.03329977 + atom 10 type 1 force = 0.00000305 0.00000305 -0.02886492 + atom 11 type 1 force = 0.00000596 0.00000000 -0.02886251 + atom 12 type 1 force = 0.00000305 -0.00000305 -0.02886492 + atom 13 type 1 force = -0.00000000 0.00000596 -0.02886251 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02885877 + atom 15 type 1 force = 0.00000000 -0.00000596 -0.02886251 + atom 16 type 1 force = -0.00000305 0.00000305 -0.02886492 + atom 17 type 1 force = -0.00000596 0.00000000 -0.02886251 + atom 18 type 1 force = -0.00000305 -0.00000305 -0.02886492 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00215845 + atom 20 type 1 force = -0.00000000 0.00000711 -0.00215128 + atom 21 type 1 force = -0.00000000 -0.00000711 -0.00215128 + atom 22 type 1 force = 0.00000711 0.00000000 -0.00215128 + atom 23 type 1 force = -0.00000304 -0.00000304 -0.00218033 + atom 24 type 1 force = -0.00000304 0.00000304 -0.00218033 + atom 25 type 1 force = -0.00000711 -0.00000000 -0.00215128 + atom 26 type 1 force = 0.00000304 -0.00000304 -0.00218033 + atom 27 type 1 force = 0.00000304 0.00000304 -0.00218033 + atom 28 type 1 force = -0.00000335 -0.00000335 -0.00226936 + atom 29 type 1 force = -0.00000744 -0.00000000 -0.00227857 + atom 30 type 1 force = -0.00000335 0.00000335 -0.00226936 + atom 31 type 1 force = -0.00000000 -0.00000744 -0.00227857 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00224941 + atom 33 type 1 force = 0.00000000 0.00000744 -0.00227857 + atom 34 type 1 force = 0.00000335 -0.00000335 -0.00226936 + atom 35 type 1 force = 0.00000744 0.00000000 -0.00227857 + atom 36 type 1 force = 0.00000335 0.00000335 -0.00226936 + + Total force = 0.009413 Total SCF correction = 0.000040 + Energy error = 1.0E-03 Ry + Gradient error = 2.3E-03 Ry/Bohr + + number of scf cycles = 13 + number of bfgs steps = 11 + + energy old = -1420.9206635742 Ry + energy new = -1420.9216652114 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1032210920 bohr + new conv_thr = 0.0000000023 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999691 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999382 0.0000000000 0 0 0 +Al 0.9999999691 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999691 0.9999999691 0.0000000000 0 0 0 +Al 0.9999999691 1.9999999382 0.0000000000 0 0 0 +Al 1.9999999382 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999382 0.9999999691 0.0000000000 0 0 0 +Al 1.9999999382 1.9999999382 0.0000000000 0 0 0 +Al 0.4999999845 0.4999999845 0.7071067471 0 0 0 +Al 0.4999999845 1.4999999537 0.7071067471 0 0 0 +Al 0.4999999845 2.4999999228 0.7071067471 0 0 0 +Al 1.4999999537 0.4999999845 0.7071067471 0 0 0 +Al 1.4999999537 1.4999999537 0.7071067471 0 0 0 +Al 1.4999999537 2.4999999228 0.7071067471 0 0 0 +Al 2.4999999228 0.4999999845 0.7071067471 0 0 0 +Al 2.4999999228 1.4999999537 0.7071067471 0 0 0 +Al 2.4999999228 2.4999999228 0.7071067471 0 0 0 +Al 0.0000000000 0.0000000000 1.3188894806 0 0 1 +Al 0.0000000000 0.9999999691 1.3188887962 0 0 1 +Al 0.0000000000 1.9999999382 1.3188887962 0 0 1 +Al 0.9999999691 0.0000000000 1.3188887962 0 0 1 +Al 0.9999999691 0.9999999691 1.3189157138 0 0 1 +Al 0.9999999691 1.9999999382 1.3189157138 0 0 1 +Al 1.9999999382 0.0000000000 1.3188887962 0 0 1 +Al 1.9999999382 0.9999999691 1.3189157138 0 0 1 +Al 1.9999999382 1.9999999382 1.3189157138 0 0 1 +Al 0.4999999845 0.4999999845 1.9062357344 0 0 1 +Al 0.4999999845 1.4999999537 1.9062658394 0 0 1 +Al 0.4999999845 2.4999999228 1.9062357344 0 0 1 +Al 1.4999999537 0.4999999845 1.9062658394 0 0 1 +Al 1.4999999537 1.4999999537 1.9062144671 0 0 1 +Al 1.4999999537 2.4999999228 1.9062658394 0 0 1 +Al 2.4999999228 0.4999999845 1.9062357344 0 0 1 +Al 2.4999999228 1.4999999537 1.9062658394 0 0 1 +Al 2.4999999228 2.4999999228 1.9062357344 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 7.346E-05 0.000E+00 + + total cpu time spent up to now is 1055.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 11.0 + + negative rho (up, down): 3.523E-06 0.000E+00 + + total cpu time spent up to now is 1060.6 secs + + total energy = -1420.92192591 Ry + estimated scf accuracy < 0.04041390 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.74E-05, avg # of iterations = 1.0 + + negative rho (up, down): 4.958E-08 0.000E+00 + + total cpu time spent up to now is 1064.5 secs + + total energy = -1420.92297202 Ry + estimated scf accuracy < 0.00415264 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.85E-06, avg # of iterations = 4.0 + + negative rho (up, down): 1.030E-08 0.000E+00 + + total cpu time spent up to now is 1068.5 secs + + total energy = -1420.92371422 Ry + estimated scf accuracy < 0.00031890 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.95E-07, avg # of iterations = 4.0 + + total cpu time spent up to now is 1072.6 secs + + total energy = -1420.92374754 Ry + estimated scf accuracy < 0.00018374 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-07, avg # of iterations = 4.0 + + total cpu time spent up to now is 1076.5 secs + + total energy = -1420.92377531 Ry + estimated scf accuracy < 0.00008141 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.54E-08, avg # of iterations = 2.0 + + total cpu time spent up to now is 1080.3 secs + + total energy = -1420.92378167 Ry + estimated scf accuracy < 0.00000996 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.22E-09, avg # of iterations = 7.0 + + negative rho (up, down): 3.993E-08 0.000E+00 + + total cpu time spent up to now is 1084.2 secs + + total energy = -1420.92378494 Ry + estimated scf accuracy < 0.00000354 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.28E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.071E-07 0.000E+00 + + total cpu time spent up to now is 1088.2 secs + + total energy = -1420.92378659 Ry + estimated scf accuracy < 0.00000179 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.66E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.567E-05 0.000E+00 + + total cpu time spent up to now is 1092.0 secs + + total energy = -1420.92378720 Ry + estimated scf accuracy < 0.00000181 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.66E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.030E-05 0.000E+00 + + total cpu time spent up to now is 1096.1 secs + + total energy = -1420.92378774 Ry + estimated scf accuracy < 0.00000124 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.386E-05 0.000E+00 + + total cpu time spent up to now is 1100.0 secs + + total energy = -1420.92378735 Ry + estimated scf accuracy < 0.00000141 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.987E-05 0.000E+00 + + total cpu time spent up to now is 1103.8 secs + + total energy = -1420.92378759 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.099E-05 0.000E+00 + + total cpu time spent up to now is 1107.8 secs + + total energy = -1420.92378762 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-11, avg # of iterations = 9.0 + + negative rho (up, down): 4.221E-05 0.000E+00 + + total cpu time spent up to now is 1112.3 secs + + total energy = -1420.92378763 Ry + estimated scf accuracy < 5.1E-09 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.72E-12, avg # of iterations = 4.0 + + negative rho (up, down): 4.343E-05 0.000E+00 + + total cpu time spent up to now is 1115.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.8822 -9.1108 -8.8888 -8.8887 -8.8887 -8.8887 -7.1333 -7.1333 + -7.1333 -7.1333 -6.9304 -6.9304 -6.9304 -6.9304 -6.7909 -5.1890 + -5.1890 -5.1890 -5.1890 -4.8402 -4.8401 -4.8401 -4.8401 -3.6410 + -3.1062 -3.1062 -3.1062 -3.1062 -2.9259 -2.9259 -2.9259 -2.9259 + -1.8599 -1.8599 -1.8599 -1.8599 -1.7105 -1.7105 -1.7105 -1.7105 + -1.3703 -1.3703 -1.3703 -1.3703 -1.2123 -0.4951 -0.4951 -0.4951 + -0.4951 -0.1681 -0.1681 -0.1680 -0.1680 0.3304 0.3304 0.3304 + 0.3304 0.6407 0.6407 0.6407 0.6408 0.9304 0.9304 0.9304 + 0.9304 + + the Fermi energy is 0.1983 ev + +! total energy = -1420.92378762 Ry + total all-electron energy = -17482.063925 Ry + estimated scf accuracy < 1.3E-09 Ry + smearing contrib. (-TS) = -0.05690474 Ry + internal energy E=F+TS = -1420.86688288 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1748.96824466 Ry + hartree contribution = 902.32446610 Ry + xc contribution = -92.98604666 Ry + ewald contribution = 767.46374510 Ry + one-center paw contrib. = -1248.70080275 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 4.343E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03408807 + atom 2 type 1 force = 0.00000000 0.00000040 0.03408655 + atom 3 type 1 force = -0.00000000 -0.00000040 0.03408655 + atom 4 type 1 force = 0.00000040 0.00000000 0.03408655 + atom 5 type 1 force = 0.00000042 0.00000042 0.03408758 + atom 6 type 1 force = 0.00000042 -0.00000042 0.03408758 + atom 7 type 1 force = -0.00000040 -0.00000000 0.03408655 + atom 8 type 1 force = -0.00000042 0.00000042 0.03408758 + atom 9 type 1 force = -0.00000042 -0.00000042 0.03408758 + atom 10 type 1 force = 0.00000329 0.00000329 -0.03326925 + atom 11 type 1 force = 0.00000631 0.00000000 -0.03326677 + atom 12 type 1 force = 0.00000329 -0.00000329 -0.03326925 + atom 13 type 1 force = -0.00000000 0.00000631 -0.03326677 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03326281 + atom 15 type 1 force = 0.00000000 -0.00000631 -0.03326677 + atom 16 type 1 force = -0.00000329 0.00000329 -0.03326925 + atom 17 type 1 force = -0.00000631 0.00000000 -0.03326677 + atom 18 type 1 force = -0.00000329 -0.00000329 -0.03326925 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00039721 + atom 20 type 1 force = 0.00000000 0.00000802 -0.00039004 + atom 21 type 1 force = -0.00000000 -0.00000802 -0.00039004 + atom 22 type 1 force = 0.00000802 -0.00000000 -0.00039004 + atom 23 type 1 force = -0.00000322 -0.00000322 -0.00041924 + atom 24 type 1 force = -0.00000322 0.00000322 -0.00041924 + atom 25 type 1 force = -0.00000802 0.00000000 -0.00039004 + atom 26 type 1 force = 0.00000322 -0.00000322 -0.00041924 + atom 27 type 1 force = 0.00000322 0.00000322 -0.00041924 + atom 28 type 1 force = -0.00000342 -0.00000342 -0.00041339 + atom 29 type 1 force = -0.00000738 0.00000000 -0.00042417 + atom 30 type 1 force = -0.00000342 0.00000342 -0.00041339 + atom 31 type 1 force = -0.00000000 -0.00000738 -0.00042417 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00039313 + atom 33 type 1 force = 0.00000000 0.00000738 -0.00042417 + atom 34 type 1 force = 0.00000342 -0.00000342 -0.00041339 + atom 35 type 1 force = 0.00000738 0.00000000 -0.00042417 + atom 36 type 1 force = 0.00000342 0.00000342 -0.00041339 + + Total force = 0.001740 Total SCF correction = 0.000039 + Energy error = 2.1E-03 Ry + Gradient error = 4.2E-04 Ry/Bohr + + number of scf cycles = 14 + number of bfgs steps = 12 + + energy old = -1420.9216652114 Ry + energy new = -1420.9237876248 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0237709861 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999684 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999370 0.0000000000 0 0 0 +Al 0.9999999684 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999684 0.9999999684 0.0000000000 0 0 0 +Al 0.9999999684 1.9999999370 0.0000000000 0 0 0 +Al 1.9999999370 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999370 0.9999999684 0.0000000000 0 0 0 +Al 1.9999999370 1.9999999370 0.0000000000 0 0 0 +Al 0.4999999842 0.4999999842 0.7071067467 0 0 0 +Al 0.4999999842 1.4999999528 0.7071067467 0 0 0 +Al 0.4999999842 2.4999999212 0.7071067467 0 0 0 +Al 1.4999999528 0.4999999842 0.7071067467 0 0 0 +Al 1.4999999528 1.4999999528 0.7071067467 0 0 0 +Al 1.4999999528 2.4999999212 0.7071067467 0 0 0 +Al 2.4999999212 0.4999999842 0.7071067467 0 0 0 +Al 2.4999999212 1.4999999528 0.7071067467 0 0 0 +Al 2.4999999212 2.4999999212 0.7071067467 0 0 0 +Al 0.0000000000 0.0000000000 1.3158925938 0 0 1 +Al 0.0000000000 0.9999999684 1.3158934815 0 0 1 +Al 0.0000000000 1.9999999370 1.3158934815 0 0 1 +Al 0.9999999684 0.0000000000 1.3158934815 0 0 1 +Al 0.9999999684 0.9999999684 1.3159145111 0 0 1 +Al 0.9999999684 1.9999999370 1.3159145111 0 0 1 +Al 1.9999999370 0.0000000000 1.3158934815 0 0 1 +Al 1.9999999370 0.9999999684 1.3159145111 0 0 1 +Al 1.9999999370 1.9999999370 1.3159145111 0 0 1 +Al 0.4999999842 0.4999999842 1.9018308466 0 0 1 +Al 0.4999999842 1.4999999528 1.9018592451 0 0 1 +Al 0.4999999842 2.4999999212 1.9018308466 0 0 1 +Al 1.4999999528 0.4999999842 1.9018592451 0 0 1 +Al 1.4999999528 1.4999999528 1.9018135751 0 0 1 +Al 1.4999999528 2.4999999212 1.9018592451 0 0 1 +Al 2.4999999212 0.4999999842 1.9018308466 0 0 1 +Al 2.4999999212 1.4999999528 1.9018592451 0 0 1 +Al 2.4999999212 2.4999999212 1.9018308466 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.454E-05 0.000E+00 + + total cpu time spent up to now is 1120.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 2.335E-05 0.000E+00 + + total cpu time spent up to now is 1124.7 secs + + total energy = -1420.92382396 Ry + estimated scf accuracy < 0.00154595 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-06, avg # of iterations = 1.0 + + negative rho (up, down): 8.897E-06 0.000E+00 + + total cpu time spent up to now is 1128.4 secs + + total energy = -1420.92375597 Ry + estimated scf accuracy < 0.00043451 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.02E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.296E-05 0.000E+00 + + total cpu time spent up to now is 1132.3 secs + + total energy = -1420.92383127 Ry + estimated scf accuracy < 0.00013132 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.22E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.668E-05 0.000E+00 + + total cpu time spent up to now is 1136.0 secs + + total energy = -1420.92384506 Ry + estimated scf accuracy < 0.00000333 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-09, avg # of iterations = 6.0 + + negative rho (up, down): 1.533E-05 0.000E+00 + + total cpu time spent up to now is 1140.3 secs + + total energy = -1420.92384609 Ry + estimated scf accuracy < 0.00002937 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-09, avg # of iterations = 4.0 + + negative rho (up, down): 1.910E-05 0.000E+00 + + total cpu time spent up to now is 1144.4 secs + + total energy = -1420.92384740 Ry + estimated scf accuracy < 0.00000234 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.17E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.240E-05 0.000E+00 + + total cpu time spent up to now is 1148.3 secs + + total energy = -1420.92384761 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.40E-10, avg # of iterations = 9.0 + + negative rho (up, down): 2.555E-05 0.000E+00 + + total cpu time spent up to now is 1152.7 secs + + total energy = -1420.92384771 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.70E-11, avg # of iterations = 9.0 + + negative rho (up, down): 3.742E-05 0.000E+00 + + total cpu time spent up to now is 1157.1 secs + + total energy = -1420.92384768 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.70E-11, avg # of iterations = 7.0 + + negative rho (up, down): 3.919E-05 0.000E+00 + + total cpu time spent up to now is 1161.4 secs + + total energy = -1420.92384773 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.70E-11, avg # of iterations = 4.0 + + negative rho (up, down): 4.001E-05 0.000E+00 + + total cpu time spent up to now is 1165.4 secs + + total energy = -1420.92384772 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.70E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.243E-05 0.000E+00 + + total cpu time spent up to now is 1169.1 secs + + total energy = -1420.92384769 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.70E-11, avg # of iterations = 4.0 + + negative rho (up, down): 4.279E-05 0.000E+00 + + total cpu time spent up to now is 1173.3 secs + + total energy = -1420.92384771 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.71E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.299E-05 0.000E+00 + + total cpu time spent up to now is 1177.0 secs + + total energy = -1420.92384771 Ry + estimated scf accuracy < 7.3E-09 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.73E-12, avg # of iterations = 2.0 + + negative rho (up, down): 4.332E-05 0.000E+00 + + total cpu time spent up to now is 1180.9 secs + + total energy = -1420.92384771 Ry + estimated scf accuracy < 1.3E-09 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-12, avg # of iterations = 5.0 + + negative rho (up, down): 4.334E-05 0.000E+00 + + total cpu time spent up to now is 1184.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -10.8973 -9.1104 -8.9040 -8.9040 -8.9040 -8.9039 -7.1331 -7.1331 + -7.1331 -7.1331 -6.9460 -6.9460 -6.9460 -6.9460 -6.7881 -5.1890 + -5.1890 -5.1890 -5.1889 -4.8377 -4.8377 -4.8377 -4.8377 -3.6326 + -3.1225 -3.1225 -3.1225 -3.1225 -2.9240 -2.9240 -2.9240 -2.9240 + -1.8776 -1.8776 -1.8775 -1.8775 -1.7026 -1.7025 -1.7025 -1.7025 + -1.3702 -1.3702 -1.3702 -1.3702 -1.1985 -0.5089 -0.5089 -0.5089 + -0.5089 -0.1684 -0.1684 -0.1683 -0.1683 0.3370 0.3370 0.3370 + 0.3370 0.6537 0.6538 0.6538 0.6538 0.9339 0.9339 0.9339 + 0.9339 + + the Fermi energy is 0.2001 ev + +! total energy = -1420.92384771 Ry + total all-electron energy = -17482.063985 Ry + estimated scf accuracy < 2.2E-10 Ry + smearing contrib. (-TS) = -0.05220500 Ry + internal energy E=F+TS = -1420.87164270 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1752.99099658 Ry + hartree contribution = 904.34374269 Ry + xc contribution = -93.02476148 Ry + ewald contribution = 769.51023393 Ry + one-center paw contrib. = -1248.70986126 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 4.334E-05 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.03423841 + atom 2 type 1 force = 0.00000000 0.00000031 0.03423734 + atom 3 type 1 force = 0.00000000 -0.00000031 0.03423734 + atom 4 type 1 force = 0.00000031 0.00000000 0.03423734 + atom 5 type 1 force = 0.00000044 0.00000044 0.03423798 + atom 6 type 1 force = 0.00000044 -0.00000044 0.03423798 + atom 7 type 1 force = -0.00000031 0.00000000 0.03423734 + atom 8 type 1 force = -0.00000044 0.00000044 0.03423798 + atom 9 type 1 force = -0.00000044 -0.00000044 0.03423798 + atom 10 type 1 force = 0.00000286 0.00000286 -0.03440168 + atom 11 type 1 force = 0.00000474 -0.00000000 -0.03439939 + atom 12 type 1 force = 0.00000286 -0.00000286 -0.03440168 + atom 13 type 1 force = 0.00000000 0.00000474 -0.03439939 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03439640 + atom 15 type 1 force = -0.00000000 -0.00000474 -0.03439939 + atom 16 type 1 force = -0.00000286 0.00000286 -0.03440168 + atom 17 type 1 force = -0.00000474 0.00000000 -0.03439939 + atom 18 type 1 force = -0.00000286 -0.00000286 -0.03440168 + atom 19 type 1 force = 0.00000000 0.00000000 0.00008596 + atom 20 type 1 force = -0.00000000 0.00000769 0.00009094 + atom 21 type 1 force = 0.00000000 -0.00000769 0.00009094 + atom 22 type 1 force = 0.00000769 0.00000000 0.00009094 + atom 23 type 1 force = -0.00000271 -0.00000271 0.00006809 + atom 24 type 1 force = -0.00000271 0.00000271 0.00006809 + atom 25 type 1 force = -0.00000769 0.00000000 0.00009094 + atom 26 type 1 force = 0.00000271 -0.00000271 0.00006809 + atom 27 type 1 force = 0.00000271 0.00000271 0.00006809 + atom 28 type 1 force = -0.00000281 -0.00000281 0.00008498 + atom 29 type 1 force = -0.00000562 0.00000000 0.00007436 + atom 30 type 1 force = -0.00000281 0.00000281 0.00008498 + atom 31 type 1 force = 0.00000000 -0.00000562 0.00007436 + atom 32 type 1 force = 0.00000000 0.00000000 0.00010162 + atom 33 type 1 force = 0.00000000 0.00000562 0.00007436 + atom 34 type 1 force = 0.00000281 -0.00000281 0.00008498 + atom 35 type 1 force = 0.00000562 0.00000000 0.00007436 + atom 36 type 1 force = 0.00000281 0.00000281 0.00008498 + + Total force = 0.000347 Total SCF correction = 0.000013 + Energy error = 6.0E-05 Ry + Gradient error = 1.0E-04 Ry/Bohr + + bfgs converged in 15 scf cycles and 13 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1420.9238477073 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999684 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999370 0.0000000000 0 0 0 +Al 0.9999999684 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999684 0.9999999684 0.0000000000 0 0 0 +Al 0.9999999684 1.9999999370 0.0000000000 0 0 0 +Al 1.9999999370 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999370 0.9999999684 0.0000000000 0 0 0 +Al 1.9999999370 1.9999999370 0.0000000000 0 0 0 +Al 0.4999999842 0.4999999842 0.7071067467 0 0 0 +Al 0.4999999842 1.4999999528 0.7071067467 0 0 0 +Al 0.4999999842 2.4999999212 0.7071067467 0 0 0 +Al 1.4999999528 0.4999999842 0.7071067467 0 0 0 +Al 1.4999999528 1.4999999528 0.7071067467 0 0 0 +Al 1.4999999528 2.4999999212 0.7071067467 0 0 0 +Al 2.4999999212 0.4999999842 0.7071067467 0 0 0 +Al 2.4999999212 1.4999999528 0.7071067467 0 0 0 +Al 2.4999999212 2.4999999212 0.7071067467 0 0 0 +Al 0.0000000000 0.0000000000 1.3158925938 0 0 1 +Al 0.0000000000 0.9999999684 1.3158934815 0 0 1 +Al 0.0000000000 1.9999999370 1.3158934815 0 0 1 +Al 0.9999999684 0.0000000000 1.3158934815 0 0 1 +Al 0.9999999684 0.9999999684 1.3159145111 0 0 1 +Al 0.9999999684 1.9999999370 1.3159145111 0 0 1 +Al 1.9999999370 0.0000000000 1.3158934815 0 0 1 +Al 1.9999999370 0.9999999684 1.3159145111 0 0 1 +Al 1.9999999370 1.9999999370 1.3159145111 0 0 1 +Al 0.4999999842 0.4999999842 1.9018308466 0 0 1 +Al 0.4999999842 1.4999999528 1.9018592451 0 0 1 +Al 0.4999999842 2.4999999212 1.9018308466 0 0 1 +Al 1.4999999528 0.4999999842 1.9018592451 0 0 1 +Al 1.4999999528 1.4999999528 1.9018135751 0 0 1 +Al 1.4999999528 2.4999999212 1.9018592451 0 0 1 +Al 2.4999999212 0.4999999842 1.9018308466 0 0 1 +Al 2.4999999212 1.4999999528 1.9018592451 0 0 1 +Al 2.4999999212 2.4999999212 1.9018308466 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 2.29s CPU 2.49s WALL ( 1 calls) + electrons : 1019.50s CPU 1122.03s WALL ( 15 calls) + update_pot : 14.32s CPU 14.70s WALL ( 14 calls) + forces : 23.22s CPU 26.32s WALL ( 15 calls) + + Called by init_run: + wfcinit : 0.51s CPU 0.53s WALL ( 1 calls) + potinit : 1.00s CPU 1.07s WALL ( 1 calls) + hinit0 : 0.16s CPU 0.19s WALL ( 1 calls) + + Called by electrons: + c_bands : 248.77s CPU 255.88s WALL ( 287 calls) + sum_band : 181.22s CPU 220.68s WALL ( 287 calls) + v_of_rho : 62.45s CPU 69.65s WALL ( 302 calls) + newd : 135.33s CPU 171.93s WALL ( 302 calls) + PAW_pot : 237.27s CPU 237.49s WALL ( 316 calls) + mix_rho : 178.50s CPU 190.63s WALL ( 287 calls) + + Called by c_bands: + init_us_2 : 10.34s CPU 10.52s WALL ( 589 calls) + regterg : 220.60s CPU 227.52s WALL ( 287 calls) + + Called by *egterg: + rdiaghg : 4.38s CPU 4.40s WALL ( 1527 calls) + h_psi : 161.53s CPU 168.14s WALL ( 1542 calls) + s_psi : 23.60s CPU 23.65s WALL ( 1542 calls) + g_psi : 0.58s CPU 0.58s WALL ( 1254 calls) + + Called by h_psi: + h_psi:calbec : 25.91s CPU 26.32s WALL ( 1542 calls) + vloc_psi : 111.01s CPU 117.16s WALL ( 1542 calls) + add_vuspsi : 23.73s CPU 23.78s WALL ( 1542 calls) + + General routines + calbec : 35.63s CPU 36.19s WALL ( 1903 calls) + fft : 47.16s CPU 53.50s WALL ( 3441 calls) + ffts : 94.35s CPU 102.39s WALL ( 31773 calls) + fftw : 97.42s CPU 102.74s WALL ( 62891 calls) + interpolate : 5.13s CPU 5.63s WALL ( 302 calls) + + Parallel routines + + PWSCF : 17m57.88s CPU 19m46.47s WALL + + + This run was terminated on: 23:32:15 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/1_surface/Ref/al001_O_geometry.png b/5_Al_surface/1_surface/Ref/al001_O_geometry.png new file mode 100644 index 0000000..b3f14f0 Binary files /dev/null and b/5_Al_surface/1_surface/Ref/al001_O_geometry.png differ diff --git a/5_Al_surface/1_surface/Ref/energy_20Ry.dat b/5_Al_surface/1_surface/Ref/energy_20Ry.dat new file mode 100644 index 0000000..04033f0 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/energy_20Ry.dat @@ -0,0 +1,6 @@ +al001_3x3.out_gamma:! total energy = -1420.90951276 Ry 0.184 eV/atom +al001_3x3.out_221:! total energy = -1421.39565145 Ry 0.017 eV/atom +al001_3x3.out_441:! total energy = -1421.44162967 Ry 0.002 eV/atom +al001_3x3.out_661:! total energy = -1421.44760928 Ry 0.0002 eV/atom +al001_3x3.out_881:! total energy = -1421.44712280 Ry 0.0000 eV/atom +al001_3x3.out_12121:! total energy = -1421.44714974 Ry 0.0000 eV/atom diff --git a/5_Al_surface/1_surface/Ref/energy_40Ry.dat b/5_Al_surface/1_surface/Ref/energy_40Ry.dat new file mode 100644 index 0000000..2e6056e --- /dev/null +++ b/5_Al_surface/1_surface/Ref/energy_40Ry.dat @@ -0,0 +1,6 @@ +al001_3x3_relaxed_40Ry.out_gamma:! total energy = -1420.92384771 Ry +al001_3x3_relaxed_40Ry.out_221110:! total energy = -1421.40632976 Ry +al001_3x3_relaxed_40Ry.out_441110:! total energy = -1421.45193505 Ry +al001_3x3_relaxed_40Ry.out_661110:! total energy = -1421.45799784 Ry +al001_3x3_relaxed_40Ry.out_881110:! total energy = -1421.45753970 Ry +al001_3x3_relaxed_40Ry.out_12121110:! total energy = -1421.45755059 Ry diff --git a/5_Al_surface/1_surface/Ref/pos_FINAL_881 b/5_Al_surface/1_surface/Ref/pos_FINAL_881 new file mode 100644 index 0000000..fc96df5 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/pos_FINAL_881 @@ -0,0 +1,37 @@ +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 diff --git a/5_Al_surface/1_surface/Ref/positions.dat b/5_Al_surface/1_surface/Ref/positions.dat new file mode 100644 index 0000000..0d1b589 --- /dev/null +++ b/5_Al_surface/1_surface/Ref/positions.dat @@ -0,0 +1,16 @@ +# 20Ry/200Ry +al001_3x3.out_gamma-Al 2.4999998840 2.4999998840 1.9037645973 0 0 1 +al001_3x3.out_221-Al 2.4999998497 2.4999998497 2.1490018710 0 0 1 +al001_3x3.out_441-Al 2.4999999950 2.4999999950 2.1683210371 0 0 1 +al001_3x3.out_661-Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +al001_3x3.out_881-Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +al001_3x3.out_12121-Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 + + +# 40Ry/320Ry +al001_3x3_relaxed_40Ry.out_gamma-Al 2.4999999212 2.4999999212 1.9018308466 0 0 1 +al001_3x3_relaxed_40Ry.out_221110-Al 2.4999999817 2.4999999817 2.1471952654 0 0 1 +al001_3x3_relaxed_40Ry.out_441110-Al 2.4999999827 2.4999999827 2.1672697996 0 0 1 +al001_3x3_relaxed_40Ry.out_661110-Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +al001_3x3_relaxed_40Ry.out_881110-Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +al001_3x3_relaxed_40Ry.out_12121110-Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 diff --git a/5_Al_surface/1_surface/al001_3x3_relaxed.in b/5_Al_surface/1_surface/al001_3x3_relaxed.in new file mode 100755 index 0000000..2b4b840 --- /dev/null +++ b/5_Al_surface/1_surface/al001_3x3_relaxed.in @@ -0,0 +1,74 @@ +&CONTROL + calculation = "relax", + pseudo_dir = "../../Pseudo", + prefix = "Al" + outdir = "./tmp", +/ +&SYSTEM + nosym = .false. + ibrav = 0, + A = 2.8546 +! celldm(1) = 5.3033D0, +! celldm(3) = 8.D0, + nat = 36, + ntyp = 1, + ecutwfc = 20.D0, + ecutrho = 200.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 0 0 1 +Al 0.0000000000 0.9999999976 1.4307591089 0 0 1 +Al 0.0000000000 1.9999999953 1.4307591089 0 0 1 +Al 0.9999999976 0.0000000000 1.4307591089 0 0 1 +Al 0.9999999976 0.9999999976 1.4307581502 0 0 1 +Al 0.9999999976 1.9999999953 1.4307581502 0 0 1 +Al 1.9999999953 0.0000000000 1.4307591089 0 0 1 +Al 1.9999999953 0.9999999976 1.4307581502 0 0 1 +Al 1.9999999953 1.9999999953 1.4307581502 0 0 1 +Al 0.4999999988 0.4999999988 2.1566262357 0 0 1 +Al 0.4999999988 1.4999999965 2.1566250477 0 0 1 +Al 0.4999999988 2.4999999941 2.1566262357 0 0 1 +Al 1.4999999965 0.4999999988 2.1566250477 0 0 1 +Al 1.4999999965 1.4999999965 2.1566273052 0 0 1 +Al 1.4999999965 2.4999999941 2.1566250477 0 0 1 +Al 2.4999999941 0.4999999988 2.1566262357 0 0 1 +Al 2.4999999941 1.4999999965 2.1566250477 0 0 1 +Al 2.4999999941 2.4999999941 2.1566262357 0 0 1 +K_POINTS {automatic} +2 2 1 1 1 0 + diff --git a/5_Al_surface/1_surface/al001_3x3_unrelaxed.in b/5_Al_surface/1_surface/al001_3x3_unrelaxed.in new file mode 100755 index 0000000..7dcd664 --- /dev/null +++ b/5_Al_surface/1_surface/al001_3x3_unrelaxed.in @@ -0,0 +1,72 @@ +&CONTROL + calculation = "relax", + pseudo_dir = "../../Pseudo", + prefix = "Al" + outdir = "./tmp", +/ +&SYSTEM + nosym = .false. + ibrav = 0, + A = 2.8546 + nat = 36, + ntyp = 1, + ecutwfc = 20.D0, + ecutrho = 160.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS alat + Al 0.00000000 0.00000000 0.00000000 0 0 0 + Al 0.00000000 1.00000000 0.00000000 0 0 0 + Al 0.00000000 2.00000000 0.00000000 0 0 0 + Al 1.00000000 0.00000000 0.00000000 0 0 0 + Al 1.00000000 1.00000000 0.00000000 0 0 0 + Al 1.00000000 2.00000000 0.00000000 0 0 0 + Al 2.00000000 0.00000000 0.00000000 0 0 0 + Al 2.00000000 1.00000000 0.00000000 0 0 0 + Al 2.00000000 2.00000000 0.00000000 0 0 0 + Al 0.500000000 0.500000000 0.707106769 0 0 0 + Al 0.500000000 1.50000000 0.707106769 0 0 0 + Al 0.500000000 2.50000000 0.707106769 0 0 0 + Al 1.50000000 0.500000000 0.707106769 0 0 0 + Al 1.50000000 1.50000000 0.707106769 0 0 0 + Al 1.50000000 2.50000000 0.707106769 0 0 0 + Al 2.50000000 0.500000000 0.707106769 0 0 0 + Al 2.50000000 1.50000000 0.707106769 0 0 0 + Al 2.50000000 2.50000000 0.707106769 0 0 0 + Al 0.00000000 0.00000000 1.41421354 0 0 1 + Al 0.00000000 1.00000000 1.41421354 0 0 1 + Al 0.00000000 2.00000000 1.41421354 0 0 1 + Al 1.00000000 0.00000000 1.41421354 0 0 1 + Al 1.00000000 1.00000000 1.41421354 0 0 1 + Al 1.00000000 2.00000000 1.41421354 0 0 1 + Al 2.00000000 0.00000000 1.41421354 0 0 1 + Al 2.00000000 1.00000000 1.41421354 0 0 1 + Al 2.00000000 2.00000000 1.41421354 0 0 1 + Al 0.500000000 0.500000000 2.12132025 0 0 1 + Al 0.500000000 1.50000000 2.12132025 0 0 1 + Al 0.500000000 2.50000000 2.12132025 0 0 1 + Al 1.50000000 0.500000000 2.12132025 0 0 1 + Al 1.50000000 1.50000000 2.12132025 0 0 1 + Al 1.50000000 2.50000000 2.12132025 0 0 1 + Al 2.50000000 0.500000000 2.12132025 0 0 1 + Al 2.50000000 1.50000000 2.12132025 0 0 1 + Al 2.50000000 2.50000000 2.12132025 0 0 1 +K_POINTS {automatic} +2 2 1 1 1 0 + diff --git a/5_Al_surface/2_O_atom/Ref/Etot_vs_Ecut-script.dat b/5_Al_surface/2_O_atom/Ref/Etot_vs_Ecut-script.dat new file mode 100644 index 0000000..5227335 --- /dev/null +++ b/5_Al_surface/2_O_atom/Ref/Etot_vs_Ecut-script.dat @@ -0,0 +1,43 @@ +# ecut(Ry) energy(Ry) +10 4 -38.13770095 +16 4 -40.04826777 +20 4 -40.68351205 +25 4 -41.07193522 +30 4 -41.23328555 +35 4 -41.27810015 +40 4 -41.29125348 +45 4 -41.29378533 +50 4 -41.29413994 +60 4 -41.29463518 +80 4 -41.29554086 +100 4 -41.29556973 + + +10 8 -38.10409069 +16 8 -40.02266207 +20 8 -40.66838410 +25 8 -41.06481492 +30 8 -41.23155332 +35 8 -41.27803189 +40 8 -41.29131212 +45 8 -41.29391630 +50 8 -41.29421749 +60 8 -41.29462861 +80 8 -41.29555170 +100 8 -41.29558270 + + +10 12 -38.08817816 +16 12 -40.02067725 +20 12 -40.66837465 +25 12 -41.06471946 +30 12 -41.23154500 +35 12 -41.27802288 +40 12 -41.29131900 +45 12 -41.29390546 +50 12 -41.29422171 +60 12 -41.29462703 +80 12 -41.29555256 +100 12 -41.29558161 + + diff --git a/5_Al_surface/2_O_atom/Ref/Etot_vs_Ecut-script.dat.png b/5_Al_surface/2_O_atom/Ref/Etot_vs_Ecut-script.dat.png new file mode 100644 index 0000000..b769551 Binary files /dev/null and b/5_Al_surface/2_O_atom/Ref/Etot_vs_Ecut-script.dat.png differ diff --git a/5_Al_surface/2_O_atom/Ref/Gap_vs_Ecut-script.dat b/5_Al_surface/2_O_atom/Ref/Gap_vs_Ecut-script.dat new file mode 100644 index 0000000..89437ba --- /dev/null +++ b/5_Al_surface/2_O_atom/Ref/Gap_vs_Ecut-script.dat @@ -0,0 +1,43 @@ +# Ecut(Ry) HOMO LUMO Gap (eV) +10 4 -6.6180 -5.9123 0.7057 +16 4 -7.1017 -6.2516 0.8501 +20 4 -7.2909 -6.3065 0.9844 +25 4 -7.3607 -6.2978 1.0629 +30 4 -7.3585 -6.2861 1.0724 +35 4 -7.3440 -6.2587 1.0853 +40 4 -7.3443 -6.2587 1.0856 +45 4 -7.3407 -6.2563 1.0844 +50 4 -7.3424 -6.2557 1.0867 +60 4 -7.3471 -6.2566 1.0905 +80 4 -7.3478 -6.2559 1.0919 +100 4 -7.3463 -6.2558 1.0905 + + +10 8 -6.5649 -5.8451 0.7198 +16 8 -7.0292 -6.1279 0.9013 +20 8 -7.2129 -6.2233 0.9896 +25 8 -7.3144 -6.2642 1.0502 +30 8 -7.3445 -6.2676 1.0769 +35 8 -7.3462 -6.2635 1.0827 +40 8 -7.3457 -6.2610 1.0847 +45 8 -7.3450 -6.2592 1.0858 +50 8 -7.3429 -6.2560 1.0869 +60 8 -7.3448 -6.2554 1.0894 +80 8 -7.3477 -6.2563 1.0914 +100 8 -7.3468 -6.2561 1.0907 + + +10 12 -6.5197 -5.8129 0.7068 +16 12 -7.0130 -6.1155 0.8975 +20 12 -7.2140 -6.2246 0.9894 +25 12 -7.3141 -6.2647 1.0494 +30 12 -7.3440 -6.2682 1.0758 +35 12 -7.3445 -6.2629 1.0816 +40 12 -7.3440 -6.2593 1.0847 +45 12 -7.3445 -6.2593 1.0852 +50 12 -7.3449 -6.2585 1.0864 +60 12 -7.3448 -6.2554 1.0894 +80 12 -7.3476 -6.2563 1.0913 +100 12 -7.3466 -6.2560 1.0906 + + diff --git a/5_Al_surface/2_O_atom/Ref/Gap_vs_Ecut-script.dat.png b/5_Al_surface/2_O_atom/Ref/Gap_vs_Ecut-script.dat.png new file mode 100644 index 0000000..358d46a Binary files /dev/null and b/5_Al_surface/2_O_atom/Ref/Gap_vs_Ecut-script.dat.png differ diff --git a/5_Al_surface/2_O_atom/Ref/O.pbe-n-kjpaw_psl.0.1.UPF b/5_Al_surface/2_O_atom/Ref/O.pbe-n-kjpaw_psl.0.1.UPF new file mode 100644 index 0000000..75b4f5d --- /dev/null +++ b/5_Al_surface/2_O_atom/Ref/O.pbe-n-kjpaw_psl.0.1.UPF @@ -0,0 +1,9804 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Author: Lorenzo Paulatto, modified by ADC + Generation date: 10Apr2014 + Pseudopotential type: PAW + Element: O + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 47. Ry + Suggested minimum cutoff for charge density: 187. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 1.3000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2S 1 0 2.00 1.000 1.350 -1.761148 + 2P 2 1 4.00 1.000 1.350 -0.663753 + Generation configuration: + 2S 1 0 2.00 1.000 1.350 -1.761143 + 2S 1 0 0.00 1.000 1.350 0.050000 + 2P 2 1 4.00 1.000 1.350 -0.663747 + 2P 2 1 0.00 1.000 1.350 0.050000 + 3D 3 2 -2.00 1.300 1.300 0.150000 + + Pseudization used: troullier-martins + + &input + title='O', + zed=8, + rel=1, + config='[He] 2s2 2p4 3d-2', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='O.pbe-n-kjpaw_psl.0.1.UPF', + author='Lorenzo Paulatto, modified by ADC', + lloc=2, + which_augfun='BESSEL', + rmatch_augfun=1.20, + nlcc=.true., + new_core_ps=.true., + rcore=0.7, + tm=.true. + lgipaw_reconstruction=.true. + use_paw_as_gipaw=.true. + / +5 +2S 1 0 2.00 0.00 1.00 1.35 0.0 +2S 1 0 0.00 0.05 1.00 1.35 0.0 +2P 2 1 4.00 0.00 1.00 1.35 0.0 +2P 2 1 0.00 0.05 1.00 1.35 0.0 +3D 3 2 -2.00 0.15 1.30 1.30 0.0 + + + + + + + + + 1.139852456943145E-004 1.154190035836278E-004 1.168707959270728E-004 1.183408495701567E-004 + 1.198293942117525E-004 1.213366624399886E-004 1.228628897685923E-004 1.244083146736889E-004 + 1.259731786310638E-004 1.275577261538943E-004 1.291622048309546E-004 1.307868653653023E-004 + 1.324319616134513E-004 1.340977506250371E-004 1.357844926829822E-004 1.374924513441648E-004 + 1.392218934806004E-004 1.409730893211415E-004 1.427463124937009E-004 1.445418400680072E-004 + 1.463599525988968E-004 1.482009341701516E-004 1.500650724388876E-004 1.519526586805018E-004 + 1.538639878341851E-004 1.557993585490062E-004 1.577590732305768E-004 1.597434380883031E-004 + 1.617527631832310E-004 1.637873624764950E-004 1.658475538783739E-004 1.679336592979659E-004 + 1.700460046934867E-004 1.721849201232021E-004 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b/5_Al_surface/2_O_atom/Ref/o.scf-smearing.out @@ -0,0 +1,725 @@ + + Program PWSCF v.7.3.1 starts on 19May2025 at 23: 2:40 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + 22137 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + gamma-point specific algorithms are used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 2270 1134 281 163162 57594 7166 + Max 2272 1135 284 163172 57599 7170 + Sum 9085 4537 1129 652671 230389 28671 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 18.8973 a.u. + unit-cell volume = 6748.3345 (a.u.)^3 + number of atoms/cell = 1 + number of atomic types = 1 + number of electrons = 6.00 + number of Kohn-Sham states= 6 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) + + + PseudoPot. # 1 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + O 6.00 1.00000 O ( 1.00) + + 6 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s( 2) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 3 120 deg rotation - cart. axis [1,1,1] + + cryst. s( 3) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 4) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 5 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s( 5) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s( 6) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 O tau( 1) = ( 0.2000000 0.2000000 0.2000000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 O tau( 1) = ( 0.2000000 0.2000000 0.2000000 ) + + number of k points= 1 Gaussian smearing, width (Ry)= 0.0010 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + Dense grid: 326336 G-vectors FFT dimensions: ( 108, 108, 108) + + Smooth grid: 115195 G-vectors FFT dimensions: ( 80, 80, 80) + + Dynamical RAM for wfc: 0.33 MB + + Dynamical RAM for wfc (w. buffer): 0.33 MB + + Dynamical RAM for str. fact: 1.24 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.44 MB + + Dynamical RAM for qrad: 0.41 MB + + Dynamical RAM for rho,v,vnew: 10.94 MB + + Dynamical RAM for rhoin: 3.65 MB + + Dynamical RAM for rho*nmix: 19.92 MB + + Dynamical RAM for G-vectors: 4.89 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.66 MB + + Dynamical RAM for hpsi: 0.66 MB + + Dynamical RAM for spsi: 0.66 MB + + Dynamical RAM for wfcinit/wfcrot: 0.66 MB + + Dynamical RAM for addusdens: 54.78 MB + + Estimated static dynamical RAM per process > 36.41 MB + + Estimated max dynamical RAM per process > 111.10 MB + + Estimated total dynamical RAM > 444.40 MB + + Initial potential from superposition of free atoms + + starting charge 6.0000, renormalised to 6.0000 + + negative rho (up, down): 1.517E-03 0.000E+00 + Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 0.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 110 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21982 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 116 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21936 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 13.0 + + negative rho (up, down): 1.373E-03 0.000E+00 + + total cpu time spent up to now is 1.7 secs + + total energy = -41.15337965 Ry + estimated scf accuracy < 0.00185520 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 125 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21898 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.838E-03 0.000E+00 + + total cpu time spent up to now is 2.5 secs + + total energy = -41.15462155 Ry + estimated scf accuracy < 0.06243406 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 126 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21894 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 3.460E-03 0.000E+00 + + total cpu time spent up to now is 2.9 secs + + total energy = -41.15460056 Ry + estimated scf accuracy < 0.04148227 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 127 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21891 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.611E-03 0.000E+00 + + total cpu time spent up to now is 3.3 secs + + total energy = -41.14572784 Ry + estimated scf accuracy < 0.03708850 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 128 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21887 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 2.0 + + negative rho (up, down): 5.150E-03 0.000E+00 + + total cpu time spent up to now is 3.8 secs + + total energy = -41.16765646 Ry + estimated scf accuracy < 0.24132711 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 129 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21883 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 7.173E-03 0.000E+00 + + total cpu time spent up to now is 4.7 secs + + total energy = -41.15836486 Ry + estimated scf accuracy < 0.22244926 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 130 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21880 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 7.521E-03 0.000E+00 + + total cpu time spent up to now is 5.4 secs + + total energy = -41.15012219 Ry + estimated scf accuracy < 0.20008313 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 130 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21877 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.355E-03 0.000E+00 + + total cpu time spent up to now is 5.8 secs + + total energy = -41.15336837 Ry + estimated scf accuracy < 0.04921005 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21871 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.023E-03 0.000E+00 + + total cpu time spent up to now is 6.6 secs + + total energy = -41.15428272 Ry + estimated scf accuracy < 0.02037494 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21868 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.242E-03 0.000E+00 + + total cpu time spent up to now is 7.4 secs + + total energy = -41.15386737 Ry + estimated scf accuracy < 0.01445888 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21867 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.581E-03 0.000E+00 + + total cpu time spent up to now is 7.8 secs + + total energy = -41.15400021 Ry + estimated scf accuracy < 0.01649973 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21867 MiB available memory on the node where the printing process lives +------------------ + ethr = 3.09E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.318E-03 0.000E+00 + + total cpu time spent up to now is 8.4 secs + + total energy = -41.15425998 Ry + estimated scf accuracy < 0.00150679 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21867 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.51E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.450E-03 0.000E+00 + + total cpu time spent up to now is 9.2 secs + + total energy = -41.15451255 Ry + estimated scf accuracy < 0.02824495 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21864 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.51E-05, avg # of iterations = 1.0 + + negative rho (up, down): 3.490E-03 0.000E+00 + + total cpu time spent up to now is 10.2 secs + + total energy = -41.15422868 Ry + estimated scf accuracy < 0.04727934 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21866 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.51E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.670E-03 0.000E+00 + + total cpu time spent up to now is 10.7 secs + + total energy = -41.15415361 Ry + estimated scf accuracy < 0.01369339 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21865 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.51E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.632E-03 0.000E+00 + + total cpu time spent up to now is 11.3 secs + + total energy = -41.15417162 Ry + estimated scf accuracy < 0.00075383 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21865 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.26E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.305E-03 0.000E+00 + + total cpu time spent up to now is 11.7 secs + + total energy = -41.15418036 Ry + estimated scf accuracy < 0.00025669 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21865 MiB available memory on the node where the printing process lives +------------------ + ethr = 4.28E-06, avg # of iterations = 8.0 + + negative rho (up, down): 1.301E-03 0.000E+00 + + total cpu time spent up to now is 12.2 secs + + total energy = -41.15418186 Ry + estimated scf accuracy < 0.00000638 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21865 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.06E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.303E-03 0.000E+00 + + total cpu time spent up to now is 12.6 secs + + total energy = -41.15418188 Ry + estimated scf accuracy < 0.00000489 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21865 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.15E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.301E-03 0.000E+00 + + total cpu time spent up to now is 13.1 secs + + total energy = -41.15418180 Ry + estimated scf accuracy < 0.00000162 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21865 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.71E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.302E-03 0.000E+00 + + total cpu time spent up to now is 13.7 secs + + total energy = -41.15418185 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 132 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21865 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.09E-09, avg # of iterations = 1.0 + + negative rho (up, down): 1.303E-03 0.000E+00 + + total cpu time spent up to now is 14.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 14336 PWs) bands (ev): + + -23.8740 -8.9307 -8.9307 -8.9307 -0.3559 1.0180 + + occupation numbers + 1.0000 0.6669 0.6666 0.6665 0.0000 0.0000 + + the Fermi energy is -8.9266 ev + +! total energy = -41.15418186 Ry + total all-electron energy = -150.001074 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.00154262 Ry + internal energy E=F+TS = -41.15263924 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -41.18760103 Ry + hartree contribution = 21.90116087 Ry + xc contribution = -6.89870970 Ry + ewald contribution = -5.40515940 Ry + one-center paw contrib. = -9.56232998 Ry + -> PAW hartree energy AE = 21.78587457 Ry + -> PAW hartree energy PS = -21.69834697 Ry + -> PAW xc energy AE = -15.99687106 Ry + -> PAW xc energy PS = 6.34701348 Ry + -> total E_H with PAW = 21.98868848 Ry + -> total E_XC with PAW = -16.54856729 Ry + + convergence has been achieved in 22 iterations + + Writing all to output data dir ./tmp/O.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 0.51s CPU 0.64s WALL ( 1 calls) + electrons : 11.19s CPU 13.52s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:wfcr : 0.01s CPU 0.01s WALL ( 1 calls) + potinit : 0.15s CPU 0.22s WALL ( 1 calls) + hinit0 : 0.14s CPU 0.17s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.79s CPU 0.83s WALL ( 23 calls) + sum_band : 2.63s CPU 3.36s WALL ( 23 calls) + v_of_rho : 4.22s CPU 5.03s WALL ( 23 calls) + v_h : 0.48s CPU 0.58s WALL ( 23 calls) + v_xc : 3.74s CPU 4.45s WALL ( 23 calls) + newd : 1.83s CPU 2.42s WALL ( 23 calls) + PAW_pot : 0.32s CPU 0.36s WALL ( 23 calls) + mix_rho : 1.00s CPU 1.08s WALL ( 23 calls) + + Called by c_bands: + init_us_2 : 0.03s CPU 0.03s WALL ( 47 calls) + regterg : 0.76s CPU 0.80s WALL ( 23 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 23 calls) + sum_band:loo : 0.22s CPU 0.23s WALL ( 23 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 23 calls) + sum_band:ini : 0.01s CPU 0.02s WALL ( 23 calls) + sum_band:cal : 0.01s CPU 0.01s WALL ( 23 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 23 calls) + addusdens : 1.88s CPU 2.55s WALL ( 23 calls) + 0.00s GPU ( 23 calls) + addusd:skk : 0.01s CPU 0.01s WALL ( 23 calls) + 0.00s GPU ( 23 calls) + + Called by *egterg: + rdiaghg : 0.01s CPU 0.01s WALL ( 69 calls) + regterg:over : 0.01s CPU 0.01s WALL ( 47 calls) + regterg:upda : 0.01s CPU 0.01s WALL ( 47 calls) + regterg:last : 0.01s CPU 0.01s WALL ( 31 calls) + h_psi : 0.71s CPU 0.75s WALL ( 71 calls) + s_psi : 0.00s CPU 0.00s WALL ( 71 calls) + g_psi : 0.00s CPU 0.00s WALL ( 47 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 71 calls) + vloc_psi : 0.68s CPU 0.72s WALL ( 71 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 71 calls) + + General routines + calbec : 0.02s CPU 0.02s WALL ( 94 calls) + fft : 3.24s CPU 3.77s WALL ( 252 calls) + ffts : 0.15s CPU 0.18s WALL ( 46 calls) + fftw : 0.56s CPU 0.59s WALL ( 399 calls) + interpolate : 0.40s CPU 0.46s WALL ( 23 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.32s CPU 0.36s WALL ( 23 calls) + PAW_symme : 0.00s CPU 0.00s WALL ( 46 calls) + + PWSCF : 11.81s CPU 14.42s WALL + + + This run was terminated on: 23: 2:55 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/2_O_atom/Ref/o.scf-smearing.out_0.05 b/5_Al_surface/2_O_atom/Ref/o.scf-smearing.out_0.05 new file mode 100644 index 0000000..a5a2df7 --- /dev/null +++ b/5_Al_surface/2_O_atom/Ref/o.scf-smearing.out_0.05 @@ -0,0 +1,437 @@ + + Program PWSCF v.7.3.1 starts on 19May2025 at 23: 6:53 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + 22137 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + gamma-point specific algorithms are used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 2270 1134 281 163162 57594 7166 + Max 2272 1135 284 163172 57599 7170 + Sum 9085 4537 1129 652671 230389 28671 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 18.8973 a.u. + unit-cell volume = 6748.3345 (a.u.)^3 + number of atoms/cell = 1 + number of atomic types = 1 + number of electrons = 6.00 + number of Kohn-Sham states= 6 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) + + + PseudoPot. # 1 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + O 6.00 1.00000 O ( 1.00) + + 6 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s( 2) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 3 120 deg rotation - cart. axis [1,1,1] + + cryst. s( 3) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 4) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 5 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s( 5) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s( 6) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 O tau( 1) = ( 0.2000000 0.2000000 0.2000000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 O tau( 1) = ( 0.2000000 0.2000000 0.2000000 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + Dense grid: 326336 G-vectors FFT dimensions: ( 108, 108, 108) + + Smooth grid: 115195 G-vectors FFT dimensions: ( 80, 80, 80) + + Dynamical RAM for wfc: 0.33 MB + + Dynamical RAM for wfc (w. buffer): 0.33 MB + + Dynamical RAM for str. fact: 1.24 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.44 MB + + Dynamical RAM for qrad: 0.41 MB + + Dynamical RAM for rho,v,vnew: 10.94 MB + + Dynamical RAM for rhoin: 3.65 MB + + Dynamical RAM for rho*nmix: 19.92 MB + + Dynamical RAM for G-vectors: 4.89 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.66 MB + + Dynamical RAM for hpsi: 0.66 MB + + Dynamical RAM for spsi: 0.66 MB + + Dynamical RAM for wfcinit/wfcrot: 0.66 MB + + Dynamical RAM for addusdens: 54.78 MB + + Estimated static dynamical RAM per process > 36.41 MB + + Estimated max dynamical RAM per process > 111.10 MB + + Estimated total dynamical RAM > 444.40 MB + + Initial potential from superposition of free atoms + + starting charge 6.0000, renormalised to 6.0000 + + negative rho (up, down): 1.517E-03 0.000E+00 + Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 0.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 109 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21982 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 116 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21936 MiB available memory on the node where the printing process lives +------------------ + c_bands: 1 eigenvalues not converged + ethr = 1.96E-07, avg # of iterations = 20.0 + + negative rho (up, down): 1.367E-03 0.000E+00 + + total cpu time spent up to now is 1.7 secs + + total energy = -41.18932237 Ry + estimated scf accuracy < 0.00001072 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 126 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21897 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.79E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.328E-03 0.000E+00 + + total cpu time spent up to now is 2.3 secs + + total energy = -41.18932872 Ry + estimated scf accuracy < 0.00000655 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 126 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21894 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.09E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.309E-03 0.000E+00 + + total cpu time spent up to now is 2.8 secs + + total energy = -41.18933062 Ry + estimated scf accuracy < 0.00000047 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 127 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21891 MiB available memory on the node where the printing process lives +------------------ + ethr = 7.90E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.305E-03 0.000E+00 + + total cpu time spent up to now is 3.2 secs + + total energy = -41.18933076 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 128 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 21887 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.47E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.302E-03 0.000E+00 + + total cpu time spent up to now is 3.6 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 14336 PWs) bands (ev): + + -23.8733 -8.9301 -8.9301 -8.9301 -0.3559 1.0187 + + occupation numbers + 1.0000 0.6667 0.6667 0.6667 0.0000 0.0000 + + the Fermi energy is -8.6841 ev + +! total energy = -41.18933087 Ry + total all-electron energy = -150.036223 Ry + estimated scf accuracy < 5.0E-09 Ry + smearing contrib. (-TS) = -0.03669161 Ry + internal energy E=F+TS = -41.15263925 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -41.18728519 Ry + hartree contribution = 21.90074751 Ry + xc contribution = -6.89861391 Ry + ewald contribution = -5.40515940 Ry + one-center paw contrib. = -9.56232827 Ry + -> PAW hartree energy AE = 21.78542272 Ry + -> PAW hartree energy PS = -21.69790396 Ry + -> PAW xc energy AE = -15.99676378 Ry + -> PAW xc energy PS = 6.34691675 Ry + -> total E_H with PAW = 21.98826628 Ry + -> total E_XC with PAW = -16.54846094 Ry + + convergence has been achieved in 5 iterations + + Writing all to output data dir ./tmp/O.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 0.63s CPU 0.76s WALL ( 1 calls) + electrons : 2.20s CPU 2.78s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.01s CPU 0.02s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:wfcr : 0.01s CPU 0.02s WALL ( 1 calls) + potinit : 0.30s CPU 0.37s WALL ( 1 calls) + hinit0 : 0.11s CPU 0.14s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.29s CPU 0.32s WALL ( 6 calls) + sum_band : 0.54s CPU 0.74s WALL ( 6 calls) + v_of_rho : 0.96s CPU 1.13s WALL ( 6 calls) + v_h : 0.10s CPU 0.12s WALL ( 6 calls) + v_xc : 0.85s CPU 1.01s WALL ( 6 calls) + newd : 0.42s CPU 0.59s WALL ( 6 calls) + PAW_pot : 0.09s CPU 0.09s WALL ( 6 calls) + mix_rho : 0.13s CPU 0.13s WALL ( 6 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 13 calls) + regterg : 0.28s CPU 0.31s WALL ( 6 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:loo : 0.04s CPU 0.05s WALL ( 6 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:ini : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:cal : 0.00s CPU 0.00s WALL ( 6 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls) + addusdens : 0.38s CPU 0.55s WALL ( 6 calls) + 0.00s GPU ( 6 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 6 calls) + 0.00s GPU ( 6 calls) + + Called by *egterg: + rdiaghg : 0.00s CPU 0.00s WALL ( 37 calls) + regterg:over : 0.01s CPU 0.01s WALL ( 32 calls) + regterg:upda : 0.00s CPU 0.01s WALL ( 32 calls) + regterg:last : 0.01s CPU 0.01s WALL ( 16 calls) + h_psi : 0.26s CPU 0.29s WALL ( 39 calls) + s_psi : 0.00s CPU 0.00s WALL ( 39 calls) + g_psi : 0.00s CPU 0.00s WALL ( 32 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 39 calls) + vloc_psi : 0.25s CPU 0.28s WALL ( 39 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 39 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 45 calls) + fft : 0.72s CPU 0.85s WALL ( 65 calls) + ffts : 0.04s CPU 0.04s WALL ( 12 calls) + fftw : 0.20s CPU 0.22s WALL ( 154 calls) + interpolate : 0.10s CPU 0.11s WALL ( 6 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.09s CPU 0.09s WALL ( 6 calls) + PAW_symme : 0.00s CPU 0.00s WALL ( 12 calls) + + PWSCF : 2.95s CPU 3.77s WALL + + + This run was terminated on: 23: 6:57 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/2_O_atom/Ref/o.scf-spin-smearing.out b/5_Al_surface/2_O_atom/Ref/o.scf-spin-smearing.out new file mode 100644 index 0000000..64101f7 --- /dev/null +++ b/5_Al_surface/2_O_atom/Ref/o.scf-spin-smearing.out @@ -0,0 +1,653 @@ + + Program PWSCF v.7.3.1 starts on 19May2025 at 22:56:50 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + 20236 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + gamma-point specific algorithms are used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 2270 1134 281 163162 57594 7166 + Max 2272 1135 284 163172 57599 7170 + Sum 9085 4537 1129 652671 230389 28671 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 18.8973 a.u. + unit-cell volume = 6748.3345 (a.u.)^3 + number of atoms/cell = 1 + number of atomic types = 1 + number of electrons = 6.00 + number of Kohn-Sham states= 6 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) + + + PseudoPot. # 1 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + O 6.00 1.00000 O ( 1.00) + + Starting magnetic structure + atomic species magnetization + O 0.100 + + 6 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s( 2) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 3 120 deg rotation - cart. axis [1,1,1] + + cryst. s( 3) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 4) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 5 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s( 5) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s( 6) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 O tau( 1) = ( 0.2000000 0.2000000 0.2000000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 O tau( 1) = ( 0.2000000 0.2000000 0.2000000 ) + + number of k points= 1 Gaussian smearing, width (Ry)= 0.0010 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 + + Dense grid: 326336 G-vectors FFT dimensions: ( 108, 108, 108) + + Smooth grid: 115195 G-vectors FFT dimensions: ( 80, 80, 80) + + Dynamical RAM for wfc: 0.33 MB + + Dynamical RAM for wfc (w. buffer): 0.99 MB + + Dynamical RAM for str. fact: 1.24 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.44 MB + + Dynamical RAM for qrad: 0.41 MB + + Dynamical RAM for rho,v,vnew: 21.89 MB + + Dynamical RAM for rhoin: 7.30 MB + + Dynamical RAM for rho*nmix: 39.84 MB + + Dynamical RAM for G-vectors: 4.89 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.66 MB + + Dynamical RAM for hpsi: 0.66 MB + + Dynamical RAM for spsi: 0.66 MB + + Dynamical RAM for wfcinit/wfcrot: 0.66 MB + + Dynamical RAM for addusdens: 56.02 MB + + Estimated static dynamical RAM per process > 54.06 MB + + Estimated max dynamical RAM per process > 149.92 MB + + Estimated total dynamical RAM > 599.67 MB + Generating pointlists ... + new r_m : 0.4125 (alat units) 7.7951 (a.u.) for type 1 + + Initial potential from superposition of free atoms + + starting charge 6.0000, renormalised to 6.0000 + + negative rho (up, down): 8.344E-04 6.827E-04 + Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 0.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 128 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20480 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 8.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 143 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20432 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.22E-04, avg # of iterations = 4.5 + + negative rho (up, down): 1.303E-03 1.171E-04 + + total cpu time spent up to now is 1.9 secs + + total energy = -41.25712546 Ry + estimated scf accuracy < 0.03756488 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.00 Bohr mag/cell + + iteration # 2 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 166 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20533 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.26E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.493E-03 3.146E-04 + + total cpu time spent up to now is 2.5 secs + + total energy = -41.26970626 Ry + estimated scf accuracy < 0.01602056 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.00 Bohr mag/cell + + iteration # 3 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 168 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 16873 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.67E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.559E-03 5.936E-04 + + total cpu time spent up to now is 3.3 secs + + total energy = -41.27440474 Ry + estimated scf accuracy < 0.01097839 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.01 Bohr mag/cell + + iteration # 4 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 170 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20475 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.83E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.580E-03 4.850E-03 + + total cpu time spent up to now is 4.0 secs + + total energy = -41.23848309 Ry + estimated scf accuracy < 0.02427014 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.02 Bohr mag/cell + + iteration # 5 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 171 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20384 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.83E-04, avg # of iterations = 2.0 + + negative rho (up, down): 1.612E-03 5.848E-04 + + total cpu time spent up to now is 4.7 secs + + total energy = -41.28530341 Ry + estimated scf accuracy < 0.00460566 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 6 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 173 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20265 MiB available memory on the node where the printing process lives +------------------ + ethr = 7.68E-05, avg # of iterations = 1.5 + + negative rho (up, down): 1.619E-03 2.328E-03 + + total cpu time spent up to now is 5.4 secs + + total energy = -41.27578186 Ry + estimated scf accuracy < 0.01068600 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 7 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 175 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20258 MiB available memory on the node where the printing process lives +------------------ + ethr = 7.68E-05, avg # of iterations = 1.5 + + negative rho (up, down): 1.621E-03 1.440E-03 + + total cpu time spent up to now is 6.1 secs + + total energy = -41.28608147 Ry + estimated scf accuracy < 0.03379681 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 8 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 177 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20251 MiB available memory on the node where the printing process lives +------------------ + ethr = 7.68E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.617E-03 9.117E-04 + + total cpu time spent up to now is 6.9 secs + + total energy = -41.29036976 Ry + estimated scf accuracy < 0.00857786 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 9 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 178 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20481 MiB available memory on the node where the printing process lives +------------------ + ethr = 7.68E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.613E-03 9.322E-04 + + total cpu time spent up to now is 7.5 secs + + total energy = -41.29117843 Ry + estimated scf accuracy < 0.00003962 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 10 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 180 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 16819 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.60E-07, avg # of iterations = 11.0 + + negative rho (up, down): 1.613E-03 9.261E-04 + + total cpu time spent up to now is 8.4 secs + + total energy = -41.29131035 Ry + estimated scf accuracy < 0.00023138 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 11 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 180 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20325 MiB available memory on the node where the printing process lives +------------------ + ethr = 6.60E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.613E-03 9.331E-04 + + total cpu time spent up to now is 9.2 secs + + total energy = -41.29133172 Ry + estimated scf accuracy < 0.00000906 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 12 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 180 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20265 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.51E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.613E-03 9.303E-04 + + total cpu time spent up to now is 9.9 secs + + total energy = -41.29133552 Ry + estimated scf accuracy < 0.00000323 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 13 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 180 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20379 MiB available memory on the node where the printing process lives +------------------ + ethr = 5.39E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.613E-03 9.309E-04 + + total cpu time spent up to now is 10.6 secs + + total energy = -41.29133625 Ry + estimated scf accuracy < 0.00000017 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 14 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 180 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 18869 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.82E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.613E-03 9.310E-04 + + Magnetic moment per site (integrated on atomic sphere of radius R) + atom 1 (R=0.413) charge= 6.0000 magn= 2.0000 + + total cpu time spent up to now is 11.3 secs + + End of self-consistent calculation + + ------ SPIN UP ------------ + + + k = 0.0000 0.0000 0.0000 ( 14336 PWs) bands (ev): + + -25.1265 -10.7956 -10.7039 -8.7972 -0.4911 0.8549 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 + + ------ SPIN DOWN ---------- + + + k = 0.0000 0.0000 0.0000 ( 14336 PWs) bands (ev): + + -21.4962 -7.4541 -6.3690 -6.3610 -0.4008 1.0300 + + occupation numbers + 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + the Fermi energy is -7.0929 ev + +! total energy = -41.29133628 Ry + total all-electron energy = -150.138229 Ry + estimated scf accuracy < 1.4E-09 Ry + smearing contrib. (-TS) = -0.00000000 Ry + internal energy E=F+TS = -41.29133628 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -41.25798630 Ry + hartree contribution = 22.04081075 Ry + xc contribution = -7.11496653 Ry + ewald contribution = -5.40515940 Ry + one-center paw contrib. = -9.55403479 Ry + -> PAW hartree energy AE = 21.92884618 Ry + -> PAW hartree energy PS = -21.83488366 Ry + -> PAW xc energy AE = -16.15187032 Ry + -> PAW xc energy PS = 6.50387302 Ry + -> total E_H with PAW = 22.13477326 Ry + -> total E_XC with PAW = -16.76296384 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + convergence has been achieved in 14 iterations + + Writing all to output data dir ./tmp/O.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 0.60s CPU 0.78s WALL ( 1 calls) + electrons : 9.21s CPU 10.50s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 2 calls) + potinit : 0.32s CPU 0.42s WALL ( 1 calls) + hinit0 : 0.11s CPU 0.14s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.90s CPU 0.95s WALL ( 15 calls) + sum_band : 2.14s CPU 2.49s WALL ( 15 calls) + v_of_rho : 3.91s CPU 4.46s WALL ( 15 calls) + v_h : 0.18s CPU 0.21s WALL ( 15 calls) + v_xc : 3.72s CPU 4.25s WALL ( 15 calls) + newd : 1.23s CPU 1.50s WALL ( 15 calls) + PAW_pot : 0.38s CPU 0.42s WALL ( 15 calls) + mix_rho : 0.48s CPU 0.52s WALL ( 15 calls) + + Called by c_bands: + init_us_2 : 0.03s CPU 0.04s WALL ( 62 calls) + regterg : 0.86s CPU 0.91s WALL ( 30 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 15 calls) + sum_band:loo : 0.19s CPU 0.20s WALL ( 15 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 30 calls) + sum_band:ini : 0.02s CPU 0.02s WALL ( 30 calls) + sum_band:cal : 0.00s CPU 0.01s WALL ( 30 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 30 calls) + addusdens : 1.64s CPU 1.94s WALL ( 15 calls) + 0.00s GPU ( 15 calls) + addusd:skk : 0.01s CPU 0.01s WALL ( 15 calls) + 0.00s GPU ( 15 calls) + + Called by *egterg: + rdiaghg : 0.01s CPU 0.01s WALL ( 115 calls) + regterg:over : 0.01s CPU 0.01s WALL ( 87 calls) + regterg:upda : 0.01s CPU 0.01s WALL ( 87 calls) + regterg:last : 0.02s CPU 0.02s WALL ( 59 calls) + h_psi : 0.80s CPU 0.85s WALL ( 119 calls) + s_psi : 0.01s CPU 0.01s WALL ( 119 calls) + g_psi : 0.00s CPU 0.00s WALL ( 87 calls) + + Called by h_psi: + h_psi:calbec : 0.02s CPU 0.02s WALL ( 119 calls) + vloc_psi : 0.77s CPU 0.82s WALL ( 119 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 119 calls) + + General routines + calbec : 0.02s CPU 0.02s WALL ( 149 calls) + fft : 2.12s CPU 2.41s WALL ( 269 calls) + ffts : 0.11s CPU 0.12s WALL ( 45 calls) + fftw : 0.65s CPU 0.69s WALL ( 600 calls) + interpolate : 0.36s CPU 0.38s WALL ( 30 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.38s CPU 0.42s WALL ( 15 calls) + PAW_symme : 0.00s CPU 0.00s WALL ( 30 calls) + + PWSCF : 9.91s CPU 11.52s WALL + + + This run was terminated on: 22:57: 1 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/2_O_atom/Ref/o.scf-spin-triplet.out b/5_Al_surface/2_O_atom/Ref/o.scf-spin-triplet.out new file mode 100644 index 0000000..4c68528 --- /dev/null +++ b/5_Al_surface/2_O_atom/Ref/o.scf-spin-triplet.out @@ -0,0 +1,499 @@ + + Program PWSCF v.7.3.1 starts on 19May2025 at 22:55:13 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + 20721 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + gamma-point specific algorithms are used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 2270 1134 281 163162 57594 7166 + Max 2272 1135 284 163172 57599 7170 + Sum 9085 4537 1129 652671 230389 28671 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 18.8973 a.u. + unit-cell volume = 6748.3345 (a.u.)^3 + number of atoms/cell = 1 + number of atomic types = 1 + number of electrons = 6.00 (up: 4.00, down: 2.00) + number of Kohn-Sham states= 6 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 18.897261 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 1.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 1.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 0.000000 0.000000 ) + b(2) = ( 0.000000 1.000000 0.000000 ) + b(3) = ( 0.000000 0.000000 1.000000 ) + + + PseudoPot. # 1 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + O 6.00 1.00000 O ( 1.00) + + Starting magnetic structure + atomic species magnetization + O 0.000 + + 6 Sym. Ops. (no inversion) found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 2 120 deg rotation - cart. axis [-1,-1,-1] + + cryst. s( 2) = ( 0 0 1 ) + ( 1 0 0 ) + ( 0 1 0 ) + + cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 3 120 deg rotation - cart. axis [1,1,1] + + cryst. s( 3) = ( 0 1 0 ) + ( 0 0 1 ) + ( 1 0 0 ) + + cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0] + + cryst. s( 4) = ( 0 1 0 ) + ( 1 0 0 ) + ( 0 0 1 ) + + cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + isym = 5 inv. 180 deg rotation - cart. axis [-1,0,1] + + cryst. s( 5) = ( 0 0 1 ) + ( 0 1 0 ) + ( 1 0 0 ) + + cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 1.0000000 0.0000000 0.0000000 ) + + + isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1] + + cryst. s( 6) = ( 1 0 0 ) + ( 0 0 1 ) + ( 0 1 0 ) + + cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 O tau( 1) = ( 0.2000000 0.2000000 0.2000000 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 O tau( 1) = ( 0.2000000 0.2000000 0.2000000 ) + + number of k points= 1 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 + + Dense grid: 326336 G-vectors FFT dimensions: ( 108, 108, 108) + + Smooth grid: 115195 G-vectors FFT dimensions: ( 80, 80, 80) + + Dynamical RAM for wfc: 0.33 MB + + Dynamical RAM for wfc (w. buffer): 0.99 MB + + Dynamical RAM for str. fact: 1.24 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.44 MB + + Dynamical RAM for qrad: 0.41 MB + + Dynamical RAM for rho,v,vnew: 21.89 MB + + Dynamical RAM for rhoin: 7.30 MB + + Dynamical RAM for rho*nmix: 39.84 MB + + Dynamical RAM for G-vectors: 4.89 MB + + Dynamical RAM for h,s,v(r/c): 0.00 MB + + Dynamical RAM for : 0.00 MB + + Dynamical RAM for psi: 0.66 MB + + Dynamical RAM for hpsi: 0.66 MB + + Dynamical RAM for spsi: 0.66 MB + + Dynamical RAM for wfcinit/wfcrot: 0.66 MB + + Dynamical RAM for addusdens: 56.02 MB + + Estimated static dynamical RAM per process > 54.06 MB + + Estimated max dynamical RAM per process > 149.92 MB + + Estimated total dynamical RAM > 599.67 MB + Generating pointlists ... + new r_m : 0.4125 (alat units) 7.7951 (a.u.) for type 1 + + Initial potential from superposition of free atoms + + starting charge 6.0000, renormalised to 6.0000 + + negative rho (up, down): 7.585E-04 7.585E-04 + Starting wfcs are 4 randomized atomic wfcs + 2 random wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 1.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 128 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20460 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.00E-02, avg # of iterations = 9.5 + + negative rho (up, down): 1.248E-03 6.515E-04 + + total cpu time spent up to now is 2.7 secs + + total energy = -41.26535333 Ry + estimated scf accuracy < 0.13125923 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.00 Bohr mag/cell + + iteration # 2 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 164 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20327 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.19E-03, avg # of iterations = 1.0 + + negative rho (up, down): 1.478E-03 9.873E-04 + + total cpu time spent up to now is 4.0 secs + + total energy = -41.28946876 Ry + estimated scf accuracy < 0.01322365 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.01 Bohr mag/cell + + iteration # 3 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 166 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20553 MiB available memory on the node where the printing process lives +------------------ + ethr = 2.20E-04, avg # of iterations = 2.0 + + negative rho (up, down): 1.540E-03 9.341E-04 + + total cpu time spent up to now is 4.9 secs + + total energy = -41.29117240 Ry + estimated scf accuracy < 0.00030280 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.02 Bohr mag/cell + + iteration # 4 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 167 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 16889 MiB available memory on the node where the printing process lives +------------------ + ethr = 5.05E-06, avg # of iterations = 13.5 + + negative rho (up, down): 1.595E-03 9.252E-04 + + total cpu time spent up to now is 6.9 secs + + total energy = -41.29132489 Ry + estimated scf accuracy < 0.00005326 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 5 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 169 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20330 MiB available memory on the node where the printing process lives +------------------ + ethr = 8.88E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.608E-03 9.233E-04 + + total cpu time spent up to now is 8.2 secs + + total energy = -41.29133598 Ry + estimated scf accuracy < 0.00000071 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 6 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 171 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20322 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.18E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.612E-03 9.216E-04 + + total cpu time spent up to now is 9.3 secs + + total energy = -41.29133631 Ry + estimated scf accuracy < 0.00000010 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + iteration # 7 ecut= 40.00 Ry beta= 0.70 + Davidson diagonalization with overlap + +---- Real-time Memory Report at c_bands before calling an iterative solver + 173 MiB given to the printing process from OS + 0 MiB allocation reported by mallinfo(arena+hblkhd) + 20428 MiB available memory on the node where the printing process lives +------------------ + ethr = 1.73E-09, avg # of iterations = 2.0 + + negative rho (up, down): 1.613E-03 9.224E-04 + + Magnetic moment per site (integrated on atomic sphere of radius R) + atom 1 (R=0.413) charge= 6.0000 magn= 2.0000 + + total cpu time spent up to now is 10.3 secs + + End of self-consistent calculation + + ------ SPIN UP ------------ + + + k = 0.0000 0.0000 0.0000 ( 14336 PWs) bands (ev): + + -25.1273 -10.7963 -10.7047 -8.7979 -0.4903 0.8566 + + occupation numbers + 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 + + ------ SPIN DOWN ---------- + + + k = 0.0000 0.0000 0.0000 ( 14336 PWs) bands (ev): + + -21.4964 -7.4548 -6.3691 -6.3612 -0.3996 1.0326 + + occupation numbers + 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 + + highest occupied, lowest unoccupied level (ev): -7.4548 -6.3691 + +! total energy = -41.29133641 Ry + total all-electron energy = -150.138229 Ry + estimated scf accuracy < 0.00000002 Ry + + The total energy is the sum of the following terms: + one-electron contribution = -41.25822271 Ry + hartree contribution = 22.04113097 Ry + xc contribution = -7.11505126 Ry + ewald contribution = -5.40515940 Ry + one-center paw contrib. = -9.55403400 Ry + -> PAW hartree energy AE = 21.92927544 Ry + -> PAW hartree energy PS = -21.83530503 Ry + -> PAW xc energy AE = -16.15197263 Ry + -> PAW xc energy PS = 6.50396822 Ry + -> total E_H with PAW = 22.13510138 Ry + -> total E_XC with PAW = -16.76305567 Ry + + total magnetization = 2.00 Bohr mag/cell + absolute magnetization = 2.03 Bohr mag/cell + + convergence has been achieved in 7 iterations + + Writing all to output data dir ./tmp/O.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 0.89s CPU 1.09s WALL ( 1 calls) + electrons : 8.23s CPU 9.21s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.02s CPU 0.03s WALL ( 1 calls) + wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls) + wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 2 calls) + potinit : 0.41s CPU 0.52s WALL ( 1 calls) + hinit0 : 0.27s CPU 0.30s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.93s CPU 0.98s WALL ( 7 calls) + sum_band : 1.77s CPU 2.01s WALL ( 7 calls) + v_of_rho : 3.65s CPU 4.10s WALL ( 8 calls) + v_h : 0.19s CPU 0.22s WALL ( 8 calls) + v_xc : 3.46s CPU 3.88s WALL ( 8 calls) + newd : 0.99s CPU 1.20s WALL ( 8 calls) + PAW_pot : 0.30s CPU 0.33s WALL ( 8 calls) + mix_rho : 0.50s CPU 0.54s WALL ( 7 calls) + + Called by c_bands: + init_us_2 : 0.02s CPU 0.02s WALL ( 30 calls) + regterg : 0.90s CPU 0.95s WALL ( 14 calls) + + Called by sum_band: + sum_band:wei : 0.00s CPU 0.00s WALL ( 7 calls) + sum_band:loo : 0.16s CPU 0.17s WALL ( 7 calls) + sum_band:buf : 0.00s CPU 0.00s WALL ( 14 calls) + sum_band:ini : 0.01s CPU 0.01s WALL ( 14 calls) + sum_band:cal : 0.01s CPU 0.01s WALL ( 14 calls) + sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls) + addusdens : 1.13s CPU 1.35s WALL ( 7 calls) + 0.00s GPU ( 7 calls) + addusd:skk : 0.00s CPU 0.00s WALL ( 7 calls) + 0.00s GPU ( 7 calls) + + Called by *egterg: + rdiaghg : 0.01s CPU 0.01s WALL ( 78 calls) + regterg:over : 0.02s CPU 0.02s WALL ( 64 calls) + regterg:upda : 0.01s CPU 0.01s WALL ( 64 calls) + regterg:last : 0.02s CPU 0.02s WALL ( 35 calls) + h_psi : 0.84s CPU 0.88s WALL ( 80 calls) + s_psi : 0.00s CPU 0.00s WALL ( 80 calls) + g_psi : 0.00s CPU 0.00s WALL ( 64 calls) + + Called by h_psi: + h_psi:calbec : 0.03s CPU 0.03s WALL ( 80 calls) + vloc_psi : 0.80s CPU 0.84s WALL ( 80 calls) + add_vuspsi : 0.01s CPU 0.01s WALL ( 80 calls) + + General routines + calbec : 0.03s CPU 0.04s WALL ( 94 calls) + fft : 2.70s CPU 2.97s WALL ( 142 calls) + ffts : 0.11s CPU 0.12s WALL ( 23 calls) + fftw : 0.63s CPU 0.66s WALL ( 340 calls) + interpolate : 0.35s CPU 0.39s WALL ( 16 calls) + + Parallel routines + + PAW routines + PAW_pot : 0.30s CPU 0.33s WALL ( 8 calls) + PAW_symme : 0.00s CPU 0.00s WALL ( 15 calls) + + PWSCF : 9.23s CPU 10.59s WALL + + + This run was terminated on: 22:55:24 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/2_O_atom/Scripts/run_ecut b/5_Al_surface/2_O_atom/Scripts/run_ecut new file mode 100755 index 0000000..9505494 --- /dev/null +++ b/5_Al_surface/2_O_atom/Scripts/run_ecut @@ -0,0 +1,79 @@ +#!/usr/bin/env bash + +source ../../ENVIRONMENT_VARIABLES +echo "BIN_DIR:" $BIN_DIR +echo "PSEUDO_DIR:" $PSEUDO_DIR +echo "TMP_DIR:" $TMP_DIR +echo "Parallel command:" $RUN_COMMAND +echo "Started at: " `date` + +SAVE=Etot_vs_Ecut-script.dat +echo -e "# ecut(Ry) energy(Ry)" > $SAVE + +GAP=Gap_vs_Ecut-script.dat +echo -e "# Ecut(Ry)\tHOMO\tLUMO\tGap (eV)" > $GAP + +for dual in 4 8 12; do + +for ecut in 10 16 20 25 30 35 40 45 50 60 80 100; do + +IN=o_script.scf.in +OUT=o_script.scf.out_ecut$ecut +ecutrho=`echo "$dual *$ecut" | bc -l` + +# self-consistent calculation +cat > $IN << EOF +&CONTROL + calculation = "scf", + prefix = "O", + pseudo_dir = "../../Pseudo", + outdir = "$TMP_DIR", + verbosity = 'high' +/ +&SYSTEM + ibrav = 0, + nat = 1, + ntyp = 1, + nbnd = 6, + ecutwfc = $ecut + ecutrho = $ecutrho + nspin=2 + occupations = 'fixed' + tot_magnetization = 2 +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.7D0, +/ +CELL_PARAMETERS {angstrom} + 8.0 0.0 0.0 + 0.0 8.0 0.0 + 0.0 0.0 8.0 +ATOMIC_SPECIES +O 1.00 O.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS {angstrom} +O 2.000 2.0 2.0 +K_POINTS {Gamma} +EOF + +echo -e "\tStart: " `date` +COMMAND=" $RUN_COMMAND $BIN_DIR/pw.x" +echo -e "\t\t$COMMAND < $IN > $OUT" +$COMMAND < $IN > $OUT +echo -e "\tEnd: " `date` + +ENERGY=`cat $OUT | grep ! | tr -dc '0-9,-.'` +echo -e "$ecut\t\t$dual\t\t$ENERGY" >> $SAVE + +BANDS=`cat $OUT | grep highest | awk '{print $7,$8,$8-$7}'` +echo -e "$ecut\t\t$dual\t\t$BANDS" >> $GAP + +done +echo "" >> $SAVE +echo "" >> $SAVE +echo "" >> $GAP +echo "" >> $GAP +done + +echo "Run completed at: " `date` + diff --git a/5_Al_surface/2_O_atom/Scripts/run_plots b/5_Al_surface/2_O_atom/Scripts/run_plots new file mode 100755 index 0000000..081e17b --- /dev/null +++ b/5_Al_surface/2_O_atom/Scripts/run_plots @@ -0,0 +1,144 @@ +#!/usr/bin/env bash + +SAVE=Etot_vs_Ecut-script.dat +GAP=Gap_vs_Ecut-script.dat + +#Print a gnuplot script to plot the 2 column files +cat > plot-energy-script.gnu < plot-gap-script.gnu < + +Start from the relaxed coordinates of the Al(001) surface. + +hollow initial Al-O: 2.14 A +hollow final Al-O: 2.08 A diff --git a/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_12121110 b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_12121110 new file mode 100644 index 0000000..c2327ab --- /dev/null +++ b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_12121110 @@ -0,0 +1,670 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 23: 4:50 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 14 processors + + MPI processes distributed on 1 nodes + 22322 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 7 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 3332 1670 442 546072 193176 27050 + Max 3333 1671 443 546077 193177 27061 + Sum 6665 3341 885 1092149 386353 54111 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000995 -0.0000995 1.4254818 ) + 20 Al tau( 20) = ( -0.0068894 1.0000000 1.4529023 ) + 21 Al tau( 21) = ( 0.0000995 2.0000995 1.4254782 ) + 22 Al tau( 22) = ( 0.9999005 -0.0000995 1.4254782 ) + 23 Al tau( 23) = ( 1.0068894 1.0000000 1.4529014 ) + 24 Al tau( 24) = ( 0.9999005 2.0000995 1.4254772 ) + 25 Al tau( 25) = ( 2.0000000 0.0068894 1.4529023 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.3851891 ) + 27 Al tau( 27) = ( 2.0000000 1.9931106 1.4529014 ) + 28 Al tau( 28) = ( 0.5000000 0.4983177 2.1662202 ) + 29 Al tau( 29) = ( 0.5000000 1.5016823 2.1662190 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1512226 ) + 31 Al tau( 31) = ( 1.5145994 0.5145994 2.1644757 ) + 32 Al tau( 32) = ( 1.5145994 1.4854006 2.1644779 ) + 33 Al tau( 33) = ( 1.4983177 2.5000000 2.1662190 ) + 34 Al tau( 34) = ( 2.4854006 0.5145994 2.1644769 ) + 35 Al tau( 35) = ( 2.4854006 1.4854006 2.1644757 ) + 36 Al tau( 36) = ( 2.5016822 2.5000000 2.1662202 ) + 37 O tau( 37) = ( 2.0000000 1.0000000 2.4126303 ) + + number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0555556 + k( 2) = ( 0.0138889 0.0416667 0.0000000), wk = 0.1111111 + k( 3) = ( 0.0138889 0.0694444 0.0000000), wk = 0.1111111 + k( 4) = ( 0.0138889 0.0972222 0.0000000), wk = 0.1111111 + k( 5) = ( 0.0138889 0.1250000 0.0000000), wk = 0.1111111 + k( 6) = ( 0.0138889 0.1527778 0.0000000), wk = 0.1111111 + k( 7) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0555556 + k( 8) = ( 0.0416667 0.0694444 0.0000000), wk = 0.1111111 + k( 9) = ( 0.0416667 0.0972222 0.0000000), wk = 0.1111111 + k( 10) = ( 0.0416667 0.1250000 0.0000000), wk = 0.1111111 + k( 11) = ( 0.0416667 0.1527778 0.0000000), wk = 0.1111111 + k( 12) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0555556 + k( 13) = ( 0.0694444 0.0972222 0.0000000), wk = 0.1111111 + k( 14) = ( 0.0694444 0.1250000 0.0000000), wk = 0.1111111 + k( 15) = ( 0.0694444 0.1527778 0.0000000), wk = 0.1111111 + k( 16) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0555556 + k( 17) = ( 0.0972222 0.1250000 0.0000000), wk = 0.1111111 + k( 18) = ( 0.0972222 0.1527778 0.0000000), wk = 0.1111111 + k( 19) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0555556 + k( 20) = ( 0.1250000 0.1527778 0.0000000), wk = 0.1111111 + k( 21) = ( 0.1527778 0.1527778 0.0000000), wk = 0.0555556 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 1016.75 MB + + Estimated total dynamical RAM > 12.34 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.157E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 21.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 3 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 21.7 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 5.21E-08, avg # of iterations = 16.3 + + negative rho (up, down): 5.207E-04 0.000E+00 + + total cpu time spent up to now is 209.6 secs + + total energy = -1463.18897800 Ry + estimated scf accuracy < 0.00000164 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-09, avg # of iterations = 9.8 + + negative rho (up, down): 5.244E-04 0.000E+00 + + total cpu time spent up to now is 258.0 secs + + total energy = -1463.18897929 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-10, avg # of iterations = 6.4 + + negative rho (up, down): 5.157E-04 0.000E+00 + + total cpu time spent up to now is 293.3 secs + + End of self-consistent calculation + + k = 0.0139 0.0139 0.0000 ( 48331 PWs) bands (ev): + + -19.4009 -10.3879 -9.0360 -8.6089 -8.5581 -8.2913 -8.2156 -7.4713 + -7.4543 -7.0753 -7.0684 -6.9176 -6.7570 -6.5816 -6.4276 -6.3548 + -6.1479 -6.0210 -5.4150 -5.2392 -5.1344 -5.0888 -4.9199 -4.8189 + -4.4929 -4.4859 -4.0990 -3.7112 -3.2268 -2.9778 -2.9650 -2.8117 + -2.7215 -2.5731 -2.3824 -2.2109 -2.1871 -2.1456 -1.9763 -1.8579 + -1.6706 -1.6032 -1.4938 -1.4203 -1.3866 -1.3202 -1.1088 -0.9794 + -0.8197 -0.5752 -0.3124 -0.3104 -0.2141 -0.1793 -0.1681 -0.0813 + -0.0526 0.0571 0.1094 0.1598 0.2395 0.3012 0.3468 0.3523 + 0.4562 0.5864 0.7778 1.1090 + + k = 0.0139 0.0417 0.0000 ( 48320 PWs) bands (ev): + + -19.4009 -10.3603 -9.0116 -8.8794 -8.5535 -8.2337 -7.9127 -7.6551 + -7.4509 -7.1419 -7.0292 -6.9032 -6.8605 -6.7078 -6.3444 -6.2706 + -6.0007 -5.7694 -5.5951 -5.3810 -5.3003 -5.0175 -4.7724 -4.5722 + -4.4027 -4.3635 -4.0708 -3.6675 -3.5493 -3.3906 -3.0580 -2.8500 + -2.5762 -2.5615 -2.3599 -2.2048 -2.1508 -2.0819 -1.8814 -1.8522 + -1.7632 -1.6674 -1.6082 -1.5771 -1.5025 -1.3413 -1.0825 -0.9132 + -0.8347 -0.6049 -0.5594 -0.4578 -0.3397 -0.2878 -0.2300 -0.1073 + -0.0230 0.0369 0.1381 0.1966 0.3503 0.4381 0.5559 0.6301 + 0.6544 0.7487 0.8690 1.1692 + + k = 0.0139 0.0694 0.0000 ( 48291 PWs) bands (ev): + + -19.4009 -10.3050 -9.1540 -8.9560 -8.5008 -8.1802 -7.9014 -7.5323 + -7.4665 -7.3198 -7.0582 -6.9867 -6.8235 -6.7028 -6.3768 -6.0867 + -5.8530 -5.7042 -5.5914 -5.4442 -5.2988 -4.9724 -4.6376 -4.4122 + -4.2250 -4.0911 -4.0610 -4.0058 -3.6885 -3.5354 -3.2025 -2.8925 + -2.7976 -2.5830 -2.3779 -2.3205 -2.1658 -2.1257 -2.0705 -1.9725 + -1.7702 -1.7464 -1.6546 -1.4722 -1.2504 -1.2029 -1.1194 -0.9960 + -0.9318 -0.8994 -0.8162 -0.7340 -0.6233 -0.4693 -0.2608 0.0205 + 0.0992 0.2074 0.2988 0.3567 0.4233 0.6553 0.7025 0.8278 + 0.9483 1.0013 1.1277 1.1901 + + k = 0.0139 0.0972 0.0000 ( 48293 PWs) bands (ev): + + -19.4009 -10.2222 -9.3984 -8.8799 -8.4216 -8.1284 -8.0836 -7.6336 + -7.4028 -7.2019 -7.1646 -6.9485 -6.8030 -6.5822 -6.4475 -6.0889 + -5.8999 -5.7198 -5.4907 -5.2535 -4.9730 -4.9091 -4.6483 -4.5683 + -4.2758 -4.0079 -3.9449 -3.7737 -3.7164 -3.6173 -3.2765 -3.0873 + -3.0051 -2.8386 -2.6844 -2.5617 -2.1939 -2.0476 -1.9873 -1.8406 + -1.8033 -1.6542 -1.6360 -1.4935 -1.4690 -1.3823 -1.3173 -1.2263 + -1.0852 -1.0177 -0.8273 -0.7562 -0.5735 -0.4680 -0.1838 -0.0389 + 0.0991 0.3401 0.4144 0.5318 0.6328 0.6856 0.8086 0.9618 + 1.0348 1.0837 1.1361 1.1840 + + k = 0.0139 0.1250 0.0000 ( 48304 PWs) bands (ev): + + -19.4009 -10.1119 -9.6172 -8.7788 -8.3367 -8.2877 -7.9969 -7.8286 + -7.5372 -7.2091 -7.0383 -6.7796 -6.6508 -6.5360 -6.4596 -6.2392 + -5.9560 -5.7906 -5.2469 -5.1541 -4.8693 -4.8372 -4.5832 -4.5267 + -4.2434 -4.0654 -3.9149 -3.8231 -3.5760 -3.5206 -3.3637 -3.2802 + -3.2180 -3.0508 -2.7781 -2.5603 -2.1818 -2.1325 -2.0325 -1.9535 + -1.8681 -1.7789 -1.6915 -1.5642 -1.5149 -1.4969 -1.4085 -1.2218 + -1.1459 -1.0081 -0.9651 -0.7587 -0.6168 -0.3283 -0.1464 -0.0505 + 0.1910 0.3060 0.4931 0.5330 0.6151 0.7846 0.8783 0.9413 + 1.0060 1.2500 1.3745 1.4690 + + k = 0.0139 0.1528 0.0000 ( 48302 PWs) bands (ev): + + -19.4009 -9.9743 -9.8092 -8.6597 -8.4796 -8.1815 -8.0189 -7.8603 + -7.6987 -7.1797 -7.0363 -6.6794 -6.6033 -6.4413 -6.3573 -6.2458 + -6.0002 -5.8266 -5.6258 -4.9291 -4.7485 -4.5888 -4.4586 -4.3669 + -4.2473 -4.0823 -4.0453 -3.9076 -3.7191 -3.6547 -3.5642 -3.3704 + -3.0320 -2.8114 -2.6006 -2.5395 -2.4029 -2.3318 -2.3185 -2.0813 + -1.9306 -1.8155 -1.7090 -1.6571 -1.5898 -1.4195 -1.3406 -1.1965 + -1.1265 -1.0672 -0.8498 -0.6569 -0.5363 -0.4584 -0.3474 -0.0804 + 0.1210 0.3180 0.4436 0.5527 0.6336 0.8530 0.8999 1.2024 + 1.2482 1.3615 1.4850 1.6581 + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4009 -10.3326 -8.9874 -8.8729 -8.8275 -7.9363 -7.8511 -7.6644 + -7.6038 -7.3930 -6.9130 -6.8952 -6.8474 -6.4400 -6.3742 -6.2902 + -6.1114 -5.8182 -5.4220 -5.3042 -5.2799 -5.1202 -4.7959 -4.4635 + -4.2788 -4.2053 -4.0469 -3.7682 -3.5526 -3.4714 -3.3191 -2.8655 + -2.7739 -2.5593 -2.5007 -2.1720 -2.1536 -2.0822 -1.9822 -1.8536 + -1.7524 -1.7086 -1.6241 -1.5550 -1.5147 -1.2732 -1.1324 -0.8868 + -0.7589 -0.6880 -0.5385 -0.4205 -0.3353 -0.3005 -0.2698 -0.2592 + -0.2154 -0.0884 0.0839 0.3063 0.4531 0.5582 0.6910 0.7007 + 0.8536 0.9677 1.0199 1.1287 + + k = 0.0417 0.0694 0.0000 ( 48291 PWs) bands (ev): + + -19.4009 -10.2774 -9.1274 -8.9311 -8.7953 -7.8897 -7.8490 -7.6796 + -7.5551 -7.4966 -6.9342 -6.8896 -6.7424 -6.5649 -6.3619 -6.1252 + -5.9485 -5.8668 -5.4898 -5.3816 -5.0947 -5.0056 -4.6720 -4.4021 + -4.1713 -4.0948 -4.0083 -3.9026 -3.7855 -3.4320 -3.3074 -3.0283 + -2.8618 -2.6840 -2.5922 -2.4829 -2.4202 -2.2942 -1.9539 -1.9147 + -1.7012 -1.6667 -1.5504 -1.4520 -1.3980 -1.2726 -1.1330 -0.9396 + -0.8396 -0.7096 -0.6890 -0.6347 -0.5757 -0.3675 -0.2803 -0.2261 + -0.0392 0.0693 0.1620 0.4779 0.5486 0.6674 0.7141 0.8372 + 0.8622 0.9679 1.0422 1.2474 + + k = 0.0417 0.0972 0.0000 ( 48284 PWs) bands (ev): + + -19.4009 -10.1946 -9.3712 -8.8549 -8.7157 -8.0912 -7.9187 -7.7594 + -7.5092 -7.1677 -6.9887 -6.9318 -6.6930 -6.5812 -6.4593 -6.0283 + -5.8752 -5.6053 -5.5627 -5.4075 -5.0581 -4.7041 -4.6088 -4.5355 + -4.2481 -4.1116 -3.9201 -3.8785 -3.5086 -3.4323 -3.2958 -3.2476 + -3.1667 -3.0148 -2.7650 -2.5531 -2.4510 -2.3150 -2.1470 -1.9271 + -1.8344 -1.6403 -1.5360 -1.4964 -1.4492 -1.3012 -1.1625 -1.0770 + -0.9573 -0.8225 -0.7927 -0.7029 -0.4929 -0.2549 -0.1777 -0.0107 + 0.0141 0.1278 0.1877 0.4459 0.5818 0.6430 0.7241 0.9163 + 0.9733 1.1098 1.2718 1.3888 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4009 -10.0844 -9.5898 -8.7536 -8.6099 -8.2832 -8.1238 -7.6683 + -7.4424 -7.1437 -7.0980 -6.7583 -6.6164 -6.5554 -6.4298 -6.0588 + -5.9420 -5.6452 -5.2311 -5.1846 -5.1313 -4.9609 -4.6540 -4.2527 + -4.1920 -3.9992 -3.8565 -3.7828 -3.7042 -3.6165 -3.4186 -3.2192 + -3.1688 -3.0541 -2.8214 -2.7527 -2.5662 -2.3702 -2.3076 -1.9585 + -1.8919 -1.6828 -1.6411 -1.5463 -1.4271 -1.3701 -1.2904 -1.1660 + -1.0442 -0.9408 -0.8392 -0.6699 -0.3453 -0.2417 -0.1729 0.0704 + 0.2007 0.3132 0.3874 0.4165 0.5549 0.5696 0.6562 0.8552 + 1.0735 1.1830 1.3388 1.5595 + + k = 0.0417 0.1528 0.0000 ( 48301 PWs) bands (ev): + + -19.4009 -9.9467 -9.7817 -8.6346 -8.4951 -8.4322 -8.3071 -7.5691 + -7.4100 -7.2374 -7.1598 -6.7463 -6.5605 -6.3971 -6.2489 -6.1138 + -5.9360 -5.7147 -5.6048 -4.9621 -4.9128 -4.7231 -4.7023 -4.3334 + -4.2479 -3.9877 -3.9603 -3.7656 -3.6725 -3.5588 -3.4117 -3.2617 + -3.1935 -3.0802 -2.9451 -2.7702 -2.6406 -2.3227 -2.2307 -2.1455 + -2.0263 -1.8743 -1.7573 -1.5052 -1.4007 -1.2961 -1.2453 -1.1802 + -1.0867 -1.0597 -0.8942 -0.6742 -0.3498 -0.1155 -0.0399 0.0703 + 0.1305 0.2481 0.3114 0.3997 0.5510 0.7630 0.8661 0.9256 + 1.1737 1.2421 1.2599 1.5316 + + k = 0.0694 0.0694 0.0000 ( 48265 PWs) bands (ev): + + -19.4009 -10.2222 -9.0946 -9.0467 -8.8781 -7.9487 -7.8787 -7.7619 + -7.5059 -7.4034 -6.9773 -6.7835 -6.7103 -6.4135 -6.2560 -6.1983 + -5.9838 -5.8176 -5.4832 -5.4193 -5.0620 -4.7026 -4.6715 -4.4633 + -4.1737 -4.0251 -3.9701 -3.8847 -3.8360 -3.5995 -3.1452 -2.9247 + -2.9053 -2.8852 -2.8007 -2.7964 -2.7122 -2.4571 -2.2530 -1.8682 + -1.7401 -1.6525 -1.6131 -1.3702 -1.2987 -1.2462 -0.9873 -0.8603 + -0.7368 -0.6778 -0.6561 -0.5583 -0.5351 -0.4557 -0.3424 -0.2920 + -0.0873 0.0541 0.4120 0.4337 0.4620 0.5955 0.7105 0.8314 + 0.9779 0.9857 1.0926 1.1669 + + k = 0.0694 0.0972 0.0000 ( 48277 PWs) bands (ev): + + -19.4009 -10.1395 -9.3172 -8.9874 -8.8024 -8.1779 -8.0463 -7.7412 + -7.4084 -7.1505 -6.9876 -6.7809 -6.6509 -6.4529 -6.3902 -5.8671 + -5.8546 -5.7881 -5.4676 -5.4299 -5.0710 -4.6808 -4.6289 -4.4217 + -4.2556 -4.0898 -3.8865 -3.8254 -3.7376 -3.4288 -3.3524 -3.2336 + -3.1103 -3.0906 -2.8855 -2.7376 -2.5944 -2.5862 -2.1821 -2.1058 + -2.0662 -1.9320 -1.5893 -1.5373 -1.1735 -1.1288 -0.8858 -0.8707 + -0.7602 -0.7311 -0.6442 -0.5217 -0.4249 -0.3250 -0.2563 -0.1972 + -0.0801 -0.0192 0.2337 0.3373 0.5730 0.6569 0.9342 0.9476 + 1.0104 1.1168 1.2066 1.4103 + + k = 0.0694 0.1250 0.0000 ( 48305 PWs) bands (ev): + + -19.4009 -10.0293 -9.5351 -8.8797 -8.7031 -8.3883 -8.2367 -7.6592 + -7.3620 -7.1639 -6.8947 -6.7147 -6.5806 -6.4849 -6.3482 -5.9502 + -5.7594 -5.4713 -5.4279 -5.2581 -5.1322 -5.0073 -4.7795 -4.3285 + -4.0424 -3.8944 -3.8471 -3.8018 -3.7574 -3.6460 -3.5378 -3.3097 + -3.2978 -3.0770 -2.8837 -2.6349 -2.6195 -2.5087 -2.4338 -2.2983 + -2.1423 -2.0241 -1.6903 -1.4898 -1.4402 -1.1890 -1.0605 -0.9502 + -0.6872 -0.6434 -0.5107 -0.4534 -0.3895 -0.3440 -0.2175 -0.1703 + -0.0335 0.0734 0.3283 0.5432 0.6642 0.7676 0.8856 0.8948 + 1.0237 1.1165 1.2354 1.3794 + + k = 0.0694 0.1528 0.0000 ( 48303 PWs) bands (ev): + + -19.4009 -9.8917 -9.7268 -8.7461 -8.6098 -8.5490 -8.4019 -7.5678 + -7.4109 -7.1152 -6.9879 -6.7332 -6.5260 -6.3164 -6.1849 -6.0052 + -5.6838 -5.5694 -5.5391 -5.1838 -4.9617 -4.9254 -4.7924 -4.4642 + -4.3242 -4.0003 -3.6912 -3.6488 -3.6297 -3.5210 -3.4920 -3.4377 + -3.3513 -3.1774 -3.0130 -2.8385 -2.5878 -2.4852 -2.3806 -2.3020 + -2.1776 -1.9873 -1.8702 -1.5683 -1.4241 -1.2580 -1.1640 -0.9831 + -0.9028 -0.6484 -0.5246 -0.4186 -0.2913 -0.2334 -0.1434 -0.0888 + 0.1563 0.1993 0.3703 0.4103 0.6073 0.7189 0.7564 0.9517 + 1.2001 1.2372 1.3320 1.5126 + + k = 0.0972 0.0972 0.0000 ( 48275 PWs) bands (ev): + + -19.4009 -10.0568 -9.2554 -9.2119 -8.7278 -8.4151 -8.0281 -7.8934 + -7.3345 -6.9817 -6.9615 -6.6880 -6.6452 -6.3761 -6.0853 -6.0359 + -5.7686 -5.7081 -5.4355 -5.3953 -4.9749 -4.7753 -4.6262 -4.4810 + -4.4222 -4.0472 -3.8434 -3.7941 -3.6575 -3.6254 -3.4835 -3.2153 + -3.1835 -3.0279 -2.9716 -2.9117 -2.6427 -2.5328 -2.3466 -2.3363 + -2.1636 -2.0086 -1.8383 -1.4728 -1.1477 -1.0484 -0.8318 -0.7375 + -0.7097 -0.6636 -0.6421 -0.5925 -0.3354 -0.3231 -0.2305 -0.0706 + -0.0298 0.1042 0.1951 0.2438 0.4369 0.7318 1.0757 1.1123 + 1.1402 1.2708 1.2763 1.3746 + + k = 0.0972 0.1250 0.0000 ( 48248 PWs) bands (ev): + + -19.4009 -9.9467 -9.4536 -9.1233 -8.6616 -8.5952 -8.1713 -7.8487 + -7.4609 -6.9149 -6.8053 -6.6054 -6.4897 -6.2959 -6.2071 -5.8920 + -5.6753 -5.5806 -5.3820 -5.2323 -5.0499 -4.9321 -4.8595 -4.4086 + -4.3584 -4.2247 -3.9718 -3.8224 -3.6870 -3.5518 -3.4609 -3.2839 + -3.1666 -3.0838 -2.9493 -2.8506 -2.7786 -2.5828 -2.5135 -2.3181 + -2.2071 -2.0812 -1.8067 -1.5093 -1.3668 -1.0693 -0.9816 -0.8850 + -0.7279 -0.6424 -0.5594 -0.4851 -0.4174 -0.2686 -0.1331 -0.0402 + 0.1216 0.1955 0.2846 0.5076 0.5991 0.6818 0.9258 0.9962 + 1.1715 1.2398 1.3736 1.5097 + + k = 0.0972 0.1528 0.0000 ( 48260 PWs) bands (ev): + + -19.4009 -9.8092 -9.6447 -8.9884 -8.8261 -8.4986 -8.3332 -7.7413 + -7.6015 -6.8545 -6.8018 -6.5538 -6.4207 -6.2073 -6.0797 -5.9431 + -5.5456 -5.4790 -5.3819 -5.2677 -5.1564 -4.9417 -4.8062 -4.6281 + -4.3239 -4.2100 -4.0941 -3.9329 -3.6749 -3.5355 -3.3869 -3.3031 + -3.2033 -3.0291 -2.9003 -2.8051 -2.7583 -2.6977 -2.5674 -2.4474 + -2.3046 -1.9320 -1.7669 -1.5073 -1.3494 -1.2628 -1.1533 -1.0006 + -0.9460 -0.6188 -0.4687 -0.3781 -0.2475 -0.2264 -0.0892 0.0919 + 0.1463 0.1750 0.2026 0.4977 0.5885 0.8417 0.9871 1.1547 + 1.2673 1.3540 1.3710 1.4376 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4009 -9.8367 -9.3633 -9.3222 -8.8537 -8.5186 -8.1308 -7.9824 + -7.6270 -6.7834 -6.7659 -6.4039 -6.3254 -6.1490 -5.8851 -5.8798 + -5.8647 -5.6038 -5.3712 -5.0222 -5.0174 -4.8963 -4.8639 -4.6667 + -4.4288 -4.4159 -4.3818 -3.9267 -3.5662 -3.5555 -3.4447 -3.1725 + -3.0975 -3.0859 -3.0601 -2.8922 -2.8625 -2.7295 -2.4768 -2.3477 + -2.1047 -2.0782 -1.6371 -1.4701 -1.4282 -1.2643 -1.0914 -0.9280 + -0.8554 -0.7344 -0.6978 -0.6559 -0.2461 -0.2194 -0.0704 0.0789 + 0.2488 0.3474 0.5287 0.6209 0.6767 0.6788 0.9160 1.0074 + 1.1106 1.3075 1.4354 1.5474 + + k = 0.1250 0.1528 0.0000 ( 48229 PWs) bands (ev): + + -19.4009 -9.6995 -9.5356 -9.2052 -9.0422 -8.3983 -8.2457 -7.9171 + -7.7836 -6.7616 -6.7541 -6.2493 -6.1178 -6.0641 -5.9321 -5.8798 + -5.6260 -5.5059 -5.4477 -5.2976 -4.9952 -4.8676 -4.8504 -4.6845 + -4.5895 -4.5523 -4.2748 -3.9647 -3.7814 -3.5577 -3.4258 -3.3955 + -3.2371 -3.0535 -2.9295 -2.7955 -2.6885 -2.6067 -2.5260 -2.3256 + -2.2406 -1.8781 -1.8009 -1.4636 -1.3877 -1.3120 -1.1278 -1.0487 + -0.9384 -0.8794 -0.6641 -0.6120 -0.3825 -0.3137 -0.0519 0.1560 + 0.3293 0.6123 0.6683 0.7110 0.7377 0.7683 0.9510 0.9943 + 1.1164 1.2304 1.3441 1.4695 + + k = 0.1528 0.1528 0.0000 ( 48245 PWs) bands (ev): + + -19.4009 -9.5629 -9.4174 -9.3775 -9.2322 -8.2785 -8.1828 -8.0348 + -7.9366 -6.7433 -6.7413 -6.0432 -5.9343 -5.8429 -5.7925 -5.6912 + -5.6601 -5.5954 -5.5023 -5.2448 -5.2345 -5.1306 -5.0600 -4.6914 + -4.4659 -4.3791 -4.2576 -3.9945 -3.8867 -3.8036 -3.7616 -3.2990 + -3.2138 -3.1031 -3.1016 -2.8221 -2.3910 -2.3770 -2.3074 -2.2322 + -2.1456 -1.9183 -1.8314 -1.7336 -1.6020 -1.2271 -1.1028 -0.9780 + -0.9610 -0.8159 -0.7837 -0.7431 -0.6762 -0.5416 0.3042 0.3789 + 0.4937 0.5079 0.6173 0.7176 0.8144 0.8166 0.8960 1.1361 + 1.1572 1.3358 1.4455 1.4605 + + the Fermi energy is 0.1307 ev + +! total energy = -1463.18897934 Ry + total all-electron energy = -17633.176009 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = 0.00118330 Ry + internal energy E=F+TS = -1463.19016264 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1679.53970921 Ry + hartree contribution = 868.61707490 Ry + xc contribution = -98.59825170 Ry + ewald contribution = 704.23921501 Ry + one-center paw contrib. = -1257.90849165 Ry + + convergence has been achieved in 3 iterations + + negative rho (up, down): 5.157E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00106679 0.00106679 -0.00424430 + atom 2 type 1 force = 0.00022037 0.00000000 -0.00511524 + atom 3 type 1 force = -0.00106679 -0.00106679 -0.00424430 + atom 4 type 1 force = 0.00106679 0.00106679 -0.00424430 + atom 5 type 1 force = -0.00022037 0.00000000 -0.00511524 + atom 6 type 1 force = 0.00106679 -0.00106679 -0.00424430 + atom 7 type 1 force = 0.00000000 -0.00022037 -0.00511524 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00642070 + atom 9 type 1 force = 0.00000000 0.00022037 -0.00511524 + atom 10 type 1 force = 0.00000000 0.00220036 0.00669142 + atom 11 type 1 force = 0.00000000 -0.00220036 0.00669142 + atom 12 type 1 force = 0.00000000 0.00000000 0.00642511 + atom 13 type 1 force = -0.00251830 -0.00251830 0.00201471 + atom 14 type 1 force = -0.00251830 0.00251830 0.00201471 + atom 15 type 1 force = 0.00220036 0.00000000 0.00669142 + atom 16 type 1 force = 0.00251830 -0.00251830 0.00201471 + atom 17 type 1 force = 0.00251830 0.00251830 0.00201471 + atom 18 type 1 force = -0.00220036 0.00000000 0.00669142 + atom 19 type 1 force = 0.00012313 -0.00012313 -0.00012456 + atom 20 type 1 force = -0.00000110 0.00000000 0.00002106 + atom 21 type 1 force = 0.00012313 0.00012313 -0.00012456 + atom 22 type 1 force = -0.00012313 -0.00012313 -0.00012456 + atom 23 type 1 force = 0.00000110 0.00000000 0.00002106 + atom 24 type 1 force = -0.00012313 0.00012313 -0.00012456 + atom 25 type 1 force = 0.00000000 0.00000110 0.00002106 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00005856 + atom 27 type 1 force = 0.00000000 -0.00000110 0.00002106 + atom 28 type 1 force = 0.00000000 0.00016668 0.00055243 + atom 29 type 1 force = 0.00000000 -0.00016668 0.00055243 + atom 30 type 1 force = 0.00000000 0.00000000 0.00020117 + atom 31 type 1 force = -0.00000970 -0.00000970 0.00027045 + atom 32 type 1 force = -0.00000970 0.00000970 0.00027045 + atom 33 type 1 force = 0.00016668 0.00000000 0.00055243 + atom 34 type 1 force = 0.00000970 -0.00000970 0.00027045 + atom 35 type 1 force = 0.00000970 0.00000970 0.00027045 + atom 36 type 1 force = -0.00016668 0.00000000 0.00055243 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00041090 + + Total force = 0.001422 Total SCF correction = 0.000155 + SCF correction compared to forces is large: reduce conv_thr to get better values + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 5.5E-04 Ry/Bohr + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.1889793423 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000994593 -0.0000994593 1.4254817586 +Al -0.0068893666 0.9999999969 1.4529023311 +Al 0.0000994593 2.0000994532 1.4254781629 +Al 0.9999005376 -0.0000994593 1.4254781629 +Al 1.0068893636 0.9999999969 1.4529013724 +Al 0.9999005376 2.0000994532 1.4254772042 +Al 1.9999999938 0.0068893666 1.4529023311 +Al 1.9999999938 0.9999999969 1.3851891229 +Al 1.9999999938 1.9931106272 1.4529013724 +Al 0.4999999984 0.4983177433 2.1662201593 +Al 0.4999999984 1.5016822506 2.1662189713 +Al 0.4999999984 2.4999999922 2.1512226071 +Al 1.5145993730 0.5145993761 2.1644756918 +Al 1.5145993730 1.4854006178 2.1644779493 +Al 1.4983177402 2.4999999922 2.1662189713 +Al 2.4854006147 0.5145993761 2.1644768798 +Al 2.4854006147 1.4854006178 2.1644756918 +Al 2.5016822475 2.4999999922 2.1662201593 +O 1.9999999985 0.9999999993 2.4126302520 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 19.28s CPU 20.81s WALL ( 1 calls) + electrons : 265.25s CPU 272.39s WALL ( 1 calls) + forces : 9.66s CPU 10.09s WALL ( 1 calls) + + Called by init_run: + wfcinit : 16.12s CPU 17.07s WALL ( 1 calls) + potinit : 1.49s CPU 1.79s WALL ( 1 calls) + hinit0 : 0.57s CPU 0.64s WALL ( 1 calls) + + Called by electrons: + c_bands : 234.72s CPU 239.69s WALL ( 4 calls) + sum_band : 20.70s CPU 21.75s WALL ( 4 calls) + v_of_rho : 3.80s CPU 4.37s WALL ( 4 calls) + newd : 1.97s CPU 2.52s WALL ( 4 calls) + PAW_pot : 1.67s CPU 1.67s WALL ( 4 calls) + mix_rho : 3.69s CPU 3.90s WALL ( 4 calls) + + Called by c_bands: + init_us_2 : 5.30s CPU 5.56s WALL ( 30 calls) + cegterg : 204.55s CPU 209.24s WALL ( 13 calls) + + Called by *egterg: + cdiaghg : 1.12s CPU 1.12s WALL ( 194 calls) + h_psi : 159.83s CPU 164.37s WALL ( 201 calls) + s_psi : 27.76s CPU 27.87s WALL ( 201 calls) + g_psi : 0.51s CPU 0.51s WALL ( 185 calls) + + Called by h_psi: + h_psi:calbec : 25.54s CPU 25.94s WALL ( 201 calls) + vloc_psi : 105.88s CPU 109.54s WALL ( 201 calls) + add_vuspsi : 27.73s CPU 27.84s WALL ( 201 calls) + + General routines + calbec : 32.22s CPU 32.65s WALL ( 225 calls) + fft : 2.85s CPU 3.20s WALL ( 62 calls) + ffts : 1.76s CPU 1.88s WALL ( 254 calls) + fftw : 79.19s CPU 82.56s WALL ( 11844 calls) + interpolate : 0.27s CPU 0.31s WALL ( 4 calls) + + Parallel routines + + PWSCF : 4m54.67s CPU 5m 5.89s WALL + + + This run was terminated on: 23: 9:56 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_221110 b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_221110 new file mode 100644 index 0000000..850e1b4 --- /dev/null +++ b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_221110 @@ -0,0 +1,3762 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 23:16: 3 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 6 processors + + MPI processes distributed on 1 nodes + 21794 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 6 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1110 556 145 182022 64391 8583 + Max 1111 557 151 182027 64393 8585 + Sum 6665 3341 877 1092149 386353 51501 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000995 -0.0000995 1.4254818 ) + 20 Al tau( 20) = ( -0.0068894 1.0000000 1.4529023 ) + 21 Al tau( 21) = ( 0.0000995 2.0000995 1.4254782 ) + 22 Al tau( 22) = ( 0.9999005 -0.0000995 1.4254782 ) + 23 Al tau( 23) = ( 1.0068894 1.0000000 1.4529014 ) + 24 Al tau( 24) = ( 0.9999005 2.0000995 1.4254772 ) + 25 Al tau( 25) = ( 2.0000000 0.0068894 1.4529023 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.3851891 ) + 27 Al tau( 27) = ( 2.0000000 1.9931106 1.4529014 ) + 28 Al tau( 28) = ( 0.5000000 0.4983177 2.1662202 ) + 29 Al tau( 29) = ( 0.5000000 1.5016823 2.1662190 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1512226 ) + 31 Al tau( 31) = ( 1.5145994 0.5145994 2.1644757 ) + 32 Al tau( 32) = ( 1.5145994 1.4854006 2.1644779 ) + 33 Al tau( 33) = ( 1.4983177 2.5000000 2.1662190 ) + 34 Al tau( 34) = ( 2.4854006 0.5145994 2.1644769 ) + 35 Al tau( 35) = ( 2.4854006 1.4854006 2.1644757 ) + 36 Al tau( 36) = ( 2.5016822 2.5000000 2.1662202 ) + 37 O tau( 37) = ( 2.0000000 1.0000000 2.4126303 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 2.0000000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 1011.25 MB + + Estimated total dynamical RAM > 5.93 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.157E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 4.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 20.0 + + negative rho (up, down): 5.153E-04 0.000E+00 + + total cpu time spent up to now is 19.3 secs + + total energy = -1463.12156153 Ry + estimated scf accuracy < 0.01745005 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.53E-05, avg # of iterations = 1.0 + + negative rho (up, down): 4.943E-04 0.000E+00 + + total cpu time spent up to now is 26.4 secs + + total energy = -1463.11996233 Ry + estimated scf accuracy < 0.00611569 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.36E-06, avg # of iterations = 4.0 + + negative rho (up, down): 5.056E-04 0.000E+00 + + total cpu time spent up to now is 34.0 secs + + total energy = -1463.12118170 Ry + estimated scf accuracy < 0.00019708 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.73E-07, avg # of iterations = 11.0 + + negative rho (up, down): 5.137E-04 0.000E+00 + + total cpu time spent up to now is 43.0 secs + + total energy = -1463.12127816 Ry + estimated scf accuracy < 0.00021865 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.73E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.294E-04 0.000E+00 + + total cpu time spent up to now is 50.0 secs + + total energy = -1463.12126584 Ry + estimated scf accuracy < 0.00007223 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.34E-08, avg # of iterations = 5.0 + + negative rho (up, down): 5.321E-04 0.000E+00 + + total cpu time spent up to now is 57.7 secs + + total energy = -1463.12128051 Ry + estimated scf accuracy < 0.00001559 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.37E-08, avg # of iterations = 4.0 + + negative rho (up, down): 5.290E-04 0.000E+00 + + total cpu time spent up to now is 64.9 secs + + total energy = -1463.12127841 Ry + estimated scf accuracy < 0.00001237 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.08E-08, avg # of iterations = 5.0 + + negative rho (up, down): 5.230E-04 0.000E+00 + + total cpu time spent up to now is 72.0 secs + + total energy = -1463.12128039 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 3.98E-10, avg # of iterations = 20.0 + + negative rho (up, down): 5.218E-04 0.000E+00 + + total cpu time spent up to now is 82.0 secs + + total energy = -1463.12128385 Ry + estimated scf accuracy < 0.00000300 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-10, avg # of iterations = 9.0 + + negative rho (up, down): 5.169E-04 0.000E+00 + + total cpu time spent up to now is 89.5 secs + + total energy = -1463.12128374 Ry + estimated scf accuracy < 0.00000105 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-10, avg # of iterations = 4.0 + + negative rho (up, down): 5.188E-04 0.000E+00 + + total cpu time spent up to now is 96.5 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.5154 -10.1254 -9.1559 -9.1240 -8.8421 -8.1681 -8.0007 -7.8711 + -7.3577 -7.1777 -7.0453 -6.7883 -6.6700 -6.4684 -6.1629 -6.0960 + -5.8682 -5.7789 -5.5142 -5.4526 -5.0544 -4.6905 -4.6334 -4.3613 + -4.2088 -4.2019 -3.9614 -3.8772 -3.6971 -3.4049 -3.2699 -3.2574 + -3.0173 -2.9338 -2.9245 -2.9027 -2.8085 -2.5051 -2.3161 -2.0628 + -2.0160 -1.9210 -1.6339 -1.5504 -1.0945 -1.0619 -0.8030 -0.7880 + -0.7774 -0.6512 -0.6259 -0.5497 -0.4432 -0.4364 -0.3196 -0.1394 + -0.0655 0.0337 0.2058 0.2385 0.5391 0.7274 0.7951 0.9808 + 1.0043 1.0991 1.1797 1.3839 + + the Fermi energy is 0.0262 ev + +! total energy = -1463.12128390 Ry + total all-electron energy = -17633.108313 Ry + estimated scf accuracy < 0.00000004 Ry + smearing contrib. (-TS) = 0.01033414 Ry + internal energy E=F+TS = -1463.13161804 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1679.43165746 Ry + hartree contribution = 868.56753947 Ry + xc contribution = -98.59543453 Ry + ewald contribution = 704.23921501 Ry + one-center paw contrib. = -1257.91128054 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 5.188E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00183355 -0.00183355 -0.00902803 + atom 2 type 1 force = 0.00071681 0.00000000 -0.00815329 + atom 3 type 1 force = 0.00183355 0.00183355 -0.00902803 + atom 4 type 1 force = -0.00183355 -0.00183355 -0.00902803 + atom 5 type 1 force = -0.00071681 0.00000000 -0.00815329 + atom 6 type 1 force = -0.00183355 0.00183355 -0.00902803 + atom 7 type 1 force = 0.00000000 -0.00071681 -0.00815329 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00774864 + atom 9 type 1 force = 0.00000000 0.00071681 -0.00815329 + atom 10 type 1 force = 0.00000000 0.00052962 0.01762607 + atom 11 type 1 force = 0.00000000 -0.00052962 0.01762607 + atom 12 type 1 force = 0.00000000 0.00000000 0.01891192 + atom 13 type 1 force = -0.00280769 -0.00280769 0.01379040 + atom 14 type 1 force = -0.00280769 0.00280769 0.01379040 + atom 15 type 1 force = 0.00052962 0.00000000 0.01762607 + atom 16 type 1 force = 0.00280769 -0.00280769 0.01379040 + atom 17 type 1 force = 0.00280769 0.00280769 0.01379040 + atom 18 type 1 force = -0.00052962 0.00000000 0.01762607 + atom 19 type 1 force = 0.00181079 -0.00181079 -0.01374136 + atom 20 type 1 force = -0.00162406 0.00000000 -0.01095954 + atom 21 type 1 force = 0.00181079 0.00181079 -0.01374136 + atom 22 type 1 force = -0.00181079 -0.00181079 -0.01374136 + atom 23 type 1 force = 0.00162406 0.00000000 -0.01095954 + atom 24 type 1 force = -0.00181079 0.00181079 -0.01374136 + atom 25 type 1 force = 0.00000000 0.00162406 -0.01095954 + atom 26 type 1 force = 0.00000000 0.00000000 -0.01508859 + atom 27 type 1 force = 0.00000000 -0.00162406 -0.01095954 + atom 28 type 1 force = 0.00000000 -0.00041153 0.00710709 + atom 29 type 1 force = -0.00000000 0.00041153 0.00710709 + atom 30 type 1 force = 0.00000000 0.00000000 0.00590935 + atom 31 type 1 force = -0.00256232 -0.00256232 0.00391892 + atom 32 type 1 force = -0.00256232 0.00256232 0.00391892 + atom 33 type 1 force = -0.00041153 -0.00000000 0.00710709 + atom 34 type 1 force = 0.00256232 -0.00256232 0.00391892 + atom 35 type 1 force = 0.00256232 0.00256232 0.00391892 + atom 36 type 1 force = 0.00041153 0.00000000 0.00710709 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00422503 + + Total force = 0.043239 Total SCF correction = 0.000230 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.5E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1463.1212839015 Ry + + new trust radius = 0.0150885895 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0004351385 -0.0004351385 1.4229344257 +Al -0.0071904294 0.9999999969 1.4508706837 +Al 0.0004351385 2.0004351324 1.4229308300 +Al 0.9995648584 -0.0004351385 1.4229308300 +Al 1.0071904264 0.9999999969 1.4508697250 +Al 0.9995648584 2.0004351324 1.4229298713 +Al 1.9999999938 0.0071904294 1.4508706837 +Al 1.9999999938 0.9999999969 1.3823920453 +Al 1.9999999938 1.9928095644 1.4508697250 +Al 0.4999999984 0.4982414554 2.1675376500 +Al 0.4999999984 1.5017585385 2.1675364620 +Al 0.4999999984 2.4999999922 2.1523180639 +Al 1.5141243774 0.5141243805 2.1652021695 +Al 1.5141243774 1.4858756134 2.1652044270 +Al 1.4982414523 2.4999999922 2.1675364620 +Al 2.4858756103 0.5141243805 2.1652033575 +Al 2.4858756103 1.4858756134 2.1652021695 +Al 2.5017585354 2.4999999922 2.1675376500 +O 1.9999999985 0.9999999993 2.4118470277 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.177E-04 0.000E+00 + + total cpu time spent up to now is 104.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + negative rho (up, down): 4.868E-04 0.000E+00 + + total cpu time spent up to now is 112.1 secs + + total energy = -1463.12303633 Ry + estimated scf accuracy < 0.00037681 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.31E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.512E-04 0.000E+00 + + total cpu time spent up to now is 119.2 secs + + total energy = -1463.12303227 Ry + estimated scf accuracy < 0.00013798 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-07, avg # of iterations = 7.0 + + negative rho (up, down): 4.630E-04 0.000E+00 + + total cpu time spent up to now is 126.6 secs + + total energy = -1463.12304680 Ry + estimated scf accuracy < 0.00000714 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.26E-09, avg # of iterations = 10.0 + + negative rho (up, down): 4.844E-04 0.000E+00 + + total cpu time spent up to now is 135.3 secs + + total energy = -1463.12304944 Ry + estimated scf accuracy < 0.00000507 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.886E-04 0.000E+00 + + total cpu time spent up to now is 142.3 secs + + total energy = -1463.12304928 Ry + estimated scf accuracy < 0.00000360 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.16E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.035E-04 0.000E+00 + + total cpu time spent up to now is 149.2 secs + + total energy = -1463.12304969 Ry + estimated scf accuracy < 0.00000087 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.65E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.080E-04 0.000E+00 + + total cpu time spent up to now is 156.1 secs + + total energy = -1463.12304970 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.162E-04 0.000E+00 + + total cpu time spent up to now is 163.1 secs + + total energy = -1463.12304968 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.14E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.185E-04 0.000E+00 + + total cpu time spent up to now is 169.1 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.5105 -10.1256 -9.1571 -9.1222 -8.8283 -8.1671 -7.9891 -7.8579 + -7.3536 -7.1738 -7.0413 -6.7856 -6.6694 -6.4633 -6.1621 -6.0969 + -5.8594 -5.7731 -5.5111 -5.4500 -5.0429 -4.6786 -4.6337 -4.3568 + -4.2098 -4.2026 -3.9625 -3.8766 -3.6996 -3.4031 -3.2713 -3.2560 + -3.0076 -2.9348 -2.9196 -2.8969 -2.8020 -2.5014 -2.3100 -2.0493 + -2.0117 -1.9214 -1.6290 -1.5511 -1.0958 -1.0652 -0.8037 -0.7896 + -0.7690 -0.6511 -0.6217 -0.5493 -0.4435 -0.4367 -0.3197 -0.1390 + -0.0668 0.0306 0.2056 0.2378 0.5459 0.7410 0.8053 0.9912 + 1.0106 1.1042 1.1815 1.3838 + + the Fermi energy is 0.0266 ev + +! total energy = -1463.12304966 Ry + total all-electron energy = -17633.110079 Ry + estimated scf accuracy < 0.00000005 Ry + smearing contrib. (-TS) = 0.01067248 Ry + internal energy E=F+TS = -1463.13372214 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1679.26844964 Ry + hartree contribution = 868.49017774 Ry + xc contribution = -98.59002106 Ry + ewald contribution = 704.14532442 Ry + one-center paw contrib. = -1257.91075360 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.185E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00184624 -0.00184624 -0.00886174 + atom 2 type 1 force = 0.00075154 0.00000000 -0.00796825 + atom 3 type 1 force = 0.00184624 0.00184624 -0.00886174 + atom 4 type 1 force = -0.00184624 -0.00184624 -0.00886174 + atom 5 type 1 force = -0.00075154 0.00000000 -0.00796825 + atom 6 type 1 force = -0.00184624 0.00184624 -0.00886174 + atom 7 type 1 force = 0.00000000 -0.00075154 -0.00796825 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00757686 + atom 9 type 1 force = 0.00000000 0.00075154 -0.00796825 + atom 10 type 1 force = 0.00000000 0.00065737 0.01698157 + atom 11 type 1 force = -0.00000000 -0.00065737 0.01698157 + atom 12 type 1 force = 0.00000000 0.00000000 0.01792551 + atom 13 type 1 force = -0.00293155 -0.00293155 0.01300700 + atom 14 type 1 force = -0.00293155 0.00293155 0.01300700 + atom 15 type 1 force = 0.00065737 -0.00000000 0.01698157 + atom 16 type 1 force = 0.00293155 -0.00293155 0.01300700 + atom 17 type 1 force = 0.00293155 0.00293155 0.01300700 + atom 18 type 1 force = -0.00065737 0.00000000 0.01698157 + atom 19 type 1 force = 0.00169692 -0.00169692 -0.01234282 + atom 20 type 1 force = -0.00133512 0.00000000 -0.00984242 + atom 21 type 1 force = 0.00169692 0.00169692 -0.01234282 + atom 22 type 1 force = -0.00169692 -0.00169692 -0.01234282 + atom 23 type 1 force = 0.00133512 0.00000000 -0.00984242 + atom 24 type 1 force = -0.00169692 0.00169692 -0.01234282 + atom 25 type 1 force = 0.00000000 0.00133512 -0.00984242 + atom 26 type 1 force = 0.00000000 0.00000000 -0.01313654 + atom 27 type 1 force = 0.00000000 -0.00133512 -0.00984242 + atom 28 type 1 force = 0.00000000 -0.00037485 0.00622110 + atom 29 type 1 force = 0.00000000 0.00037485 0.00622110 + atom 30 type 1 force = 0.00000000 0.00000000 0.00502219 + atom 31 type 1 force = -0.00231066 -0.00231066 0.00326781 + atom 32 type 1 force = -0.00231066 0.00231066 0.00326781 + atom 33 type 1 force = -0.00037485 0.00000000 0.00622110 + atom 34 type 1 force = 0.00231066 -0.00231066 0.00326781 + atom 35 type 1 force = 0.00231066 0.00231066 0.00326781 + atom 36 type 1 force = 0.00037485 0.00000000 0.00622110 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00408329 + + Total force = 0.038501 Total SCF correction = 0.000213 + Energy error = 1.8E-03 Ry + Gradient error = 1.3E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1463.1212839015 Ry + energy new = -1463.1230496601 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.899 + new trust radius = 0.0165974485 bohr + new conv_thr = 0.0000000131 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0008325173 -0.0008325173 1.4200437547 +Al -0.0075031793 0.9999999969 1.4485656009 +Al 0.0008325173 2.0008325112 1.4200401590 +Al 0.9991674796 -0.0008325173 1.4200401590 +Al 1.0075031763 0.9999999969 1.4485646422 +Al 0.9991674796 2.0008325112 1.4200392003 +Al 1.9999999938 0.0075031793 1.4485656009 +Al 1.9999999938 0.9999999969 1.3793152599 +Al 1.9999999938 1.9924968145 1.4485646422 +Al 0.4999999984 0.4981536697 2.1689947118 +Al 0.4999999984 1.5018463242 2.1689935238 +Al 0.4999999984 2.4999999922 2.1534944098 +Al 1.5135832290 0.5135832321 2.1659676232 +Al 1.5135832290 1.4864167618 2.1659698807 +Al 1.4981536666 2.4999999922 2.1689935238 +Al 2.4864167587 0.5135832321 2.1659688112 +Al 2.4864167587 1.4864167618 2.1659676232 +Al 2.5018463211 2.4999999922 2.1689947118 +O 1.9999999985 0.9999999993 2.4108908842 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.174E-04 0.000E+00 + + total cpu time spent up to now is 176.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 4.771E-04 0.000E+00 + + total cpu time spent up to now is 185.4 secs + + total energy = -1463.12478246 Ry + estimated scf accuracy < 0.00062960 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.52E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.177E-04 0.000E+00 + + total cpu time spent up to now is 192.4 secs + + total energy = -1463.12476474 Ry + estimated scf accuracy < 0.00023700 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.305E-04 0.000E+00 + + total cpu time spent up to now is 199.5 secs + + total energy = -1463.12478544 Ry + estimated scf accuracy < 0.00001280 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-08, avg # of iterations = 11.0 + + negative rho (up, down): 4.391E-04 0.000E+00 + + total cpu time spent up to now is 207.8 secs + + total energy = -1463.12479013 Ry + estimated scf accuracy < 0.00000559 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.91E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.572E-04 0.000E+00 + + total cpu time spent up to now is 214.8 secs + + total energy = -1463.12478936 Ry + estimated scf accuracy < 0.00000436 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.810E-04 0.000E+00 + + total cpu time spent up to now is 222.3 secs + + total energy = -1463.12478984 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.11E-10, avg # of iterations = 6.0 + + negative rho (up, down): 4.892E-04 0.000E+00 + + total cpu time spent up to now is 231.0 secs + + total energy = -1463.12479001 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.091E-04 0.000E+00 + + total cpu time spent up to now is 237.8 secs + + total energy = -1463.12478999 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.47E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.109E-04 0.000E+00 + + total cpu time spent up to now is 245.3 secs + + total energy = -1463.12479001 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.183E-04 0.000E+00 + + total cpu time spent up to now is 251.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.5052 -10.1267 -9.1594 -9.1210 -8.8132 -8.1670 -7.9764 -7.8436 + -7.3500 -7.1705 -7.0375 -6.7830 -6.6691 -6.4576 -6.1621 -6.0989 + -5.8499 -5.7672 -5.5079 -5.4473 -5.0305 -4.6656 -4.6342 -4.3526 + -4.2118 -4.2043 -3.9641 -3.8763 -3.7029 -3.4016 -3.2737 -3.2553 + -2.9976 -2.9361 -2.9155 -2.8909 -2.7941 -2.4974 -2.3034 -2.0347 + -2.0075 -1.9226 -1.6238 -1.5521 -1.0975 -1.0692 -0.8049 -0.7918 + -0.7606 -0.6514 -0.6166 -0.5495 -0.4448 -0.4377 -0.3205 -0.1393 + -0.0686 0.0266 0.2050 0.2369 0.5531 0.7558 0.8162 1.0023 + 1.0162 1.1107 1.1834 1.3830 + + the Fermi energy is 0.0266 ev + +! total energy = -1463.12479000 Ry + total all-electron energy = -17633.111819 Ry + estimated scf accuracy < 8.9E-09 Ry + smearing contrib. (-TS) = 0.01104626 Ry + internal energy E=F+TS = -1463.13583626 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1679.13732053 Ry + hartree contribution = 868.43534115 Ry + xc contribution = -98.58478999 Ry + ewald contribution = 704.06130011 Ry + one-center paw contrib. = -1257.91036700 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.183E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00185805 -0.00185805 -0.00866421 + atom 2 type 1 force = 0.00078912 0.00000000 -0.00775144 + atom 3 type 1 force = 0.00185805 0.00185805 -0.00866421 + atom 4 type 1 force = -0.00185805 -0.00185805 -0.00866421 + atom 5 type 1 force = -0.00078912 -0.00000000 -0.00775144 + atom 6 type 1 force = -0.00185805 0.00185805 -0.00866421 + atom 7 type 1 force = -0.00000000 -0.00078912 -0.00775144 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00737573 + atom 9 type 1 force = 0.00000000 0.00078912 -0.00775144 + atom 10 type 1 force = 0.00000000 0.00080744 0.01622448 + atom 11 type 1 force = 0.00000000 -0.00080744 0.01622448 + atom 12 type 1 force = 0.00000000 0.00000000 0.01676036 + atom 13 type 1 force = -0.00307453 -0.00307453 0.01209502 + atom 14 type 1 force = -0.00307453 0.00307453 0.01209502 + atom 15 type 1 force = 0.00080744 0.00000000 0.01622448 + atom 16 type 1 force = 0.00307453 -0.00307453 0.01209502 + atom 17 type 1 force = 0.00307453 0.00307453 0.01209502 + atom 18 type 1 force = -0.00080744 0.00000000 0.01622448 + atom 19 type 1 force = 0.00155320 -0.00155320 -0.01073782 + atom 20 type 1 force = -0.00102419 -0.00000000 -0.00856752 + atom 21 type 1 force = 0.00155320 0.00155320 -0.01073782 + atom 22 type 1 force = -0.00155320 -0.00155320 -0.01073782 + atom 23 type 1 force = 0.00102419 0.00000000 -0.00856752 + atom 24 type 1 force = -0.00155320 0.00155320 -0.01073782 + atom 25 type 1 force = -0.00000000 0.00102419 -0.00856752 + atom 26 type 1 force = 0.00000000 0.00000000 -0.01096438 + atom 27 type 1 force = 0.00000000 -0.00102419 -0.00856752 + atom 28 type 1 force = 0.00000000 -0.00033669 0.00522110 + atom 29 type 1 force = 0.00000000 0.00033669 0.00522110 + atom 30 type 1 force = 0.00000000 0.00000000 0.00402323 + atom 31 type 1 force = -0.00202131 -0.00202131 0.00254013 + atom 32 type 1 force = -0.00202131 0.00202131 0.00254013 + atom 33 type 1 force = -0.00033669 0.00000000 0.00522110 + atom 34 type 1 force = 0.00202131 -0.00202131 0.00254013 + atom 35 type 1 force = 0.00202131 0.00202131 0.00254013 + atom 36 type 1 force = 0.00033669 0.00000000 0.00522110 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00388247 + + Total force = 0.033133 Total SCF correction = 0.000124 + Energy error = 1.7E-03 Ry + Gradient error = 1.1E-02 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1463.1230496601 Ry + energy new = -1463.1247900026 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0248961728 bohr + new conv_thr = 0.0000000110 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999939 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999939 0.0000000000 0 0 0 +Al 1.9999999939 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999939 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999939 1.9999999939 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999923 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999923 0.7071067668 0 0 0 +Al 2.4999999923 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999923 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999923 2.4999999923 0.7071067668 0 0 0 +Al 0.0016085921 -0.0016085921 1.4155609783 +Al -0.0077029112 0.9999999969 1.4449806233 +Al 0.0016085921 2.0016085860 1.4155573826 +Al 0.9983914049 -0.0016085921 1.4155573826 +Al 1.0077029082 0.9999999969 1.4449796646 +Al 0.9983914049 2.0016085860 1.4155564239 +Al 1.9999999939 0.0077029112 1.4449806233 +Al 1.9999999939 0.9999999969 1.3755077483 +Al 1.9999999939 1.9922970827 1.4449796646 +Al 0.4999999984 0.4979955191 2.1708573332 +Al 0.4999999984 1.5020044748 2.1708561452 +Al 0.4999999984 2.4999999923 2.1545998835 +Al 1.5127209226 0.5127209257 2.1665255623 +Al 1.5127209226 1.4872790683 2.1665278198 +Al 1.4979955161 2.4999999923 2.1708561452 +Al 2.4872790652 0.5127209257 2.1665267503 +Al 2.4872790652 1.4872790683 2.1665255623 +Al 2.5020044718 2.4999999923 2.1708573332 +O 1.9999999986 0.9999999993 2.4087221611 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.169E-04 0.000E+00 + + total cpu time spent up to now is 259.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 4.721E-04 0.000E+00 + + total cpu time spent up to now is 268.2 secs + + total energy = -1463.12689772 Ry + estimated scf accuracy < 0.00107100 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.39E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.100E-04 0.000E+00 + + total cpu time spent up to now is 275.0 secs + + total energy = -1463.12684913 Ry + estimated scf accuracy < 0.00038903 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.41E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.197E-04 0.000E+00 + + total cpu time spent up to now is 281.9 secs + + total energy = -1463.12688858 Ry + estimated scf accuracy < 0.00002105 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.85E-08, avg # of iterations = 8.0 + + negative rho (up, down): 4.275E-04 0.000E+00 + + total cpu time spent up to now is 290.0 secs + + total energy = -1463.12689530 Ry + estimated scf accuracy < 0.00000394 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.45E-09, avg # of iterations = 7.0 + + negative rho (up, down): 4.507E-04 0.000E+00 + + total cpu time spent up to now is 297.4 secs + + total energy = -1463.12689475 Ry + estimated scf accuracy < 0.00000274 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.754E-04 0.000E+00 + + total cpu time spent up to now is 305.0 secs + + total energy = -1463.12689529 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.25E-10, avg # of iterations = 10.0 + + negative rho (up, down): 4.836E-04 0.000E+00 + + total cpu time spent up to now is 313.2 secs + + total energy = -1463.12689536 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.80E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.938E-04 0.000E+00 + + total cpu time spent up to now is 320.4 secs + + total energy = -1463.12689536 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.176E-04 0.000E+00 + + total cpu time spent up to now is 327.2 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4982 -10.1295 -9.1639 -9.1206 -8.7917 -8.1682 -7.9584 -7.8235 + -7.3464 -7.1672 -7.0326 -6.7800 -6.6686 -6.4494 -6.1632 -6.1028 + -5.8360 -5.7590 -5.5027 -5.4433 -5.0135 -4.6469 -4.6345 -4.3475 + -4.2158 -4.2075 -3.9664 -3.8751 -3.7078 -3.3997 -3.2784 -3.2557 + -2.9843 -2.9370 -2.9110 -2.8819 -2.7811 -2.4910 -2.2935 -2.0141 + -2.0012 -1.9253 -1.6158 -1.5527 -1.1000 -1.0744 -0.8058 -0.7945 + -0.7498 -0.6513 -0.6076 -0.5506 -0.4480 -0.4396 -0.3215 -0.1410 + -0.0701 0.0207 0.2047 0.2365 0.5638 0.7769 0.8320 1.0183 + 1.0222 1.1216 1.1865 1.3811 + + the Fermi energy is 0.0265 ev + +! total energy = -1463.12689536 Ry + total all-electron energy = -17633.113925 Ry + estimated scf accuracy < 5.1E-09 Ry + smearing contrib. (-TS) = 0.01164182 Ry + internal energy E=F+TS = -1463.13853718 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1679.38500700 Ry + hartree contribution = 868.57262583 Ry + xc contribution = -98.58014417 Ry + ewald contribution = 704.16430941 Ry + one-center paw contrib. = -1257.91032125 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.176E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00188742 -0.00188742 -0.00838634 + atom 2 type 1 force = 0.00086068 0.00000000 -0.00745589 + atom 3 type 1 force = 0.00188742 0.00188742 -0.00838634 + atom 4 type 1 force = -0.00188742 -0.00188742 -0.00838634 + atom 5 type 1 force = -0.00086068 0.00000000 -0.00745589 + atom 6 type 1 force = -0.00188742 0.00188742 -0.00838634 + atom 7 type 1 force = 0.00000000 -0.00086068 -0.00745589 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00709862 + atom 9 type 1 force = 0.00000000 0.00086068 -0.00745589 + atom 10 type 1 force = 0.00000000 0.00103362 0.01507703 + atom 11 type 1 force = 0.00000000 -0.00103362 0.01507703 + atom 12 type 1 force = 0.00000000 0.00000000 0.01491042 + atom 13 type 1 force = -0.00325506 -0.00325506 0.01084360 + atom 14 type 1 force = -0.00325506 0.00325506 0.01084360 + atom 15 type 1 force = 0.00103362 0.00000000 0.01507703 + atom 16 type 1 force = 0.00325506 -0.00325506 0.01084360 + atom 17 type 1 force = 0.00325506 0.00325506 0.01084360 + atom 18 type 1 force = -0.00103362 0.00000000 0.01507703 + atom 19 type 1 force = 0.00120918 -0.00120918 -0.00839391 + atom 20 type 1 force = -0.00069817 0.00000000 -0.00675771 + atom 21 type 1 force = 0.00120918 0.00120918 -0.00839391 + atom 22 type 1 force = -0.00120918 -0.00120918 -0.00839391 + atom 23 type 1 force = 0.00069817 0.00000000 -0.00675771 + atom 24 type 1 force = -0.00120918 0.00120918 -0.00839391 + atom 25 type 1 force = 0.00000000 0.00069817 -0.00675771 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00836531 + atom 27 type 1 force = 0.00000000 -0.00069817 -0.00675771 + atom 28 type 1 force = 0.00000000 -0.00029733 0.00383262 + atom 29 type 1 force = 0.00000000 0.00029733 0.00383262 + atom 30 type 1 force = 0.00000000 0.00000000 0.00273707 + atom 31 type 1 force = -0.00163716 -0.00163716 0.00156222 + atom 32 type 1 force = -0.00163716 0.00163716 0.00156222 + atom 33 type 1 force = -0.00029733 0.00000000 0.00383262 + atom 34 type 1 force = 0.00163716 -0.00163716 0.00156222 + atom 35 type 1 force = 0.00163716 0.00163716 0.00156222 + atom 36 type 1 force = 0.00029733 0.00000000 0.00383262 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00347003 + + Total force = 0.025651 Total SCF correction = 0.000097 + Energy error = 2.1E-03 Ry + Gradient error = 8.4E-03 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1463.1247900026 Ry + energy new = -1463.1268953587 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0373442591 bohr + new conv_thr = 0.0000000084 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999940 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999940 0.0000000000 0 0 0 +Al 1.9999999940 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999940 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999940 1.9999999940 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067669 0 0 0 +Al 0.4999999984 1.4999999956 0.7071067669 0 0 0 +Al 0.4999999984 2.4999999924 0.7071067669 0 0 0 +Al 1.4999999956 0.4999999984 0.7071067669 0 0 0 +Al 1.4999999956 1.4999999956 0.7071067669 0 0 0 +Al 1.4999999956 2.4999999924 0.7071067669 0 0 0 +Al 2.4999999924 0.4999999984 0.7071067669 0 0 0 +Al 2.4999999924 1.4999999956 0.7071067669 0 0 0 +Al 2.4999999924 2.4999999924 0.7071067669 0 0 0 +Al 0.0028576135 -0.0028576135 1.4088673549 +Al -0.0077873406 0.9999999970 1.4395929628 +Al 0.0028576135 2.0028576076 1.4088637592 +Al 0.9971423835 -0.0028576135 1.4088637592 +Al 1.0077873377 0.9999999970 1.4395920041 +Al 0.9971423835 2.0028576076 1.4088628005 +Al 1.9999999940 0.0077873406 1.4395929628 +Al 1.9999999940 0.9999999970 1.3704782034 +Al 1.9999999940 1.9922126534 1.4395920041 +Al 0.4999999984 0.4977304220 2.1732906652 +Al 0.4999999984 1.5022695721 2.1732894772 +Al 0.4999999984 2.4999999924 2.1556407603 +Al 1.5113928813 0.5113928843 2.1667934562 +Al 1.5113928813 1.4886071098 2.1667957137 +Al 1.4977304190 2.4999999924 2.1732894772 +Al 2.4886071068 0.5113928843 2.1667946442 +Al 2.4886071068 1.4886071098 2.1667934562 +Al 2.5022695691 2.4999999924 2.1732906652 +O 1.9999999987 0.9999999994 2.4048802226 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.150E-04 0.000E+00 + + total cpu time spent up to now is 334.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 11.0 + + negative rho (up, down): 4.539E-04 0.000E+00 + + total cpu time spent up to now is 344.2 secs + + total energy = -1463.12905656 Ry + estimated scf accuracy < 0.00272274 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.39E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.701E-04 0.000E+00 + + total cpu time spent up to now is 351.1 secs + + total energy = -1463.12894078 Ry + estimated scf accuracy < 0.00084382 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.40E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.792E-04 0.000E+00 + + total cpu time spent up to now is 358.1 secs + + total energy = -1463.12902690 Ry + estimated scf accuracy < 0.00003477 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-08, avg # of iterations = 10.0 + + negative rho (up, down): 3.866E-04 0.000E+00 + + total cpu time spent up to now is 366.4 secs + + total energy = -1463.12904165 Ry + estimated scf accuracy < 0.00000329 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.89E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.183E-04 0.000E+00 + + total cpu time spent up to now is 374.3 secs + + total energy = -1463.12904196 Ry + estimated scf accuracy < 0.00000228 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.00E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.338E-04 0.000E+00 + + total cpu time spent up to now is 381.6 secs + + total energy = -1463.12904223 Ry + estimated scf accuracy < 0.00000159 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.39E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.405E-04 0.000E+00 + + total cpu time spent up to now is 388.5 secs + + total energy = -1463.12904225 Ry + estimated scf accuracy < 0.00000054 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.75E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.666E-04 0.000E+00 + + total cpu time spent up to now is 395.4 secs + + total energy = -1463.12904229 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.37E-11, avg # of iterations = 7.0 + + negative rho (up, down): 4.790E-04 0.000E+00 + + total cpu time spent up to now is 403.7 secs + + total energy = -1463.12904230 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.37E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.946E-04 0.000E+00 + + total cpu time spent up to now is 411.2 secs + + total energy = -1463.12904234 Ry + estimated scf accuracy < 8.7E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.67E-12, avg # of iterations = 11.0 + + negative rho (up, down): 5.039E-04 0.000E+00 + + total cpu time spent up to now is 420.2 secs + + total energy = -1463.12904231 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.67E-12, avg # of iterations = 6.0 + + negative rho (up, down): 5.064E-04 0.000E+00 + + total cpu time spent up to now is 428.4 secs + + total energy = -1463.12904233 Ry + estimated scf accuracy < 8.8E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.67E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.165E-04 0.000E+00 + + total cpu time spent up to now is 434.3 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4875 -10.1348 -9.1717 -9.1217 -8.7609 -8.1715 -7.9327 -7.7951 + -7.3430 -7.1644 -7.0261 -6.7754 -6.6676 -6.4366 -6.1663 -6.1096 + -5.8160 -5.7476 -5.4941 -5.4364 -4.9899 -4.6341 -4.6199 -4.3418 + -4.2229 -4.2132 -3.9694 -3.8723 -3.7144 -3.3972 -3.2865 -3.2579 + -2.9692 -2.9344 -2.9064 -2.8685 -2.7598 -2.4803 -2.2784 -1.9924 + -1.9865 -1.9287 -1.6037 -1.5522 -1.1031 -1.0809 -0.8059 -0.7978 + -0.7369 -0.6505 -0.5917 -0.5526 -0.4538 -0.4427 -0.3227 -0.1446 + -0.0709 0.0125 0.2051 0.2370 0.5796 0.8068 0.8548 1.0281 + 1.0408 1.1399 1.1919 1.3774 + + the Fermi energy is 0.0264 ev + +! total energy = -1463.12904232 Ry + total all-electron energy = -17633.116072 Ry + estimated scf accuracy < 1.6E-09 Ry + smearing contrib. (-TS) = 0.01252610 Ry + internal energy E=F+TS = -1463.14156842 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1680.15538124 Ry + hartree contribution = 868.97610547 Ry + xc contribution = -98.57695524 Ry + ewald contribution = 704.52569127 Ry + one-center paw contrib. = -1257.91102868 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.165E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00193755 -0.00193755 -0.00799084 + atom 2 type 1 force = 0.00097555 0.00000000 -0.00704290 + atom 3 type 1 force = 0.00193755 0.00193755 -0.00799084 + atom 4 type 1 force = -0.00193755 -0.00193755 -0.00799084 + atom 5 type 1 force = -0.00097555 0.00000000 -0.00704290 + atom 6 type 1 force = -0.00193755 0.00193755 -0.00799084 + atom 7 type 1 force = 0.00000000 -0.00097555 -0.00704290 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00671373 + atom 9 type 1 force = 0.00000000 0.00097555 -0.00704290 + atom 10 type 1 force = -0.00000000 0.00138256 0.01334787 + atom 11 type 1 force = 0.00000000 -0.00138256 0.01334787 + atom 12 type 1 force = 0.00000000 0.00000000 0.01203272 + atom 13 type 1 force = -0.00349906 -0.00349906 0.00906227 + atom 14 type 1 force = -0.00349906 0.00349906 0.00906227 + atom 15 type 1 force = 0.00138256 0.00000000 0.01334787 + atom 16 type 1 force = 0.00349906 -0.00349906 0.00906227 + atom 17 type 1 force = 0.00349906 0.00349906 0.00906227 + atom 18 type 1 force = -0.00138256 -0.00000000 0.01334787 + atom 19 type 1 force = 0.00060374 -0.00060374 -0.00499587 + atom 20 type 1 force = -0.00032770 -0.00000000 -0.00419655 + atom 21 type 1 force = 0.00060374 0.00060374 -0.00499587 + atom 22 type 1 force = -0.00060374 -0.00060374 -0.00499587 + atom 23 type 1 force = 0.00032770 0.00000000 -0.00419655 + atom 24 type 1 force = -0.00060374 0.00060374 -0.00499587 + atom 25 type 1 force = 0.00000000 0.00032770 -0.00419655 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00503269 + atom 27 type 1 force = -0.00000000 -0.00032770 -0.00419655 + atom 28 type 1 force = 0.00000000 -0.00024477 0.00193096 + atom 29 type 1 force = -0.00000000 0.00024477 0.00193096 + atom 30 type 1 force = 0.00000000 0.00000000 0.00102331 + atom 31 type 1 force = -0.00108191 -0.00108191 0.00026103 + atom 32 type 1 force = -0.00108191 0.00108191 0.00026103 + atom 33 type 1 force = -0.00024477 -0.00000000 0.00193096 + atom 34 type 1 force = 0.00108191 -0.00108191 0.00026103 + atom 35 type 1 force = 0.00108191 0.00108191 0.00026103 + atom 36 type 1 force = 0.00024477 0.00000000 0.00193096 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00281349 + + Total force = 0.015255 Total SCF correction = 0.000041 + Energy error = 2.1E-03 Ry + Gradient error = 5.0E-03 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1463.1268953587 Ry + energy new = -1463.1290423217 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0560163887 bohr + new conv_thr = 0.0000000050 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999958 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999958 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067669 0 0 0 +Al 1.4999999958 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999958 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0047269171 -0.0047269171 1.3988253436 +Al -0.0077482660 0.9999999971 1.4314037110 +Al 0.0047269171 2.0047269114 1.3988217479 +Al 0.9952730800 -0.0047269171 1.3988217479 +Al 1.0077482632 0.9999999971 1.4314027523 +Al 0.9952730800 2.0047269114 1.3988207892 +Al 1.9999999942 0.0077482660 1.4314037110 +Al 1.9999999942 0.9999999971 1.3632854278 +Al 1.9999999942 1.9922517282 1.4314027523 +Al 0.4999999985 0.4972837153 2.1765748409 +Al 0.4999999985 1.5027162790 2.1765736529 +Al 0.4999999985 2.4999999927 2.1565576719 +Al 1.5093271507 0.5093271536 2.1665484652 +Al 1.5093271507 1.4906728407 2.1665507227 +Al 1.4972837124 2.4999999927 2.1765736529 +Al 2.4906728378 0.5093271536 2.1665496532 +Al 2.4906728378 1.4906728407 2.1665484652 +Al 2.5027162761 2.4999999927 2.1765748409 +O 1.9999999989 0.9999999995 2.3984021679 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.093E-04 0.000E+00 + + total cpu time spent up to now is 441.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 10.0 + + negative rho (up, down): 4.326E-04 0.000E+00 + + total cpu time spent up to now is 451.9 secs + + total energy = -1463.13034042 Ry + estimated scf accuracy < 0.00643377 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.64E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.263E-04 0.000E+00 + + total cpu time spent up to now is 458.7 secs + + total energy = -1463.13007679 Ry + estimated scf accuracy < 0.00197853 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.214E-04 0.000E+00 + + total cpu time spent up to now is 465.9 secs + + total energy = -1463.13026531 Ry + estimated scf accuracy < 0.00005135 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.50E-08, avg # of iterations = 10.0 + + negative rho (up, down): 3.253E-04 0.000E+00 + + total cpu time spent up to now is 474.3 secs + + total energy = -1463.13029945 Ry + estimated scf accuracy < 0.00001146 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.793E-04 0.000E+00 + + total cpu time spent up to now is 481.4 secs + + total energy = -1463.13029755 Ry + estimated scf accuracy < 0.00000805 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.791E-04 0.000E+00 + + total cpu time spent up to now is 489.1 secs + + total energy = -1463.13029989 Ry + estimated scf accuracy < 0.00000817 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-09, avg # of iterations = 1.0 + + negative rho (up, down): 3.797E-04 0.000E+00 + + total cpu time spent up to now is 496.0 secs + + total energy = -1463.13029977 Ry + estimated scf accuracy < 0.00000457 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.01E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.259E-04 0.000E+00 + + total cpu time spent up to now is 502.9 secs + + total energy = -1463.13029940 Ry + estimated scf accuracy < 0.00000262 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.518E-04 0.000E+00 + + total cpu time spent up to now is 510.2 secs + + total energy = -1463.13029996 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.25E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.644E-04 0.000E+00 + + total cpu time spent up to now is 517.6 secs + + total energy = -1463.13029991 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.61E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.934E-04 0.000E+00 + + total cpu time spent up to now is 525.1 secs + + total energy = -1463.13030000 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.80E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.996E-04 0.000E+00 + + total cpu time spent up to now is 532.7 secs + + total energy = -1463.13029999 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.80E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.084E-04 0.000E+00 + + total cpu time spent up to now is 539.9 secs + + total energy = -1463.13030000 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.46E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.147E-04 0.000E+00 + + total cpu time spent up to now is 546.3 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4703 -10.1453 -9.1859 -9.1262 -8.7167 -8.1795 -7.8954 -7.7545 + -7.3411 -7.1638 -7.0178 -6.7681 -6.6663 -6.4160 -6.1735 -6.1221 + -5.7880 -5.7322 -5.4795 -5.4245 -4.9569 -4.6322 -4.5811 -4.3367 + -4.2360 -4.2240 -3.9735 -3.8672 -3.7237 -3.3941 -3.3009 -3.2643 + -2.9612 -2.9178 -2.9025 -2.8494 -2.7254 -2.4628 -2.2554 -1.9807 + -1.9658 -1.9177 -1.5855 -1.5497 -1.1075 -1.0897 -0.8048 -0.8021 + -0.7229 -0.6498 -0.5653 -0.5568 -0.4641 -0.4480 -0.3246 -0.1527 + -0.0703 0.0008 0.2062 0.2388 0.6029 0.8494 0.8874 1.0335 + 1.0721 1.1690 1.2011 1.3701 + + the Fermi energy is 0.0261 ev + +! total energy = -1463.13030000 Ry + total all-electron energy = -17633.117329 Ry + estimated scf accuracy < 4.5E-09 Ry + smearing contrib. (-TS) = 0.01386145 Ry + internal energy E=F+TS = -1463.14416146 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1681.77453762 Ry + hartree contribution = 869.81568460 Ry + xc contribution = -98.57755101 Ry + ewald contribution = 705.30572925 Ry + one-center paw contrib. = -1257.91348668 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.147E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00201431 -0.00201431 -0.00741832 + atom 2 type 1 force = 0.00115567 0.00000000 -0.00645370 + atom 3 type 1 force = 0.00201431 0.00201431 -0.00741832 + atom 4 type 1 force = -0.00201431 -0.00201431 -0.00741832 + atom 5 type 1 force = -0.00115567 0.00000000 -0.00645370 + atom 6 type 1 force = -0.00201431 0.00201431 -0.00741832 + atom 7 type 1 force = 0.00000000 -0.00115567 -0.00645370 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00617899 + atom 9 type 1 force = 0.00000000 0.00115567 -0.00645370 + atom 10 type 1 force = -0.00000000 0.00194866 0.01069570 + atom 11 type 1 force = 0.00000000 -0.00194866 0.01069570 + atom 12 type 1 force = 0.00000000 0.00000000 0.00748426 + atom 13 type 1 force = -0.00385857 -0.00385857 0.00641818 + atom 14 type 1 force = -0.00385857 0.00385857 0.00641818 + atom 15 type 1 force = 0.00194866 -0.00000000 0.01069570 + atom 16 type 1 force = 0.00385857 -0.00385857 0.00641818 + atom 17 type 1 force = 0.00385857 0.00385857 0.00641818 + atom 18 type 1 force = -0.00194866 -0.00000000 0.01069570 + atom 19 type 1 force = -0.00037503 0.00037503 0.00001871 + atom 20 type 1 force = 0.00013640 -0.00000000 -0.00050632 + atom 21 type 1 force = -0.00037503 -0.00037503 0.00001871 + atom 22 type 1 force = 0.00037503 0.00037503 0.00001871 + atom 23 type 1 force = -0.00013640 0.00000000 -0.00050632 + atom 24 type 1 force = 0.00037503 -0.00037503 0.00001871 + atom 25 type 1 force = -0.00000000 -0.00013640 -0.00050632 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00042733 + atom 27 type 1 force = 0.00000000 0.00013640 -0.00050632 + atom 28 type 1 force = -0.00000000 -0.00014887 -0.00068375 + atom 29 type 1 force = 0.00000000 0.00014887 -0.00068375 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00135806 + atom 31 type 1 force = -0.00022922 -0.00022922 -0.00148067 + atom 32 type 1 force = -0.00022922 0.00022922 -0.00148067 + atom 33 type 1 force = -0.00014887 0.00000000 -0.00068375 + atom 34 type 1 force = 0.00022922 -0.00022922 -0.00148067 + atom 35 type 1 force = 0.00022922 0.00022922 -0.00148067 + atom 36 type 1 force = 0.00014887 -0.00000000 -0.00068375 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00187919 + + Total force = 0.004351 Total SCF correction = 0.000091 + Energy error = 1.3E-03 Ry + Gradient error = 1.9E-03 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1463.1290423217 Ry + energy new = -1463.1303000045 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0075596897 bohr + new conv_thr = 0.0000000019 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999958 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999958 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067669 0 0 0 +Al 1.4999999958 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999958 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0047892999 -0.0047892999 1.3980675213 +Al -0.0075981197 0.9999999971 1.4305963853 +Al 0.0047892999 2.0047892941 1.3980639256 +Al 0.9952106972 -0.0047892999 1.3980639256 +Al 1.0075981169 0.9999999971 1.4305954266 +Al 0.9952106972 2.0047892941 1.3980629669 +Al 1.9999999942 0.0075981197 1.4305963853 +Al 1.9999999942 0.9999999971 1.3629137939 +Al 1.9999999942 1.9924018745 1.4305954266 +Al 0.4999999985 0.4971876656 2.1764377074 +Al 0.4999999985 1.5028123287 2.1764365194 +Al 0.4999999985 2.4999999927 2.1558906177 +Al 1.5090775268 0.5090775297 2.1657768326 +Al 1.5090775268 1.4909224646 2.1657790901 +Al 1.4971876627 2.4999999927 2.1764365194 +Al 2.4909224617 0.5090775297 2.1657780206 +Al 2.4909224617 1.4909224646 2.1657768326 +Al 2.5028123258 2.4999999927 2.1764377074 +O 1.9999999989 0.9999999995 2.3970007753 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.161E-04 0.000E+00 + + total cpu time spent up to now is 554.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.79E-09, avg # of iterations = 9.0 + + negative rho (up, down): 5.109E-04 0.000E+00 + + total cpu time spent up to now is 566.7 secs + + total energy = -1463.13035261 Ry + estimated scf accuracy < 0.00004689 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.11E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.951E-04 0.000E+00 + + total cpu time spent up to now is 573.8 secs + + total energy = -1463.13035004 Ry + estimated scf accuracy < 0.00001721 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.51E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.923E-04 0.000E+00 + + total cpu time spent up to now is 580.9 secs + + total energy = -1463.13035196 Ry + estimated scf accuracy < 0.00000082 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-10, avg # of iterations = 9.0 + + negative rho (up, down): 4.926E-04 0.000E+00 + + total cpu time spent up to now is 589.1 secs + + total energy = -1463.13035224 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.969E-04 0.000E+00 + + total cpu time spent up to now is 596.3 secs + + total energy = -1463.13035219 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.33E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.984E-04 0.000E+00 + + total cpu time spent up to now is 603.7 secs + + total energy = -1463.13035220 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 10.0 + + negative rho (up, down): 4.984E-04 0.000E+00 + + total cpu time spent up to now is 612.1 secs + + total energy = -1463.13035221 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.992E-04 0.000E+00 + + total cpu time spent up to now is 618.9 secs + + total energy = -1463.13035222 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.074E-04 0.000E+00 + + total cpu time spent up to now is 625.8 secs + + total energy = -1463.13035222 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.100E-04 0.000E+00 + + total cpu time spent up to now is 633.0 secs + + total energy = -1463.13035222 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.099E-04 0.000E+00 + + total cpu time spent up to now is 639.8 secs + + total energy = -1463.13035222 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.101E-04 0.000E+00 + + total cpu time spent up to now is 646.7 secs + + total energy = -1463.13035221 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.099E-04 0.000E+00 + + total cpu time spent up to now is 653.5 secs + + total energy = -1463.13035221 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.125E-04 0.000E+00 + + total cpu time spent up to now is 660.4 secs + + total energy = -1463.13035221 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.137E-04 0.000E+00 + + total cpu time spent up to now is 667.3 secs + + total energy = -1463.13035221 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.085E-04 0.000E+00 + + total cpu time spent up to now is 674.2 secs + + total energy = -1463.13035218 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-11, avg # of iterations = 3.0 + + negative rho (up, down): 5.095E-04 0.000E+00 + + total cpu time spent up to now is 681.9 secs + + total energy = -1463.13035220 Ry + estimated scf accuracy < 6.9E-09 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.09E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.109E-04 0.000E+00 + + total cpu time spent up to now is 689.2 secs + + total energy = -1463.13035220 Ry + estimated scf accuracy < 7.2E-09 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.09E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.127E-04 0.000E+00 + + total cpu time spent up to now is 696.0 secs + + total energy = -1463.13035220 Ry + estimated scf accuracy < 1.9E-09 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.66E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.148E-04 0.000E+00 + + total cpu time spent up to now is 702.6 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4681 -10.1475 -9.1880 -9.1283 -8.7152 -8.1816 -7.8942 -7.7532 + -7.3421 -7.1655 -7.0179 -6.7676 -6.6666 -6.4151 -6.1757 -6.1239 + -5.7869 -5.7312 -5.4789 -5.4245 -4.9559 -4.6326 -4.5794 -4.3382 + -4.2380 -4.2261 -3.9740 -3.8660 -3.7248 -3.3943 -3.3028 -3.2665 + -2.9611 -2.9170 -2.9024 -2.8484 -2.7239 -2.4617 -2.2539 -1.9800 + -1.9673 -1.9170 -1.5846 -1.5489 -1.1077 -1.0900 -0.8042 -0.8021 + -0.7224 -0.6500 -0.5645 -0.5579 -0.4659 -0.4488 -0.3247 -0.1546 + -0.0696 -0.0001 0.2069 0.2393 0.6039 0.8511 0.8889 1.0339 + 1.0734 1.1698 1.2013 1.3686 + + the Fermi energy is 0.0257 ev + +! total energy = -1463.13035220 Ry + total all-electron energy = -17633.117382 Ry + estimated scf accuracy < 5.0E-10 Ry + smearing contrib. (-TS) = 0.01407087 Ry + internal energy E=F+TS = -1463.14442307 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1682.44675152 Ry + hartree contribution = 870.15420561 Ry + xc contribution = -98.58091551 Ry + ewald contribution = 705.64312667 Ry + one-center paw contrib. = -1257.91408833 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 5.148E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00202559 -0.00202559 -0.00738755 + atom 2 type 1 force = 0.00117712 0.00000000 -0.00642396 + atom 3 type 1 force = 0.00202559 0.00202559 -0.00738755 + atom 4 type 1 force = -0.00202559 -0.00202559 -0.00738755 + atom 5 type 1 force = -0.00117712 0.00000000 -0.00642396 + atom 6 type 1 force = -0.00202559 0.00202559 -0.00738755 + atom 7 type 1 force = 0.00000000 -0.00117712 -0.00642396 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00615274 + atom 9 type 1 force = 0.00000000 0.00117712 -0.00642396 + atom 10 type 1 force = 0.00000000 0.00197195 0.01048867 + atom 11 type 1 force = 0.00000000 -0.00197195 0.01048867 + atom 12 type 1 force = 0.00000000 0.00000000 0.00719995 + atom 13 type 1 force = -0.00387607 -0.00387607 0.00622744 + atom 14 type 1 force = -0.00387607 0.00387607 0.00622744 + atom 15 type 1 force = 0.00197195 0.00000000 0.01048867 + atom 16 type 1 force = 0.00387607 -0.00387607 0.00622744 + atom 17 type 1 force = 0.00387607 0.00387607 0.00622744 + atom 18 type 1 force = -0.00197195 0.00000000 0.01048867 + atom 19 type 1 force = -0.00040072 0.00040072 0.00027421 + atom 20 type 1 force = 0.00013482 0.00000000 -0.00027351 + atom 21 type 1 force = -0.00040072 -0.00040072 0.00027421 + atom 22 type 1 force = 0.00040072 0.00040072 0.00027421 + atom 23 type 1 force = -0.00013482 -0.00000000 -0.00027351 + atom 24 type 1 force = 0.00040072 -0.00040072 0.00027421 + atom 25 type 1 force = 0.00000000 -0.00013482 -0.00027351 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00031948 + atom 27 type 1 force = 0.00000000 0.00013482 -0.00027351 + atom 28 type 1 force = 0.00000000 -0.00010476 -0.00081300 + atom 29 type 1 force = 0.00000000 0.00010476 -0.00081300 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00138225 + atom 31 type 1 force = -0.00010954 -0.00010954 -0.00149295 + atom 32 type 1 force = -0.00010954 0.00010954 -0.00149295 + atom 33 type 1 force = -0.00010476 0.00000000 -0.00081300 + atom 34 type 1 force = 0.00010954 -0.00010954 -0.00149295 + atom 35 type 1 force = 0.00010954 0.00010954 -0.00149295 + atom 36 type 1 force = 0.00010476 -0.00000000 -0.00081300 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00174291 + + Total force = 0.004325 Total SCF correction = 0.000025 + Energy error = 5.2E-05 Ry + Gradient error = 1.7E-03 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1463.1303000045 Ry + energy new = -1463.1303522003 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.869 + new trust radius = 0.0083156586 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999958 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999958 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067669 0 0 0 +Al 1.4999999958 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999958 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0047288688 -0.0047288688 1.3977707776 +Al -0.0073855574 0.9999999971 1.4300793993 +Al 0.0047288688 2.0047288631 1.3977671819 +Al 0.9952711282 -0.0047288688 1.3977671819 +Al 1.0073855546 0.9999999971 1.4300784406 +Al 0.9952711282 2.0047288631 1.3977662232 +Al 1.9999999942 0.0073855574 1.4300793993 +Al 1.9999999942 0.9999999971 1.3629075355 +Al 1.9999999942 1.9926144368 1.4300784406 +Al 0.4999999985 0.4970913647 2.1759578175 +Al 0.4999999985 1.5029086295 2.1759566295 +Al 0.4999999985 2.4999999927 2.1548389922 +Al 1.5088963363 0.5088963392 2.1646577066 +Al 1.5088963363 1.4911036551 2.1646599641 +Al 1.4970913618 2.4999999927 2.1759566295 +Al 2.4911036522 0.5088963392 2.1646588946 +Al 2.4911036522 1.4911036551 2.1646577066 +Al 2.5029086266 2.4999999927 2.1759578175 +O 1.9999999989 0.9999999995 2.3954592433 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.167E-04 0.000E+00 + + total cpu time spent up to now is 710.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.30E-09, avg # of iterations = 6.0 + + negative rho (up, down): 5.197E-04 0.000E+00 + + total cpu time spent up to now is 722.9 secs + + total energy = -1463.13042012 Ry + estimated scf accuracy < 0.00001863 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.151E-04 0.000E+00 + + total cpu time spent up to now is 729.8 secs + + total energy = -1463.13041865 Ry + estimated scf accuracy < 0.00000765 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.71E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.094E-04 0.000E+00 + + total cpu time spent up to now is 737.1 secs + + total energy = -1463.13041974 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.51E-10, avg # of iterations = 10.0 + + negative rho (up, down): 5.093E-04 0.000E+00 + + total cpu time spent up to now is 745.6 secs + + total energy = -1463.13041987 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.51E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.121E-04 0.000E+00 + + total cpu time spent up to now is 752.6 secs + + total energy = -1463.13041990 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.51E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.171E-04 0.000E+00 + + total cpu time spent up to now is 759.9 secs + + total energy = -1463.13041984 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.51E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.127E-04 0.000E+00 + + total cpu time spent up to now is 767.2 secs + + total energy = -1463.13041983 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.112E-04 0.000E+00 + + total cpu time spent up to now is 774.2 secs + + total energy = -1463.13041985 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.109E-04 0.000E+00 + + total cpu time spent up to now is 781.2 secs + + total energy = -1463.13041985 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.83E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.104E-04 0.000E+00 + + total cpu time spent up to now is 788.1 secs + + total energy = -1463.13041985 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.05E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.105E-04 0.000E+00 + + total cpu time spent up to now is 795.1 secs + + total energy = -1463.13041985 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.115E-04 0.000E+00 + + total cpu time spent up to now is 802.0 secs + + total energy = -1463.13041984 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-11, avg # of iterations = 3.0 + + negative rho (up, down): 5.116E-04 0.000E+00 + + total cpu time spent up to now is 809.4 secs + + total energy = -1463.13041985 Ry + estimated scf accuracy < 1.1E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.71E-13, avg # of iterations = 11.0 + + negative rho (up, down): 5.116E-04 0.000E+00 + + total cpu time spent up to now is 818.4 secs + + total energy = -1463.13041985 Ry + estimated scf accuracy < 4.2E-09 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.71E-13, avg # of iterations = 1.0 + + negative rho (up, down): 5.119E-04 0.000E+00 + + total cpu time spent up to now is 825.2 secs + + total energy = -1463.13041985 Ry + estimated scf accuracy < 4.0E-09 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.71E-13, avg # of iterations = 2.0 + + negative rho (up, down): 5.149E-04 0.000E+00 + + total cpu time spent up to now is 831.3 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4671 -10.1497 -9.1899 -9.1309 -8.7166 -8.1838 -7.8955 -7.7548 + -7.3438 -7.1680 -7.0188 -6.7678 -6.6670 -6.4156 -6.1782 -6.1254 + -5.7877 -5.7310 -5.4795 -5.4258 -4.9573 -4.6333 -4.5801 -4.3406 + -4.2397 -4.2281 -3.9746 -3.8648 -3.7255 -3.3950 -3.3042 -3.2691 + -2.9610 -2.9179 -2.9024 -2.8485 -2.7247 -2.4617 -2.2536 -1.9799 + -1.9695 -1.9182 -1.5847 -1.5478 -1.1076 -1.0897 -0.8033 -0.8018 + -0.7226 -0.6503 -0.5654 -0.5590 -0.4676 -0.4495 -0.3248 -0.1566 + -0.0687 -0.0006 0.2077 0.2399 0.6035 0.8501 0.8883 1.0341 + 1.0729 1.1686 1.2009 1.3669 + + the Fermi energy is 0.0253 ev + +! total energy = -1463.13041985 Ry + total all-electron energy = -17633.117449 Ry + estimated scf accuracy < 9.7E-10 Ry + smearing contrib. (-TS) = 0.01426451 Ry + internal energy E=F+TS = -1463.14468436 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1683.30819438 Ry + hartree contribution = 870.58411029 Ry + xc contribution = -98.58579100 Ry + ewald contribution = 706.07992055 Ry + one-center paw contrib. = -1257.91472981 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 5.149E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00203468 -0.00203468 -0.00738783 + atom 2 type 1 force = 0.00119289 0.00000000 -0.00642788 + atom 3 type 1 force = 0.00203468 0.00203468 -0.00738783 + atom 4 type 1 force = -0.00203468 -0.00203468 -0.00738783 + atom 5 type 1 force = -0.00119289 0.00000000 -0.00642788 + atom 6 type 1 force = -0.00203468 0.00203468 -0.00738783 + atom 7 type 1 force = 0.00000000 -0.00119289 -0.00642788 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00615686 + atom 9 type 1 force = 0.00000000 0.00119289 -0.00642788 + atom 10 type 1 force = 0.00000000 0.00195711 0.01040338 + atom 11 type 1 force = 0.00000000 -0.00195711 0.01040338 + atom 12 type 1 force = 0.00000000 0.00000000 0.00716493 + atom 13 type 1 force = -0.00387521 -0.00387521 0.00615864 + atom 14 type 1 force = -0.00387521 0.00387521 0.00615864 + atom 15 type 1 force = 0.00195711 0.00000000 0.01040338 + atom 16 type 1 force = 0.00387521 -0.00387521 0.00615864 + atom 17 type 1 force = 0.00387521 0.00387521 0.00615864 + atom 18 type 1 force = -0.00195711 0.00000000 0.01040338 + atom 19 type 1 force = -0.00035612 0.00035612 0.00024141 + atom 20 type 1 force = 0.00009639 -0.00000000 -0.00022775 + atom 21 type 1 force = -0.00035612 -0.00035612 0.00024141 + atom 22 type 1 force = 0.00035612 0.00035612 0.00024141 + atom 23 type 1 force = -0.00009639 0.00000000 -0.00022775 + atom 24 type 1 force = 0.00035612 -0.00035612 0.00024141 + atom 25 type 1 force = 0.00000000 -0.00009639 -0.00022775 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00051222 + atom 27 type 1 force = 0.00000000 0.00009639 -0.00022775 + atom 28 type 1 force = 0.00000000 -0.00005103 -0.00079790 + atom 29 type 1 force = 0.00000000 0.00005103 -0.00079790 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00122755 + atom 31 type 1 force = -0.00001668 -0.00001668 -0.00138021 + atom 32 type 1 force = -0.00001668 0.00001668 -0.00138021 + atom 33 type 1 force = -0.00005103 0.00000000 -0.00079790 + atom 34 type 1 force = 0.00001668 -0.00001668 -0.00138021 + atom 35 type 1 force = 0.00001668 0.00001668 -0.00138021 + atom 36 type 1 force = 0.00005103 -0.00000000 -0.00079790 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00159572 + + Total force = 0.003998 Total SCF correction = 0.000029 + Energy error = 6.8E-05 Ry + Gradient error = 1.6E-03 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1463.1303522003 Ry + energy new = -1463.1304198464 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0124734880 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999958 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999958 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067669 0 0 0 +Al 1.4999999958 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999958 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0046346179 -0.0046346179 1.3973484898 +Al -0.0070732447 0.9999999971 1.4293282477 +Al 0.0046346179 2.0046346122 1.3973448941 +Al 0.9953653791 -0.0046346179 1.3973448941 +Al 1.0070732418 0.9999999971 1.4293272890 +Al 0.9953653791 2.0046346122 1.3973439354 +Al 1.9999999942 0.0070732447 1.4293282477 +Al 1.9999999942 0.9999999971 1.3628477000 +Al 1.9999999942 1.9929267495 1.4293272890 +Al 0.4999999985 0.4969609921 2.1752060341 +Al 0.4999999985 1.5030390022 2.1752048461 +Al 0.4999999985 2.4999999927 2.1532583161 +Al 1.5086543825 0.5086543854 2.1629619844 +Al 1.5086543825 1.4913456089 2.1629642419 +Al 1.4969609891 2.4999999927 2.1752048461 +Al 2.4913456060 0.5086543854 2.1629631724 +Al 2.4913456060 1.4913456089 2.1629619844 +Al 2.5030389993 2.4999999927 2.1752060341 +O 1.9999999989 0.9999999995 2.3931469454 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.178E-04 0.000E+00 + + total cpu time spent up to now is 838.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.17E-08, avg # of iterations = 6.0 + + negative rho (up, down): 5.131E-04 0.000E+00 + + total cpu time spent up to now is 851.7 secs + + total energy = -1463.13051108 Ry + estimated scf accuracy < 0.00004745 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.16E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.967E-04 0.000E+00 + + total cpu time spent up to now is 858.7 secs + + total energy = -1463.13050754 Ry + estimated scf accuracy < 0.00001831 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.948E-04 0.000E+00 + + total cpu time spent up to now is 865.9 secs + + total energy = -1463.13051043 Ry + estimated scf accuracy < 0.00000090 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.87E-10, avg # of iterations = 11.0 + + negative rho (up, down): 4.954E-04 0.000E+00 + + total cpu time spent up to now is 874.2 secs + + total energy = -1463.13051077 Ry + estimated scf accuracy < 0.00000065 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.73E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.003E-04 0.000E+00 + + total cpu time spent up to now is 881.1 secs + + total energy = -1463.13051071 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.035E-04 0.000E+00 + + total cpu time spent up to now is 888.1 secs + + total energy = -1463.13051070 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.22E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.033E-04 0.000E+00 + + total cpu time spent up to now is 896.0 secs + + total energy = -1463.13051073 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.22E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.045E-04 0.000E+00 + + total cpu time spent up to now is 902.9 secs + + total energy = -1463.13051073 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.45E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.069E-04 0.000E+00 + + total cpu time spent up to now is 909.8 secs + + total energy = -1463.13051073 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-11, avg # of iterations = 8.0 + + negative rho (up, down): 5.155E-04 0.000E+00 + + total cpu time spent up to now is 916.6 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4664 -10.1530 -9.1928 -9.1349 -8.7188 -8.1874 -7.8978 -7.7573 + -7.3466 -7.1719 -7.0204 -6.7687 -6.6677 -6.4168 -6.1821 -6.1277 + -5.7890 -5.7309 -5.4806 -5.4278 -4.9595 -4.6346 -4.5814 -4.3445 + -4.2425 -4.2312 -3.9756 -3.8629 -3.7266 -3.3960 -3.3065 -3.2731 + -2.9609 -2.9192 -2.9027 -2.8486 -2.7260 -2.4619 -2.2535 -1.9799 + -1.9728 -1.9203 -1.5851 -1.5463 -1.1076 -1.0892 -0.8021 -0.8015 + -0.7229 -0.6509 -0.5670 -0.5607 -0.4704 -0.4505 -0.3248 -0.1598 + -0.0675 -0.0013 0.2090 0.2408 0.6027 0.8484 0.8874 1.0343 + 1.0720 1.1667 1.2002 1.3643 + + the Fermi energy is 0.0246 ev + +! total energy = -1463.13051072 Ry + total all-electron energy = -17633.117540 Ry + estimated scf accuracy < 6.5E-10 Ry + smearing contrib. (-TS) = 0.01455852 Ry + internal energy E=F+TS = -1463.14506925 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1684.61887836 Ry + hartree contribution = 871.23985709 Ry + xc contribution = -98.59334789 Ry + ewald contribution = 706.74301568 Ry + one-center paw contrib. = -1257.91571576 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.155E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00204689 -0.00204689 -0.00738748 + atom 2 type 1 force = 0.00121579 0.00000000 -0.00643307 + atom 3 type 1 force = 0.00204689 0.00204689 -0.00738748 + atom 4 type 1 force = -0.00204689 -0.00204689 -0.00738748 + atom 5 type 1 force = -0.00121579 0.00000000 -0.00643307 + atom 6 type 1 force = -0.00204689 0.00204689 -0.00738748 + atom 7 type 1 force = 0.00000000 -0.00121579 -0.00643307 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00616280 + atom 9 type 1 force = 0.00000000 0.00121579 -0.00643307 + atom 10 type 1 force = 0.00000000 0.00193421 0.01028598 + atom 11 type 1 force = 0.00000000 -0.00193421 0.01028598 + atom 12 type 1 force = 0.00000000 0.00000000 0.00712670 + atom 13 type 1 force = -0.00387812 -0.00387812 0.00605970 + atom 14 type 1 force = -0.00387812 0.00387812 0.00605970 + atom 15 type 1 force = 0.00193421 0.00000000 0.01028598 + atom 16 type 1 force = 0.00387812 -0.00387812 0.00605970 + atom 17 type 1 force = 0.00387812 0.00387812 0.00605970 + atom 18 type 1 force = -0.00193421 0.00000000 0.01028598 + atom 19 type 1 force = -0.00028753 0.00028753 0.00017689 + atom 20 type 1 force = 0.00003885 -0.00000000 -0.00017610 + atom 21 type 1 force = -0.00028753 -0.00028753 0.00017689 + atom 22 type 1 force = 0.00028753 0.00028753 0.00017689 + atom 23 type 1 force = -0.00003885 0.00000000 -0.00017610 + atom 24 type 1 force = 0.00028753 -0.00028753 0.00017689 + atom 25 type 1 force = -0.00000000 -0.00003885 -0.00017610 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00078707 + atom 27 type 1 force = 0.00000000 0.00003885 -0.00017610 + atom 28 type 1 force = -0.00000000 0.00002334 -0.00076786 + atom 29 type 1 force = 0.00000000 -0.00002334 -0.00076786 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00099325 + atom 31 type 1 force = 0.00010043 0.00010043 -0.00121324 + atom 32 type 1 force = 0.00010043 -0.00010043 -0.00121324 + atom 33 type 1 force = 0.00002334 0.00000000 -0.00076786 + atom 34 type 1 force = -0.00010043 0.00010043 -0.00121324 + atom 35 type 1 force = -0.00010043 -0.00010043 -0.00121324 + atom 36 type 1 force = -0.00002334 0.00000000 -0.00076786 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00136284 + + Total force = 0.003565 Total SCF correction = 0.000036 + Energy error = 9.1E-05 Ry + Gradient error = 1.4E-03 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1463.1304198464 Ry + energy new = -1463.1305107212 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0187102319 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999958 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999958 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067669 0 0 0 +Al 1.4999999958 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999958 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0045020315 -0.0045020315 1.3966935552 +Al -0.0066240888 0.9999999971 1.4282025823 +Al 0.0045020315 2.0045020258 1.3966899595 +Al 0.9954979655 -0.0045020315 1.3966899595 +Al 1.0066240860 0.9999999971 1.4282016236 +Al 0.9954979655 2.0045020258 1.3966890008 +Al 1.9999999942 0.0066240888 1.4282025823 +Al 1.9999999942 0.9999999971 1.3626032693 +Al 1.9999999942 1.9933759053 1.4282016236 +Al 0.4999999985 0.4967932281 2.1740480597 +Al 0.4999999985 1.5032067661 2.1740468717 +Al 0.4999999985 2.4999999927 2.1509161449 +Al 1.5083377273 0.5083377302 2.1604087473 +Al 1.5083377273 1.4916622640 2.1604110048 +Al 1.4967932252 2.4999999927 2.1740468717 +Al 2.4916622611 0.5083377302 2.1604099353 +Al 2.4916622611 1.4916622640 2.1604087473 +Al 2.5032067632 2.4999999927 2.1740480597 +O 1.9999999989 0.9999999995 2.3896784986 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.192E-04 0.000E+00 + + total cpu time spent up to now is 924.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.44E-08, avg # of iterations = 7.0 + + negative rho (up, down): 5.184E-04 0.000E+00 + + total cpu time spent up to now is 937.2 secs + + total energy = -1463.13062380 Ry + estimated scf accuracy < 0.00010701 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.39E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.031E-04 0.000E+00 + + total cpu time spent up to now is 944.1 secs + + total energy = -1463.13061663 Ry + estimated scf accuracy < 0.00003952 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.47E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.923E-04 0.000E+00 + + total cpu time spent up to now is 951.3 secs + + total energy = -1463.13062232 Ry + estimated scf accuracy < 0.00000098 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 11.0 + + negative rho (up, down): 4.924E-04 0.000E+00 + + total cpu time spent up to now is 960.1 secs + + total energy = -1463.13062319 Ry + estimated scf accuracy < 0.00000170 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.120E-04 0.000E+00 + + total cpu time spent up to now is 967.1 secs + + total energy = -1463.13062259 Ry + estimated scf accuracy < 0.00000163 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 4.0 + + negative rho (up, down): 5.077E-04 0.000E+00 + + total cpu time spent up to now is 974.3 secs + + total energy = -1463.13062304 Ry + estimated scf accuracy < 0.00000116 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.042E-04 0.000E+00 + + total cpu time spent up to now is 980.4 secs + + total energy = -1463.13062298 Ry + estimated scf accuracy < 0.00000103 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.040E-04 0.000E+00 + + total cpu time spent up to now is 986.5 secs + + total energy = -1463.13062300 Ry + estimated scf accuracy < 0.00000051 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.040E-04 0.000E+00 + + total cpu time spent up to now is 992.6 secs + + total energy = -1463.13062300 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.038E-04 0.000E+00 + + total cpu time spent up to now is 998.7 secs + + total energy = -1463.13062300 Ry + estimated scf accuracy < 0.00000043 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.74E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.001E-04 0.000E+00 + + total cpu time spent up to now is 1004.8 secs + + total energy = -1463.13062289 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.33E-10, avg # of iterations = 3.0 + + negative rho (up, down): 5.030E-04 0.000E+00 + + total cpu time spent up to now is 1011.3 secs + + total energy = -1463.13062298 Ry + estimated scf accuracy < 0.00000023 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.02E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.095E-04 0.000E+00 + + total cpu time spent up to now is 1017.5 secs + + total energy = -1463.13062296 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.27E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.118E-04 0.000E+00 + + total cpu time spent up to now is 1023.8 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 4.7E-09 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.16E-12, avg # of iterations = 10.0 + + negative rho (up, down): 5.130E-04 0.000E+00 + + total cpu time spent up to now is 1031.4 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 5.7E-09 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.16E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.126E-04 0.000E+00 + + total cpu time spent up to now is 1037.7 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 7.2E-09 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.16E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.124E-04 0.000E+00 + + total cpu time spent up to now is 1043.7 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 8.8E-09 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.16E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.145E-04 0.000E+00 + + total cpu time spent up to now is 1049.8 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 7.1E-09 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.16E-12, avg # of iterations = 3.0 + + negative rho (up, down): 5.155E-04 0.000E+00 + + total cpu time spent up to now is 1056.3 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.16E-12, avg # of iterations = 3.0 + + negative rho (up, down): 5.161E-04 0.000E+00 + + total cpu time spent up to now is 1063.0 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 2.6E-09 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.28E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.163E-04 0.000E+00 + + total cpu time spent up to now is 1069.1 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 1.1E-09 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.78E-13, avg # of iterations = 4.0 + + negative rho (up, down): 5.165E-04 0.000E+00 + + total cpu time spent up to now is 1075.7 secs + + total energy = -1463.13062297 Ry + estimated scf accuracy < 1.7E-09 Ry + + iteration # 23 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.78E-13, avg # of iterations = 2.0 + + negative rho (up, down): 5.166E-04 0.000E+00 + + total cpu time spent up to now is 1081.2 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4668 -10.1580 -9.1973 -9.1407 -8.7220 -8.1926 -7.9011 -7.7610 + -7.3510 -7.1776 -7.0230 -6.7705 -6.6686 -6.4188 -6.1879 -6.1312 + -5.7908 -5.7308 -5.4822 -5.4307 -4.9630 -4.6362 -4.5833 -4.3503 + -4.2465 -4.2359 -3.9772 -3.8601 -3.7281 -3.3974 -3.3099 -3.2790 + -2.9605 -2.9210 -2.9031 -2.8482 -2.7279 -2.4622 -2.2532 -1.9795 + -1.9778 -1.9233 -1.5855 -1.5436 -1.1073 -1.0884 -0.8009 -0.8002 + -0.7232 -0.6519 -0.5692 -0.5630 -0.4743 -0.4517 -0.3247 -0.1644 + -0.0657 -0.0022 0.2110 0.2423 0.6018 0.8460 0.8861 1.0350 + 1.0708 1.1640 1.1996 1.3606 + + the Fermi energy is 0.0236 ev + +! total energy = -1463.13062297 Ry + total all-electron energy = -17633.117652 Ry + estimated scf accuracy < 4.4E-11 Ry + smearing contrib. (-TS) = 0.01500974 Ry + internal energy E=F+TS = -1463.14563271 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1686.60187035 Ry + hartree contribution = 872.23051129 Ry + xc contribution = -98.60495751 Ry + ewald contribution = 707.74792570 Ry + one-center paw contrib. = -1257.91724184 Ry + + convergence has been achieved in 23 iterations + + negative rho (up, down): 5.166E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00206275 -0.00206275 -0.00739069 + atom 2 type 1 force = 0.00124845 0.00000000 -0.00644316 + atom 3 type 1 force = 0.00206275 0.00206275 -0.00739069 + atom 4 type 1 force = -0.00206275 -0.00206275 -0.00739069 + atom 5 type 1 force = -0.00124845 0.00000000 -0.00644316 + atom 6 type 1 force = -0.00206275 0.00206275 -0.00739069 + atom 7 type 1 force = 0.00000000 -0.00124845 -0.00644316 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00617559 + atom 9 type 1 force = 0.00000000 0.00124845 -0.00644316 + atom 10 type 1 force = 0.00000000 0.00190366 0.01010049 + atom 11 type 1 force = 0.00000000 -0.00190366 0.01010049 + atom 12 type 1 force = 0.00000000 0.00000000 0.00705018 + atom 13 type 1 force = -0.00389310 -0.00389310 0.00588938 + atom 14 type 1 force = -0.00389310 0.00389310 0.00588938 + atom 15 type 1 force = 0.00190366 0.00000000 0.01010049 + atom 16 type 1 force = 0.00389310 -0.00389310 0.00588938 + atom 17 type 1 force = 0.00389310 0.00389310 0.00588938 + atom 18 type 1 force = -0.00190366 0.00000000 0.01010049 + atom 19 type 1 force = -0.00019154 0.00019154 0.00009602 + atom 20 type 1 force = -0.00004435 0.00000000 -0.00009760 + atom 21 type 1 force = -0.00019154 -0.00019154 0.00009602 + atom 22 type 1 force = 0.00019154 0.00019154 0.00009602 + atom 23 type 1 force = 0.00004435 0.00000000 -0.00009760 + atom 24 type 1 force = 0.00019154 -0.00019154 0.00009602 + atom 25 type 1 force = 0.00000000 0.00004435 -0.00009760 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00112277 + atom 27 type 1 force = -0.00000000 -0.00004435 -0.00009760 + atom 28 type 1 force = -0.00000000 0.00012228 -0.00071519 + atom 29 type 1 force = 0.00000000 -0.00012228 -0.00071519 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00064484 + atom 31 type 1 force = 0.00023969 0.00023969 -0.00096993 + atom 32 type 1 force = 0.00023969 -0.00023969 -0.00096993 + atom 33 type 1 force = 0.00012228 0.00000000 -0.00071519 + atom 34 type 1 force = -0.00023969 0.00023969 -0.00096993 + atom 35 type 1 force = -0.00023969 -0.00023969 -0.00096993 + atom 36 type 1 force = -0.00012228 -0.00000000 -0.00071519 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00098430 + + Total force = 0.003058 Total SCF correction = 0.000009 + Energy error = 1.1E-04 Ry + Gradient error = 1.1E-03 Ry/Bohr + + number of scf cycles = 10 + number of bfgs steps = 9 + + energy old = -1463.1305107212 Ry + energy new = -1463.1306229703 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0280653479 bohr + new conv_thr = 0.0000000011 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999941 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999941 0.0000000000 0 0 0 +Al 1.9999999941 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999941 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999941 1.9999999941 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999926 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999926 0.7071067669 0 0 0 +Al 2.4999999926 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999926 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999926 2.4999999926 0.7071067669 0 0 0 +Al 0.0043205843 -0.0043205843 1.3956902526 +Al -0.0060326736 0.9999999971 1.4265629834 +Al 0.0043205843 2.0043205785 1.3956866569 +Al 0.9956794127 -0.0043205843 1.3956866569 +Al 1.0060326707 0.9999999971 1.4265620247 +Al 0.9956794127 2.0043205785 1.3956856982 +Al 1.9999999941 0.0060326736 1.4265629834 +Al 1.9999999941 0.9999999971 1.3615997368 +Al 1.9999999941 1.9939673205 1.4265620247 +Al 0.4999999985 0.4966668501 2.1721113003 +Al 0.4999999985 1.5033331442 2.1721101123 +Al 0.4999999985 2.4999999926 2.1474779489 +Al 1.5080661059 0.5080661088 2.1564628980 +Al 1.5080661059 1.4919338854 2.1564651555 +Al 1.4966668471 2.4999999926 2.1721101123 +Al 2.4919338825 0.5080661088 2.1564640860 +Al 2.4919338825 1.4919338854 2.1564628980 +Al 2.5033331412 2.4999999926 2.1721113003 +O 1.9999999988 0.9999999995 2.3844758283 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.205E-04 0.000E+00 + + total cpu time spent up to now is 1088.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 5.499E-04 0.000E+00 + + total cpu time spent up to now is 1096.0 secs + + total energy = -1463.13072926 Ry + estimated scf accuracy < 0.00012677 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-07, avg # of iterations = 5.0 + + negative rho (up, down): 5.425E-04 0.000E+00 + + total cpu time spent up to now is 1102.8 secs + + total energy = -1463.13075654 Ry + estimated scf accuracy < 0.00014142 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.947E-04 0.000E+00 + + total cpu time spent up to now is 1108.9 secs + + total energy = -1463.13073642 Ry + estimated scf accuracy < 0.00010142 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.90E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.817E-04 0.000E+00 + + total cpu time spent up to now is 1115.3 secs + + total energy = -1463.13074761 Ry + estimated scf accuracy < 0.00000146 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-09, avg # of iterations = 13.0 + + negative rho (up, down): 4.843E-04 0.000E+00 + + total cpu time spent up to now is 1123.2 secs + + total energy = -1463.13074853 Ry + estimated scf accuracy < 0.00000105 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.22E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.862E-04 0.000E+00 + + total cpu time spent up to now is 1129.5 secs + + total energy = -1463.13074862 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.05E-10, avg # of iterations = 8.0 + + negative rho (up, down): 4.873E-04 0.000E+00 + + total cpu time spent up to now is 1136.0 secs + + total energy = -1463.13074863 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.883E-04 0.000E+00 + + total cpu time spent up to now is 1142.4 secs + + total energy = -1463.13074863 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.70E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.951E-04 0.000E+00 + + total cpu time spent up to now is 1148.6 secs + + total energy = -1463.13074863 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.98E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.020E-04 0.000E+00 + + total cpu time spent up to now is 1155.2 secs + + total energy = -1463.13074861 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.054E-04 0.000E+00 + + total cpu time spent up to now is 1162.3 secs + + total energy = -1463.13074861 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.116E-04 0.000E+00 + + total cpu time spent up to now is 1168.6 secs + + total energy = -1463.13074860 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.127E-04 0.000E+00 + + total cpu time spent up to now is 1175.4 secs + + total energy = -1463.13074861 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.148E-04 0.000E+00 + + total cpu time spent up to now is 1181.5 secs + + total energy = -1463.13074860 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.156E-04 0.000E+00 + + total cpu time spent up to now is 1187.5 secs + + total energy = -1463.13074860 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.29E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.166E-04 0.000E+00 + + total cpu time spent up to now is 1193.8 secs + + total energy = -1463.13074861 Ry + estimated scf accuracy < 2.6E-09 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.26E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.170E-04 0.000E+00 + + total cpu time spent up to now is 1201.0 secs + + total energy = -1463.13074861 Ry + estimated scf accuracy < 1.8E-09 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.174E-04 0.000E+00 + + total cpu time spent up to now is 1207.1 secs + + total energy = -1463.13074861 Ry + estimated scf accuracy < 2.2E-09 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.173E-04 0.000E+00 + + total cpu time spent up to now is 1213.2 secs + + total energy = -1463.13074861 Ry + estimated scf accuracy < 1.4E-09 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.177E-04 0.000E+00 + + total cpu time spent up to now is 1218.5 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4730 -10.1659 -9.2047 -9.1498 -8.7271 -8.2012 -7.9071 -7.7669 + -7.3591 -7.1869 -7.0280 -6.7760 -6.6700 -6.4234 -6.1968 -6.1371 + -5.7940 -5.7316 -5.4854 -5.4352 -4.9691 -4.6389 -4.5871 -4.3598 + -4.2533 -4.2435 -3.9804 -3.8561 -3.7302 -3.3998 -3.3157 -3.2880 + -2.9596 -2.9239 -2.9039 -2.8472 -2.7309 -2.4632 -2.2536 -1.9856 + -1.9787 -1.9282 -1.5864 -1.5393 -1.1067 -1.0870 -0.8005 -0.7975 + -0.7234 -0.6541 -0.5727 -0.5664 -0.4804 -0.4534 -0.3241 -0.1718 + -0.0635 -0.0036 0.2141 0.2450 0.6004 0.8419 0.8838 1.0362 + 1.0686 1.1597 1.1990 1.3548 + + the Fermi energy is 0.0221 ev + +! total energy = -1463.13074861 Ry + total all-electron energy = -17633.117778 Ry + estimated scf accuracy < 9.0E-10 Ry + smearing contrib. (-TS) = 0.01572074 Ry + internal energy E=F+TS = -1463.14646935 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1689.69400497 Ry + hartree contribution = 873.77433045 Ry + xc contribution = -98.62386919 Ry + ewald contribution = 709.31681419 Ry + one-center paw contrib. = -1257.91973982 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 5.177E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00207375 -0.00207375 -0.00739656 + atom 2 type 1 force = 0.00129057 0.00000000 -0.00645699 + atom 3 type 1 force = 0.00207375 0.00207375 -0.00739656 + atom 4 type 1 force = -0.00207375 -0.00207375 -0.00739656 + atom 5 type 1 force = -0.00129057 0.00000000 -0.00645699 + atom 6 type 1 force = -0.00207375 0.00207375 -0.00739656 + atom 7 type 1 force = 0.00000000 -0.00129057 -0.00645699 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00619927 + atom 9 type 1 force = 0.00000000 0.00129057 -0.00645699 + atom 10 type 1 force = 0.00000000 0.00187186 0.00982588 + atom 11 type 1 force = 0.00000000 -0.00187186 0.00982588 + atom 12 type 1 force = 0.00000000 0.00000000 0.00691659 + atom 13 type 1 force = -0.00396275 -0.00396275 0.00557491 + atom 14 type 1 force = -0.00396275 0.00396275 0.00557491 + atom 15 type 1 force = 0.00187186 0.00000000 0.00982588 + atom 16 type 1 force = 0.00396275 -0.00396275 0.00557491 + atom 17 type 1 force = 0.00396275 0.00396275 0.00557491 + atom 18 type 1 force = -0.00187186 0.00000000 0.00982588 + atom 19 type 1 force = -0.00006165 0.00006165 -0.00001298 + atom 20 type 1 force = -0.00014739 -0.00000000 -0.00002940 + atom 21 type 1 force = -0.00006165 -0.00006165 -0.00001298 + atom 22 type 1 force = 0.00006165 0.00006165 -0.00001298 + atom 23 type 1 force = 0.00014739 0.00000000 -0.00002940 + atom 24 type 1 force = 0.00006165 -0.00006165 -0.00001298 + atom 25 type 1 force = 0.00000000 0.00014739 -0.00002940 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00133986 + atom 27 type 1 force = -0.00000000 -0.00014739 -0.00002940 + atom 28 type 1 force = 0.00000000 0.00021481 -0.00059859 + atom 29 type 1 force = 0.00000000 -0.00021481 -0.00059859 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00014262 + atom 31 type 1 force = 0.00030913 0.00030913 -0.00063067 + atom 32 type 1 force = 0.00030913 -0.00030913 -0.00063067 + atom 33 type 1 force = 0.00021481 0.00000000 -0.00059859 + atom 34 type 1 force = -0.00030913 0.00030913 -0.00063067 + atom 35 type 1 force = -0.00030913 -0.00030913 -0.00063067 + atom 36 type 1 force = -0.00021481 0.00000000 -0.00059859 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00033721 + + Total force = 0.002454 Total SCF correction = 0.000025 + Energy error = 1.3E-04 Ry + Gradient error = 1.3E-03 Ry/Bohr + + number of scf cycles = 11 + number of bfgs steps = 10 + + energy old = -1463.1306229703 Ry + energy new = -1463.1307486088 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0420980219 bohr + new conv_thr = 0.0000000013 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999939 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999939 0.0000000000 0 0 0 +Al 1.9999999939 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999939 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999939 1.9999999939 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999956 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999924 0.7071067668 0 0 0 +Al 1.4999999956 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999956 1.4999999956 0.7071067668 0 0 0 +Al 1.4999999956 2.4999999924 0.7071067668 0 0 0 +Al 2.4999999924 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999924 1.4999999956 0.7071067668 0 0 0 +Al 2.4999999924 2.4999999924 0.7071067668 0 0 0 +Al 0.0041283128 -0.0041283128 1.3939807583 +Al -0.0054059639 0.9999999970 1.4241122841 +Al 0.0041283128 2.0041283068 1.3939771626 +Al 0.9958716841 -0.0041283128 1.3939771626 +Al 1.0054059610 0.9999999970 1.4241113254 +Al 0.9958716841 2.0041283068 1.3939762039 +Al 1.9999999939 0.0054059639 1.4241122841 +Al 1.9999999939 0.9999999970 1.3580925796 +Al 1.9999999939 1.9945940300 1.4241113254 +Al 0.4999999984 0.4968500137 2.1686027498 +Al 0.4999999984 1.5031499803 2.1686015618 +Al 0.4999999984 2.4999999924 2.1425800750 +Al 1.5081949614 0.5081949644 2.1501227319 +Al 1.5081949614 1.4918050296 2.1501249894 +Al 1.4968500107 2.4999999924 2.1686015618 +Al 2.4918050266 0.5081949644 2.1501239199 +Al 2.4918050266 1.4918050296 2.1501227319 +Al 2.5031499773 2.4999999924 2.1686027498 +O 1.9999999986 0.9999999994 2.3766718229 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.190E-04 0.000E+00 + + total cpu time spent up to now is 1225.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.0 + + negative rho (up, down): 5.320E-04 0.000E+00 + + total cpu time spent up to now is 1233.8 secs + + total energy = -1463.13084510 Ry + estimated scf accuracy < 0.00047899 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.20E-07, avg # of iterations = 5.0 + + negative rho (up, down): 4.814E-04 0.000E+00 + + total cpu time spent up to now is 1240.2 secs + + total energy = -1463.13080883 Ry + estimated scf accuracy < 0.00024193 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-07, avg # of iterations = 4.0 + + negative rho (up, down): 4.603E-04 0.000E+00 + + total cpu time spent up to now is 1246.7 secs + + total energy = -1463.13084415 Ry + estimated scf accuracy < 0.00001294 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.13E-08, avg # of iterations = 7.0 + + negative rho (up, down): 4.587E-04 0.000E+00 + + total cpu time spent up to now is 1253.7 secs + + total energy = -1463.13084794 Ry + estimated scf accuracy < 0.00000841 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.37E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.558E-04 0.000E+00 + + total cpu time spent up to now is 1259.9 secs + + total energy = -1463.13084738 Ry + estimated scf accuracy < 0.00000542 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.75E-09, avg # of iterations = 3.0 + + negative rho (up, down): 4.613E-04 0.000E+00 + + total cpu time spent up to now is 1266.3 secs + + total energy = -1463.13084774 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-10, avg # of iterations = 13.0 + + negative rho (up, down): 4.657E-04 0.000E+00 + + total cpu time spent up to now is 1274.6 secs + + total energy = -1463.13084788 Ry + estimated scf accuracy < 0.00000053 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.808E-04 0.000E+00 + + total cpu time spent up to now is 1280.7 secs + + total energy = -1463.13084785 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.908E-04 0.000E+00 + + total cpu time spent up to now is 1287.0 secs + + total energy = -1463.13084786 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.998E-04 0.000E+00 + + total cpu time spent up to now is 1293.8 secs + + total energy = -1463.13084787 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.070E-04 0.000E+00 + + total cpu time spent up to now is 1300.1 secs + + total energy = -1463.13084787 Ry + estimated scf accuracy < 4.4E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.84E-12, avg # of iterations = 6.0 + + negative rho (up, down): 5.129E-04 0.000E+00 + + total cpu time spent up to now is 1306.9 secs + + total energy = -1463.13084786 Ry + estimated scf accuracy < 3.6E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.13E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.153E-04 0.000E+00 + + total cpu time spent up to now is 1313.1 secs + + total energy = -1463.13084787 Ry + estimated scf accuracy < 1.7E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.172E-04 0.000E+00 + + total cpu time spent up to now is 1318.5 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4954 -10.1794 -9.2182 -9.1643 -8.7350 -8.2157 -7.9179 -7.7764 + -7.3751 -7.2022 -7.0384 -6.7907 -6.6721 -6.4340 -6.2111 -6.1480 + -5.7999 -5.7350 -5.4917 -5.4421 -4.9799 -4.6435 -4.5946 -4.3763 + -4.2654 -4.2566 -3.9872 -3.8500 -3.7331 -3.4039 -3.3265 -3.3023 + -2.9573 -2.9281 -2.9049 -2.8447 -2.7357 -2.4663 -2.2559 -1.9985 + -1.9765 -1.9360 -1.5884 -1.5314 -1.1051 -1.0848 -0.8012 -0.7937 + -0.7231 -0.6594 -0.5785 -0.5717 -0.4902 -0.4552 -0.3221 -0.1844 + -0.0619 -0.0059 0.2192 0.2504 0.5985 0.8352 0.8797 1.0392 + 1.0649 1.1529 1.1995 1.3453 + + the Fermi energy is 0.0196 ev + +! total energy = -1463.13084786 Ry + total all-electron energy = -17633.117877 Ry + estimated scf accuracy < 2.5E-10 Ry + smearing contrib. (-TS) = 0.01692732 Ry + internal energy E=F+TS = -1463.14777518 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1694.72369415 Ry + hartree contribution = 876.28516627 Ry + xc contribution = -98.65677170 Ry + ewald contribution = 711.87168401 Ry + one-center paw contrib. = -1257.92415961 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.172E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00205345 -0.00205345 -0.00740360 + atom 2 type 1 force = 0.00133441 0.00000000 -0.00646927 + atom 3 type 1 force = 0.00205345 0.00205345 -0.00740360 + atom 4 type 1 force = -0.00205345 -0.00205345 -0.00740360 + atom 5 type 1 force = -0.00133441 0.00000000 -0.00646927 + atom 6 type 1 force = -0.00205345 0.00205345 -0.00740360 + atom 7 type 1 force = 0.00000000 -0.00133441 -0.00646927 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00624543 + atom 9 type 1 force = 0.00000000 0.00133441 -0.00646927 + atom 10 type 1 force = 0.00000000 0.00187742 0.00939181 + atom 11 type 1 force = 0.00000000 -0.00187742 0.00939181 + atom 12 type 1 force = 0.00000000 0.00000000 0.00659613 + atom 13 type 1 force = -0.00421820 -0.00421820 0.00488698 + atom 14 type 1 force = -0.00421820 0.00421820 0.00488698 + atom 15 type 1 force = 0.00187742 0.00000000 0.00939181 + atom 16 type 1 force = 0.00421820 -0.00421820 0.00488698 + atom 17 type 1 force = 0.00421820 0.00421820 0.00488698 + atom 18 type 1 force = -0.00187742 0.00000000 0.00939181 + atom 19 type 1 force = 0.00007824 -0.00007824 -0.00007345 + atom 20 type 1 force = -0.00021076 0.00000000 -0.00004066 + atom 21 type 1 force = 0.00007824 0.00007824 -0.00007345 + atom 22 type 1 force = -0.00007824 -0.00007824 -0.00007345 + atom 23 type 1 force = 0.00021076 0.00000000 -0.00004066 + atom 24 type 1 force = -0.00007824 0.00007824 -0.00007345 + atom 25 type 1 force = 0.00000000 0.00021076 -0.00004066 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00072321 + atom 27 type 1 force = 0.00000000 -0.00021076 -0.00004066 + atom 28 type 1 force = -0.00000000 0.00018769 -0.00034088 + atom 29 type 1 force = 0.00000000 -0.00018769 -0.00034088 + atom 30 type 1 force = 0.00000000 0.00000000 0.00050753 + atom 31 type 1 force = 0.00007908 0.00007908 -0.00018917 + atom 32 type 1 force = 0.00007908 -0.00007908 -0.00018917 + atom 33 type 1 force = 0.00018769 0.00000000 -0.00034088 + atom 34 type 1 force = -0.00007908 0.00007908 -0.00018917 + atom 35 type 1 force = -0.00007908 -0.00007908 -0.00018917 + atom 36 type 1 force = -0.00018769 0.00000000 -0.00034088 + atom 37 type 2 force = 0.00000000 0.00000000 0.00081792 + + Total force = 0.001582 Total SCF correction = 0.000015 + Energy error = 9.9E-05 Ry + Gradient error = 8.2E-04 Ry/Bohr + + bfgs converged in 12 scf cycles and 11 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.1308478602 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999939 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999939 0.0000000000 0 0 0 +Al 1.9999999939 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999939 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999939 1.9999999939 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999956 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999924 0.7071067668 0 0 0 +Al 1.4999999956 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999956 1.4999999956 0.7071067668 0 0 0 +Al 1.4999999956 2.4999999924 0.7071067668 0 0 0 +Al 2.4999999924 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999924 1.4999999956 0.7071067668 0 0 0 +Al 2.4999999924 2.4999999924 0.7071067668 0 0 0 +Al 0.0041283128 -0.0041283128 1.3939807583 +Al -0.0054059639 0.9999999970 1.4241122841 +Al 0.0041283128 2.0041283068 1.3939771626 +Al 0.9958716841 -0.0041283128 1.3939771626 +Al 1.0054059610 0.9999999970 1.4241113254 +Al 0.9958716841 2.0041283068 1.3939762039 +Al 1.9999999939 0.0054059639 1.4241122841 +Al 1.9999999939 0.9999999970 1.3580925796 +Al 1.9999999939 1.9945940300 1.4241113254 +Al 0.4999999984 0.4968500137 2.1686027498 +Al 0.4999999984 1.5031499803 2.1686015618 +Al 0.4999999984 2.4999999924 2.1425800750 +Al 1.5081949614 0.5081949644 2.1501227319 +Al 1.5081949614 1.4918050296 2.1501249894 +Al 1.4968500107 2.4999999924 2.1686015618 +Al 2.4918050266 0.5081949644 2.1501239199 +Al 2.4918050266 1.4918050296 2.1501227319 +Al 2.5031499773 2.4999999924 2.1686027498 +O 1.9999999986 0.9999999994 2.3766718229 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 4.15s CPU 4.69s WALL ( 1 calls) + electrons : 1098.33s CPU 1233.06s WALL ( 12 calls) + update_pot : 13.15s CPU 13.49s WALL ( 11 calls) + forces : 38.84s CPU 44.46s WALL ( 12 calls) + + Called by init_run: + wfcinit : 1.31s CPU 1.40s WALL ( 1 calls) + potinit : 1.18s CPU 1.24s WALL ( 1 calls) + hinit0 : 0.22s CPU 0.25s WALL ( 1 calls) + + Called by electrons: + c_bands : 348.06s CPU 362.14s WALL ( 173 calls) + sum_band : 255.15s CPU 312.55s WALL ( 173 calls) + v_of_rho : 44.77s CPU 48.46s WALL ( 181 calls) + newd : 181.18s CPU 233.05s WALL ( 181 calls) + PAW_pot : 160.98s CPU 161.01s WALL ( 192 calls) + mix_rho : 137.57s CPU 147.05s WALL ( 173 calls) + + Called by c_bands: + init_us_2 : 12.28s CPU 12.59s WALL ( 358 calls) + cegterg : 312.11s CPU 323.56s WALL ( 173 calls) + + Called by *egterg: + cdiaghg : 4.04s CPU 4.06s WALL ( 850 calls) + h_psi : 217.10s CPU 225.65s WALL ( 866 calls) + s_psi : 44.45s CPU 44.65s WALL ( 866 calls) + g_psi : 0.64s CPU 0.66s WALL ( 692 calls) + + Called by h_psi: + h_psi:calbec : 43.48s CPU 43.93s WALL ( 866 calls) + vloc_psi : 128.19s CPU 135.22s WALL ( 866 calls) + add_vuspsi : 44.48s CPU 44.53s WALL ( 866 calls) + + General routines + calbec : 63.22s CPU 63.84s WALL ( 1098 calls) + fft : 28.84s CPU 32.61s WALL ( 2476 calls) + ffts : 57.67s CPU 63.04s WALL ( 19665 calls) + fftw : 114.79s CPU 120.88s WALL ( 74172 calls) + interpolate : 2.98s CPU 3.28s WALL ( 181 calls) + + Parallel routines + + PWSCF : 19m37.14s CPU 22m 2.64s WALL + + + This run was terminated on: 23:38: 6 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_441110 b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_441110 new file mode 100644 index 0000000..1c2b373 --- /dev/null +++ b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_441110 @@ -0,0 +1,8888 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 17:13:13 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 3 processors + + MPI processes distributed on 1 nodes + 22556 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 3 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 6665 3341 885 1092149 386353 53141 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000304 -0.0000304 1.3236373 ) + 20 Al tau( 20) = ( 0.0029273 1.0000000 1.3333165 ) + 21 Al tau( 21) = ( 0.0000304 2.0000304 1.3236337 ) + 22 Al tau( 22) = ( 0.9999696 -0.0000304 1.3236337 ) + 23 Al tau( 23) = ( 0.9970727 1.0000000 1.3333155 ) + 24 Al tau( 24) = ( 0.9999696 2.0000304 1.3236328 ) + 25 Al tau( 25) = ( 2.0000000 -0.0029273 1.3333165 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.3215156 ) + 27 Al tau( 27) = ( 2.0000000 2.0029273 1.3333155 ) + 28 Al tau( 28) = ( 0.5000000 0.5063636 1.9555203 ) + 29 Al tau( 29) = ( 0.5000000 1.4936364 1.9555191 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 1.9313848 ) + 31 Al tau( 31) = ( 1.4836717 0.4836717 1.9383617 ) + 32 Al tau( 32) = ( 1.4836717 1.5163283 1.9383640 ) + 33 Al tau( 33) = ( 1.5063636 2.5000000 1.9555191 ) + 34 Al tau( 34) = ( 2.5163283 0.4836717 1.9383629 ) + 35 Al tau( 35) = ( 2.5163283 1.5163283 1.9383617 ) + 36 Al tau( 36) = ( 2.4936364 2.5000000 1.9555203 ) + 37 O tau( 37) = ( 2.0000000 1.0000000 2.0468331 ) + + number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0416667 0.0416667 0.0000000), wk = 0.5000000 + k( 2) = ( 0.0416667 0.1250000 0.0000000), wk = 1.0000000 + k( 3) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 2.74 GB + + Estimated total dynamical RAM > 7.70 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + Message from routine read_rhog: + Conversion: Gamma charge to K charge + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 4.793E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 20.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 4 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 20.0 + + negative rho (up, down): 8.419E-03 0.000E+00 + + total cpu time spent up to now is 105.3 secs + + total energy = -1462.96628606 Ry + estimated scf accuracy < 0.49351677 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.33E-04, avg # of iterations = 1.0 + + negative rho (up, down): 3.026E-02 0.000E+00 + + total cpu time spent up to now is 133.9 secs + + total energy = -1462.94990866 Ry + estimated scf accuracy < 0.14646898 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-04, avg # of iterations = 3.0 + + negative rho (up, down): 3.844E-02 0.000E+00 + + total cpu time spent up to now is 164.8 secs + + total energy = -1462.96045662 Ry + estimated scf accuracy < 0.00607539 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.33E-06, avg # of iterations = 18.0 + + negative rho (up, down): 3.503E-02 0.000E+00 + + total cpu time spent up to now is 216.9 secs + + total energy = -1462.96420283 Ry + estimated scf accuracy < 0.01658235 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.33E-06, avg # of iterations = 5.0 + + negative rho (up, down): 3.060E-02 0.000E+00 + + total cpu time spent up to now is 248.5 secs + + total energy = -1462.96365878 Ry + estimated scf accuracy < 0.00322904 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.83E-06, avg # of iterations = 5.0 + + negative rho (up, down): 2.587E-02 0.000E+00 + + total cpu time spent up to now is 283.7 secs + + total energy = -1462.96434212 Ry + estimated scf accuracy < 0.00207106 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.82E-06, avg # of iterations = 1.7 + + negative rho (up, down): 1.331E-02 0.000E+00 + + total cpu time spent up to now is 309.2 secs + + total energy = -1462.96356012 Ry + estimated scf accuracy < 0.00246366 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.82E-06, avg # of iterations = 2.0 + + negative rho (up, down): 7.698E-03 0.000E+00 + + total cpu time spent up to now is 334.3 secs + + total energy = -1462.96367195 Ry + estimated scf accuracy < 0.00010147 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.90E-08, avg # of iterations = 8.3 + + negative rho (up, down): 4.606E-03 0.000E+00 + + total cpu time spent up to now is 372.6 secs + + total energy = -1462.96370619 Ry + estimated scf accuracy < 0.00100926 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.90E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.446E-03 0.000E+00 + + total cpu time spent up to now is 398.1 secs + + total energy = -1462.96361589 Ry + estimated scf accuracy < 0.00043920 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.90E-08, avg # of iterations = 4.7 + + negative rho (up, down): 8.778E-04 0.000E+00 + + total cpu time spent up to now is 426.6 secs + + total energy = -1462.96364350 Ry + estimated scf accuracy < 0.00000706 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.19E-09, avg # of iterations = 9.0 + + negative rho (up, down): 5.759E-04 0.000E+00 + + total cpu time spent up to now is 462.9 secs + + total energy = -1462.96363907 Ry + estimated scf accuracy < 0.00005817 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.19E-09, avg # of iterations = 5.7 + + negative rho (up, down): 5.182E-04 0.000E+00 + + total cpu time spent up to now is 494.3 secs + + total energy = -1462.96364538 Ry + estimated scf accuracy < 0.00000461 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.04E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.878E-04 0.000E+00 + + total cpu time spent up to now is 518.2 secs + + total energy = -1462.96364504 Ry + estimated scf accuracy < 0.00000161 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.41E-09, avg # of iterations = 9.0 + + negative rho (up, down): 4.853E-04 0.000E+00 + + total cpu time spent up to now is 545.7 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.4500 -11.1049 -9.7031 -9.6538 -9.2196 -8.7960 -8.7441 -8.2851 + -8.1056 -7.8687 -7.5269 -7.3725 -7.2426 -6.9516 -6.8821 -6.6124 + -6.4523 -6.3753 -5.8973 -5.6928 -5.4657 -5.3089 -4.9867 -4.9637 + -4.4919 -4.4447 -4.2306 -4.1415 -3.8361 -3.7215 -3.6263 -3.0166 + -2.9283 -2.9031 -2.8327 -2.5669 -2.5383 -2.4837 -2.3519 -2.1804 + -2.0312 -1.9524 -1.7900 -1.5967 -1.3500 -1.3257 -1.2035 -1.1773 + -1.0807 -0.9309 -0.7382 -0.6607 -0.4941 -0.4433 -0.1821 -0.0834 + -0.0317 0.0211 0.0807 0.1841 0.2760 0.3487 0.5162 0.6941 + 0.8670 0.8795 0.9646 1.0718 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.4500 -10.8668 -10.3798 -9.4451 -9.0747 -8.9288 -8.5872 -8.5042 + -8.1178 -7.7798 -7.6957 -7.3390 -7.0565 -6.8727 -6.5977 -6.3330 + -6.2454 -6.1123 -5.9338 -5.7909 -5.5245 -5.2614 -5.0677 -4.7686 + -4.6483 -4.4665 -4.1707 -4.0502 -4.0307 -3.7989 -3.7124 -3.4766 + -3.4357 -3.3374 -3.1887 -2.9350 -2.7430 -2.5796 -2.2442 -2.1312 + -1.9282 -1.9202 -1.8775 -1.7449 -1.5830 -1.3762 -1.1999 -1.0645 + -1.0272 -0.8227 -0.6698 -0.5114 -0.4438 -0.3041 -0.2855 -0.1564 + -0.0070 0.2204 0.2543 0.3979 0.6513 0.6898 0.7941 0.8505 + 1.0884 1.1948 1.2628 1.4268 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.4499 -10.6278 -10.1903 -10.0942 -9.6714 -8.7960 -8.5066 -8.2068 + -8.0471 -7.5866 -7.5214 -7.0940 -6.8966 -6.7915 -6.4625 -6.3228 + -6.0204 -5.8998 -5.8321 -5.6732 -5.5660 -5.3766 -5.3380 -5.2110 + -5.0698 -4.8954 -4.6220 -4.3298 -3.8200 -3.7542 -3.6754 -3.4539 + -3.2365 -3.0859 -2.9458 -2.8619 -2.8266 -2.7874 -2.6547 -2.3710 + -2.3127 -2.1415 -1.8954 -1.5492 -1.5196 -1.3175 -1.2558 -0.8734 + -0.8587 -0.8333 -0.4994 -0.4803 -0.2972 -0.2050 -0.1392 -0.1083 + 0.0197 0.1165 0.3011 0.4514 0.6369 0.6401 0.8871 1.0605 + 1.1783 1.3671 1.3822 1.5270 + + the Fermi energy is 0.0815 ev + +! total energy = -1462.96365671 Ry + total all-electron energy = -17632.950686 Ry + estimated scf accuracy < 0.00000006 Ry + smearing contrib. (-TS) = -0.01650553 Ry + internal energy E=F+TS = -1462.94715118 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1911.71980338 Ry + hartree contribution = 984.55310746 Ry + xc contribution = -100.24003251 Ry + ewald contribution = 822.65840821 Ry + one-center paw contrib. = -1258.19883097 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 4.853E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00015573 0.00015573 -0.00569732 + atom 2 type 1 force = 0.00198267 -0.00000000 -0.00566768 + atom 3 type 1 force = -0.00015573 -0.00015573 -0.00569732 + atom 4 type 1 force = 0.00015573 0.00015573 -0.00569732 + atom 5 type 1 force = -0.00198267 -0.00000000 -0.00566768 + atom 6 type 1 force = 0.00015573 -0.00015573 -0.00569732 + atom 7 type 1 force = -0.00000000 -0.00198267 -0.00566768 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00500290 + atom 9 type 1 force = 0.00000000 0.00198267 -0.00566768 + atom 10 type 1 force = -0.00000000 0.00123500 -0.03358013 + atom 11 type 1 force = -0.00000000 -0.00123500 -0.03358013 + atom 12 type 1 force = 0.00000000 0.00000000 -0.03127950 + atom 13 type 1 force = -0.00080149 -0.00080149 -0.03159407 + atom 14 type 1 force = -0.00080149 0.00080149 -0.03159407 + atom 15 type 1 force = 0.00123500 0.00000000 -0.03358013 + atom 16 type 1 force = 0.00080149 -0.00080149 -0.03159407 + atom 17 type 1 force = 0.00080149 0.00080149 -0.03159407 + atom 18 type 1 force = -0.00123500 -0.00000000 -0.03358013 + atom 19 type 1 force = 0.00467217 -0.00467217 -0.00376657 + atom 20 type 1 force = -0.00156967 0.00000000 -0.00067512 + atom 21 type 1 force = 0.00467217 0.00467217 -0.00376657 + atom 22 type 1 force = -0.00467217 -0.00467217 -0.00376657 + atom 23 type 1 force = 0.00156967 -0.00000000 -0.00067512 + atom 24 type 1 force = -0.00467217 0.00467217 -0.00376657 + atom 25 type 1 force = 0.00000000 0.00156967 -0.00067512 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00213456 + atom 27 type 1 force = -0.00000000 -0.00156967 -0.00067512 + atom 28 type 1 force = 0.00000000 -0.00436834 0.03942169 + atom 29 type 1 force = 0.00000000 0.00436834 0.03942169 + atom 30 type 1 force = 0.00000000 0.00000000 0.04185614 + atom 31 type 1 force = 0.00048203 0.00048203 0.03802885 + atom 32 type 1 force = 0.00048203 -0.00048203 0.03802885 + atom 33 type 1 force = -0.00436834 0.00000000 0.03942169 + atom 34 type 1 force = -0.00048203 0.00048203 0.03802885 + atom 35 type 1 force = -0.00048203 -0.00048203 0.03802885 + atom 36 type 1 force = 0.00436834 0.00000000 0.03942169 + atom 37 type 2 force = 0.00000000 0.00000000 0.01068230 + + Total force = 0.119134 Total SCF correction = 0.000147 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 4.2E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1462.9636567116 Ry + + new trust radius = 0.0418561436 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0008964822 -0.0008964822 1.3229391012 +Al 0.0026363016 0.9999999968 1.3331913025 +Al 0.0008964822 2.0008964760 1.3229355055 +Al 0.9991035147 -0.0008964822 1.3229355055 +Al 0.9973636953 0.9999999968 1.3331903438 +Al 0.9991035147 2.0008964760 1.3229345468 +Al 1.9999999938 -0.0026363016 1.3331913025 +Al 1.9999999938 0.9999999968 1.3211198962 +Al 1.9999999938 2.0026362954 1.3331903438 +Al 0.4999999984 0.5055538158 1.9628281848 +Al 0.4999999984 1.4944461780 1.9628269968 +Al 0.4999999984 2.4999999922 1.9391440051 +Al 1.4837610172 0.4837610203 1.9454113784 +Al 1.4837610172 1.5162389735 1.9454136359 +Al 1.5055538127 2.4999999922 1.9628269968 +Al 2.5162389704 0.4837610203 1.9454125664 +Al 2.5162389704 1.5162389735 1.9454113784 +Al 2.4944461749 2.4999999922 1.9628281848 +O 1.9999999985 0.9999999992 2.0488133415 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.816E-04 0.000E+00 + + total cpu time spent up to now is 567.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.3 + + negative rho (up, down): 4.974E-04 0.000E+00 + + total cpu time spent up to now is 607.9 secs + + total energy = -1462.97722926 Ry + estimated scf accuracy < 0.00121996 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-06, avg # of iterations = 1.3 + + negative rho (up, down): 6.233E-04 0.000E+00 + + total cpu time spent up to now is 632.0 secs + + total energy = -1462.97705754 Ry + estimated scf accuracy < 0.00055747 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.89E-07, avg # of iterations = 3.0 + + negative rho (up, down): 6.174E-04 0.000E+00 + + total cpu time spent up to now is 659.6 secs + + total energy = -1462.97717622 Ry + estimated scf accuracy < 0.00005404 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.74E-08, avg # of iterations = 8.7 + + negative rho (up, down): 6.185E-04 0.000E+00 + + total cpu time spent up to now is 690.1 secs + + total energy = -1462.97718399 Ry + estimated scf accuracy < 0.00001572 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-08, avg # of iterations = 3.7 + + negative rho (up, down): 6.438E-04 0.000E+00 + + total cpu time spent up to now is 716.4 secs + + total energy = -1462.97718470 Ry + estimated scf accuracy < 0.00000907 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.96E-09, avg # of iterations = 4.0 + + negative rho (up, down): 6.376E-04 0.000E+00 + + total cpu time spent up to now is 742.1 secs + + total energy = -1462.97718544 Ry + estimated scf accuracy < 0.00000057 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.99E-10, avg # of iterations = 11.3 + + negative rho (up, down): 6.351E-04 0.000E+00 + + total cpu time spent up to now is 778.2 secs + + total energy = -1462.97718589 Ry + estimated scf accuracy < 0.00000108 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.99E-10, avg # of iterations = 1.0 + + negative rho (up, down): 6.131E-04 0.000E+00 + + total cpu time spent up to now is 801.9 secs + + total energy = -1462.97718573 Ry + estimated scf accuracy < 0.00000098 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.99E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.449E-04 0.000E+00 + + total cpu time spent up to now is 826.8 secs + + total energy = -1462.97718573 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-10, avg # of iterations = 6.7 + + negative rho (up, down): 5.386E-04 0.000E+00 + + total cpu time spent up to now is 858.4 secs + + total energy = -1462.97718581 Ry + estimated scf accuracy < 0.00000144 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-10, avg # of iterations = 1.7 + + negative rho (up, down): 5.182E-04 0.000E+00 + + total cpu time spent up to now is 883.7 secs + + total energy = -1462.97718567 Ry + estimated scf accuracy < 0.00000089 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.047E-04 0.000E+00 + + total cpu time spent up to now is 930.0 secs + + total energy = -1462.97718584 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.900E-04 0.000E+00 + + total cpu time spent up to now is 962.5 secs + + total energy = -1462.97718577 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.848E-04 0.000E+00 + + total cpu time spent up to now is 994.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.4576 -11.0835 -9.6763 -9.6343 -9.2025 -8.7786 -8.7185 -8.2664 + -8.1006 -7.8603 -7.5090 -7.3677 -7.2223 -6.9381 -6.8837 -6.6033 + -6.4477 -6.3543 -5.8881 -5.6874 -5.4661 -5.3085 -4.9725 -4.9493 + -4.4837 -4.4401 -4.2186 -4.1323 -3.8289 -3.7210 -3.6338 -2.9957 + -2.9242 -2.8934 -2.8185 -2.5562 -2.5168 -2.4731 -2.3402 -2.1732 + -2.0267 -1.9564 -1.7890 -1.5802 -1.3646 -1.3314 -1.2089 -1.1600 + -1.0613 -0.9355 -0.7223 -0.6547 -0.4829 -0.4250 -0.1831 -0.0791 + -0.0279 0.0098 0.0773 0.1819 0.2969 0.3398 0.5216 0.6929 + 0.8638 0.8733 0.9493 1.0671 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.4575 -10.8451 -10.3573 -9.4221 -9.0560 -8.9102 -8.5696 -8.4878 + -8.1017 -7.7682 -7.6866 -7.3270 -7.0536 -6.8625 -6.6004 -6.3178 + -6.2290 -6.1136 -5.9130 -5.7776 -5.5154 -5.2495 -5.0650 -4.7603 + -4.6407 -4.4527 -4.1578 -4.0425 -4.0151 -3.7821 -3.6978 -3.4732 + -3.4429 -3.3289 -3.1852 -2.9420 -2.7283 -2.5652 -2.2366 -2.1198 + -1.9199 -1.9164 -1.8665 -1.7401 -1.5806 -1.3744 -1.1987 -1.0745 + -1.0438 -0.8244 -0.6808 -0.5089 -0.4312 -0.2991 -0.2769 -0.1525 + -0.0066 0.2207 0.2510 0.3869 0.6534 0.6893 0.7910 0.8540 + 1.0937 1.1875 1.2550 1.4466 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.4575 -10.6057 -10.1634 -10.0764 -9.6490 -8.7829 -8.4984 -8.1908 + -8.0409 -7.5716 -7.5041 -7.0739 -6.8862 -6.7739 -6.4518 -6.3257 + -6.0114 -5.8961 -5.8363 -5.6587 -5.5548 -5.3714 -5.3188 -5.1862 + -5.0583 -4.8864 -4.6057 -4.3169 -3.8019 -3.7381 -3.6644 -3.4356 + -3.2486 -3.0830 -2.9376 -2.8585 -2.8236 -2.7940 -2.6655 -2.3703 + -2.3148 -2.1450 -1.8753 -1.5521 -1.5230 -1.2998 -1.2534 -0.8797 + -0.8431 -0.8302 -0.4975 -0.4942 -0.3096 -0.1841 -0.1283 -0.0916 + 0.0071 0.1061 0.2879 0.4508 0.6241 0.6467 0.8834 1.0605 + 1.1899 1.3763 1.3777 1.5270 + + the Fermi energy is 0.0832 ev + +! total energy = -1462.97718579 Ry + total all-electron energy = -17632.964215 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.01794934 Ry + internal energy E=F+TS = -1462.95923645 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1906.28401080 Ry + hartree contribution = 981.83092363 Ry + xc contribution = -100.18205623 Ry + ewald contribution = 819.86269214 Ry + one-center paw contrib. = -1258.18678518 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 4.848E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00018209 0.00018209 -0.00587158 + atom 2 type 1 force = 0.00203474 -0.00000000 -0.00576537 + atom 3 type 1 force = -0.00018209 -0.00018209 -0.00587158 + atom 4 type 1 force = 0.00018209 0.00018209 -0.00587158 + atom 5 type 1 force = -0.00203474 -0.00000000 -0.00576537 + atom 6 type 1 force = 0.00018209 -0.00018209 -0.00587158 + atom 7 type 1 force = -0.00000000 -0.00203474 -0.00576537 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00500423 + atom 9 type 1 force = 0.00000000 0.00203474 -0.00576537 + atom 10 type 1 force = 0.00000000 0.00139758 -0.03363576 + atom 11 type 1 force = 0.00000000 -0.00139758 -0.03363576 + atom 12 type 1 force = 0.00000000 0.00000000 -0.03240858 + atom 13 type 1 force = -0.00083385 -0.00083385 -0.03169262 + atom 14 type 1 force = -0.00083385 0.00083385 -0.03169262 + atom 15 type 1 force = 0.00139758 0.00000000 -0.03363576 + atom 16 type 1 force = 0.00083385 -0.00083385 -0.03169262 + atom 17 type 1 force = 0.00083385 0.00083385 -0.03169262 + atom 18 type 1 force = -0.00139758 0.00000000 -0.03363576 + atom 19 type 1 force = 0.00363993 -0.00363993 0.00012722 + atom 20 type 1 force = -0.00106694 0.00000000 0.00301112 + atom 21 type 1 force = 0.00363993 0.00363993 0.00012722 + atom 22 type 1 force = -0.00363993 -0.00363993 0.00012722 + atom 23 type 1 force = 0.00106694 0.00000000 0.00301112 + atom 24 type 1 force = -0.00363993 0.00363993 0.00012722 + atom 25 type 1 force = 0.00000000 0.00106694 0.00301112 + atom 26 type 1 force = 0.00000000 0.00000000 0.00068486 + atom 27 type 1 force = 0.00000000 -0.00106694 0.00301112 + atom 28 type 1 force = -0.00000000 -0.00350326 0.03605629 + atom 29 type 1 force = 0.00000000 0.00350326 0.03605629 + atom 30 type 1 force = 0.00000000 0.00000000 0.03883596 + atom 31 type 1 force = -0.00042696 -0.00042696 0.03453730 + atom 32 type 1 force = -0.00042696 0.00042696 0.03453730 + atom 33 type 1 force = -0.00350326 0.00000000 0.03605629 + atom 34 type 1 force = 0.00042696 -0.00042696 0.03453730 + atom 35 type 1 force = 0.00042696 0.00042696 0.03453730 + atom 36 type 1 force = 0.00350326 -0.00000000 0.03605629 + atom 37 type 2 force = 0.00000000 0.00000000 0.01082562 + + Total force = 0.108604 Total SCF correction = 0.000137 + Energy error = 1.4E-02 Ry + Gradient error = 3.9E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1462.9636567116 Ry + energy new = -1462.9771857900 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.882 + new trust radius = 0.0460417580 bohr + new conv_thr = 0.0000000388 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0017068696 -0.0017068696 1.3229127171 +Al 0.0023959734 0.9999999968 1.3337984876 +Al 0.0017068696 2.0017068634 1.3229091214 +Al 0.9982931273 -0.0017068696 1.3229091214 +Al 0.9976040235 0.9999999968 1.3337975289 +Al 0.9982931273 2.0017068634 1.3229081627 +Al 1.9999999938 -0.0023959734 1.3337984876 +Al 1.9999999938 0.9999999968 1.3212304202 +Al 1.9999999938 2.0023959672 1.3337975289 +Al 0.4999999984 0.5047756457 1.9707601871 +Al 0.4999999984 1.4952243481 1.9707589991 +Al 0.4999999984 2.4999999922 1.9476790885 +Al 1.4836802988 0.4836803019 1.9530129500 +Al 1.4836802988 1.5163196919 1.9530152075 +Al 1.5047756426 2.4999999922 1.9707589991 +Al 2.5163196888 0.4836803019 1.9530141380 +Al 2.5163196888 1.5163196919 1.9530129500 +Al 2.4952243450 2.4999999922 1.9707601871 +O 1.9999999985 0.9999999992 2.0511788026 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.809E-04 0.000E+00 + + total cpu time spent up to now is 1021.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 5.074E-04 0.000E+00 + + total cpu time spent up to now is 1078.2 secs + + total energy = -1462.99060905 Ry + estimated scf accuracy < 0.00145609 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-06, avg # of iterations = 1.0 + + negative rho (up, down): 6.570E-04 0.000E+00 + + total cpu time spent up to now is 1111.4 secs + + total energy = -1462.99041970 Ry + estimated scf accuracy < 0.00064947 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.70E-07, avg # of iterations = 3.3 + + negative rho (up, down): 6.488E-04 0.000E+00 + + total cpu time spent up to now is 1150.3 secs + + total energy = -1462.99055460 Ry + estimated scf accuracy < 0.00006095 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.35E-08, avg # of iterations = 8.7 + + negative rho (up, down): 6.437E-04 0.000E+00 + + total cpu time spent up to now is 1195.6 secs + + total energy = -1462.99056188 Ry + estimated scf accuracy < 0.00001475 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.29E-08, avg # of iterations = 5.3 + + negative rho (up, down): 6.523E-04 0.000E+00 + + total cpu time spent up to now is 1234.2 secs + + total energy = -1462.99056363 Ry + estimated scf accuracy < 0.00000585 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.13E-09, avg # of iterations = 4.7 + + negative rho (up, down): 6.422E-04 0.000E+00 + + total cpu time spent up to now is 1272.4 secs + + total energy = -1462.99056440 Ry + estimated scf accuracy < 0.00000072 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-10, avg # of iterations = 9.7 + + negative rho (up, down): 6.388E-04 0.000E+00 + + total cpu time spent up to now is 1317.5 secs + + total energy = -1462.99056463 Ry + estimated scf accuracy < 0.00000132 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.641E-04 0.000E+00 + + total cpu time spent up to now is 1351.4 secs + + total energy = -1462.99056418 Ry + estimated scf accuracy < 0.00000120 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-10, avg # of iterations = 4.7 + + negative rho (up, down): 5.473E-04 0.000E+00 + + total cpu time spent up to now is 1392.3 secs + + total energy = -1462.99056461 Ry + estimated scf accuracy < 0.00000189 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.411E-04 0.000E+00 + + total cpu time spent up to now is 1424.7 secs + + total energy = -1462.99056441 Ry + estimated scf accuracy < 0.00000135 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.141E-04 0.000E+00 + + total cpu time spent up to now is 1460.7 secs + + total energy = -1462.99056446 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 8.3 + + negative rho (up, down): 5.042E-04 0.000E+00 + + total cpu time spent up to now is 1508.1 secs + + total energy = -1462.99056452 Ry + estimated scf accuracy < 0.00000057 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 1.7 + + negative rho (up, down): 5.019E-04 0.000E+00 + + total cpu time spent up to now is 1542.8 secs + + total energy = -1462.99056452 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.969E-04 0.000E+00 + + total cpu time spent up to now is 1575.9 secs + + total energy = -1462.99056449 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 4.0 + + negative rho (up, down): 4.843E-04 0.000E+00 + + total cpu time spent up to now is 1605.7 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.4592 -11.0594 -9.6472 -9.6119 -9.1850 -8.7577 -8.6905 -8.2450 + -8.0932 -7.8500 -7.4892 -7.3604 -7.1989 -6.9229 -6.8848 -6.5925 + -6.4402 -6.3313 -5.8768 -5.6802 -5.4665 -5.3072 -4.9578 -4.9345 + -4.4754 -4.4354 -4.2044 -4.1193 -3.8207 -3.7208 -3.6407 -2.9774 + -2.9194 -2.8786 -2.8016 -2.5464 -2.4922 -2.4616 -2.3267 -2.1661 + -2.0206 -1.9593 -1.7867 -1.5621 -1.3804 -1.3369 -1.2149 -1.1421 + -1.0394 -0.9405 -0.7058 -0.6478 -0.4716 -0.4062 -0.1849 -0.0765 + -0.0292 0.0039 0.0737 0.1829 0.3193 0.3307 0.5296 0.6928 + 0.8475 0.8785 0.9349 1.0636 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.4592 -10.8207 -10.3321 -9.3965 -9.0364 -8.8892 -8.5515 -8.4680 + -8.0828 -7.7541 -7.6750 -7.3123 -7.0474 -6.8508 -6.6027 -6.3016 + -6.2108 -6.1140 -5.8903 -5.7617 -5.5047 -5.2368 -5.0608 -4.7494 + -4.6329 -4.4362 -4.1477 -4.0299 -3.9991 -3.7639 -3.6816 -3.4741 + -3.4442 -3.3180 -3.1810 -2.9499 -2.7127 -2.5500 -2.2288 -2.1081 + -1.9156 -1.9109 -1.8511 -1.7344 -1.5775 -1.3721 -1.1972 -1.0849 + -1.0607 -0.8262 -0.6927 -0.5102 -0.4148 -0.2928 -0.2658 -0.1483 + -0.0058 0.2204 0.2483 0.3766 0.6552 0.6882 0.7857 0.8641 + 1.0960 1.1818 1.2474 1.4687 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.4592 -10.5810 -10.1342 -10.0555 -9.6238 -8.7692 -8.4888 -8.1740 + -8.0324 -7.5537 -7.4845 -7.0508 -6.8736 -6.7528 -6.4380 -6.3276 + -6.0002 -5.8920 -5.8399 -5.6414 -5.5404 -5.3645 -5.2993 -5.1591 + -5.0461 -4.8748 -4.5885 -4.3032 -3.7814 -3.7213 -3.6522 -3.4172 + -3.2617 -3.0811 -2.9281 -2.8593 -2.8152 -2.7991 -2.6770 -2.3702 + -2.3159 -2.1487 -1.8531 -1.5549 -1.5258 -1.2808 -1.2510 -0.8955 + -0.8269 -0.8164 -0.5091 -0.4936 -0.3244 -0.1602 -0.1143 -0.0720 + -0.0057 0.0952 0.2740 0.4510 0.6106 0.6533 0.8796 1.0608 + 1.2003 1.3728 1.3866 1.5281 + + the Fermi energy is 0.0856 ev + +! total energy = -1462.99056449 Ry + total all-electron energy = -17632.977594 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.01945113 Ry + internal energy E=F+TS = -1462.97111336 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1900.19038613 Ry + hartree contribution = 978.77540023 Ry + xc contribution = -100.11964482 Ry + ewald contribution = 816.73775873 Ry + one-center paw contrib. = -1258.17424137 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 4.843E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00020824 0.00020824 -0.00604690 + atom 2 type 1 force = 0.00209511 0.00000000 -0.00585954 + atom 3 type 1 force = -0.00020824 -0.00020824 -0.00604690 + atom 4 type 1 force = 0.00020824 0.00020824 -0.00604690 + atom 5 type 1 force = -0.00209511 -0.00000000 -0.00585954 + atom 6 type 1 force = 0.00020824 -0.00020824 -0.00604690 + atom 7 type 1 force = 0.00000000 -0.00209511 -0.00585954 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00500270 + atom 9 type 1 force = -0.00000000 0.00209511 -0.00585954 + atom 10 type 1 force = 0.00000000 0.00155874 -0.03338495 + atom 11 type 1 force = 0.00000000 -0.00155874 -0.03338495 + atom 12 type 1 force = 0.00000000 0.00000000 -0.03320076 + atom 13 type 1 force = -0.00087675 -0.00087675 -0.03151042 + atom 14 type 1 force = -0.00087675 0.00087675 -0.03151042 + atom 15 type 1 force = 0.00155874 0.00000000 -0.03338495 + atom 16 type 1 force = 0.00087675 -0.00087675 -0.03151042 + atom 17 type 1 force = 0.00087675 0.00087675 -0.03151042 + atom 18 type 1 force = -0.00155874 0.00000000 -0.03338495 + atom 19 type 1 force = 0.00273918 -0.00273918 0.00354010 + atom 20 type 1 force = -0.00060238 0.00000000 0.00615058 + atom 21 type 1 force = 0.00273918 0.00273918 0.00354010 + atom 22 type 1 force = -0.00273918 -0.00273918 0.00354010 + atom 23 type 1 force = 0.00060238 0.00000000 0.00615058 + atom 24 type 1 force = -0.00273918 0.00273918 0.00354010 + atom 25 type 1 force = 0.00000000 0.00060238 0.00615058 + atom 26 type 1 force = 0.00000000 0.00000000 0.00341204 + atom 27 type 1 force = 0.00000000 -0.00060238 0.00615058 + atom 28 type 1 force = 0.00000000 -0.00272175 0.03287149 + atom 29 type 1 force = 0.00000000 0.00272175 0.03287149 + atom 30 type 1 force = 0.00000000 0.00000000 0.03578354 + atom 31 type 1 force = -0.00109243 -0.00109243 0.03127786 + atom 32 type 1 force = -0.00109243 0.00109243 0.03127786 + atom 33 type 1 force = -0.00272175 0.00000000 0.03287149 + atom 34 type 1 force = 0.00109243 -0.00109243 0.03127786 + atom 35 type 1 force = 0.00109243 0.00109243 0.03127786 + atom 36 type 1 force = 0.00272175 0.00000000 0.03287149 + atom 37 type 2 force = 0.00000000 0.00000000 0.01085503 + + Total force = 0.099737 Total SCF correction = 0.000107 + Energy error = 1.3E-02 Ry + Gradient error = 3.6E-02 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1462.9771857900 Ry + energy new = -1462.9905644899 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0690626370 bohr + new conv_thr = 0.0000000358 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0023291553 -0.0023291553 1.3261933938 +Al 0.0024056468 0.9999999968 1.3379798981 +Al 0.0023291553 2.0023291491 1.3261897981 +Al 0.9976708416 -0.0023291553 1.3261897981 +Al 0.9975943501 0.9999999968 1.3379789394 +Al 0.9976708416 2.0023291491 1.3261888394 +Al 1.9999999938 -0.0024056468 1.3379798981 +Al 1.9999999938 0.9999999968 1.3241120578 +Al 1.9999999938 2.0024056406 1.3379789394 +Al 0.4999999984 0.5040984389 1.9823276868 +Al 0.4999999984 1.4959015549 1.9823264988 +Al 0.4999999984 2.4999999922 1.9604817136 +Al 1.4828899895 0.4828899926 1.9638979826 +Al 1.4828899895 1.5171100012 1.9639002401 +Al 1.5040984358 2.4999999922 1.9823264988 +Al 2.5171099981 0.4828899926 1.9638991706 +Al 2.5171099981 1.5171100012 1.9638979826 +Al 2.4959015518 2.4999999922 1.9823276868 +O 1.9999999985 0.9999999992 2.0555820143 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.778E-04 0.000E+00 + + total cpu time spent up to now is 1632.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.0 + + negative rho (up, down): 4.896E-04 0.000E+00 + + total cpu time spent up to now is 1695.3 secs + + total energy = -1463.00918592 Ry + estimated scf accuracy < 0.00351600 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-06, avg # of iterations = 1.0 + + negative rho (up, down): 6.491E-04 0.000E+00 + + total cpu time spent up to now is 1728.2 secs + + total energy = -1463.00885599 Ry + estimated scf accuracy < 0.00140299 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-06, avg # of iterations = 2.7 + + negative rho (up, down): 6.926E-04 0.000E+00 + + total cpu time spent up to now is 1767.5 secs + + total energy = -1463.00910554 Ry + estimated scf accuracy < 0.00007605 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.67E-08, avg # of iterations = 9.7 + + negative rho (up, down): 6.958E-04 0.000E+00 + + total cpu time spent up to now is 1804.4 secs + + total energy = -1463.00912153 Ry + estimated scf accuracy < 0.00003158 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.77E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.985E-04 0.000E+00 + + total cpu time spent up to now is 1830.4 secs + + total energy = -1463.00912477 Ry + estimated scf accuracy < 0.00000516 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.53E-09, avg # of iterations = 7.7 + + negative rho (up, down): 6.807E-04 0.000E+00 + + total cpu time spent up to now is 1861.1 secs + + total energy = -1463.00912575 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-10, avg # of iterations = 10.7 + + negative rho (up, down): 6.851E-04 0.000E+00 + + total cpu time spent up to now is 1898.9 secs + + total energy = -1463.00912630 Ry + estimated scf accuracy < 0.00000258 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.679E-04 0.000E+00 + + total cpu time spent up to now is 1922.9 secs + + total energy = -1463.00912499 Ry + estimated scf accuracy < 0.00000297 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-10, avg # of iterations = 5.7 + + negative rho (up, down): 5.572E-04 0.000E+00 + + total cpu time spent up to now is 1954.5 secs + + total energy = -1463.00912575 Ry + estimated scf accuracy < 0.00000062 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-10, avg # of iterations = 1.3 + + negative rho (up, down): 5.394E-04 0.000E+00 + + total cpu time spent up to now is 1978.6 secs + + total energy = -1463.00912584 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.01E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.827E-04 0.000E+00 + + total cpu time spent up to now is 2001.2 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.4412 -11.0199 -9.6044 -9.5737 -9.1679 -8.7204 -8.6489 -8.2083 + -8.0772 -7.8329 -7.4620 -7.3426 -7.1625 -6.9001 -6.8848 -6.5773 + -6.4242 -6.2994 -5.8576 -5.6667 -5.4674 -5.3047 -4.9417 -4.9180 + -4.4655 -4.4313 -4.1805 -4.0900 -3.8099 -3.7214 -3.6475 -2.9596 + -2.9125 -2.8479 -2.7711 -2.5336 -2.4553 -2.4452 -2.3058 -2.1585 + -2.0083 -1.9605 -1.7809 -1.5343 -1.4029 -1.3413 -1.2246 -1.1260 + -1.0063 -0.9482 -0.6892 -0.6386 -0.4605 -0.3856 -0.1872 -0.0768 + -0.0453 0.0066 0.0681 0.1913 0.3186 0.3473 0.5473 0.6946 + 0.8245 0.8771 0.9217 1.0603 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.4412 -10.7811 -10.2917 -9.3559 -9.0133 -8.8566 -8.5317 -8.4329 + -8.0503 -7.7269 -7.6537 -7.2893 -7.0293 -6.8351 -6.6037 -6.2829 + -6.1848 -6.1117 -5.8585 -5.7345 -5.4875 -5.2193 -5.0519 -4.7269 + -4.6233 -4.4074 -4.1389 -4.0062 -3.9824 -3.7367 -3.6574 -3.4857 + -3.4305 -3.2974 -3.1744 -2.9625 -2.6947 -2.5342 -2.2179 -2.0964 + -1.9100 -1.9043 -1.8284 -1.7271 -1.5731 -1.3683 -1.1957 -1.0991 + -1.0832 -0.8287 -0.7104 -0.5173 -0.3878 -0.2797 -0.2494 -0.1434 + -0.0044 0.2185 0.2446 0.3643 0.6538 0.6867 0.7769 0.8890 + 1.0913 1.1789 1.2355 1.5005 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.4412 -10.5411 -10.0914 -10.0176 -9.5834 -8.7545 -8.4754 -8.1562 + -8.0161 -7.5239 -7.4548 -7.0130 -6.8471 -6.7191 -6.4086 -6.3267 + -5.9787 -5.8858 -5.8433 -5.6117 -5.5107 -5.3520 -5.2802 -5.1189 + -5.0321 -4.8517 -4.5696 -4.2872 -3.7502 -3.7028 -3.6352 -3.4000 + -3.2813 -3.0792 -2.9152 -2.8623 -2.8016 -2.7986 -2.6933 -2.3729 + -2.3137 -2.1551 -1.8222 -1.5569 -1.5272 -1.2545 -1.2492 -0.9230 + -0.8097 -0.7909 -0.5318 -0.4821 -0.3469 -0.1193 -0.0920 -0.0394 + -0.0206 0.0807 0.2540 0.4531 0.5926 0.6582 0.8735 1.0614 + 1.2074 1.3641 1.4015 1.5303 + + the Fermi energy is 0.0894 ev + +! total energy = -1463.00912581 Ry + total all-electron energy = -17632.996155 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.02150339 Ry + internal energy E=F+TS = -1462.98762242 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1890.51852123 Ry + hartree contribution = 973.93482256 Ry + xc contribution = -100.02820607 Ry + ewald contribution = 811.78056901 Ry + one-center paw contrib. = -1258.15628669 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 4.827E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00022678 0.00022678 -0.00623817 + atom 2 type 1 force = 0.00218687 -0.00000000 -0.00595210 + atom 3 type 1 force = -0.00022678 -0.00022678 -0.00623817 + atom 4 type 1 force = 0.00022678 0.00022678 -0.00623817 + atom 5 type 1 force = -0.00218687 -0.00000000 -0.00595210 + atom 6 type 1 force = 0.00022678 -0.00022678 -0.00623817 + atom 7 type 1 force = -0.00000000 -0.00218687 -0.00595210 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00500020 + atom 9 type 1 force = 0.00000000 0.00218687 -0.00595210 + atom 10 type 1 force = 0.00000000 0.00168706 -0.03165345 + atom 11 type 1 force = 0.00000000 -0.00168706 -0.03165345 + atom 12 type 1 force = 0.00000000 0.00000000 -0.03233519 + atom 13 type 1 force = -0.00091342 -0.00091342 -0.02991941 + atom 14 type 1 force = -0.00091342 0.00091342 -0.02991941 + atom 15 type 1 force = 0.00168706 0.00000000 -0.03165345 + atom 16 type 1 force = 0.00091342 -0.00091342 -0.02991941 + atom 17 type 1 force = 0.00091342 0.00091342 -0.02991941 + atom 18 type 1 force = -0.00168706 0.00000000 -0.03165345 + atom 19 type 1 force = 0.00222903 -0.00222903 0.00533835 + atom 20 type 1 force = -0.00020195 0.00000000 0.00748340 + atom 21 type 1 force = 0.00222903 0.00222903 0.00533835 + atom 22 type 1 force = -0.00222903 -0.00222903 0.00533835 + atom 23 type 1 force = 0.00020195 0.00000000 0.00748340 + atom 24 type 1 force = -0.00222903 0.00222903 0.00533835 + atom 25 type 1 force = -0.00000000 0.00020195 0.00748340 + atom 26 type 1 force = 0.00000000 0.00000000 0.00570492 + atom 27 type 1 force = 0.00000000 -0.00020195 0.00748340 + atom 28 type 1 force = 0.00000000 -0.00210575 0.02981410 + atom 29 type 1 force = 0.00000000 0.00210575 0.02981410 + atom 30 type 1 force = 0.00000000 0.00000000 0.03225237 + atom 31 type 1 force = -0.00104487 -0.00104487 0.02833885 + atom 32 type 1 force = -0.00104487 0.00104487 0.02833885 + atom 33 type 1 force = -0.00210575 0.00000000 0.02981410 + atom 34 type 1 force = 0.00104487 -0.00104487 0.02833885 + atom 35 type 1 force = 0.00104487 0.00104487 0.02833885 + atom 36 type 1 force = 0.00210575 0.00000000 0.02981410 + atom 37 type 2 force = 0.00000000 0.00000000 0.01053185 + + Total force = 0.091411 Total SCF correction = 0.000160 + Energy error = 1.9E-02 Ry + Gradient error = 3.2E-02 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1462.9905644899 Ry + energy new = -1463.0091258124 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1035939554 bohr + new conv_thr = 0.0000000323 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0028486332 -0.0028486332 1.3337823950 +Al 0.0027616027 0.9999999968 1.3468032675 +Al 0.0028486332 2.0028486270 1.3337787993 +Al 0.9971513637 -0.0028486332 1.3337787993 +Al 0.9972383942 0.9999999968 1.3468023088 +Al 0.9971513637 2.0028486270 1.3337778406 +Al 1.9999999938 -0.0027616027 1.3468032675 +Al 1.9999999938 0.9999999968 1.3309978399 +Al 1.9999999938 2.0027615966 1.3468023088 +Al 0.4999999984 0.5034892721 1.9995884239 +Al 0.4999999984 1.4965107217 1.9995872359 +Al 0.4999999984 2.4999999922 1.9796856513 +Al 1.4813296875 0.4813296906 1.9800205923 +Al 1.4813296875 1.5186703032 1.9800228498 +Al 1.5034892690 2.4999999922 1.9995872359 +Al 2.5186703001 0.4813296906 1.9800217803 +Al 2.5186703001 1.5186703032 1.9800205923 +Al 2.4965107186 2.4999999922 1.9995884239 +O 1.9999999985 0.9999999992 2.0629582052 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.699E-04 0.000E+00 + + total cpu time spent up to now is 2023.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 17.3 + + negative rho (up, down): 5.907E-04 0.000E+00 + + total cpu time spent up to now is 2079.6 secs + + total energy = -1463.03518222 Ry + estimated scf accuracy < 0.01045427 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.17E-06, avg # of iterations = 4.0 + + negative rho (up, down): 9.286E-04 0.000E+00 + + total cpu time spent up to now is 2105.3 secs + + total energy = -1463.03458363 Ry + estimated scf accuracy < 0.00348619 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.06E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.013E-03 0.000E+00 + + total cpu time spent up to now is 2131.1 secs + + total energy = -1463.03505774 Ry + estimated scf accuracy < 0.00003273 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 2.87E-08, avg # of iterations = 15.7 + + negative rho (up, down): 9.651E-04 0.000E+00 + + total cpu time spent up to now is 2178.7 secs + + total energy = -1463.03511134 Ry + estimated scf accuracy < 0.00015276 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-08, avg # of iterations = 3.3 + + negative rho (up, down): 8.769E-04 0.000E+00 + + total cpu time spent up to now is 2205.3 secs + + total energy = -1463.03511744 Ry + estimated scf accuracy < 0.00001703 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.49E-08, avg # of iterations = 2.7 + + negative rho (up, down): 7.962E-04 0.000E+00 + + total cpu time spent up to now is 2232.8 secs + + total energy = -1463.03511748 Ry + estimated scf accuracy < 0.00000261 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-09, avg # of iterations = 10.0 + + negative rho (up, down): 7.234E-04 0.000E+00 + + total cpu time spent up to now is 2284.0 secs + + total energy = -1463.03511830 Ry + estimated scf accuracy < 0.00000209 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-09, avg # of iterations = 1.7 + + negative rho (up, down): 5.530E-04 0.000E+00 + + total cpu time spent up to now is 2320.9 secs + + total energy = -1463.03511749 Ry + estimated scf accuracy < 0.00000260 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-09, avg # of iterations = 1.7 + + negative rho (up, down): 5.520E-04 0.000E+00 + + total cpu time spent up to now is 2357.7 secs + + total energy = -1463.03511762 Ry + estimated scf accuracy < 0.00000063 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.49E-10, avg # of iterations = 1.7 + + negative rho (up, down): 5.034E-04 0.000E+00 + + total cpu time spent up to now is 2393.1 secs + + total energy = -1463.03511763 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.59E-10, avg # of iterations = 6.0 + + negative rho (up, down): 4.782E-04 0.000E+00 + + total cpu time spent up to now is 2427.2 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.4065 -10.9581 -9.5409 -9.5133 -9.1492 -8.6612 -8.5873 -8.1511 + -8.0517 -7.8067 -7.4248 -7.3140 -7.1083 -6.8821 -6.8664 -6.5568 + -6.3976 -6.2551 -5.8282 -5.6461 -5.4691 -5.3005 -4.9228 -4.8986 + -4.4537 -4.4273 -4.1438 -4.0377 -3.7951 -3.7298 -3.6479 -2.9451 + -2.9040 -2.7903 -2.7204 -2.5231 -2.4248 -2.4033 -2.2675 -2.1488 + -1.9851 -1.9583 -1.7708 -1.5041 -1.4357 -1.3334 -1.2402 -1.1102 + -0.9659 -0.9525 -0.6711 -0.6254 -0.4494 -0.3609 -0.1916 -0.0872 + -0.0798 0.0171 0.0601 0.2138 0.3028 0.3868 0.5794 0.6957 + 0.7953 0.8518 0.9236 1.0569 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.4065 -10.7192 -10.2292 -9.2937 -8.9871 -8.8041 -8.5094 -8.3764 + -7.9999 -7.6846 -7.6193 -7.2548 -6.9978 -6.8143 -6.6031 -6.2609 + -6.1525 -6.1031 -5.8126 -5.6919 -5.4613 -5.1973 -5.0357 -4.6879 + -4.6119 -4.3606 -4.1301 -3.9687 -3.9623 -3.6964 -3.6243 -3.5090 + -3.3995 -3.2614 -3.1628 -2.9825 -2.6725 -2.5163 -2.2082 -2.0841 + -1.9046 -1.8899 -1.7973 -1.7173 -1.5632 -1.3656 -1.1941 -1.1230 + -1.1081 -0.8344 -0.7351 -0.5343 -0.3539 -0.2495 -0.2277 -0.1394 + 0.0027 0.2118 0.2382 0.3531 0.6396 0.6893 0.7648 0.9336 + 1.0692 1.1831 1.2185 1.5163 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.4065 -10.4792 -10.0279 -9.9561 -9.5211 -8.7377 -8.4578 -8.1357 + -7.9915 -7.4800 -7.4122 -6.9541 -6.8039 -6.6679 -6.3589 -6.3223 + -5.9462 -5.8769 -5.8465 -5.5659 -5.4596 -5.3307 -5.2608 -5.0577 + -5.0147 -4.8124 -4.5472 -4.2677 -3.7080 -3.6809 -3.6064 -3.3825 + -3.3114 -3.0792 -2.9129 -2.8667 -2.7837 -2.7752 -2.7168 -2.3800 + -2.3070 -2.1650 -1.7791 -1.5577 -1.5272 -1.2476 -1.2166 -0.9657 + -0.7913 -0.7520 -0.5657 -0.4632 -0.3768 -0.0777 -0.0558 -0.0215 + -0.0041 0.0777 0.2244 0.4588 0.5666 0.6614 0.8640 1.0618 + 1.2077 1.3493 1.4188 1.5412 + + the Fermi energy is 0.0953 ev + +! total energy = -1463.03511766 Ry + total all-electron energy = -17633.022147 Ry + estimated scf accuracy < 0.00000003 Ry + smearing contrib. (-TS) = -0.02401277 Ry + internal energy E=F+TS = -1463.01110489 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1875.48699625 Ry + hartree contribution = 966.41613265 Ry + xc contribution = -99.89331909 Ry + ewald contribution = 804.08326253 Ry + one-center paw contrib. = -1258.13018474 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 4.782E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00024020 0.00024020 -0.00648999 + atom 2 type 1 force = 0.00230716 0.00000000 -0.00607063 + atom 3 type 1 force = -0.00024020 -0.00024020 -0.00648999 + atom 4 type 1 force = 0.00024020 0.00024020 -0.00648999 + atom 5 type 1 force = -0.00230716 -0.00000000 -0.00607063 + atom 6 type 1 force = 0.00024020 -0.00024020 -0.00648999 + atom 7 type 1 force = 0.00000000 -0.00230716 -0.00607063 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00500872 + atom 9 type 1 force = -0.00000000 0.00230716 -0.00607063 + atom 10 type 1 force = 0.00000000 0.00175352 -0.02810252 + atom 11 type 1 force = 0.00000000 -0.00175352 -0.02810252 + atom 12 type 1 force = 0.00000000 0.00000000 -0.02952315 + atom 13 type 1 force = -0.00090407 -0.00090407 -0.02658060 + atom 14 type 1 force = -0.00090407 0.00090407 -0.02658060 + atom 15 type 1 force = 0.00175352 0.00000000 -0.02810252 + atom 16 type 1 force = 0.00090407 -0.00090407 -0.02658060 + atom 17 type 1 force = 0.00090407 0.00090407 -0.02658060 + atom 18 type 1 force = -0.00175352 0.00000000 -0.02810252 + atom 19 type 1 force = 0.00197312 -0.00197312 0.00560426 + atom 20 type 1 force = 0.00009854 0.00000000 0.00709859 + atom 21 type 1 force = 0.00197312 0.00197312 0.00560426 + atom 22 type 1 force = -0.00197312 -0.00197312 0.00560426 + atom 23 type 1 force = -0.00009854 0.00000000 0.00709859 + atom 24 type 1 force = -0.00197312 0.00197312 0.00560426 + atom 25 type 1 force = 0.00000000 -0.00009854 0.00709859 + atom 26 type 1 force = 0.00000000 0.00000000 0.00726290 + atom 27 type 1 force = 0.00000000 0.00009854 0.00709859 + atom 28 type 1 force = 0.00000000 -0.00159926 0.02651567 + atom 29 type 1 force = 0.00000000 0.00159926 0.02651567 + atom 30 type 1 force = 0.00000000 0.00000000 0.02793763 + atom 31 type 1 force = -0.00041972 -0.00041972 0.02533184 + atom 32 type 1 force = -0.00041972 0.00041972 0.02533184 + atom 33 type 1 force = -0.00159926 0.00000000 0.02651567 + atom 34 type 1 force = 0.00041972 -0.00041972 0.02533184 + atom 35 type 1 force = 0.00041972 0.00041972 0.02533184 + atom 36 type 1 force = 0.00159926 0.00000000 0.02651567 + atom 37 type 2 force = 0.00000000 0.00000000 0.01010482 + + Total force = 0.081759 Total SCF correction = 0.000229 + Energy error = 2.6E-02 Ry + Gradient error = 2.8E-02 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1463.0091258124 Ry + energy new = -1463.0351176626 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1553909332 bohr + new conv_thr = 0.0000000279 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0035357929 -0.0035357929 1.3461390658 +Al 0.0034655040 0.9999999968 1.3608670990 +Al 0.0035357929 2.0035357868 1.3461354701 +Al 0.9964642040 -0.0035357929 1.3461354701 +Al 0.9965344929 0.9999999968 1.3608661403 +Al 0.9964642040 2.0035357868 1.3461345114 +Al 1.9999999938 -0.0034655040 1.3608670990 +Al 1.9999999938 0.9999999968 1.3426906105 +Al 1.9999999938 2.0034654978 1.3608661403 +Al 0.4999999984 0.5027484855 2.0256757499 +Al 0.4999999984 1.4972515083 2.0256745619 +Al 0.4999999984 2.4999999922 2.0084915577 +Al 1.4790479253 0.4790479284 2.0044016078 +Al 1.4790479253 1.5209520654 2.0044038653 +Al 1.5027484824 2.4999999922 2.0256745619 +Al 2.5209520624 0.4790479284 2.0044027958 +Al 2.5209520624 1.5209520654 2.0044016078 +Al 2.4972515052 2.4999999922 2.0256757499 +O 1.9999999985 0.9999999992 2.0745389277 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.579E-04 0.000E+00 + + total cpu time spent up to now is 2454.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 19.7 + + negative rho (up, down): 5.141E-04 0.000E+00 + + total cpu time spent up to now is 2544.3 secs + + total energy = -1463.06958901 Ry + estimated scf accuracy < 0.02496127 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.19E-05, avg # of iterations = 1.0 + + negative rho (up, down): 8.811E-04 0.000E+00 + + total cpu time spent up to now is 2578.2 secs + + total energy = -1463.06843526 Ry + estimated scf accuracy < 0.00775008 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.80E-06, avg # of iterations = 3.0 + + negative rho (up, down): 1.208E-03 0.000E+00 + + total cpu time spent up to now is 2615.7 secs + + total energy = -1463.06931462 Ry + estimated scf accuracy < 0.00007968 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 6.99E-08, avg # of iterations = 13.0 + + negative rho (up, down): 1.140E-03 0.000E+00 + + total cpu time spent up to now is 2666.2 secs + + total energy = -1463.06949793 Ry + estimated scf accuracy < 0.00061440 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.99E-08, avg # of iterations = 2.7 + + negative rho (up, down): 9.401E-04 0.000E+00 + + total cpu time spent up to now is 2693.1 secs + + total energy = -1463.06948297 Ry + estimated scf accuracy < 0.00014917 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.99E-08, avg # of iterations = 7.0 + + negative rho (up, down): 8.298E-04 0.000E+00 + + total cpu time spent up to now is 2722.9 secs + + total energy = -1463.06950354 Ry + estimated scf accuracy < 0.00000401 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 3.52E-09, avg # of iterations = 10.0 + + negative rho (up, down): 7.562E-04 0.000E+00 + + total cpu time spent up to now is 2757.0 secs + + total energy = -1463.06950360 Ry + estimated scf accuracy < 0.00000700 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.52E-09, avg # of iterations = 2.0 + + negative rho (up, down): 6.183E-04 0.000E+00 + + total cpu time spent up to now is 2782.1 secs + + total energy = -1463.06950358 Ry + estimated scf accuracy < 0.00000105 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.19E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.531E-04 0.000E+00 + + total cpu time spent up to now is 2806.6 secs + + total energy = -1463.06950347 Ry + estimated scf accuracy < 0.00000099 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.66E-10, avg # of iterations = 1.7 + + negative rho (up, down): 5.018E-04 0.000E+00 + + total cpu time spent up to now is 2831.2 secs + + total energy = -1463.06950338 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.06E-10, avg # of iterations = 6.3 + + negative rho (up, down): 4.882E-04 0.000E+00 + + total cpu time spent up to now is 2861.2 secs + + total energy = -1463.06950348 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.93E-11, avg # of iterations = 3.0 + + negative rho (up, down): 4.731E-04 0.000E+00 + + total cpu time spent up to now is 2883.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.3532 -10.8631 -9.4443 -9.4212 -9.1198 -8.5710 -8.4947 -8.0648 + -8.0123 -7.7639 -7.3691 -7.2713 -7.0311 -6.8666 -6.8137 -6.5255 + -6.3540 -6.1901 -5.7820 -5.6122 -5.4683 -5.2902 -4.8941 -4.8704 + -4.4363 -4.4189 -4.0903 -3.9521 -3.7764 -3.7475 -3.6291 -2.9306 + -2.8913 -2.6933 -2.6400 -2.5251 -2.4054 -2.3332 -2.1904 -2.1298 + -1.9452 -1.9402 -1.7550 -1.4973 -1.4787 -1.2794 -1.2639 -1.0862 + -0.9851 -0.8804 -0.6443 -0.6005 -0.4347 -0.3253 -0.1999 -0.1295 + -0.1174 0.0328 0.0523 0.2494 0.3003 0.4492 0.6331 0.6806 + 0.7807 0.8014 0.9420 1.0560 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.3531 -10.6242 -10.1332 -9.1988 -8.9529 -8.7178 -8.4774 -8.2889 + -7.9247 -7.6228 -7.5630 -7.2008 -6.9487 -6.7812 -6.5971 -6.2291 + -6.1221 -6.0709 -5.7424 -5.6254 -5.4178 -5.1683 -5.0061 -4.6241 + -4.5945 -4.2886 -4.1150 -3.9364 -3.9058 -3.6355 -3.5911 -3.5314 + -3.3492 -3.1982 -3.1374 -3.0099 -2.6393 -2.4889 -2.2095 -2.0663 + -1.8990 -1.8539 -1.7624 -1.6960 -1.5345 -1.3702 -1.1977 -1.1532 + -1.1230 -0.8501 -0.7602 -0.5642 -0.3231 -0.2106 -0.1789 -0.1331 + 0.0312 0.1932 0.2327 0.3567 0.6043 0.7001 0.7549 0.9913 + 1.0340 1.1916 1.2033 1.4766 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.3531 -10.3841 -9.9313 -9.8610 -9.4256 -8.7118 -8.4307 -8.1048 + -7.9537 -7.4144 -7.3479 -6.8634 -6.7398 -6.5898 -6.3092 -6.2821 + -5.8983 -5.8616 -5.8475 -5.5003 -5.3773 -5.2900 -5.2334 -4.9872 + -4.9623 -4.7470 -4.5131 -4.2382 -3.6601 -3.6474 -3.5444 -3.3561 + -3.3560 -3.0806 -2.9359 -2.8714 -2.7686 -2.7370 -2.7080 -2.3920 + -2.2905 -2.1755 -1.7173 -1.5537 -1.5230 -1.2424 -1.1580 -1.0273 + -0.7714 -0.6954 -0.6071 -0.4706 -0.3735 -0.1079 -0.0314 0.0267 + 0.0524 0.1455 0.1839 0.4734 0.5297 0.6658 0.8537 1.0619 + 1.1978 1.3287 1.4326 1.5808 + + the Fermi energy is 0.1059 ev + +! total energy = -1463.06950349 Ry + total all-electron energy = -17633.056533 Ry + estimated scf accuracy < 8.0E-09 Ry + smearing contrib. (-TS) = -0.02630419 Ry + internal energy E=F+TS = -1463.04319930 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1852.63954032 Ry + hartree contribution = 954.99066479 Ry + xc contribution = -99.69449850 Ry + ewald contribution = 792.39312590 Ry + one-center paw contrib. = -1258.09295117 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 4.731E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00025098 0.00025098 -0.00682683 + atom 2 type 1 force = 0.00243610 0.00000000 -0.00620044 + atom 3 type 1 force = -0.00025098 -0.00025098 -0.00682683 + atom 4 type 1 force = 0.00025098 0.00025098 -0.00682683 + atom 5 type 1 force = -0.00243610 0.00000000 -0.00620044 + atom 6 type 1 force = 0.00025098 -0.00025098 -0.00682683 + atom 7 type 1 force = 0.00000000 -0.00243610 -0.00620044 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00497155 + atom 9 type 1 force = 0.00000000 0.00243610 -0.00620044 + atom 10 type 1 force = 0.00000000 0.00175765 -0.02258359 + atom 11 type 1 force = 0.00000000 -0.00175765 -0.02258359 + atom 12 type 1 force = 0.00000000 0.00000000 -0.02491447 + atom 13 type 1 force = -0.00082797 -0.00082797 -0.02139910 + atom 14 type 1 force = -0.00082797 0.00082797 -0.02139910 + atom 15 type 1 force = 0.00175765 0.00000000 -0.02258359 + atom 16 type 1 force = 0.00082797 -0.00082797 -0.02139910 + atom 17 type 1 force = 0.00082797 0.00082797 -0.02139910 + atom 18 type 1 force = -0.00175765 0.00000000 -0.02258359 + atom 19 type 1 force = 0.00157989 -0.00157989 0.00528091 + atom 20 type 1 force = 0.00035790 -0.00000000 0.00594180 + atom 21 type 1 force = 0.00157989 0.00157989 0.00528091 + atom 22 type 1 force = -0.00157989 -0.00157989 0.00528091 + atom 23 type 1 force = -0.00035790 0.00000000 0.00594180 + atom 24 type 1 force = -0.00157989 0.00157989 0.00528091 + atom 25 type 1 force = 0.00000000 -0.00035790 0.00594180 + atom 26 type 1 force = 0.00000000 0.00000000 0.00836567 + atom 27 type 1 force = 0.00000000 0.00035790 0.00594180 + atom 28 type 1 force = 0.00000000 -0.00099211 0.02201159 + atom 29 type 1 force = 0.00000000 0.00099211 0.02201159 + atom 30 type 1 force = 0.00000000 0.00000000 0.02207368 + atom 31 type 1 force = 0.00046495 0.00046495 0.02122516 + atom 32 type 1 force = 0.00046495 -0.00046495 0.02122516 + atom 33 type 1 force = -0.00099211 0.00000000 0.02201159 + atom 34 type 1 force = -0.00046495 0.00046495 0.02122516 + atom 35 type 1 force = -0.00046495 -0.00046495 0.02122516 + atom 36 type 1 force = 0.00099211 0.00000000 0.02201159 + atom 37 type 2 force = 0.00000000 0.00000000 0.00964869 + + Total force = 0.068332 Total SCF correction = 0.000076 + Energy error = 3.4E-02 Ry + Gradient error = 2.2E-02 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1463.0351176626 Ry + energy new = -1463.0695034871 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2330863997 bohr + new conv_thr = 0.0000000221 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0044371184 -0.0044371184 1.3660124434 +Al 0.0047833400 0.9999999968 1.3829785211 +Al 0.0044371184 2.0044371122 1.3660088477 +Al 0.9955628785 -0.0044371184 1.3660088477 +Al 0.9952166569 0.9999999968 1.3829775624 +Al 0.9955628785 2.0044371122 1.3660078890 +Al 1.9999999938 -0.0047833400 1.3829785211 +Al 1.9999999938 0.9999999968 1.3624897040 +Al 1.9999999938 2.0047833338 1.3829775624 +Al 0.4999999984 0.5019201184 2.0653578979 +Al 0.4999999984 1.4980798754 2.0653567099 +Al 0.4999999984 2.4999999922 2.0517004174 +Al 1.4759354836 0.4759354867 2.0415674052 +Al 1.4759354836 1.5240645071 2.0415696627 +Al 1.5019201153 2.4999999922 2.0653567099 +Al 2.5240645040 0.4759354867 2.0415685932 +Al 2.5240645040 1.5240645071 2.0415674052 +Al 2.4980798723 2.4999999922 2.0653578979 +O 1.9999999985 0.9999999992 2.0930970566 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.356E-04 0.000E+00 + + total cpu time spent up to now is 2906.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 6.153E-04 0.000E+00 + + total cpu time spent up to now is 2975.1 secs + + total energy = -1463.11080415 Ry + estimated scf accuracy < 0.05394714 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.73E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.226E-03 0.000E+00 + + total cpu time spent up to now is 2999.6 secs + + total energy = -1463.10852832 Ry + estimated scf accuracy < 0.01635933 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.659E-03 0.000E+00 + + total cpu time spent up to now is 3025.3 secs + + total energy = -1463.11023482 Ry + estimated scf accuracy < 0.00024858 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 2.18E-07, avg # of iterations = 11.7 + + negative rho (up, down): 1.495E-03 0.000E+00 + + total cpu time spent up to now is 3074.2 secs + + total energy = -1463.11067964 Ry + estimated scf accuracy < 0.00146637 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 2.18E-07, avg # of iterations = 8.0 + + negative rho (up, down): 1.129E-03 0.000E+00 + + total cpu time spent up to now is 3108.3 secs + + total energy = -1463.11063153 Ry + estimated scf accuracy < 0.00043571 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.18E-07, avg # of iterations = 6.3 + + negative rho (up, down): 1.051E-03 0.000E+00 + + total cpu time spent up to now is 3138.4 secs + + total energy = -1463.11069537 Ry + estimated scf accuracy < 0.00002283 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.00E-08, avg # of iterations = 6.0 + + negative rho (up, down): 9.351E-04 0.000E+00 + + total cpu time spent up to now is 3165.9 secs + + total energy = -1463.11069618 Ry + estimated scf accuracy < 0.00000884 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.75E-09, avg # of iterations = 3.7 + + negative rho (up, down): 7.472E-04 0.000E+00 + + total cpu time spent up to now is 3193.3 secs + + total energy = -1463.11069605 Ry + estimated scf accuracy < 0.00000104 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 9.15E-10, avg # of iterations = 10.7 + + negative rho (up, down): 6.941E-04 0.000E+00 + + total cpu time spent up to now is 3227.5 secs + + total energy = -1463.11069610 Ry + estimated scf accuracy < 0.00000102 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.91E-10, avg # of iterations = 1.3 + + negative rho (up, down): 5.188E-04 0.000E+00 + + total cpu time spent up to now is 3251.5 secs + + total energy = -1463.11069570 Ry + estimated scf accuracy < 0.00000144 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.91E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.044E-04 0.000E+00 + + total cpu time spent up to now is 3276.2 secs + + total energy = -1463.11069570 Ry + estimated scf accuracy < 0.00000057 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.98E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.972E-04 0.000E+00 + + total cpu time spent up to now is 3300.5 secs + + total energy = -1463.11069570 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 6.3 + + negative rho (up, down): 4.665E-04 0.000E+00 + + total cpu time spent up to now is 3325.5 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.2757 -10.7170 -9.2968 -9.2836 -9.0678 -8.4344 -8.3564 -7.9505 + -7.9379 -7.6907 -7.2863 -7.2085 -6.9477 -6.7977 -6.7308 -6.4778 + -6.2812 -6.0961 -5.7124 -5.5521 -5.4600 -5.2654 -4.8489 -4.8282 + -4.4071 -4.4004 -4.0188 -3.8148 -3.8090 -3.7111 -3.5759 -2.9090 + -2.8699 -2.5603 -2.5322 -2.5156 -2.4021 -2.2416 -2.0885 -2.0501 + -1.9072 -1.8552 -1.7412 -1.5278 -1.5176 -1.2977 -1.1497 -1.0466 + -1.0221 -0.7720 -0.6039 -0.5487 -0.4190 -0.2792 -0.2205 -0.1828 + -0.1705 0.0441 0.0535 0.2456 0.3905 0.5380 0.6248 0.7025 + 0.7474 0.8265 0.9588 1.0027 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.2757 -10.4781 -9.9859 -9.0543 -8.9042 -8.5795 -8.4282 -8.1564 + -7.8147 -7.5338 -7.4705 -7.1156 -6.8758 -6.7245 -6.5769 -6.1820 + -6.0941 -6.0028 -5.6389 -5.5206 -5.3430 -5.1260 -4.9543 -4.5721 + -4.5112 -4.1946 -4.0698 -3.8923 -3.8169 -3.6301 -3.5312 -3.4886 + -3.2786 -3.1081 -3.0756 -3.0241 -2.5885 -2.4446 -2.2375 -2.0369 + -1.8922 -1.7993 -1.7322 -1.6366 -1.4691 -1.3952 -1.2460 -1.1361 + -1.1145 -0.8900 -0.7679 -0.6108 -0.2953 -0.2133 -0.1389 -0.0355 + 0.0981 0.1589 0.2385 0.3968 0.5448 0.7153 0.7541 0.9475 + 1.0726 1.1834 1.2425 1.4111 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.2757 -10.2380 -9.7838 -9.7143 -9.2796 -8.6694 -8.3882 -8.0561 + -7.8959 -7.3180 -7.2521 -6.7237 -6.6477 -6.4750 -6.2716 -6.1664 + -5.8418 -5.8309 -5.8275 -5.4168 -5.2460 -5.2037 -5.1911 -4.9423 + -4.8152 -4.6379 -4.4589 -4.1918 -3.6105 -3.5945 -3.4340 -3.4103 + -3.3137 -3.0841 -2.9809 -2.8787 -2.8031 -2.6984 -2.5912 -2.4133 + -2.2496 -2.1797 -1.6356 -1.5322 -1.5084 -1.2281 -1.1166 -1.0616 + -0.7803 -0.6237 -0.6189 -0.5384 -0.2820 -0.1654 -0.0936 0.0717 + 0.1609 0.2009 0.2800 0.4854 0.5062 0.6726 0.8509 1.0576 + 1.1678 1.3061 1.4402 1.6670 + + the Fermi energy is 0.1246 ev + +! total energy = -1463.11069574 Ry + total all-electron energy = -17633.097725 Ry + estimated scf accuracy < 6.4E-09 Ry + smearing contrib. (-TS) = -0.02639769 Ry + internal energy E=F+TS = -1463.08429805 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1817.81830257 Ry + hartree contribution = 937.59189963 Ry + xc contribution = -99.40449467 Ry + ewald contribution = 774.58793073 Ry + one-center paw contrib. = -1258.04133117 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 4.665E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00023673 0.00023673 -0.00725495 + atom 2 type 1 force = 0.00252213 0.00000000 -0.00628804 + atom 3 type 1 force = -0.00023673 -0.00023673 -0.00725495 + atom 4 type 1 force = 0.00023673 0.00023673 -0.00725495 + atom 5 type 1 force = -0.00252213 0.00000000 -0.00628804 + atom 6 type 1 force = 0.00023673 -0.00023673 -0.00725495 + atom 7 type 1 force = 0.00000000 -0.00252213 -0.00628804 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00481107 + atom 9 type 1 force = 0.00000000 0.00252213 -0.00628804 + atom 10 type 1 force = 0.00000000 0.00162009 -0.01429714 + atom 11 type 1 force = 0.00000000 -0.00162009 -0.01429714 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01765563 + atom 13 type 1 force = -0.00063525 -0.00063525 -0.01367205 + atom 14 type 1 force = -0.00063525 0.00063525 -0.01367205 + atom 15 type 1 force = 0.00162009 0.00000000 -0.01429714 + atom 16 type 1 force = 0.00063525 -0.00063525 -0.01367205 + atom 17 type 1 force = 0.00063525 0.00063525 -0.01367205 + atom 18 type 1 force = -0.00162009 0.00000000 -0.01429714 + atom 19 type 1 force = 0.00090452 -0.00090452 0.00405470 + atom 20 type 1 force = 0.00040303 0.00000000 0.00382501 + atom 21 type 1 force = 0.00090452 0.00090452 0.00405470 + atom 22 type 1 force = -0.00090452 -0.00090452 0.00405470 + atom 23 type 1 force = -0.00040303 -0.00000000 0.00382501 + atom 24 type 1 force = -0.00090452 0.00090452 0.00405470 + atom 25 type 1 force = 0.00000000 -0.00040303 0.00382501 + atom 26 type 1 force = 0.00000000 0.00000000 0.00822143 + atom 27 type 1 force = 0.00000000 0.00040303 0.00382501 + atom 28 type 1 force = -0.00000000 -0.00029556 0.01577903 + atom 29 type 1 force = -0.00000000 0.00029556 0.01577903 + atom 30 type 1 force = 0.00000000 0.00000000 0.01424003 + atom 31 type 1 force = 0.00156413 0.00156413 0.01544949 + atom 32 type 1 force = 0.00156413 -0.00156413 0.01544949 + atom 33 type 1 force = -0.00029556 0.00000000 0.01577903 + atom 34 type 1 force = -0.00156413 0.00156413 0.01544949 + atom 35 type 1 force = -0.00156413 -0.00156413 0.01544949 + atom 36 type 1 force = 0.00029556 -0.00000000 0.01577903 + atom 37 type 2 force = 0.00000000 0.00000000 0.00962103 + + Total force = 0.049649 Total SCF correction = 0.000127 + Energy error = 4.1E-02 Ry + Gradient error = 1.6E-02 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1463.0695034871 Ry + energy new = -1463.1106957420 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.3496295996 bohr + new conv_thr = 0.0000000158 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0054998398 -0.0054998398 1.3978404630 +Al 0.0071216996 0.9999999968 1.4175173249 +Al 0.0054998398 2.0054998336 1.3978368673 +Al 0.9945001571 -0.0054998398 1.3978368673 +Al 0.9928782973 0.9999999968 1.4175163662 +Al 0.9945001571 2.0054998336 1.3978359086 +Al 1.9999999938 -0.0071216996 1.4175173249 +Al 1.9999999938 0.9999999968 1.3960908252 +Al 1.9999999938 2.0071216935 1.4175163662 +Al 0.4999999984 0.5011925923 2.1261957931 +Al 0.4999999984 1.4988074015 2.1261946051 +Al 0.4999999984 2.4999999922 2.1165137070 +Al 1.4721471004 0.4721471035 2.0987329710 +Al 1.4721471004 1.5278528903 2.0987352285 +Al 1.5011925892 2.4999999922 2.1261946051 +Al 2.5278528872 0.4721471035 2.0987341590 +Al 2.5278528872 1.5278528903 2.0987329710 +Al 2.4988073984 2.4999999922 2.1261957931 +O 1.9999999985 0.9999999992 2.1241147636 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.973E-04 0.000E+00 + + total cpu time spent up to now is 3347.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 3 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 6.174E-04 0.000E+00 + + total cpu time spent up to now is 3426.3 secs + + total energy = -1463.14881630 Ry + estimated scf accuracy < 0.10874634 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.54E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.147E-03 0.000E+00 + + total cpu time spent up to now is 3450.2 secs + + total energy = -1463.14453622 Ry + estimated scf accuracy < 0.03253481 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.85E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.716E-03 0.000E+00 + + total cpu time spent up to now is 3475.6 secs + + total energy = -1463.14771754 Ry + estimated scf accuracy < 0.00084613 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.42E-07, avg # of iterations = 15.7 + + negative rho (up, down): 1.497E-03 0.000E+00 + + total cpu time spent up to now is 3520.6 secs + + total energy = -1463.14870569 Ry + estimated scf accuracy < 0.00282101 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.42E-07, avg # of iterations = 3.3 + + negative rho (up, down): 9.740E-04 0.000E+00 + + total cpu time spent up to now is 3545.8 secs + + total energy = -1463.14850436 Ry + estimated scf accuracy < 0.00106798 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.42E-07, avg # of iterations = 5.3 + + negative rho (up, down): 8.863E-04 0.000E+00 + + total cpu time spent up to now is 3574.1 secs + + total energy = -1463.14867145 Ry + estimated scf accuracy < 0.00009088 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.97E-08, avg # of iterations = 6.7 + + negative rho (up, down): 8.396E-04 0.000E+00 + + total cpu time spent up to now is 3603.9 secs + + total energy = -1463.14868015 Ry + estimated scf accuracy < 0.00003582 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.14E-08, avg # of iterations = 3.0 + + negative rho (up, down): 7.381E-04 0.000E+00 + + total cpu time spent up to now is 3629.6 secs + + total energy = -1463.14868330 Ry + estimated scf accuracy < 0.00000365 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 3.21E-09, avg # of iterations = 13.0 + + negative rho (up, down): 6.909E-04 0.000E+00 + + total cpu time spent up to now is 3663.9 secs + + total energy = -1463.14868428 Ry + estimated scf accuracy < 0.00000124 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 3.7 + + negative rho (up, down): 5.517E-04 0.000E+00 + + total cpu time spent up to now is 3690.6 secs + + total energy = -1463.14868415 Ry + estimated scf accuracy < 0.00000132 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.432E-04 0.000E+00 + + total cpu time spent up to now is 3715.7 secs + + total energy = -1463.14868397 Ry + estimated scf accuracy < 0.00000202 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 1.3 + + negative rho (up, down): 5.368E-04 0.000E+00 + + total cpu time spent up to now is 3740.1 secs + + total energy = -1463.14868399 Ry + estimated scf accuracy < 0.00000086 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.51E-10, avg # of iterations = 1.7 + + negative rho (up, down): 4.812E-04 0.000E+00 + + total cpu time spent up to now is 3764.3 secs + + total energy = -1463.14868381 Ry + estimated scf accuracy < 0.00000078 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.80E-10, avg # of iterations = 6.7 + + negative rho (up, down): 4.637E-04 0.000E+00 + + total cpu time spent up to now is 3793.1 secs + + total energy = -1463.14868398 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-10, avg # of iterations = 3.3 + + negative rho (up, down): 4.650E-04 0.000E+00 + + total cpu time spent up to now is 3819.9 secs + + total energy = -1463.14868398 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-10, avg # of iterations = 1.3 + + negative rho (up, down): 4.664E-04 0.000E+00 + + total cpu time spent up to now is 3844.5 secs + + total energy = -1463.14868398 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.72E-11, avg # of iterations = 3.0 + + negative rho (up, down): 4.616E-04 0.000E+00 + + total cpu time spent up to now is 3869.6 secs + + total energy = -1463.14868397 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 2.11E-11, avg # of iterations = 11.7 + + negative rho (up, down): 4.584E-04 0.000E+00 + + total cpu time spent up to now is 3905.8 secs + + total energy = -1463.14868398 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.11E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.577E-04 0.000E+00 + + total cpu time spent up to now is 3929.4 secs + + total energy = -1463.14868398 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.11E-11, avg # of iterations = 3.7 + + negative rho (up, down): 4.565E-04 0.000E+00 + + total cpu time spent up to now is 3950.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.1666 -10.4907 -9.0994 -9.0692 -8.9495 -8.2299 -8.1548 -7.8457 + -7.7607 -7.5512 -7.1642 -7.1154 -6.8804 -6.6075 -6.5971 -6.4028 + -6.1556 -5.9602 -5.6176 -5.4320 -5.4297 -5.2039 -4.7731 -4.7605 + -4.3574 -4.3495 -3.9602 -3.8415 -3.6280 -3.5968 -3.4498 -2.8692 + -2.8291 -2.6149 -2.4468 -2.3136 -2.3010 -2.1180 -2.0108 -1.8284 + -1.8266 -1.7657 -1.7292 -1.5465 -1.4976 -1.3285 -1.0831 -0.9845 + -0.9209 -0.6328 -0.5486 -0.4280 -0.4181 -0.2988 -0.2716 -0.1887 + -0.1702 0.0388 0.0901 0.2509 0.5141 0.5700 0.6268 0.6762 + 0.8718 0.8967 0.9732 1.0427 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.1666 -10.2516 -9.7582 -8.8519 -8.8068 -8.3657 -8.3416 -7.9608 + -7.6551 -7.4045 -7.3160 -6.9800 -6.7763 -6.6174 -6.5169 -6.1106 + -6.0360 -5.9037 -5.5005 -5.3454 -5.2167 -5.0399 -4.8658 -4.5199 + -4.3323 -4.1096 -3.9325 -3.8247 -3.7051 -3.6809 -3.4257 -3.3494 + -3.1888 -3.1185 -2.9030 -2.8775 -2.5081 -2.3679 -2.3040 -1.9822 + -1.8988 -1.7700 -1.6605 -1.5292 -1.4438 -1.3381 -1.3164 -1.0931 + -1.0590 -0.9112 -0.7525 -0.6686 -0.2936 -0.2128 -0.1287 0.1235 + 0.1438 0.2403 0.2775 0.4487 0.5284 0.7140 0.7663 0.8685 + 1.0875 1.1572 1.3190 1.4163 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.1666 -10.0113 -9.5561 -9.4865 -9.0554 -8.5950 -8.3188 -7.9745 + -7.8057 -7.1772 -7.1100 -6.5241 -6.5064 -6.3152 -6.1657 -6.0017 + -5.8091 -5.7547 -5.7236 -5.3189 -5.1197 -5.0364 -5.0249 -4.8637 + -4.5898 -4.4550 -4.3670 -4.1130 -3.5431 -3.5203 -3.5076 -3.2426 + -3.2161 -3.1142 -3.0076 -2.9257 -2.8092 -2.6241 -2.4486 -2.4291 + -2.1582 -2.1415 -1.5534 -1.4673 -1.4482 -1.2275 -1.1903 -0.9132 + -0.8603 -0.6412 -0.5623 -0.5101 -0.2485 -0.1933 -0.0918 0.0072 + 0.2451 0.3211 0.4632 0.5574 0.5621 0.6985 0.8853 1.0312 + 1.1118 1.3025 1.4424 1.5319 + + the Fermi energy is 0.1567 ev + +! total energy = -1463.14868398 Ry + total all-electron energy = -17633.135713 Ry + estimated scf accuracy < 1.5E-09 Ry + smearing contrib. (-TS) = -0.02018625 Ry + internal energy E=F+TS = -1463.12849773 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1764.50342308 Ry + hartree contribution = 910.99574597 Ry + xc contribution = -98.98754361 Ry + ewald contribution = 747.33990073 Ry + one-center paw contrib. = -1257.97317775 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 4.565E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00024505 0.00024505 -0.00742489 + atom 2 type 1 force = 0.00243908 0.00000000 -0.00600707 + atom 3 type 1 force = -0.00024505 -0.00024505 -0.00742489 + atom 4 type 1 force = 0.00024505 0.00024505 -0.00742489 + atom 5 type 1 force = -0.00243908 0.00000000 -0.00600707 + atom 6 type 1 force = 0.00024505 -0.00024505 -0.00742489 + atom 7 type 1 force = 0.00000000 -0.00243908 -0.00600707 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00419897 + atom 9 type 1 force = 0.00000000 0.00243908 -0.00600707 + atom 10 type 1 force = 0.00000000 0.00121042 -0.00231326 + atom 11 type 1 force = 0.00000000 -0.00121042 -0.00231326 + atom 12 type 1 force = 0.00000000 0.00000000 -0.00659442 + atom 13 type 1 force = -0.00040028 -0.00040028 -0.00266569 + atom 14 type 1 force = -0.00040028 0.00040028 -0.00266569 + atom 15 type 1 force = 0.00121042 0.00000000 -0.00231326 + atom 16 type 1 force = 0.00040028 -0.00040028 -0.00266569 + atom 17 type 1 force = 0.00040028 0.00040028 -0.00266569 + atom 18 type 1 force = -0.00121042 0.00000000 -0.00231326 + atom 19 type 1 force = -0.00020844 0.00020844 0.00133397 + atom 20 type 1 force = -0.00010581 -0.00000000 0.00057572 + atom 21 type 1 force = -0.00020844 -0.00020844 0.00133397 + atom 22 type 1 force = 0.00020844 0.00020844 0.00133397 + atom 23 type 1 force = 0.00010581 0.00000000 0.00057572 + atom 24 type 1 force = 0.00020844 -0.00020844 0.00133397 + atom 25 type 1 force = 0.00000000 0.00010581 0.00057572 + atom 26 type 1 force = 0.00000000 0.00000000 0.00566121 + atom 27 type 1 force = 0.00000000 -0.00010581 0.00057572 + atom 28 type 1 force = 0.00000000 0.00048252 0.00703607 + atom 29 type 1 force = 0.00000000 -0.00048252 0.00703607 + atom 30 type 1 force = 0.00000000 0.00000000 0.00397975 + atom 31 type 1 force = 0.00269051 0.00269051 0.00705507 + atom 32 type 1 force = 0.00269051 -0.00269051 0.00705507 + atom 33 type 1 force = 0.00048252 0.00000000 0.00703607 + atom 34 type 1 force = -0.00269051 0.00269051 0.00705507 + atom 35 type 1 force = -0.00269051 -0.00269051 0.00705507 + atom 36 type 1 force = -0.00048252 0.00000000 0.00703607 + atom 37 type 2 force = 0.00000000 0.00000000 0.01079277 + + Total force = 0.025083 Total SCF correction = 0.000042 + Energy error = 3.8E-02 Ry + Gradient error = 1.1E-02 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1463.1106957420 Ry + energy new = -1463.1486839782 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2812881566 bohr + new conv_thr = 0.0000000108 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999939 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999939 0.0000000000 0 0 0 +Al 1.9999999939 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999939 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999939 1.9999999939 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999923 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999923 0.7071067668 0 0 0 +Al 2.4999999923 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999923 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999923 2.4999999923 0.7071067668 0 0 0 +Al 0.0056839035 -0.0056839035 1.4263133202 +Al 0.0093184800 0.9999999968 1.4471437915 +Al 0.0056839035 2.0056838974 1.4263097245 +Al 0.9943160934 -0.0056839035 1.4263097245 +Al 0.9906815169 0.9999999968 1.4471428328 +Al 0.9943160934 2.0056838974 1.4263087658 +Al 1.9999999939 -0.0093184800 1.4471437915 +Al 1.9999999939 0.9999999968 1.4295460280 +Al 1.9999999939 2.0093184739 1.4471428328 +Al 0.4999999984 0.5015500959 2.1778476742 +Al 0.4999999984 1.4984498979 2.1778464862 +Al 0.4999999984 2.4999999923 2.1686580642 +Al 1.4710921564 0.4710921595 2.1475455298 +Al 1.4710921564 1.5289078344 2.1475477873 +Al 1.5015500929 2.4999999923 2.1778464862 +Al 2.5289078313 0.4710921595 2.1475467178 +Al 2.5289078313 1.5289078344 2.1475455298 +Al 2.4984498949 2.4999999923 2.1778476742 +O 1.9999999986 0.9999999992 2.1570042068 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.907E-04 0.000E+00 + + total cpu time spent up to now is 3971.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 3.862E-04 0.000E+00 + + total cpu time spent up to now is 4041.6 secs + + total energy = -1463.15878911 Ry + estimated scf accuracy < 0.06572582 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.77E-05, avg # of iterations = 1.3 + + negative rho (up, down): 4.903E-04 0.000E+00 + + total cpu time spent up to now is 4063.9 secs + + total energy = -1463.15634998 Ry + estimated scf accuracy < 0.02003487 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.76E-05, avg # of iterations = 5.3 + + negative rho (up, down): 7.727E-04 0.000E+00 + + total cpu time spent up to now is 4089.1 secs + + total energy = -1463.15816300 Ry + estimated scf accuracy < 0.00088989 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.81E-07, avg # of iterations = 8.3 + + negative rho (up, down): 7.008E-04 0.000E+00 + + total cpu time spent up to now is 4123.8 secs + + total energy = -1463.15887290 Ry + estimated scf accuracy < 0.00156356 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.81E-07, avg # of iterations = 1.3 + + negative rho (up, down): 5.841E-04 0.000E+00 + + total cpu time spent up to now is 4146.3 secs + + total energy = -1463.15879496 Ry + estimated scf accuracy < 0.00076098 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.68E-07, avg # of iterations = 4.7 + + negative rho (up, down): 4.559E-04 0.000E+00 + + total cpu time spent up to now is 4176.0 secs + + total energy = -1463.15880780 Ry + estimated scf accuracy < 0.00013108 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-07, avg # of iterations = 8.7 + + negative rho (up, down): 4.729E-04 0.000E+00 + + total cpu time spent up to now is 4216.3 secs + + total energy = -1463.15884712 Ry + estimated scf accuracy < 0.00003015 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.64E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.915E-04 0.000E+00 + + total cpu time spent up to now is 4245.9 secs + + total energy = -1463.15884691 Ry + estimated scf accuracy < 0.00001382 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.169E-04 0.000E+00 + + total cpu time spent up to now is 4275.7 secs + + total energy = -1463.15884618 Ry + estimated scf accuracy < 0.00000522 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.58E-09, avg # of iterations = 9.3 + + negative rho (up, down): 5.027E-04 0.000E+00 + + total cpu time spent up to now is 4317.5 secs + + total energy = -1463.15884753 Ry + estimated scf accuracy < 0.00000063 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 5.56E-10, avg # of iterations = 10.3 + + negative rho (up, down): 4.863E-04 0.000E+00 + + total cpu time spent up to now is 4356.1 secs + + total energy = -1463.15884934 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.82E-10, avg # of iterations = 3.0 + + negative rho (up, down): 4.686E-04 0.000E+00 + + total cpu time spent up to now is 4388.5 secs + + total energy = -1463.15884948 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.35E-11, avg # of iterations = 11.7 + + negative rho (up, down): 4.685E-04 0.000E+00 + + total cpu time spent up to now is 4438.2 secs + + total energy = -1463.15884960 Ry + estimated scf accuracy < 0.00000064 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.35E-11, avg # of iterations = 1.3 + + negative rho (up, down): 4.657E-04 0.000E+00 + + total cpu time spent up to now is 4467.8 secs + + total energy = -1463.15884954 Ry + estimated scf accuracy < 0.00000061 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.35E-11, avg # of iterations = 6.3 + + negative rho (up, down): 4.652E-04 0.000E+00 + + total cpu time spent up to now is 4504.5 secs + + total energy = -1463.15884954 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.35E-11, avg # of iterations = 3.3 + + negative rho (up, down): 4.592E-04 0.000E+00 + + total cpu time spent up to now is 4536.4 secs + + total energy = -1463.15884955 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.12E-11, avg # of iterations = 3.7 + + negative rho (up, down): 4.497E-04 0.000E+00 + + total cpu time spent up to now is 4563.4 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.1131 -10.2985 -8.9892 -8.8786 -8.7950 -8.0734 -8.0129 -7.7406 + -7.6337 -7.4057 -7.0768 -7.0452 -6.8243 -6.4789 -6.4332 -6.3410 + -6.0445 -5.8547 -5.5512 -5.3868 -5.3114 -5.1279 -4.7053 -4.6973 + -4.3057 -4.2895 -3.9908 -3.7885 -3.5589 -3.4100 -3.3112 -2.8386 + -2.7886 -2.6548 -2.4874 -2.1530 -2.1047 -2.0219 -1.9476 -1.8291 + -1.7594 -1.7186 -1.6044 -1.4774 -1.4435 -1.2914 -1.1331 -0.9157 + -0.7328 -0.5393 -0.5370 -0.4131 -0.3754 -0.3002 -0.2828 -0.1537 + -0.1373 0.0574 0.1340 0.2860 0.4458 0.5474 0.7486 0.7666 + 0.8369 0.9885 1.0531 1.1205 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.1130 -10.0589 -9.5656 -8.7672 -8.6369 -8.2742 -8.1783 -7.8158 + -7.5311 -7.3136 -7.1772 -6.8678 -6.7033 -6.5255 -6.4325 -6.0477 + -5.9747 -5.8356 -5.4028 -5.1878 -5.1129 -4.9335 -4.7826 -4.4631 + -4.1840 -4.0373 -3.8326 -3.8054 -3.6740 -3.5772 -3.3802 -3.2320 + -3.1306 -3.0716 -2.7474 -2.7052 -2.4442 -2.3628 -2.2906 -1.9504 + -1.9039 -1.7305 -1.6106 -1.5538 -1.3951 -1.3183 -1.2285 -1.0937 + -1.0115 -0.8374 -0.7489 -0.6726 -0.3275 -0.1657 -0.1457 0.1510 + 0.2286 0.3154 0.3872 0.4338 0.6412 0.6930 0.7551 0.8454 + 1.1032 1.1453 1.2609 1.5731 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.1130 -9.8183 -9.3646 -9.2922 -8.8694 -8.5234 -8.2616 -7.9004 + -7.7382 -7.0864 -7.0109 -6.4333 -6.3228 -6.1923 -6.0483 -5.8840 + -5.7626 -5.6556 -5.6299 -5.2414 -5.0503 -4.8646 -4.8564 -4.7787 + -4.4054 -4.2937 -4.2818 -4.0389 -3.5972 -3.4787 -3.4345 -3.2049 + -3.1349 -3.0582 -2.9763 -2.9667 -2.7698 -2.5869 -2.4556 -2.3179 + -2.1182 -2.0091 -1.4976 -1.4148 -1.3599 -1.3016 -1.1420 -0.9305 + -0.7960 -0.6883 -0.4994 -0.4358 -0.2906 -0.2702 -0.0739 0.1008 + 0.2754 0.3052 0.5779 0.6553 0.7406 0.7450 0.9458 0.9922 + 1.0782 1.3235 1.4345 1.4761 + + the Fermi energy is 0.1861 ev + +! total energy = -1463.15884955 Ry + total all-electron energy = -17633.145879 Ry + estimated scf accuracy < 5.9E-09 Ry + smearing contrib. (-TS) = -0.01233935 Ry + internal energy E=F+TS = -1463.14651019 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1718.90178156 Ry + hartree contribution = 888.27237449 Ry + xc contribution = -98.65922491 Ry + ewald contribution = 724.06597460 Ry + one-center paw contrib. = -1257.92385281 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 4.497E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00031549 0.00031549 -0.00691709 + atom 2 type 1 force = 0.00220418 0.00000000 -0.00534792 + atom 3 type 1 force = -0.00031549 -0.00031549 -0.00691709 + atom 4 type 1 force = 0.00031549 0.00031549 -0.00691709 + atom 5 type 1 force = -0.00220418 0.00000000 -0.00534792 + atom 6 type 1 force = 0.00031549 -0.00031549 -0.00691709 + atom 7 type 1 force = 0.00000000 -0.00220418 -0.00534792 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00331215 + atom 9 type 1 force = 0.00000000 0.00220418 -0.00534792 + atom 10 type 1 force = 0.00000000 0.00073143 0.00671045 + atom 11 type 1 force = 0.00000000 -0.00073143 0.00671045 + atom 12 type 1 force = 0.00000000 0.00000000 0.00246490 + atom 13 type 1 force = -0.00025590 -0.00025590 0.00553708 + atom 14 type 1 force = -0.00025590 0.00025590 0.00553708 + atom 15 type 1 force = 0.00073143 0.00000000 0.00671045 + atom 16 type 1 force = 0.00025590 -0.00025590 0.00553708 + atom 17 type 1 force = 0.00025590 0.00025590 0.00553708 + atom 18 type 1 force = -0.00073143 -0.00000000 0.00671045 + atom 19 type 1 force = -0.00089213 0.00089213 -0.00155091 + atom 20 type 1 force = -0.00139035 0.00000000 -0.00179722 + atom 21 type 1 force = -0.00089213 -0.00089213 -0.00155091 + atom 22 type 1 force = 0.00089213 0.00089213 -0.00155091 + atom 23 type 1 force = 0.00139035 0.00000000 -0.00179722 + atom 24 type 1 force = 0.00089213 -0.00089213 -0.00155091 + atom 25 type 1 force = 0.00000000 0.00139035 -0.00179722 + atom 26 type 1 force = 0.00000000 0.00000000 0.00063063 + atom 27 type 1 force = 0.00000000 -0.00139035 -0.00179722 + atom 28 type 1 force = 0.00000000 0.00068466 0.00038555 + atom 29 type 1 force = 0.00000000 -0.00068466 0.00038555 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00286120 + atom 31 type 1 force = 0.00247658 0.00247658 0.00047092 + atom 32 type 1 force = 0.00247658 -0.00247658 0.00047092 + atom 33 type 1 force = 0.00068466 0.00000000 0.00038555 + atom 34 type 1 force = -0.00247658 0.00247658 0.00047092 + atom 35 type 1 force = -0.00247658 -0.00247658 0.00047092 + atom 36 type 1 force = -0.00068466 0.00000000 0.00038555 + atom 37 type 2 force = 0.00000000 0.00000000 0.01311438 + + Total force = 0.016421 Total SCF correction = 0.000107 + Energy error = 1.0E-02 Ry + Gradient error = 1.3E-02 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1463.1486839782 Ry + energy new = -1463.1588495468 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0757645459 bohr + new conv_thr = 0.0000000131 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999939 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999939 0.0000000000 0 0 0 +Al 1.9999999939 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999939 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999939 1.9999999939 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999924 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999924 0.7071067668 0 0 0 +Al 2.4999999924 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999924 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999924 2.4999999924 0.7071067668 0 0 0 +Al 0.0047763184 -0.0047763184 1.4304898119 +Al 0.0093227190 0.9999999969 1.4502694469 +Al 0.0047763184 2.0047763123 1.4304862162 +Al 0.9952236786 -0.0047763184 1.4304862162 +Al 0.9906772779 0.9999999969 1.4502684882 +Al 0.9952236786 2.0047763123 1.4304852575 +Al 1.9999999939 -0.0093227190 1.4502694469 +Al 1.9999999939 0.9999999969 1.4382791385 +Al 1.9999999939 2.0093227130 1.4502684882 +Al 0.4999999984 0.5027380599 2.1836864857 +Al 0.4999999984 1.4972619341 2.1836852977 +Al 0.4999999984 2.4999999924 2.1707681723 +Al 1.4737651071 0.4737651101 2.1533788622 +Al 1.4737651071 1.5262348838 2.1533811197 +Al 1.5027380568 2.4999999924 2.1836852977 +Al 2.5262348808 0.4737651101 2.1533800502 +Al 2.5262348808 1.5262348838 2.1533788622 +Al 2.4972619310 2.4999999924 2.1836864857 +O 1.9999999986 0.9999999993 2.1710492117 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.217E-04 0.000E+00 + + total cpu time spent up to now is 4588.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 10.3 + + negative rho (up, down): 4.230E-04 0.000E+00 + + total cpu time spent up to now is 4644.7 secs + + total energy = -1463.15976482 Ry + estimated scf accuracy < 0.00124077 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-06, avg # of iterations = 2.0 + + negative rho (up, down): 4.375E-04 0.000E+00 + + total cpu time spent up to now is 4674.9 secs + + total energy = -1463.15973401 Ry + estimated scf accuracy < 0.00042069 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.69E-07, avg # of iterations = 3.7 + + negative rho (up, down): 4.675E-04 0.000E+00 + + total cpu time spent up to now is 4707.3 secs + + total energy = -1463.15975693 Ry + estimated scf accuracy < 0.00006010 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.27E-08, avg # of iterations = 8.7 + + negative rho (up, down): 4.688E-04 0.000E+00 + + total cpu time spent up to now is 4747.7 secs + + total energy = -1463.15977713 Ry + estimated scf accuracy < 0.00000707 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 7.0 + + negative rho (up, down): 4.836E-04 0.000E+00 + + total cpu time spent up to now is 4785.6 secs + + total energy = -1463.15978011 Ry + estimated scf accuracy < 0.00001251 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.428E-04 0.000E+00 + + total cpu time spent up to now is 4816.1 secs + + total energy = -1463.15978508 Ry + estimated scf accuracy < 0.00002212 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 5.3 + + negative rho (up, down): 5.422E-04 0.000E+00 + + total cpu time spent up to now is 4852.3 secs + + total energy = -1463.15978762 Ry + estimated scf accuracy < 0.00007926 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.334E-04 0.000E+00 + + total cpu time spent up to now is 4881.3 secs + + total energy = -1463.15978787 Ry + estimated scf accuracy < 0.00008304 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.211E-04 0.000E+00 + + total cpu time spent up to now is 4910.4 secs + + total energy = -1463.15978121 Ry + estimated scf accuracy < 0.00008667 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.188E-04 0.000E+00 + + total cpu time spent up to now is 4941.5 secs + + total energy = -1463.15978150 Ry + estimated scf accuracy < 0.00004694 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.647E-04 0.000E+00 + + total cpu time spent up to now is 4970.8 secs + + total energy = -1463.15977088 Ry + estimated scf accuracy < 0.00004261 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.20E-09, avg # of iterations = 6.3 + + negative rho (up, down): 4.507E-04 0.000E+00 + + total cpu time spent up to now is 5010.3 secs + + total energy = -1463.15977962 Ry + estimated scf accuracy < 0.00000384 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.37E-09, avg # of iterations = 7.7 + + negative rho (up, down): 4.769E-04 0.000E+00 + + total cpu time spent up to now is 5049.8 secs + + total energy = -1463.15977640 Ry + estimated scf accuracy < 0.00002441 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.37E-09, avg # of iterations = 5.3 + + negative rho (up, down): 4.804E-04 0.000E+00 + + total cpu time spent up to now is 5085.0 secs + + total energy = -1463.15977758 Ry + estimated scf accuracy < 0.00000246 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.15E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.812E-04 0.000E+00 + + total cpu time spent up to now is 5108.2 secs + + total energy = -1463.15977756 Ry + estimated scf accuracy < 0.00000078 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.81E-10, avg # of iterations = 6.7 + + negative rho (up, down): 4.752E-04 0.000E+00 + + total cpu time spent up to now is 5138.8 secs + + total energy = -1463.15977784 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-10, avg # of iterations = 1.7 + + negative rho (up, down): 4.634E-04 0.000E+00 + + total cpu time spent up to now is 5161.6 secs + + total energy = -1463.15977780 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.40E-10, avg # of iterations = 6.7 + + negative rho (up, down): 4.614E-04 0.000E+00 + + total cpu time spent up to now is 5189.5 secs + + total energy = -1463.15977798 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.00E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.592E-04 0.000E+00 + + total cpu time spent up to now is 5211.7 secs + + total energy = -1463.15977798 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.90E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.547E-04 0.000E+00 + + total cpu time spent up to now is 5234.3 secs + + total energy = -1463.15977800 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.486E-04 0.000E+00 + + total cpu time spent up to now is 5254.3 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.1548 -10.2756 -8.9778 -8.8591 -8.7781 -8.0704 -8.0150 -7.7309 + -7.6305 -7.3863 -7.0862 -7.0495 -6.8193 -6.4640 -6.4189 -6.3398 + -6.0443 -5.8520 -5.5461 -5.3771 -5.2935 -5.1211 -4.7061 -4.6864 + -4.2915 -4.2856 -3.9983 -3.7754 -3.5591 -3.3873 -3.2939 -2.8344 + -2.7830 -2.6539 -2.4919 -2.1316 -2.0819 -2.0186 -1.9362 -1.8268 + -1.7584 -1.7118 -1.5854 -1.4800 -1.4280 -1.2829 -1.1384 -0.9069 + -0.7095 -0.5397 -0.5341 -0.4120 -0.3734 -0.3014 -0.2674 -0.1529 + -0.1408 0.0509 0.1413 0.2951 0.4381 0.5473 0.7644 0.7702 + 0.8358 1.0011 1.0505 1.1328 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.1548 -10.0358 -9.5433 -8.7614 -8.6187 -8.2732 -8.1662 -7.8126 + -7.5317 -7.3262 -7.1622 -6.8624 -6.6968 -6.5207 -6.4279 -6.0400 + -5.9765 -5.8400 -5.3940 -5.1704 -5.0974 -4.9241 -4.7721 -4.4521 + -4.1636 -4.0245 -3.8362 -3.7907 -3.6665 -3.5655 -3.3798 -3.2186 + -3.1269 -3.0581 -2.7305 -2.6855 -2.4453 -2.3649 -2.2867 -1.9541 + -1.8962 -1.7192 -1.6077 -1.5532 -1.3999 -1.3063 -1.2211 -1.0895 + -1.0088 -0.8346 -0.7474 -0.6682 -0.3323 -0.1617 -0.1461 0.1551 + 0.2392 0.3210 0.3947 0.4432 0.6468 0.6909 0.7501 0.8441 + 1.1029 1.1493 1.2560 1.5887 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.1548 -9.7950 -9.3441 -9.2678 -8.8494 -8.5184 -8.2655 -7.8992 + -7.7504 -7.1147 -7.0277 -6.4145 -6.3026 -6.1825 -6.0345 -5.8686 + -5.7551 -5.6463 -5.6176 -5.2304 -5.0412 -4.8512 -4.8339 -4.7638 + -4.3857 -4.2804 -4.2790 -4.0331 -3.6010 -3.4708 -3.4337 -3.2067 + -3.1318 -3.0425 -2.9646 -2.9629 -2.7586 -2.6007 -2.4549 -2.3037 + -2.1122 -1.9957 -1.4903 -1.4041 -1.3594 -1.3033 -1.1316 -0.9380 + -0.7804 -0.6880 -0.5116 -0.4279 -0.2912 -0.2759 -0.0765 0.1206 + 0.2738 0.3133 0.5748 0.6808 0.7424 0.7607 0.9532 0.9900 + 1.0771 1.3294 1.4319 1.4707 + + the Fermi energy is 0.1893 ev + +! total energy = -1463.15977800 Ry + total all-electron energy = -17633.146807 Ry + estimated scf accuracy < 6.6E-09 Ry + smearing contrib. (-TS) = -0.01132706 Ry + internal energy E=F+TS = -1463.14845094 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1712.52976422 Ry + hartree contribution = 885.08551309 Ry + xc contribution = -98.62478553 Ry + ewald contribution = 720.83743727 Ry + one-center paw contrib. = -1257.91685156 Ry + + convergence has been achieved in 21 iterations + + negative rho (up, down): 4.486E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00042573 0.00042573 -0.00669415 + atom 2 type 1 force = 0.00213225 0.00000000 -0.00536309 + atom 3 type 1 force = -0.00042573 -0.00042573 -0.00669415 + atom 4 type 1 force = 0.00042573 0.00042573 -0.00669415 + atom 5 type 1 force = -0.00213225 0.00000000 -0.00536309 + atom 6 type 1 force = 0.00042573 -0.00042573 -0.00669415 + atom 7 type 1 force = 0.00000000 -0.00213225 -0.00536309 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00318190 + atom 9 type 1 force = 0.00000000 0.00213225 -0.00536309 + atom 10 type 1 force = 0.00000000 0.00055424 0.00763536 + atom 11 type 1 force = 0.00000000 -0.00055424 0.00763536 + atom 12 type 1 force = 0.00000000 0.00000000 0.00400620 + atom 13 type 1 force = -0.00008841 -0.00008841 0.00635006 + atom 14 type 1 force = -0.00008841 0.00008841 0.00635006 + atom 15 type 1 force = 0.00055424 0.00000000 0.00763536 + atom 16 type 1 force = 0.00008841 -0.00008841 0.00635006 + atom 17 type 1 force = 0.00008841 0.00008841 0.00635006 + atom 18 type 1 force = -0.00055424 0.00000000 0.00763536 + atom 19 type 1 force = -0.00057967 0.00057967 -0.00218005 + atom 20 type 1 force = -0.00230765 -0.00000000 -0.00171516 + atom 21 type 1 force = -0.00057967 -0.00057967 -0.00218005 + atom 22 type 1 force = 0.00057967 0.00057967 -0.00218005 + atom 23 type 1 force = 0.00230765 0.00000000 -0.00171516 + atom 24 type 1 force = 0.00057967 -0.00057967 -0.00218005 + atom 25 type 1 force = -0.00000000 0.00230765 -0.00171516 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00333392 + atom 27 type 1 force = 0.00000000 -0.00230765 -0.00171516 + atom 28 type 1 force = 0.00000000 0.00010604 -0.00028448 + atom 29 type 1 force = 0.00000000 -0.00010604 -0.00028448 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00267017 + atom 31 type 1 force = 0.00088650 0.00088650 -0.00010612 + atom 32 type 1 force = 0.00088650 -0.00088650 -0.00010612 + atom 33 type 1 force = 0.00010604 0.00000000 -0.00028448 + atom 34 type 1 force = -0.00088650 0.00088650 -0.00010612 + atom 35 type 1 force = -0.00088650 -0.00088650 -0.00010612 + atom 36 type 1 force = -0.00010604 0.00000000 -0.00028448 + atom 37 type 2 force = 0.00000000 0.00000000 0.01461034 + + Total force = 0.017122 Total SCF correction = 0.000107 + Energy error = 9.3E-04 Ry + Gradient error = 1.5E-02 Ry/Bohr + + number of scf cycles = 10 + number of bfgs steps = 9 + + energy old = -1463.1588495468 Ry + energy new = -1463.1597780024 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.873 + new trust radius = 0.0833410004 bohr + new conv_thr = 0.0000000093 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999940 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999940 0.0000000000 0 0 0 +Al 1.9999999940 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999940 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999940 1.9999999940 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999956 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999925 0.7071067669 0 0 0 +Al 1.4999999956 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999956 1.4999999956 0.7071067669 0 0 0 +Al 1.4999999956 2.4999999925 0.7071067669 0 0 0 +Al 2.4999999925 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999925 1.4999999956 0.7071067669 0 0 0 +Al 2.4999999925 2.4999999925 0.7071067669 0 0 0 +Al 0.0035627814 -0.0035627814 1.4313936999 +Al 0.0086218166 0.9999999969 1.4497291718 +Al 0.0035627814 2.0035627754 1.4313901042 +Al 0.9964372156 -0.0035627814 1.4313901042 +Al 0.9913781804 0.9999999969 1.4497282131 +Al 0.9964372156 2.0035627754 1.4313891455 +Al 1.9999999940 -0.0086218166 1.4497291718 +Al 1.9999999940 0.9999999969 1.4438857344 +Al 1.9999999940 2.0086218106 1.4497282131 +Al 0.4999999985 0.5041713688 2.1835358004 +Al 0.4999999985 1.4958286252 2.1835346124 +Al 0.4999999985 2.4999999925 2.1654236759 +Al 1.4773362398 0.4773362427 2.1537100496 +Al 1.4773362398 1.5226637513 2.1537123071 +Al 1.5041713659 2.4999999925 2.1835346124 +Al 2.5226637483 0.4773362427 2.1537112376 +Al 2.5226637483 1.5226637513 2.1537100496 +Al 2.4958286222 2.4999999925 2.1835358004 +O 1.9999999987 0.9999999993 2.1864987171 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.237E-04 0.000E+00 + + total cpu time spent up to now is 5275.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 10.0 + + negative rho (up, down): 4.445E-04 0.000E+00 + + total cpu time spent up to now is 5316.0 secs + + total energy = -1463.16095206 Ry + estimated scf accuracy < 0.00115310 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-06, avg # of iterations = 2.0 + + negative rho (up, down): 4.572E-04 0.000E+00 + + total cpu time spent up to now is 5339.1 secs + + total energy = -1463.16096127 Ry + estimated scf accuracy < 0.00027549 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.42E-07, avg # of iterations = 6.0 + + negative rho (up, down): 4.650E-04 0.000E+00 + + total cpu time spent up to now is 5366.2 secs + + total energy = -1463.16096288 Ry + estimated scf accuracy < 0.00006362 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.58E-08, avg # of iterations = 5.7 + + negative rho (up, down): 4.618E-04 0.000E+00 + + total cpu time spent up to now is 5393.1 secs + + total energy = -1463.16097896 Ry + estimated scf accuracy < 0.00000354 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-09, avg # of iterations = 10.3 + + negative rho (up, down): 4.546E-04 0.000E+00 + + total cpu time spent up to now is 5425.9 secs + + total energy = -1463.16098026 Ry + estimated scf accuracy < 0.00000351 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-09, avg # of iterations = 2.3 + + negative rho (up, down): 4.568E-04 0.000E+00 + + total cpu time spent up to now is 5451.3 secs + + total energy = -1463.16098044 Ry + estimated scf accuracy < 0.00000145 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.554E-04 0.000E+00 + + total cpu time spent up to now is 5475.9 secs + + total energy = -1463.16098078 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.54E-11, avg # of iterations = 10.7 + + negative rho (up, down): 4.542E-04 0.000E+00 + + total cpu time spent up to now is 5510.6 secs + + total energy = -1463.16098079 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.54E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.533E-04 0.000E+00 + + total cpu time spent up to now is 5534.3 secs + + total energy = -1463.16098080 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.547E-04 0.000E+00 + + total cpu time spent up to now is 5558.1 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.1924 -10.2753 -8.9770 -8.8609 -8.7829 -8.0831 -8.0308 -7.7347 + -7.6425 -7.3840 -7.1046 -7.0628 -6.8197 -6.4615 -6.4234 -6.3445 + -6.0605 -5.8612 -5.5426 -5.3716 -5.2888 -5.1250 -4.7182 -4.6783 + -4.2890 -4.2812 -4.0009 -3.7691 -3.5689 -3.3869 -3.2943 -2.8320 + -2.7814 -2.6485 -2.4919 -2.1278 -2.0808 -2.0287 -1.9299 -1.8201 + -1.7531 -1.7160 -1.5881 -1.4839 -1.4306 -1.2830 -1.1384 -0.9057 + -0.7079 -0.5421 -0.5416 -0.4126 -0.3632 -0.3004 -0.2653 -0.1592 + -0.1514 0.0353 0.1436 0.2998 0.4370 0.5558 0.7607 0.7616 + 0.8407 1.0037 1.0470 1.1338 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.1923 -10.0350 -9.5434 -8.7642 -8.6207 -8.2839 -8.1739 -7.8236 + -7.5481 -7.3485 -7.1624 -6.8689 -6.6965 -6.5261 -6.4359 -6.0420 + -5.9851 -5.8433 -5.3933 -5.1706 -5.0933 -4.9300 -4.7694 -4.4459 + -4.1584 -4.0212 -3.8368 -3.7866 -3.6686 -3.5668 -3.3833 -3.2144 + -3.1304 -3.0576 -2.7334 -2.6866 -2.4558 -2.3615 -2.2932 -1.9567 + -1.8925 -1.7117 -1.6076 -1.5494 -1.3995 -1.3113 -1.2236 -1.0838 + -1.0145 -0.8435 -0.7478 -0.6668 -0.3336 -0.1644 -0.1440 0.1525 + 0.2423 0.3247 0.3933 0.4406 0.6391 0.6916 0.7411 0.8441 + 1.0995 1.1558 1.2583 1.5870 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.1923 -9.7940 -9.3449 -9.2664 -8.8500 -8.5232 -8.2757 -7.9110 + -7.7700 -7.1521 -7.0549 -6.4008 -6.3037 -6.1855 -6.0275 -5.8647 + -5.7542 -5.6509 -5.6101 -5.2274 -5.0397 -4.8557 -4.8322 -4.7597 + -4.3865 -4.2930 -4.2862 -4.0356 -3.5952 -3.4700 -3.4443 -3.2072 + -3.1321 -3.0360 -2.9630 -2.9559 -2.7519 -2.6227 -2.4568 -2.3006 + -2.1112 -2.0019 -1.4926 -1.3994 -1.3696 -1.2962 -1.1263 -0.9388 + -0.7722 -0.6881 -0.5371 -0.4274 -0.2891 -0.2724 -0.0710 0.1193 + 0.2816 0.3162 0.5686 0.6839 0.7307 0.7575 0.9534 0.9946 + 1.0778 1.3338 1.4309 1.4716 + + the Fermi energy is 0.1885 ev + +! total energy = -1463.16098079 Ry + total all-electron energy = -17633.148010 Ry + estimated scf accuracy < 5.3E-10 Ry + smearing contrib. (-TS) = -0.01120369 Ry + internal energy E=F+TS = -1463.14977710 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1710.71894902 Ry + hartree contribution = 884.17040964 Ry + xc contribution = -98.62639700 Ry + ewald contribution = 719.93977143 Ry + one-center paw contrib. = -1257.91461215 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 4.547E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00057556 0.00057556 -0.00650995 + atom 2 type 1 force = 0.00206315 0.00000000 -0.00554001 + atom 3 type 1 force = -0.00057556 -0.00057556 -0.00650995 + atom 4 type 1 force = 0.00057556 0.00057556 -0.00650995 + atom 5 type 1 force = -0.00206315 0.00000000 -0.00554001 + atom 6 type 1 force = 0.00057556 -0.00057556 -0.00650995 + atom 7 type 1 force = 0.00000000 -0.00206315 -0.00554001 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00319739 + atom 9 type 1 force = 0.00000000 0.00206315 -0.00554001 + atom 10 type 1 force = -0.00000000 0.00041115 0.00756502 + atom 11 type 1 force = 0.00000000 -0.00041115 0.00756502 + atom 12 type 1 force = 0.00000000 0.00000000 0.00471202 + atom 13 type 1 force = 0.00009957 0.00009957 0.00618641 + atom 14 type 1 force = 0.00009957 -0.00009957 0.00618641 + atom 15 type 1 force = 0.00041115 -0.00000000 0.00756502 + atom 16 type 1 force = -0.00009957 0.00009957 0.00618641 + atom 17 type 1 force = -0.00009957 -0.00009957 0.00618641 + atom 18 type 1 force = -0.00041115 -0.00000000 0.00756502 + atom 19 type 1 force = -0.00009376 0.00009376 -0.00249196 + atom 20 type 1 force = -0.00307630 0.00000000 -0.00119053 + atom 21 type 1 force = -0.00009376 -0.00009376 -0.00249196 + atom 22 type 1 force = 0.00009376 0.00009376 -0.00249196 + atom 23 type 1 force = 0.00307630 -0.00000000 -0.00119053 + atom 24 type 1 force = 0.00009376 -0.00009376 -0.00249196 + atom 25 type 1 force = 0.00000000 0.00307630 -0.00119053 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00743569 + atom 27 type 1 force = -0.00000000 -0.00307630 -0.00119053 + atom 28 type 1 force = 0.00000000 -0.00065087 -0.00029366 + atom 29 type 1 force = -0.00000000 0.00065087 -0.00029366 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00142978 + atom 31 type 1 force = -0.00086878 -0.00086878 0.00005957 + atom 32 type 1 force = -0.00086878 0.00086878 0.00005957 + atom 33 type 1 force = -0.00065087 0.00000000 -0.00029366 + atom 34 type 1 force = 0.00086878 -0.00086878 0.00005957 + atom 35 type 1 force = 0.00086878 0.00086878 0.00005957 + atom 36 type 1 force = 0.00065087 0.00000000 -0.00029366 + atom 37 type 2 force = 0.00000000 0.00000000 0.01621130 + + Total force = 0.019916 Total SCF correction = 0.000025 + Energy error = 1.2E-03 Ry + Gradient error = 1.6E-02 Ry/Bohr + + number of scf cycles = 11 + number of bfgs steps = 10 + + energy old = -1463.1597780024 Ry + energy new = -1463.1609807890 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1250115007 bohr + new conv_thr = 0.0000000120 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999941 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999941 0.0000000000 0 0 0 +Al 1.9999999941 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999941 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999941 1.9999999941 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999926 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999926 0.7071067669 0 0 0 +Al 2.4999999926 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999926 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999926 2.4999999926 0.7071067669 0 0 0 +Al 0.0019520152 -0.0019520152 1.4318054900 +Al 0.0071374444 0.9999999970 1.4483686156 +Al 0.0019520152 2.0019520093 1.4318018943 +Al 0.9980479819 -0.0019520152 1.4318018943 +Al 0.9928625527 0.9999999970 1.4483676569 +Al 0.9980479819 2.0019520093 1.4318009356 +Al 1.9999999941 -0.0071374444 1.4483686156 +Al 1.9999999941 0.9999999970 1.4496646959 +Al 1.9999999941 2.0071374385 1.4483676569 +Al 0.4999999985 0.5059641364 2.1824640387 +Al 0.4999999985 1.4940358578 2.1824628507 +Al 0.4999999985 2.4999999926 2.1571208210 +Al 1.4819971392 0.4819971422 2.1534442112 +Al 1.4819971392 1.5180028520 2.1534464687 +Al 1.5059641334 2.4999999926 2.1824628507 +Al 2.5180028490 0.4819971422 2.1534453992 +Al 2.5180028490 1.5180028520 2.1534442112 +Al 2.4940358548 2.4999999926 2.1824640387 +O 1.9999999988 0.9999999994 2.2096729752 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.041E-04 0.000E+00 + + total cpu time spent up to now is 5579.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.7 + + negative rho (up, down): 4.521E-04 0.000E+00 + + total cpu time spent up to now is 5626.3 secs + + total energy = -1463.16243356 Ry + estimated scf accuracy < 0.00317309 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.78E-06, avg # of iterations = 2.0 + + negative rho (up, down): 4.748E-04 0.000E+00 + + total cpu time spent up to now is 5649.8 secs + + total energy = -1463.16252464 Ry + estimated scf accuracy < 0.00058003 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.09E-07, avg # of iterations = 4.7 + + negative rho (up, down): 4.857E-04 0.000E+00 + + total cpu time spent up to now is 5675.3 secs + + total energy = -1463.16252108 Ry + estimated scf accuracy < 0.00015860 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.39E-07, avg # of iterations = 5.7 + + negative rho (up, down): 4.838E-04 0.000E+00 + + total cpu time spent up to now is 5701.3 secs + + total energy = -1463.16255472 Ry + estimated scf accuracy < 0.00001689 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-08, avg # of iterations = 7.3 + + negative rho (up, down): 4.846E-04 0.000E+00 + + total cpu time spent up to now is 5731.9 secs + + total energy = -1463.16256435 Ry + estimated scf accuracy < 0.00001184 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 1.3 + + negative rho (up, down): 4.721E-04 0.000E+00 + + total cpu time spent up to now is 5754.0 secs + + total energy = -1463.16256304 Ry + estimated scf accuracy < 0.00001322 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.716E-04 0.000E+00 + + total cpu time spent up to now is 5777.2 secs + + total energy = -1463.16256203 Ry + estimated scf accuracy < 0.00000876 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.69E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.638E-04 0.000E+00 + + total cpu time spent up to now is 5800.2 secs + + total energy = -1463.16256233 Ry + estimated scf accuracy < 0.00000227 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.99E-09, avg # of iterations = 4.7 + + negative rho (up, down): 4.612E-04 0.000E+00 + + total cpu time spent up to now is 5826.0 secs + + total energy = -1463.16256259 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-10, avg # of iterations = 8.0 + + negative rho (up, down): 4.623E-04 0.000E+00 + + total cpu time spent up to now is 5858.3 secs + + total energy = -1463.16256263 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.73E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.624E-04 0.000E+00 + + total cpu time spent up to now is 5881.9 secs + + total energy = -1463.16256266 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.40E-11, avg # of iterations = 8.7 + + negative rho (up, down): 4.611E-04 0.000E+00 + + total cpu time spent up to now is 5910.6 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.1997 -10.2797 -8.9777 -8.8640 -8.7933 -8.0897 -8.0409 -7.7395 + -7.6567 -7.3837 -7.1189 -7.0759 -6.8187 -6.4590 -6.4265 -6.3479 + -6.0820 -5.8707 -5.5298 -5.3652 -5.2853 -5.1304 -4.7355 -4.6621 + -4.2928 -4.2690 -4.0034 -3.7623 -3.5813 -3.3919 -3.2984 -2.8302 + -2.7794 -2.6401 -2.4916 -2.1267 -2.0835 -2.0438 -1.9250 -1.8130 + -1.7454 -1.7223 -1.5957 -1.4905 -1.4385 -1.2836 -1.1377 -0.9047 + -0.7108 -0.5573 -0.5449 -0.4132 -0.3497 -0.2984 -0.2658 -0.1679 + -0.1675 0.0129 0.1459 0.3049 0.4356 0.5674 0.7463 0.7541 + 0.8483 1.0056 1.0398 1.1333 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.1997 -10.0385 -9.5477 -8.7674 -8.6235 -8.2982 -8.1800 -7.8302 + -7.5638 -7.3662 -7.1629 -6.8744 -6.6930 -6.5339 -6.4454 -6.0484 + -5.9923 -5.8316 -5.3877 -5.1729 -5.0914 -4.9393 -4.7629 -4.4368 + -4.1559 -4.0182 -3.8387 -3.7832 -3.6724 -3.5710 -3.3885 -3.2105 + -3.1370 -3.0589 -2.7420 -2.6925 -2.4716 -2.3567 -2.3022 -1.9606 + -1.8884 -1.7025 -1.6093 -1.5433 -1.3994 -1.3212 -1.2298 -1.0774 + -1.0237 -0.8584 -0.7496 -0.6655 -0.3341 -0.1697 -0.1415 0.1457 + 0.2442 0.3272 0.3921 0.4346 0.6261 0.6915 0.7251 0.8455 + 1.0948 1.1651 1.2651 1.5826 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.1997 -9.7970 -9.3477 -9.2706 -8.8521 -8.5299 -8.2814 -7.9299 + -7.7837 -7.1796 -7.0764 -6.3829 -6.3087 -6.1886 -6.0102 -5.8624 + -5.7554 -5.6575 -5.5902 -5.2235 -5.0381 -4.8640 -4.8345 -4.7556 + -4.3907 -4.3117 -4.3011 -4.0372 -3.5869 -3.4698 -3.4610 -3.2078 + -3.1314 -3.0309 -2.9655 -2.9452 -2.7450 -2.6552 -2.4587 -2.2994 + -2.1099 -2.0146 -1.5029 -1.3956 -1.3809 -1.2860 -1.1207 -0.9403 + -0.7654 -0.6881 -0.5709 -0.4317 -0.2856 -0.2660 -0.0636 0.1142 + 0.2946 0.3164 0.5610 0.6825 0.7141 0.7479 0.9518 1.0025 + 1.0797 1.3387 1.4306 1.4756 + + the Fermi energy is 0.1862 ev + +! total energy = -1463.16256267 Ry + total all-electron energy = -17633.149592 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.01123212 Ry + internal energy E=F+TS = -1463.15133055 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1708.53301826 Ry + hartree contribution = 883.06747670 Ry + xc contribution = -98.63216005 Ry + ewald contribution = 718.85913442 Ry + one-center paw contrib. = -1257.91276337 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 4.611E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00079550 0.00079550 -0.00626226 + atom 2 type 1 force = 0.00193550 0.00000000 -0.00582226 + atom 3 type 1 force = -0.00079550 -0.00079550 -0.00626226 + atom 4 type 1 force = 0.00079550 0.00079550 -0.00626226 + atom 5 type 1 force = -0.00193550 0.00000000 -0.00582226 + atom 6 type 1 force = 0.00079550 -0.00079550 -0.00626226 + atom 7 type 1 force = 0.00000000 -0.00193550 -0.00582226 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00330289 + atom 9 type 1 force = 0.00000000 0.00193550 -0.00582226 + atom 10 type 1 force = -0.00000000 0.00026429 0.00727038 + atom 11 type 1 force = 0.00000000 -0.00026429 0.00727038 + atom 12 type 1 force = 0.00000000 0.00000000 0.00542940 + atom 13 type 1 force = 0.00032753 0.00032753 0.00572118 + atom 14 type 1 force = 0.00032753 -0.00032753 0.00572118 + atom 15 type 1 force = 0.00026429 0.00000000 0.00727038 + atom 16 type 1 force = -0.00032753 0.00032753 0.00572118 + atom 17 type 1 force = -0.00032753 -0.00032753 0.00572118 + atom 18 type 1 force = -0.00026429 0.00000000 0.00727038 + atom 19 type 1 force = 0.00051505 -0.00051505 -0.00274421 + atom 20 type 1 force = -0.00370366 -0.00000000 -0.00035277 + atom 21 type 1 force = 0.00051505 0.00051505 -0.00274421 + atom 22 type 1 force = -0.00051505 -0.00051505 -0.00274421 + atom 23 type 1 force = 0.00370366 -0.00000000 -0.00035277 + atom 24 type 1 force = -0.00051505 0.00051505 -0.00274421 + atom 25 type 1 force = 0.00000000 0.00370366 -0.00035277 + atom 26 type 1 force = 0.00000000 0.00000000 -0.01269038 + atom 27 type 1 force = -0.00000000 -0.00370366 -0.00035277 + atom 28 type 1 force = 0.00000000 -0.00159764 -0.00030469 + atom 29 type 1 force = 0.00000000 0.00159764 -0.00030469 + atom 30 type 1 force = 0.00000000 0.00000000 0.00040905 + atom 31 type 1 force = -0.00261781 -0.00261781 0.00039663 + atom 32 type 1 force = -0.00261781 0.00261781 0.00039663 + atom 33 type 1 force = -0.00159764 0.00000000 -0.00030469 + atom 34 type 1 force = 0.00261781 -0.00261781 0.00039663 + atom 35 type 1 force = 0.00261781 0.00261781 0.00039663 + atom 36 type 1 force = 0.00159764 -0.00000000 -0.00030469 + atom 37 type 2 force = 0.00000000 0.00000000 0.01854682 + + Total force = 0.025668 Total SCF correction = 0.000126 + Energy error = 1.6E-03 Ry + Gradient error = 1.9E-02 Ry/Bohr + + number of scf cycles = 12 + number of bfgs steps = 11 + + energy old = -1463.1609807890 Ry + energy new = -1463.1625626689 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1875172510 bohr + new conv_thr = 0.0000000158 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067670 0 0 0 +Al 0.4999999985 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999985 2.4999999928 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999985 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999928 0.7071067670 0 0 0 +Al 2.4999999928 0.4999999985 0.7071067670 0 0 0 +Al 2.4999999928 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999928 2.4999999928 0.7071067670 0 0 0 +Al -0.0002884937 0.0002884937 1.4325286504 +Al 0.0048135641 0.9999999971 1.4467472206 +Al -0.0002884937 1.9997115006 1.4325250547 +Al 1.0002884909 0.0002884937 1.4325250547 +Al 0.9951864331 0.9999999971 1.4467462619 +Al 1.0002884909 1.9997115006 1.4325240960 +Al 1.9999999943 -0.0048135641 1.4467472206 +Al 1.9999999943 0.9999999971 1.4573486869 +Al 1.9999999943 2.0048135584 1.4467462619 +Al 0.4999999985 0.5083992093 2.1815015876 +Al 0.4999999985 1.4916007850 2.1815003996 +Al 0.4999999985 2.4999999928 2.1459279890 +Al 1.4884730140 0.4884730168 2.1536730320 +Al 1.4884730140 1.5115269775 2.1536752895 +Al 1.5083992065 2.4999999928 2.1815003996 +Al 2.5115269746 0.4884730168 2.1536742200 +Al 2.5115269746 1.5115269775 2.1536730320 +Al 2.4916007821 2.4999999928 2.1815015876 +O 1.9999999990 0.9999999995 2.2444343624 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.864E-04 0.000E+00 + + total cpu time spent up to now is 5931.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 15.7 + + negative rho (up, down): 4.711E-04 0.000E+00 + + total cpu time spent up to now is 5984.9 secs + + total energy = -1463.16398885 Ry + estimated scf accuracy < 0.00974918 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.55E-06, avg # of iterations = 2.0 + + negative rho (up, down): 5.079E-04 0.000E+00 + + total cpu time spent up to now is 6008.6 secs + + total energy = -1463.16450441 Ry + estimated scf accuracy < 0.00148932 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-06, avg # of iterations = 5.7 + + negative rho (up, down): 5.246E-04 0.000E+00 + + total cpu time spent up to now is 6034.6 secs + + total energy = -1463.16439661 Ry + estimated scf accuracy < 0.00060141 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.28E-07, avg # of iterations = 3.0 + + negative rho (up, down): 5.304E-04 0.000E+00 + + total cpu time spent up to now is 6059.4 secs + + total energy = -1463.16449105 Ry + estimated scf accuracy < 0.00016380 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-07, avg # of iterations = 5.7 + + negative rho (up, down): 5.264E-04 0.000E+00 + + total cpu time spent up to now is 6085.1 secs + + total energy = -1463.16452379 Ry + estimated scf accuracy < 0.00001200 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.05E-08, avg # of iterations = 11.7 + + negative rho (up, down): 5.233E-04 0.000E+00 + + total cpu time spent up to now is 6121.5 secs + + total energy = -1463.16452634 Ry + estimated scf accuracy < 0.00001610 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-08, avg # of iterations = 3.3 + + negative rho (up, down): 4.873E-04 0.000E+00 + + total cpu time spent up to now is 6146.5 secs + + total energy = -1463.16453121 Ry + estimated scf accuracy < 0.00001555 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-08, avg # of iterations = 7.3 + + negative rho (up, down): 5.064E-04 0.000E+00 + + total cpu time spent up to now is 6178.2 secs + + total energy = -1463.16450873 Ry + estimated scf accuracy < 0.00017999 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-08, avg # of iterations = 6.7 + + negative rho (up, down): 5.034E-04 0.000E+00 + + total cpu time spent up to now is 6208.2 secs + + total energy = -1463.16452660 Ry + estimated scf accuracy < 0.00000227 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.99E-09, avg # of iterations = 5.7 + + negative rho (up, down): 4.965E-04 0.000E+00 + + total cpu time spent up to now is 6235.1 secs + + total energy = -1463.16452712 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-10, avg # of iterations = 9.7 + + negative rho (up, down): 4.917E-04 0.000E+00 + + total cpu time spent up to now is 6271.4 secs + + total energy = -1463.16452723 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.46E-11, avg # of iterations = 6.7 + + negative rho (up, down): 4.730E-04 0.000E+00 + + total cpu time spent up to now is 6294.7 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.1693 -10.2860 -8.9799 -8.8645 -8.8064 -8.0819 -8.0381 -7.7432 + -7.6722 -7.3825 -7.1258 -7.0893 -6.8150 -6.4544 -6.4283 -6.3500 + -6.1072 -5.8799 -5.5088 -5.3565 -5.2798 -5.1344 -4.7587 -4.6333 + -4.2966 -4.2529 -4.0094 -3.7520 -3.5962 -3.3995 -3.3039 -2.8292 + -2.7761 -2.6295 -2.4918 -2.1257 -2.0894 -2.0629 -1.9222 -1.8084 + -1.7351 -1.7269 -1.6061 -1.5031 -1.4499 -1.2836 -1.1367 -0.9037 + -0.7159 -0.5837 -0.5512 -0.4145 -0.3351 -0.2960 -0.2667 -0.1904 + -0.1784 -0.0173 0.1482 0.3112 0.4301 0.5811 0.7288 0.7430 + 0.8576 1.0076 1.0268 1.1323 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.1692 -10.0434 -9.5531 -8.7708 -8.6228 -8.3154 -8.1788 -7.8265 + -7.5735 -7.3760 -7.1623 -6.8778 -6.6865 -6.5434 -6.4551 -6.0585 + -5.9974 -5.8093 -5.3725 -5.1744 -5.0903 -4.9504 -4.7487 -4.4205 + -4.1542 -4.0138 -3.8448 -3.7788 -3.6768 -3.5774 -3.3968 -3.2056 + -3.1467 -3.0594 -2.7543 -2.7007 -2.4957 -2.3536 -2.3105 -1.9670 + -1.8834 -1.6899 -1.6139 -1.5366 -1.4024 -1.3347 -1.2393 -1.0749 + -1.0338 -0.8802 -0.7540 -0.6642 -0.3354 -0.1781 -0.1399 0.1321 + 0.2455 0.3255 0.3942 0.4270 0.6080 0.6875 0.6998 0.8492 + 1.0880 1.1762 1.2779 1.5773 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.1692 -9.8009 -9.3491 -9.2775 -8.8522 -8.5379 -8.2787 -7.9571 + -7.7866 -7.1905 -7.0892 -6.3624 -6.3147 -6.1909 -5.9855 -5.8604 + -5.7580 -5.6636 -5.5510 -5.2118 -5.0357 -4.8750 -4.8380 -4.7486 + -4.3959 -4.3368 -4.3217 -4.0356 -3.5779 -3.4852 -3.4695 -3.2097 + -3.1296 -3.0266 -2.9712 -2.9302 -2.7413 -2.6970 -2.4609 -2.2994 + -2.1063 -2.0325 -1.5286 -1.3923 -1.3882 -1.2737 -1.1135 -0.9468 + -0.7598 -0.6873 -0.6139 -0.4483 -0.2807 -0.2582 -0.0554 0.1084 + 0.3117 0.3125 0.5523 0.6788 0.6934 0.7345 0.9473 1.0137 + 1.0837 1.3432 1.4305 1.4812 + + the Fermi energy is 0.1820 ev + +! total energy = -1463.16452724 Ry + total all-electron energy = -17633.151557 Ry + estimated scf accuracy < 4.5E-09 Ry + smearing contrib. (-TS) = -0.01120983 Ry + internal energy E=F+TS = -1463.15331741 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1704.56331087 Ry + hartree contribution = 881.07474912 Ry + xc contribution = -98.63690147 Ry + ewald contribution = 716.88292302 Ry + one-center paw contrib. = -1257.91077722 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 4.730E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00110665 0.00110665 -0.00588747 + atom 2 type 1 force = 0.00167035 0.00000000 -0.00619727 + atom 3 type 1 force = -0.00110665 -0.00110665 -0.00588747 + atom 4 type 1 force = 0.00110665 0.00110665 -0.00588747 + atom 5 type 1 force = -0.00167035 0.00000000 -0.00619727 + atom 6 type 1 force = 0.00110665 -0.00110665 -0.00588747 + atom 7 type 1 force = 0.00000000 -0.00167035 -0.00619727 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00353524 + atom 9 type 1 force = 0.00000000 0.00167035 -0.00619727 + atom 10 type 1 force = 0.00000000 0.00008631 0.00689580 + atom 11 type 1 force = -0.00000000 -0.00008631 0.00689580 + atom 12 type 1 force = 0.00000000 0.00000000 0.00644012 + atom 13 type 1 force = 0.00069027 0.00069027 0.00518289 + atom 14 type 1 force = 0.00069027 -0.00069027 0.00518289 + atom 15 type 1 force = 0.00008631 -0.00000000 0.00689580 + atom 16 type 1 force = -0.00069027 0.00069027 0.00518289 + atom 17 type 1 force = -0.00069027 -0.00069027 0.00518289 + atom 18 type 1 force = -0.00008631 0.00000000 0.00689580 + atom 19 type 1 force = 0.00127373 -0.00127373 -0.00304208 + atom 20 type 1 force = -0.00418974 0.00000000 0.00078182 + atom 21 type 1 force = 0.00127373 0.00127373 -0.00304208 + atom 22 type 1 force = -0.00127373 -0.00127373 -0.00304208 + atom 23 type 1 force = 0.00418974 0.00000000 0.00078182 + atom 24 type 1 force = -0.00127373 0.00127373 -0.00304208 + atom 25 type 1 force = 0.00000000 0.00418974 0.00078182 + atom 26 type 1 force = 0.00000000 0.00000000 -0.02118952 + atom 27 type 1 force = 0.00000000 -0.00418974 0.00078182 + atom 28 type 1 force = 0.00000000 -0.00288075 -0.00046319 + atom 29 type 1 force = 0.00000000 0.00288075 -0.00046319 + atom 30 type 1 force = 0.00000000 0.00000000 0.00304884 + atom 31 type 1 force = -0.00455670 -0.00455670 0.00099469 + atom 32 type 1 force = -0.00455670 0.00455670 0.00099469 + atom 33 type 1 force = -0.00288075 0.00000000 -0.00046319 + atom 34 type 1 force = 0.00455670 -0.00455670 0.00099469 + atom 35 type 1 force = 0.00455670 0.00455670 0.00099469 + atom 36 type 1 force = 0.00288075 -0.00000000 -0.00046319 + atom 37 type 2 force = 0.00000000 0.00000000 0.02217504 + + Total force = 0.035732 Total SCF correction = 0.000024 + Energy error = 2.0E-03 Ry + Gradient error = 2.2E-02 Ry/Bohr + + number of scf cycles = 13 + number of bfgs steps = 12 + + energy old = -1463.1625626689 Ry + energy new = -1463.1645272443 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2812758765 bohr + new conv_thr = 0.0000000196 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999972 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999946 0.0000000000 0 0 0 +Al 0.9999999972 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999972 0.9999999972 0.0000000000 0 0 0 +Al 0.9999999972 1.9999999946 0.0000000000 0 0 0 +Al 1.9999999946 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999946 0.9999999972 0.0000000000 0 0 0 +Al 1.9999999946 1.9999999946 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067671 0 0 0 +Al 0.4999999986 1.4999999960 0.7071067671 0 0 0 +Al 0.4999999986 2.4999999931 0.7071067671 0 0 0 +Al 1.4999999960 0.4999999986 0.7071067671 0 0 0 +Al 1.4999999960 1.4999999960 0.7071067671 0 0 0 +Al 1.4999999960 2.4999999931 0.7071067671 0 0 0 +Al 2.4999999931 0.4999999986 0.7071067671 0 0 0 +Al 2.4999999931 1.4999999960 0.7071067671 0 0 0 +Al 2.4999999931 2.4999999931 0.7071067671 0 0 0 +Al -0.0033187645 0.0033187645 1.4337868723 +Al 0.0012327513 0.9999999972 1.4450808534 +Al -0.0033187645 1.9966812301 1.4337832766 +Al 1.0033187617 0.0033187645 1.4337832766 +Al 0.9987672460 0.9999999972 1.4450798947 +Al 1.0033187617 1.9966812301 1.4337823179 +Al 1.9999999946 -0.0012327513 1.4450808534 +Al 1.9999999946 0.9999999972 1.4665835745 +Al 1.9999999946 2.0012327458 1.4450798947 +Al 0.4999999986 0.5115556986 2.1811813159 +Al 0.4999999986 1.4884442960 2.1811801279 +Al 0.4999999986 2.4999999931 2.1315339559 +Al 1.4972880068 0.4972880096 2.1551825123 +Al 1.4972880068 1.5027119850 2.1551847698 +Al 1.5115556959 2.4999999931 2.1811801279 +Al 2.5027119823 0.4972880096 2.1551837003 +Al 2.5027119823 1.5027119850 2.1551825123 +Al 2.4884442933 2.4999999931 2.1811813159 +O 1.9999999993 0.9999999996 2.2965764432 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.162E-04 0.000E+00 + + total cpu time spent up to now is 6315.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 16.3 + + negative rho (up, down): 5.019E-04 0.000E+00 + + total cpu time spent up to now is 6374.4 secs + + total energy = -1463.16504393 Ry + estimated scf accuracy < 0.02966521 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.60E-05, avg # of iterations = 2.3 + + negative rho (up, down): 5.660E-04 0.000E+00 + + total cpu time spent up to now is 6398.3 secs + + total energy = -1463.16747453 Ry + estimated scf accuracy < 0.00348553 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.06E-06, avg # of iterations = 5.7 + + negative rho (up, down): 6.380E-04 0.000E+00 + + total cpu time spent up to now is 6424.7 secs + + total energy = -1463.16692270 Ry + estimated scf accuracy < 0.00188443 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.65E-06, avg # of iterations = 2.0 + + negative rho (up, down): 6.503E-04 0.000E+00 + + total cpu time spent up to now is 6448.8 secs + + total energy = -1463.16713804 Ry + estimated scf accuracy < 0.00030849 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.71E-07, avg # of iterations = 6.0 + + negative rho (up, down): 6.300E-04 0.000E+00 + + total cpu time spent up to now is 6474.5 secs + + total energy = -1463.16718184 Ry + estimated scf accuracy < 0.00003505 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.07E-08, avg # of iterations = 9.7 + + negative rho (up, down): 6.059E-04 0.000E+00 + + total cpu time spent up to now is 6508.0 secs + + total energy = -1463.16718813 Ry + estimated scf accuracy < 0.00005346 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.07E-08, avg # of iterations = 4.0 + + negative rho (up, down): 5.848E-04 0.000E+00 + + total cpu time spent up to now is 6533.7 secs + + total energy = -1463.16719934 Ry + estimated scf accuracy < 0.00000345 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.03E-09, avg # of iterations = 7.0 + + negative rho (up, down): 5.557E-04 0.000E+00 + + total cpu time spent up to now is 6561.6 secs + + total energy = -1463.16719997 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.92E-10, avg # of iterations = 7.7 + + negative rho (up, down): 5.403E-04 0.000E+00 + + total cpu time spent up to now is 6592.1 secs + + total energy = -1463.16720014 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.73E-10, avg # of iterations = 3.3 + + negative rho (up, down): 5.117E-04 0.000E+00 + + total cpu time spent up to now is 6616.8 secs + + total energy = -1463.16720020 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.54E-11, avg # of iterations = 10.7 + + negative rho (up, down): 4.853E-04 0.000E+00 + + total cpu time spent up to now is 6644.3 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -20.0410 -10.2960 -8.9879 -8.8603 -8.8213 -8.0373 -8.0004 -7.7413 + -7.6861 -7.3790 -7.1059 -7.0914 -6.8118 -6.4465 -6.4271 -6.3493 + -6.1325 -5.8848 -5.4803 -5.3459 -5.2720 -5.1344 -4.7881 -4.5826 + -4.2999 -4.2338 -4.0230 -3.7391 -3.6087 -3.4116 -3.3116 -2.8315 + -2.7718 -2.6184 -2.4940 -2.1263 -2.1109 -2.0775 -1.9288 -1.8112 + -1.7301 -1.7235 -1.6209 -1.5253 -1.4674 -1.2836 -1.1358 -0.9039 + -0.7265 -0.6308 -0.5623 -0.4188 -0.3274 -0.2947 -0.2693 -0.2204 + -0.1905 -0.0564 0.1473 0.3164 0.4156 0.5929 0.7097 0.7254 + 0.8646 1.0006 1.0148 1.1292 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -20.0410 -10.0515 -9.5608 -8.7750 -8.6157 -8.3310 -8.1619 -7.7927 + -7.5621 -7.3544 -7.1595 -6.8699 -6.6759 -6.5557 -6.4627 -6.0678 + -5.9990 -5.7773 -5.3400 -5.1743 -5.0929 -4.9618 -4.7208 -4.3889 + -4.1560 -4.0083 -3.8600 -3.7739 -3.6832 -3.5881 -3.4105 -3.2005 + -3.1620 -3.0584 -2.7723 -2.7139 -2.5309 -2.3606 -2.3124 -1.9781 + -1.8795 -1.6743 -1.6239 -1.5364 -1.4109 -1.3532 -1.2537 -1.0963 + -1.0374 -0.9090 -0.7646 -0.6656 -0.3394 -0.1919 -0.1428 0.1073 + 0.2417 0.3138 0.4015 0.4178 0.5832 0.6509 0.6861 0.8548 + 1.0775 1.1855 1.2986 1.5697 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -20.0410 -9.8073 -9.3478 -9.2900 -8.8490 -8.5466 -8.2535 -7.9922 + -7.7625 -7.1447 -7.0666 -6.3459 -6.3228 -6.1904 -5.9585 -5.8612 + -5.7646 -5.6661 -5.4850 -5.1793 -5.0325 -4.8891 -4.8442 -4.7372 + -4.4040 -4.3687 -4.3491 -4.0265 -3.5709 -3.5190 -3.4697 -3.2147 + -3.1274 -3.0281 -2.9858 -2.9111 -2.7849 -2.7081 -2.4650 -2.3040 + -2.0995 -2.0575 -1.5800 -1.3940 -1.3893 -1.2613 -1.1072 -0.9646 + -0.7594 -0.6896 -0.6622 -0.4955 -0.2751 -0.2509 -0.0469 0.1019 + 0.3003 0.3307 0.5433 0.6679 0.6704 0.7179 0.9334 1.0279 + 1.0906 1.3429 1.4288 1.4873 + + the Fermi energy is 0.1731 ev + +! total energy = -1463.16720026 Ry + total all-electron energy = -17633.154230 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.01105013 Ry + internal energy E=F+TS = -1463.15615013 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1697.31193597 Ry + hartree contribution = 877.44662825 Ry + xc contribution = -98.63481322 Ry + ewald contribution = 713.25323960 Ry + one-center paw contrib. = -1257.90926879 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 4.853E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00147010 0.00147010 -0.00537065 + atom 2 type 1 force = 0.00116201 0.00000000 -0.00660332 + atom 3 type 1 force = -0.00147010 -0.00147010 -0.00537065 + atom 4 type 1 force = 0.00147010 0.00147010 -0.00537065 + atom 5 type 1 force = -0.00116201 0.00000000 -0.00660332 + atom 6 type 1 force = 0.00147010 -0.00147010 -0.00537065 + atom 7 type 1 force = 0.00000000 -0.00116201 -0.00660332 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00397023 + atom 9 type 1 force = 0.00000000 0.00116201 -0.00660332 + atom 10 type 1 force = 0.00000000 -0.00009521 0.00649422 + atom 11 type 1 force = 0.00000000 0.00009521 0.00649422 + atom 12 type 1 force = 0.00000000 0.00000000 0.00779840 + atom 13 type 1 force = 0.00129030 0.00129030 0.00473360 + atom 14 type 1 force = 0.00129030 -0.00129030 0.00473360 + atom 15 type 1 force = -0.00009521 0.00000000 0.00649422 + atom 16 type 1 force = -0.00129030 0.00129030 0.00473360 + atom 17 type 1 force = -0.00129030 -0.00129030 0.00473360 + atom 18 type 1 force = 0.00009521 0.00000000 0.00649422 + atom 19 type 1 force = 0.00213643 -0.00213643 -0.00330745 + atom 20 type 1 force = -0.00392896 0.00000000 0.00218194 + atom 21 type 1 force = 0.00213643 0.00213643 -0.00330745 + atom 22 type 1 force = -0.00213643 -0.00213643 -0.00330745 + atom 23 type 1 force = 0.00392896 0.00000000 0.00218194 + atom 24 type 1 force = -0.00213643 0.00213643 -0.00330745 + atom 25 type 1 force = -0.00000000 0.00392896 0.00218194 + atom 26 type 1 force = 0.00000000 0.00000000 -0.03351759 + atom 27 type 1 force = 0.00000000 -0.00392896 0.00218194 + atom 28 type 1 force = 0.00000000 -0.00452857 -0.00094315 + atom 29 type 1 force = 0.00000000 0.00452857 -0.00094315 + atom 30 type 1 force = 0.00000000 0.00000000 0.00671813 + atom 31 type 1 force = -0.00614012 -0.00614012 0.00239861 + atom 32 type 1 force = -0.00614012 0.00614012 0.00239861 + atom 33 type 1 force = -0.00452857 0.00000000 -0.00094315 + atom 34 type 1 force = 0.00614012 -0.00614012 0.00239861 + atom 35 type 1 force = 0.00614012 0.00614012 0.00239861 + atom 36 type 1 force = 0.00452857 0.00000000 -0.00094315 + atom 37 type 2 force = 0.00000000 0.00000000 0.02463611 + + Total force = 0.048444 Total SCF correction = 0.000160 + Energy error = 2.7E-03 Ry + Gradient error = 3.4E-02 Ry/Bohr + + number of scf cycles = 14 + number of bfgs steps = 13 + + energy old = -1463.1645272443 Ry + energy new = -1463.1672002630 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.4219138147 bohr + new conv_thr = 0.0000000267 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999962 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999962 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999962 1.4999999962 0.7071067672 0 0 0 +Al 1.4999999962 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999962 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0074313910 0.0074313910 1.4351179139 +Al -0.0042692803 0.9999999974 1.4428490146 +Al -0.0074313910 1.9925686039 1.4351143182 +Al 1.0074313885 0.0074313910 1.4351143182 +Al 1.0042692778 0.9999999974 1.4428480559 +Al 1.0074313885 1.9925686039 1.4351133595 +Al 1.9999999949 0.0042692803 1.4428490146 +Al 1.9999999949 0.9999999974 1.4755505672 +Al 1.9999999949 1.9957307146 1.4428480559 +Al 0.4999999987 0.5155395471 2.1810612054 +Al 0.4999999987 1.4844604478 2.1810600174 +Al 0.4999999987 2.4999999936 2.1120985758 +Al 1.5095525250 0.5095525276 2.1582516847 +Al 1.5095525250 1.4904474673 2.1582539422 +Al 1.5155395446 2.4999999936 2.1810600174 +Al 2.4904474648 0.5095525276 2.1582528727 +Al 2.4904474648 1.4904474673 2.1582516847 +Al 2.4844604453 2.4999999936 2.1810612054 +O 1.9999999996 0.9999999998 2.3747895644 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.789E-04 0.000E+00 + + total cpu time spent up to now is 6665.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 3 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 17.3 + + negative rho (up, down): 6.012E-04 0.000E+00 + + total cpu time spent up to now is 6729.9 secs + + total energy = -1463.16198189 Ry + estimated scf accuracy < 0.08150121 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.15E-05, avg # of iterations = 2.3 + + negative rho (up, down): 7.391E-04 0.000E+00 + + total cpu time spent up to now is 6753.8 secs + + total energy = -1463.17081393 Ry + estimated scf accuracy < 0.00831444 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.29E-06, avg # of iterations = 6.0 + + negative rho (up, down): 1.042E-03 0.000E+00 + + total cpu time spent up to now is 6779.9 secs + + total energy = -1463.16837113 Ry + estimated scf accuracy < 0.00471886 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.14E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.072E-03 0.000E+00 + + total cpu time spent up to now is 6804.0 secs + + total energy = -1463.16908295 Ry + estimated scf accuracy < 0.00100266 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.80E-07, avg # of iterations = 4.3 + + negative rho (up, down): 1.033E-03 0.000E+00 + + total cpu time spent up to now is 6829.2 secs + + total energy = -1463.16918040 Ry + estimated scf accuracy < 0.00019178 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.68E-07, avg # of iterations = 8.3 + + negative rho (up, down): 9.236E-04 0.000E+00 + + total cpu time spent up to now is 6859.8 secs + + total energy = -1463.16923310 Ry + estimated scf accuracy < 0.00004316 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-08, avg # of iterations = 5.0 + + negative rho (up, down): 8.538E-04 0.000E+00 + + total cpu time spent up to now is 6889.0 secs + + total energy = -1463.16919419 Ry + estimated scf accuracy < 0.00022997 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-08, avg # of iterations = 4.0 + + negative rho (up, down): 8.499E-04 0.000E+00 + + total cpu time spent up to now is 6915.9 secs + + total energy = -1463.16921920 Ry + estimated scf accuracy < 0.00002695 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.36E-08, avg # of iterations = 1.0 + + negative rho (up, down): 8.146E-04 0.000E+00 + + total cpu time spent up to now is 6938.0 secs + + total energy = -1463.16921638 Ry + estimated scf accuracy < 0.00002043 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.79E-08, avg # of iterations = 2.7 + + negative rho (up, down): 6.921E-04 0.000E+00 + + total cpu time spent up to now is 6961.0 secs + + total energy = -1463.16921522 Ry + estimated scf accuracy < 0.00000437 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.83E-09, avg # of iterations = 8.0 + + negative rho (up, down): 6.496E-04 0.000E+00 + + total cpu time spent up to now is 6993.8 secs + + total energy = -1463.16921793 Ry + estimated scf accuracy < 0.00001525 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.83E-09, avg # of iterations = 1.3 + + negative rho (up, down): 5.906E-04 0.000E+00 + + total cpu time spent up to now is 7016.4 secs + + total energy = -1463.16921621 Ry + estimated scf accuracy < 0.00000927 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.83E-09, avg # of iterations = 2.7 + + negative rho (up, down): 5.626E-04 0.000E+00 + + total cpu time spent up to now is 7041.3 secs + + total energy = -1463.16921686 Ry + estimated scf accuracy < 0.00000056 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.95E-10, avg # of iterations = 7.7 + + negative rho (up, down): 5.046E-04 0.000E+00 + + total cpu time spent up to now is 7067.5 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.7170 -10.3194 -9.0148 -8.8583 -8.8434 -7.9547 -7.9247 -7.7197 + -7.6962 -7.3747 -7.0493 -7.0126 -6.8171 -6.4336 -6.4282 -6.3432 + -6.1445 -5.8738 -5.4631 -5.3345 -5.2682 -5.1263 -4.8217 -4.5059 + -4.3028 -4.2164 -4.0514 -3.7350 -3.6000 -3.4376 -3.3266 -2.8427 + -2.7686 -2.6112 -2.4976 -2.1592 -2.1362 -2.0904 -1.9587 -1.8310 + -1.7417 -1.7145 -1.6478 -1.5595 -1.4992 -1.2883 -1.1342 -0.9091 + -0.7534 -0.7147 -0.5799 -0.4310 -0.3437 -0.2987 -0.2935 -0.2436 + -0.2047 -0.1039 0.1335 0.3120 0.3865 0.5930 0.6888 0.6961 + 0.8581 0.9806 1.0122 1.1176 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.7170 -10.0724 -9.5800 -8.7899 -8.6120 -8.3446 -8.1384 -7.7108 + -7.5246 -7.2416 -7.1570 -6.8209 -6.6602 -6.5780 -6.4603 -6.0655 + -5.9864 -5.7470 -5.2930 -5.1763 -5.1080 -4.9709 -4.6814 -4.3244 + -4.1703 -4.0037 -3.8908 -3.7729 -3.6990 -3.6093 -3.4330 -3.1967 + -3.1883 -3.0563 -2.8036 -2.7421 -2.5827 -2.3836 -2.3064 -1.9992 + -1.8814 -1.6584 -1.6478 -1.5571 -1.4251 -1.3838 -1.2782 -1.1670 + -1.0376 -0.9422 -0.7871 -0.6766 -0.3510 -0.2178 -0.1568 0.0667 + 0.2178 0.2879 0.3908 0.4207 0.5459 0.5876 0.6702 0.8608 + 1.0604 1.1821 1.3244 1.5514 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.7170 -9.8260 -9.3507 -9.3202 -8.8527 -8.5605 -8.1976 -8.0405 + -7.7023 -6.9607 -6.9449 -6.3473 -6.3390 -6.1811 -5.9520 -5.8735 + -5.7816 -5.6557 -5.4197 -5.0979 -5.0295 -4.9082 -4.8612 -4.7177 + -4.4263 -4.4042 -4.3874 -4.0037 -3.5668 -3.5667 -3.4745 -3.2262 + -3.1282 -3.0541 -3.0202 -2.8893 -2.8664 -2.6960 -2.4724 -2.3228 + -2.0974 -2.0921 -1.6688 -1.4121 -1.3909 -1.2510 -1.1139 -0.9961 + -0.7728 -0.7219 -0.7092 -0.5901 -0.2692 -0.2459 -0.0362 0.0882 + 0.2763 0.3444 0.5301 0.6344 0.6447 0.6962 0.8911 1.0428 + 1.1019 1.3263 1.4194 1.4892 + + the Fermi energy is 0.1544 ev + +! total energy = -1463.16921710 Ry + total all-electron energy = -17633.156246 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.01106298 Ry + internal energy E=F+TS = -1463.15815411 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1685.29406526 Ry + hartree contribution = 871.43556905 Ry + xc contribution = -98.62014066 Ry + ewald contribution = 707.23132116 Ry + one-center paw contrib. = -1257.91083841 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.046E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00168675 0.00168675 -0.00479665 + atom 2 type 1 force = 0.00033320 0.00000000 -0.00684638 + atom 3 type 1 force = -0.00168675 -0.00168675 -0.00479665 + atom 4 type 1 force = 0.00168675 0.00168675 -0.00479665 + atom 5 type 1 force = -0.00033320 0.00000000 -0.00684638 + atom 6 type 1 force = 0.00168675 -0.00168675 -0.00479665 + atom 7 type 1 force = 0.00000000 -0.00033320 -0.00684638 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00459500 + atom 9 type 1 force = 0.00000000 0.00033320 -0.00684638 + atom 10 type 1 force = -0.00000000 -0.00020614 0.00603402 + atom 11 type 1 force = 0.00000000 0.00020614 0.00603402 + atom 12 type 1 force = 0.00000000 0.00000000 0.00930702 + atom 13 type 1 force = 0.00228829 0.00228829 0.00452051 + atom 14 type 1 force = 0.00228829 -0.00228829 0.00452051 + atom 15 type 1 force = -0.00020614 0.00000000 0.00603402 + atom 16 type 1 force = -0.00228829 0.00228829 0.00452051 + atom 17 type 1 force = -0.00228829 -0.00228829 0.00452051 + atom 18 type 1 force = 0.00020614 -0.00000000 0.00603402 + atom 19 type 1 force = 0.00297774 -0.00297774 -0.00324008 + atom 20 type 1 force = -0.00166577 -0.00000000 0.00378798 + atom 21 type 1 force = 0.00297774 0.00297774 -0.00324008 + atom 22 type 1 force = -0.00297774 -0.00297774 -0.00324008 + atom 23 type 1 force = 0.00166577 0.00000000 0.00378798 + atom 24 type 1 force = -0.00297774 0.00297774 -0.00324008 + atom 25 type 1 force = 0.00000000 0.00166577 0.00378798 + atom 26 type 1 force = 0.00000000 0.00000000 -0.04775669 + atom 27 type 1 force = -0.00000000 -0.00166577 0.00378798 + atom 28 type 1 force = 0.00000000 -0.00655110 -0.00189097 + atom 29 type 1 force = 0.00000000 0.00655110 -0.00189097 + atom 30 type 1 force = 0.00000000 0.00000000 0.01192323 + atom 31 type 1 force = -0.00707106 -0.00707106 0.00647100 + atom 32 type 1 force = -0.00707106 0.00707106 0.00647100 + atom 33 type 1 force = -0.00655110 0.00000000 -0.00189097 + atom 34 type 1 force = 0.00707106 -0.00707106 0.00647100 + atom 35 type 1 force = 0.00707106 0.00707106 0.00647100 + atom 36 type 1 force = 0.00655110 0.00000000 -0.00189097 + atom 37 type 2 force = 0.00000000 0.00000000 0.01496371 + + Total force = 0.059847 Total SCF correction = 0.000064 + Energy error = 2.0E-03 Ry + Gradient error = 4.8E-02 Ry/Bohr + + number of scf cycles = 15 + number of bfgs steps = 14 + + energy old = -1463.1672002630 Ry + energy new = -1463.1692170979 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0654004763 bohr + new conv_thr = 0.0000000202 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999973 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999948 0.0000000000 0 0 0 +Al 0.9999999973 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999973 0.9999999973 0.0000000000 0 0 0 +Al 0.9999999973 1.9999999948 0.0000000000 0 0 0 +Al 1.9999999948 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999948 0.9999999973 0.0000000000 0 0 0 +Al 1.9999999948 1.9999999948 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999962 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999935 0.7071067672 0 0 0 +Al 1.4999999962 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999962 1.4999999962 0.7071067672 0 0 0 +Al 1.4999999962 2.4999999935 0.7071067672 0 0 0 +Al 2.4999999935 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999935 1.4999999962 0.7071067672 0 0 0 +Al 2.4999999935 2.4999999935 0.7071067672 0 0 0 +Al -0.0062295613 0.0062295613 1.4331412666 +Al -0.0038997275 0.9999999973 1.4426059025 +Al -0.0062295613 1.9937704335 1.4331376709 +Al 1.0062295587 0.0062295613 1.4331376709 +Al 1.0038997249 0.9999999973 1.4426049438 +Al 1.0062295587 1.9937704335 1.4331367122 +Al 1.9999999948 0.0038997275 1.4426059025 +Al 1.9999999948 0.9999999973 1.4662350739 +Al 1.9999999948 1.9961002674 1.4426049438 +Al 0.4999999987 0.5138206596 2.1803806281 +Al 0.4999999987 1.4861793353 2.1803794401 +Al 0.4999999987 2.4999999935 2.1166602780 +Al 1.5063704801 0.5063704827 2.1580451023 +Al 1.5063704801 1.4936295122 2.1580473598 +Al 1.5138206570 2.4999999935 2.1803794401 +Al 2.4936295096 0.5063704827 2.1580462903 +Al 2.4936295096 1.4936295122 2.1580451023 +Al 2.4861793327 2.4999999935 2.1803806281 +O 1.9999999995 0.9999999997 2.3626658197 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.830E-04 0.000E+00 + + total cpu time spent up to now is 7088.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.7 + + negative rho (up, down): 4.762E-04 0.000E+00 + + total cpu time spent up to now is 7127.6 secs + + total energy = -1463.17200511 Ry + estimated scf accuracy < 0.00071512 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.27E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.456E-04 0.000E+00 + + total cpu time spent up to now is 7149.7 secs + + total energy = -1463.17192142 Ry + estimated scf accuracy < 0.00031773 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.79E-07, avg # of iterations = 4.3 + + negative rho (up, down): 4.400E-04 0.000E+00 + + total cpu time spent up to now is 7174.6 secs + + total energy = -1463.17196845 Ry + estimated scf accuracy < 0.00001196 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-08, avg # of iterations = 10.0 + + negative rho (up, down): 4.424E-04 0.000E+00 + + total cpu time spent up to now is 7210.1 secs + + total energy = -1463.17197378 Ry + estimated scf accuracy < 0.00000412 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.62E-09, avg # of iterations = 3.3 + + negative rho (up, down): 4.481E-04 0.000E+00 + + total cpu time spent up to now is 7233.5 secs + + total energy = -1463.17197349 Ry + estimated scf accuracy < 0.00000146 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-09, avg # of iterations = 8.7 + + negative rho (up, down): 4.512E-04 0.000E+00 + + total cpu time spent up to now is 7263.5 secs + + total energy = -1463.17197432 Ry + estimated scf accuracy < 0.00000103 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.00E-10, avg # of iterations = 1.3 + + negative rho (up, down): 4.585E-04 0.000E+00 + + total cpu time spent up to now is 7286.2 secs + + total energy = -1463.17197429 Ry + estimated scf accuracy < 0.00000037 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.21E-10, avg # of iterations = 6.3 + + negative rho (up, down): 4.710E-04 0.000E+00 + + total cpu time spent up to now is 7312.1 secs + + total energy = -1463.17197433 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.36E-11, avg # of iterations = 8.3 + + negative rho (up, down): 4.738E-04 0.000E+00 + + total cpu time spent up to now is 7345.5 secs + + total energy = -1463.17197436 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.36E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.882E-04 0.000E+00 + + total cpu time spent up to now is 7368.1 secs + + total energy = -1463.17197434 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.36E-11, avg # of iterations = 8.3 + + negative rho (up, down): 4.875E-04 0.000E+00 + + total cpu time spent up to now is 7398.8 secs + + total energy = -1463.17197437 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.36E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.884E-04 0.000E+00 + + total cpu time spent up to now is 7420.6 secs + + total energy = -1463.17197438 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.58E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.890E-04 0.000E+00 + + total cpu time spent up to now is 7442.5 secs + + total energy = -1463.17197437 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.58E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.958E-04 0.000E+00 + + total cpu time spent up to now is 7464.4 secs + + total energy = -1463.17197436 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.58E-11, avg # of iterations = 2.7 + + negative rho (up, down): 4.961E-04 0.000E+00 + + total cpu time spent up to now is 7489.8 secs + + total energy = -1463.17197437 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.78E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.013E-04 0.000E+00 + + total cpu time spent up to now is 7508.3 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.7077 -10.3206 -9.0037 -8.8588 -8.8451 -7.9583 -7.9244 -7.7179 + -7.6816 -7.3787 -7.0370 -7.0100 -6.8225 -6.4354 -6.4158 -6.3413 + -6.1416 -5.8672 -5.4556 -5.3377 -5.2677 -5.1312 -4.8117 -4.5076 + -4.3021 -4.2211 -4.0437 -3.7386 -3.5965 -3.4398 -3.3268 -2.8449 + -2.7695 -2.6103 -2.4996 -2.1459 -2.1399 -2.0910 -1.9563 -1.8294 + -1.7415 -1.7186 -1.6452 -1.5571 -1.4988 -1.2875 -1.1361 -0.9036 + -0.7525 -0.6944 -0.5742 -0.4269 -0.3382 -0.2934 -0.2920 -0.2483 + -0.2070 -0.0962 0.1351 0.3107 0.3961 0.5903 0.6920 0.6970 + 0.8588 0.9811 1.0110 1.1138 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.7077 -10.0737 -9.5810 -8.7800 -8.6139 -8.3319 -8.1403 -7.7137 + -7.5187 -7.2399 -7.1544 -6.8203 -6.6492 -6.5791 -6.4592 -6.0617 + -5.9856 -5.7325 -5.2898 -5.1787 -5.1118 -4.9695 -4.6819 -4.3295 + -4.1750 -4.0064 -3.8835 -3.7751 -3.6965 -3.6060 -3.4275 -3.2012 + -3.1875 -3.0586 -2.8028 -2.7418 -2.5682 -2.3771 -2.3088 -1.9938 + -1.8844 -1.6638 -1.6429 -1.5516 -1.4230 -1.3782 -1.2793 -1.1498 + -1.0411 -0.9408 -0.7887 -0.6761 -0.3480 -0.2164 -0.1565 0.0754 + 0.2199 0.2934 0.3916 0.4141 0.5505 0.5945 0.6695 0.8578 + 1.0624 1.1836 1.3206 1.5553 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.7076 -9.8274 -9.3512 -9.3218 -8.8541 -8.5509 -8.1948 -8.0221 + -7.6983 -6.9589 -6.9379 -6.3546 -6.3396 -6.1771 -5.9406 -5.8767 + -5.7882 -5.6559 -5.4137 -5.1101 -5.0272 -4.9040 -4.8647 -4.7192 + -4.4197 -4.3995 -4.3863 -3.9975 -3.5694 -3.5547 -3.4702 -3.2208 + -3.1271 -3.0524 -3.0195 -2.8975 -2.8508 -2.7043 -2.4728 -2.3231 + -2.0952 -2.0940 -1.6458 -1.4143 -1.3969 -1.2549 -1.1154 -0.9867 + -0.7774 -0.7163 -0.6980 -0.5793 -0.2712 -0.2472 -0.0419 0.0857 + 0.2763 0.3425 0.5303 0.6376 0.6495 0.6943 0.9006 1.0355 + 1.0985 1.3274 1.4238 1.4954 + + the Fermi energy is 0.1561 ev + +! total energy = -1463.17197436 Ry + total all-electron energy = -17633.159004 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.01119853 Ry + internal energy E=F+TS = -1463.16077583 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1687.34377704 Ry + hartree contribution = 872.46922997 Ry + xc contribution = -98.61729299 Ry + ewald contribution = 708.24053327 Ry + one-center paw contrib. = -1257.90946904 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 5.013E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00165590 0.00165590 -0.00499909 + atom 2 type 1 force = 0.00046357 0.00000000 -0.00683944 + atom 3 type 1 force = -0.00165590 -0.00165590 -0.00499909 + atom 4 type 1 force = 0.00165590 0.00165590 -0.00499909 + atom 5 type 1 force = -0.00046357 0.00000000 -0.00683944 + atom 6 type 1 force = 0.00165590 -0.00165590 -0.00499909 + atom 7 type 1 force = 0.00000000 -0.00046357 -0.00683944 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00462766 + atom 9 type 1 force = 0.00000000 0.00046357 -0.00683944 + atom 10 type 1 force = -0.00000000 -0.00005432 0.00589698 + atom 11 type 1 force = -0.00000000 0.00005432 0.00589698 + atom 12 type 1 force = 0.00000000 0.00000000 0.00857614 + atom 13 type 1 force = 0.00192038 0.00192038 0.00404525 + atom 14 type 1 force = 0.00192038 -0.00192038 0.00404525 + atom 15 type 1 force = -0.00005432 0.00000000 0.00589698 + atom 16 type 1 force = -0.00192038 0.00192038 0.00404525 + atom 17 type 1 force = -0.00192038 -0.00192038 0.00404525 + atom 18 type 1 force = 0.00005432 -0.00000000 0.00589698 + atom 19 type 1 force = 0.00269379 -0.00269379 -0.00261000 + atom 20 type 1 force = -0.00166496 -0.00000000 0.00396115 + atom 21 type 1 force = 0.00269379 0.00269379 -0.00261000 + atom 22 type 1 force = -0.00269379 -0.00269379 -0.00261000 + atom 23 type 1 force = 0.00166496 0.00000000 0.00396115 + atom 24 type 1 force = -0.00269379 0.00269379 -0.00261000 + atom 25 type 1 force = 0.00000000 0.00166496 0.00396115 + atom 26 type 1 force = 0.00000000 0.00000000 -0.04064415 + atom 27 type 1 force = -0.00000000 -0.00166496 0.00396115 + atom 28 type 1 force = 0.00000000 -0.00561735 -0.00182834 + atom 29 type 1 force = 0.00000000 0.00561735 -0.00182834 + atom 30 type 1 force = 0.00000000 0.00000000 0.01027947 + atom 31 type 1 force = -0.00475436 -0.00475436 0.00499200 + atom 32 type 1 force = -0.00475436 0.00475436 0.00499200 + atom 33 type 1 force = -0.00561735 0.00000000 -0.00182834 + atom 34 type 1 force = 0.00475436 -0.00475436 0.00499200 + atom 35 type 1 force = 0.00475436 0.00475436 0.00499200 + atom 36 type 1 force = 0.00561735 0.00000000 -0.00182834 + atom 37 type 2 force = 0.00000000 0.00000000 0.01594218 + + Total force = 0.050902 Total SCF correction = 0.000154 + Energy error = 2.8E-03 Ry + Gradient error = 4.1E-02 Ry/Bohr + + number of scf cycles = 16 + number of bfgs steps = 15 + + energy old = -1463.1692170979 Ry + energy new = -1463.1719743598 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0719405239 bohr + new conv_thr = 0.0000000276 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999973 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999973 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999973 0.9999999973 0.0000000000 0 0 0 +Al 0.9999999973 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999973 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999962 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999962 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999962 1.4999999962 0.7071067672 0 0 0 +Al 1.4999999962 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999962 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0062130494 0.0062130494 1.4324270449 +Al -0.0051171752 0.9999999973 1.4427900584 +Al -0.0062130494 1.9937869455 1.4324234492 +Al 1.0062130469 0.0062130494 1.4324234492 +Al 1.0051171726 0.9999999973 1.4427890997 +Al 1.0062130469 1.9937869455 1.4324224905 +Al 1.9999999949 0.0051171752 1.4427900584 +Al 1.9999999949 0.9999999973 1.4596729106 +Al 1.9999999949 1.9948828197 1.4427890997 +Al 0.4999999987 0.5131940136 2.1812005465 +Al 0.4999999987 1.4868059813 2.1811993585 +Al 0.4999999987 2.4999999936 2.1171993254 +Al 1.5071225667 0.5071225692 2.1605231006 +Al 1.5071225667 1.4928774257 2.1605253581 +Al 1.5131940110 2.4999999936 2.1811993585 +Al 2.4928774231 0.5071225692 2.1605242886 +Al 2.4928774231 1.4928774257 2.1605231006 +Al 2.4868059787 2.4999999936 2.1812005465 +O 1.9999999996 0.9999999997 2.3760019389 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.635E-04 0.000E+00 + + total cpu time spent up to now is 7529.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.3 + + negative rho (up, down): 5.022E-04 0.000E+00 + + total cpu time spent up to now is 7564.1 secs + + total energy = -1463.17463606 Ry + estimated scf accuracy < 0.00062683 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.50E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.407E-04 0.000E+00 + + total cpu time spent up to now is 7587.2 secs + + total energy = -1463.17462997 Ry + estimated scf accuracy < 0.00017288 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-07, avg # of iterations = 5.0 + + negative rho (up, down): 5.985E-04 0.000E+00 + + total cpu time spent up to now is 7612.3 secs + + total energy = -1463.17462729 Ry + estimated scf accuracy < 0.00004118 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-08, avg # of iterations = 7.0 + + negative rho (up, down): 6.070E-04 0.000E+00 + + total cpu time spent up to now is 7641.2 secs + + total energy = -1463.17463850 Ry + estimated scf accuracy < 0.00000245 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.14E-09, avg # of iterations = 12.0 + + negative rho (up, down): 6.013E-04 0.000E+00 + + total cpu time spent up to now is 7674.9 secs + + total energy = -1463.17463947 Ry + estimated scf accuracy < 0.00000061 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-10, avg # of iterations = 5.7 + + negative rho (up, down): 5.911E-04 0.000E+00 + + total cpu time spent up to now is 7701.2 secs + + total energy = -1463.17463955 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-10, avg # of iterations = 5.3 + + negative rho (up, down): 5.546E-04 0.000E+00 + + total cpu time spent up to now is 7726.3 secs + + total energy = -1463.17463957 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-11, avg # of iterations = 6.7 + + negative rho (up, down): 5.386E-04 0.000E+00 + + total cpu time spent up to now is 7754.2 secs + + total energy = -1463.17463959 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.96E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.048E-04 0.000E+00 + + total cpu time spent up to now is 7774.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.5957 -10.3237 -9.0002 -8.8543 -8.8481 -7.9413 -7.9049 -7.7021 + -7.6655 -7.3772 -7.0041 -6.9702 -6.8279 -6.4296 -6.4045 -6.3298 + -6.1331 -5.8521 -5.4460 -5.3350 -5.2630 -5.1292 -4.8081 -4.4876 + -4.2996 -4.2182 -4.0476 -3.7403 -3.5839 -3.4445 -3.3271 -2.8501 + -2.7682 -2.6084 -2.5027 -2.1448 -2.1427 -2.0904 -1.9623 -1.8348 + -1.7471 -1.7192 -1.6464 -1.5609 -1.5042 -1.2878 -1.1379 -0.8975 + -0.7547 -0.6990 -0.5724 -0.4259 -0.3409 -0.2950 -0.2896 -0.2576 + -0.2122 -0.0996 0.1312 0.3079 0.3971 0.5841 0.6907 0.6939 + 0.8556 0.9771 1.0118 1.1138 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.5957 -10.0763 -9.5828 -8.7741 -8.6114 -8.3216 -8.1337 -7.6929 + -7.4980 -7.1974 -7.1469 -6.7963 -6.6315 -6.5826 -6.4509 -6.0548 + -5.9728 -5.7106 -5.2725 -5.1771 -5.1164 -4.9660 -4.6713 -4.3093 + -4.1794 -4.0049 -3.8860 -3.7738 -3.6984 -3.6059 -3.4287 -3.2035 + -3.1894 -3.0568 -2.8066 -2.7449 -2.5675 -2.3766 -2.3089 -1.9941 + -1.8876 -1.6636 -1.6447 -1.5541 -1.4238 -1.3823 -1.2840 -1.1564 + -1.0462 -0.9432 -0.7971 -0.6794 -0.3495 -0.2221 -0.1620 0.0732 + 0.2137 0.2933 0.3896 0.4125 0.5481 0.5851 0.6638 0.8555 + 1.0582 1.1818 1.3227 1.5568 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.5957 -9.8294 -9.3476 -9.3277 -8.8529 -8.5439 -8.1752 -8.0166 + -7.6771 -6.8911 -6.8845 -6.3613 -6.3394 -6.1652 -5.9288 -5.8801 + -5.7982 -5.6465 -5.3970 -5.0887 -5.0212 -4.9002 -4.8683 -4.7097 + -4.4175 -4.3985 -4.3914 -3.9807 -3.5723 -3.5542 -3.4654 -3.2182 + -3.1254 -3.0609 -3.0272 -2.8978 -2.8564 -2.7069 -2.4759 -2.3280 + -2.0996 -2.0918 -1.6487 -1.4221 -1.4019 -1.2576 -1.1191 -0.9851 + -0.7827 -0.7295 -0.6983 -0.5937 -0.2725 -0.2493 -0.0456 0.0845 + 0.2696 0.3413 0.5280 0.6347 0.6508 0.6921 0.8968 1.0322 + 1.0977 1.3213 1.4259 1.5007 + + the Fermi energy is 0.1529 ev + +! total energy = -1463.17463961 Ry + total all-electron energy = -17633.161669 Ry + estimated scf accuracy < 8.2E-09 Ry + smearing contrib. (-TS) = -0.01110610 Ry + internal energy E=F+TS = -1463.16353351 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1684.11430579 Ry + hartree contribution = 870.86198492 Ry + xc contribution = -98.59906795 Ry + ewald contribution = 706.59554789 Ry + one-center paw contrib. = -1257.90769257 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.048E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00163632 0.00163632 -0.00503834 + atom 2 type 1 force = 0.00034121 0.00000000 -0.00682103 + atom 3 type 1 force = -0.00163632 -0.00163632 -0.00503834 + atom 4 type 1 force = 0.00163632 0.00163632 -0.00503834 + atom 5 type 1 force = -0.00034121 0.00000000 -0.00682103 + atom 6 type 1 force = 0.00163632 -0.00163632 -0.00503834 + atom 7 type 1 force = 0.00000000 -0.00034121 -0.00682103 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00480924 + atom 9 type 1 force = 0.00000000 0.00034121 -0.00682103 + atom 10 type 1 force = 0.00000000 0.00008240 0.00591519 + atom 11 type 1 force = 0.00000000 -0.00008240 0.00591519 + atom 12 type 1 force = 0.00000000 0.00000000 0.00846353 + atom 13 type 1 force = 0.00182416 0.00182416 0.00380023 + atom 14 type 1 force = 0.00182416 -0.00182416 0.00380023 + atom 15 type 1 force = 0.00008240 0.00000000 0.00591519 + atom 16 type 1 force = -0.00182416 0.00182416 0.00380023 + atom 17 type 1 force = -0.00182416 -0.00182416 0.00380023 + atom 18 type 1 force = -0.00008240 0.00000000 0.00591519 + atom 19 type 1 force = 0.00259653 -0.00259653 -0.00197843 + atom 20 type 1 force = -0.00084657 0.00000000 0.00443365 + atom 21 type 1 force = 0.00259653 0.00259653 -0.00197843 + atom 22 type 1 force = -0.00259653 -0.00259653 -0.00197843 + atom 23 type 1 force = 0.00084657 -0.00000000 0.00443365 + atom 24 type 1 force = -0.00259653 0.00259653 -0.00197843 + atom 25 type 1 force = 0.00000000 0.00084657 0.00443365 + atom 26 type 1 force = 0.00000000 0.00000000 -0.03702768 + atom 27 type 1 force = -0.00000000 -0.00084657 0.00443365 + atom 28 type 1 force = 0.00000000 -0.00525164 -0.00221307 + atom 29 type 1 force = 0.00000000 0.00525164 -0.00221307 + atom 30 type 1 force = 0.00000000 0.00000000 0.00994214 + atom 31 type 1 force = -0.00299243 -0.00299243 0.00482199 + atom 32 type 1 force = -0.00299243 0.00299243 0.00482199 + atom 33 type 1 force = -0.00525164 0.00000000 -0.00221307 + atom 34 type 1 force = 0.00299243 -0.00299243 0.00482199 + atom 35 type 1 force = 0.00299243 0.00299243 0.00482199 + atom 36 type 1 force = 0.00525164 0.00000000 -0.00221307 + atom 37 type 2 force = 0.00000000 0.00000000 0.01175049 + + Total force = 0.045317 Total SCF correction = 0.000083 + Energy error = 2.7E-03 Ry + Gradient error = 3.7E-02 Ry/Bohr + + number of scf cycles = 17 + number of bfgs steps = 16 + + energy old = -1463.1719743598 Ry + energy new = -1463.1746396080 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1079107858 bohr + new conv_thr = 0.0000000267 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999962 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999962 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999962 1.4999999962 0.7071067672 0 0 0 +Al 1.4999999962 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999962 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0054082090 0.0054082090 1.4311660191 +Al -0.0069772345 0.9999999974 1.4446125687 +Al -0.0054082090 1.9945917860 1.4311624234 +Al 1.0054082064 0.0054082090 1.4311624234 +Al 1.0069772319 0.9999999974 1.4446116100 +Al 1.0054082064 1.9945917860 1.4311614647 +Al 1.9999999949 0.0069772345 1.4446125687 +Al 1.9999999949 0.9999999974 1.4423818865 +Al 1.9999999949 1.9930227605 1.4446116100 +Al 0.4999999987 0.5109075082 2.1839160913 +Al 0.4999999987 1.4890924868 2.1839149033 +Al 0.4999999987 2.4999999936 2.1229518642 +Al 1.5074318667 0.5074318692 2.1670484056 +Al 1.5074318667 1.4925681257 2.1670506631 +Al 1.5109075056 2.4999999936 2.1839149033 +Al 2.4925681232 0.5074318692 2.1670495936 +Al 2.4925681232 1.4925681257 2.1670484056 +Al 2.4890924842 2.4999999936 2.1839160913 +O 1.9999999996 0.9999999998 2.3960061176 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.306E-04 0.000E+00 + + total cpu time spent up to now is 7795.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.0 + + negative rho (up, down): 4.771E-04 0.000E+00 + + total cpu time spent up to now is 7837.9 secs + + total energy = -1463.17975752 Ry + estimated scf accuracy < 0.00198450 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-06, avg # of iterations = 2.0 + + negative rho (up, down): 5.455E-04 0.000E+00 + + total cpu time spent up to now is 7861.3 secs + + total energy = -1463.17970460 Ry + estimated scf accuracy < 0.00061548 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.40E-07, avg # of iterations = 2.0 + + negative rho (up, down): 6.776E-04 0.000E+00 + + total cpu time spent up to now is 7884.3 secs + + total energy = -1463.17967648 Ry + estimated scf accuracy < 0.00016820 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-07, avg # of iterations = 8.3 + + negative rho (up, down): 6.993E-04 0.000E+00 + + total cpu time spent up to now is 7914.7 secs + + total energy = -1463.17971913 Ry + estimated scf accuracy < 0.00000867 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.61E-09, avg # of iterations = 9.0 + + negative rho (up, down): 6.809E-04 0.000E+00 + + total cpu time spent up to now is 7947.7 secs + + total energy = -1463.17972365 Ry + estimated scf accuracy < 0.00000343 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.01E-09, avg # of iterations = 6.0 + + negative rho (up, down): 6.576E-04 0.000E+00 + + total cpu time spent up to now is 7975.0 secs + + total energy = -1463.17972375 Ry + estimated scf accuracy < 0.00000079 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.97E-10, avg # of iterations = 6.0 + + negative rho (up, down): 6.222E-04 0.000E+00 + + total cpu time spent up to now is 8000.7 secs + + total energy = -1463.17972377 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-10, avg # of iterations = 9.3 + + negative rho (up, down): 5.839E-04 0.000E+00 + + total cpu time spent up to now is 8029.7 secs + + total energy = -1463.17972382 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.063E-04 0.000E+00 + + total cpu time spent up to now is 8050.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4165 -10.3229 -8.9856 -8.8494 -8.8401 -7.9188 -7.8735 -7.6696 + -7.6274 -7.3724 -6.9417 -6.9014 -6.8374 -6.4173 -6.3846 -6.2969 + -6.1114 -5.8214 -5.4268 -5.3281 -5.2511 -5.1223 -4.7948 -4.4591 + -4.2919 -4.2099 -4.0539 -3.7427 -3.5568 -3.4473 -3.3232 -2.8593 + -2.7653 -2.6044 -2.5089 -2.1450 -2.1331 -2.0833 -1.9698 -1.8425 + -1.7590 -1.7202 -1.6420 -1.5616 -1.5093 -1.2877 -1.1429 -0.8805 + -0.7518 -0.6948 -0.5652 -0.4205 -0.3434 -0.2941 -0.2787 -0.2765 + -0.2222 -0.0982 0.1240 0.3034 0.4055 0.5692 0.6911 0.6946 + 0.8492 0.9684 1.0177 1.1199 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4165 -10.0748 -9.5801 -8.7564 -8.6031 -8.2961 -8.1204 -7.6631 + -7.4571 -7.1412 -7.1179 -6.7538 -6.6124 -6.5652 -6.4314 -6.0441 + -5.9418 -5.6663 -5.2408 -5.1714 -5.1206 -4.9552 -4.6550 -4.2714 + -4.1829 -4.0002 -3.8870 -3.7688 -3.6986 -3.6010 -3.4286 -3.2059 + -3.1888 -3.0508 -2.8072 -2.7438 -2.5577 -2.3720 -2.3090 -1.9903 + -1.8939 -1.6667 -1.6429 -1.5553 -1.4216 -1.3868 -1.2886 -1.1587 + -1.0588 -0.9411 -0.8135 -0.6848 -0.3513 -0.2313 -0.1727 0.0747 + 0.2050 0.2989 0.3919 0.4077 0.5521 0.5740 0.6532 0.8485 + 1.0502 1.1788 1.3226 1.5661 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4164 -9.8272 -9.3346 -9.3334 -8.8461 -8.5247 -8.1408 -7.9960 + -7.6400 -6.7953 -6.7806 -6.3743 -6.3325 -6.1401 -5.9015 -5.8822 + -5.8182 -5.6249 -5.3729 -5.0469 -5.0063 -4.8852 -4.8703 -4.6868 + -4.4067 -4.3960 -4.3877 -3.9446 -3.5808 -3.5447 -3.4521 -3.2092 + -3.1198 -3.0767 -3.0363 -2.9005 -2.8577 -2.7136 -2.4833 -2.3349 + -2.1000 -2.0866 -1.6403 -1.4364 -1.4121 -1.2664 -1.1236 -0.9752 + -0.7955 -0.7481 -0.6932 -0.6127 -0.2771 -0.2555 -0.0570 0.0881 + 0.2575 0.3355 0.5260 0.6365 0.6601 0.6942 0.8975 1.0226 + 1.0927 1.3100 1.4341 1.5126 + + the Fermi energy is 0.1492 ev + +! total energy = -1463.17972384 Ry + total all-electron energy = -17633.166753 Ry + estimated scf accuracy < 0.00000003 Ry + smearing contrib. (-TS) = -0.01065695 Ry + internal energy E=F+TS = -1463.16906689 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1677.52729884 Ry + hartree contribution = 867.58350846 Ry + xc contribution = -98.55545445 Ry + ewald contribution = 703.23287690 Ry + one-center paw contrib. = -1257.90269895 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.063E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00157501 0.00157501 -0.00519980 + atom 2 type 1 force = 0.00017824 0.00000000 -0.00672628 + atom 3 type 1 force = -0.00157501 -0.00157501 -0.00519980 + atom 4 type 1 force = 0.00157501 0.00157501 -0.00519980 + atom 5 type 1 force = -0.00017824 0.00000000 -0.00672628 + atom 6 type 1 force = 0.00157501 -0.00157501 -0.00519980 + atom 7 type 1 force = 0.00000000 -0.00017824 -0.00672628 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00515081 + atom 9 type 1 force = 0.00000000 0.00017824 -0.00672628 + atom 10 type 1 force = -0.00000000 0.00045094 0.00620865 + atom 11 type 1 force = 0.00000000 -0.00045094 0.00620865 + atom 12 type 1 force = 0.00000000 0.00000000 0.00808180 + atom 13 type 1 force = 0.00130307 0.00130307 0.00333346 + atom 14 type 1 force = 0.00130307 -0.00130307 0.00333346 + atom 15 type 1 force = 0.00045094 0.00000000 0.00620865 + atom 16 type 1 force = -0.00130307 0.00130307 0.00333346 + atom 17 type 1 force = -0.00130307 -0.00130307 0.00333346 + atom 18 type 1 force = -0.00045094 -0.00000000 0.00620865 + atom 19 type 1 force = 0.00215947 -0.00215947 -0.00058602 + atom 20 type 1 force = 0.00043717 -0.00000000 0.00511324 + atom 21 type 1 force = 0.00215947 0.00215947 -0.00058602 + atom 22 type 1 force = -0.00215947 -0.00215947 -0.00058602 + atom 23 type 1 force = -0.00043717 0.00000000 0.00511324 + atom 24 type 1 force = -0.00215947 0.00215947 -0.00058602 + atom 25 type 1 force = 0.00000000 -0.00043717 0.00511324 + atom 26 type 1 force = 0.00000000 0.00000000 -0.02642221 + atom 27 type 1 force = -0.00000000 0.00043717 0.00511324 + atom 28 type 1 force = 0.00000000 -0.00405898 -0.00293769 + atom 29 type 1 force = 0.00000000 0.00405898 -0.00293769 + atom 30 type 1 force = 0.00000000 0.00000000 0.00815922 + atom 31 type 1 force = 0.00054801 0.00054801 0.00352063 + atom 32 type 1 force = 0.00054801 -0.00054801 0.00352063 + atom 33 type 1 force = -0.00405898 0.00000000 -0.00293769 + atom 34 type 1 force = -0.00054801 0.00054801 0.00352063 + atom 35 type 1 force = -0.00054801 -0.00054801 0.00352063 + atom 36 type 1 force = 0.00405898 0.00000000 -0.00293769 + atom 37 type 2 force = 0.00000000 0.00000000 0.00442724 + + Total force = 0.032875 Total SCF correction = 0.000126 + Energy error = 5.1E-03 Ry + Gradient error = 2.6E-02 Ry/Bohr + + number of scf cycles = 18 + number of bfgs steps = 17 + + energy old = -1463.1746396080 Ry + energy new = -1463.1797238388 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1618661788 bohr + new conv_thr = 0.0000000264 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0031644412 0.0031644412 1.4295842925 +Al -0.0085117025 0.9999999974 1.4494272582 +Al -0.0031644412 1.9968355538 1.4295806968 +Al 1.0031644386 0.0031644412 1.4295806968 +Al 1.0085116999 0.9999999974 1.4494262995 +Al 1.0031644386 1.9968355538 1.4295797381 +Al 1.9999999949 0.0085117025 1.4494272582 +Al 1.9999999949 0.9999999974 1.4123756183 +Al 1.9999999949 1.9914882925 1.4494262995 +Al 0.4999999987 0.5062512507 2.1875327835 +Al 0.4999999987 1.4937487442 2.1875315955 +Al 0.4999999987 2.4999999936 2.1365039128 +Al 1.5070202754 0.5070202780 2.1770260214 +Al 1.5070202754 1.4929797170 2.1770282789 +Al 1.5062512482 2.4999999936 2.1875315955 +Al 2.4929797144 0.5070202780 2.1770272094 +Al 2.4929797144 1.4929797170 2.1770260214 +Al 2.4937487417 2.4999999936 2.1875327835 +O 1.9999999996 0.9999999998 2.4129788883 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.453E-04 0.000E+00 + + total cpu time spent up to now is 8071.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 15.3 + + negative rho (up, down): 4.742E-04 0.000E+00 + + total cpu time spent up to now is 8120.7 secs + + total energy = -1463.18433952 Ry + estimated scf accuracy < 0.00267256 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.34E-06, avg # of iterations = 2.0 + + negative rho (up, down): 5.495E-04 0.000E+00 + + total cpu time spent up to now is 8143.4 secs + + total energy = -1463.18412390 Ry + estimated scf accuracy < 0.00095467 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.37E-07, avg # of iterations = 2.0 + + negative rho (up, down): 6.375E-04 0.000E+00 + + total cpu time spent up to now is 8167.2 secs + + total energy = -1463.18421337 Ry + estimated scf accuracy < 0.00008471 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.43E-08, avg # of iterations = 8.3 + + negative rho (up, down): 6.417E-04 0.000E+00 + + total cpu time spent up to now is 8199.0 secs + + total energy = -1463.18424882 Ry + estimated scf accuracy < 0.00001678 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-08, avg # of iterations = 4.0 + + negative rho (up, down): 6.061E-04 0.000E+00 + + total cpu time spent up to now is 8223.5 secs + + total energy = -1463.18424786 Ry + estimated scf accuracy < 0.00001122 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.84E-09, avg # of iterations = 6.3 + + negative rho (up, down): 6.005E-04 0.000E+00 + + total cpu time spent up to now is 8250.7 secs + + total energy = -1463.18425014 Ry + estimated scf accuracy < 0.00000335 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.93E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.993E-04 0.000E+00 + + total cpu time spent up to now is 8274.2 secs + + total energy = -1463.18425030 Ry + estimated scf accuracy < 0.00000182 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-09, avg # of iterations = 1.3 + + negative rho (up, down): 5.897E-04 0.000E+00 + + total cpu time spent up to now is 8296.6 secs + + total energy = -1463.18425007 Ry + estimated scf accuracy < 0.00000150 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.711E-04 0.000E+00 + + total cpu time spent up to now is 8319.7 secs + + total energy = -1463.18425005 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.95E-10, avg # of iterations = 7.7 + + negative rho (up, down): 5.095E-04 0.000E+00 + + total cpu time spent up to now is 8345.1 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.2730 -10.3154 -8.9608 -8.8474 -8.8162 -7.9036 -7.8387 -7.6331 + -7.5771 -7.3660 -6.8801 -6.8451 -6.8388 -6.4044 -6.3641 -6.2477 + -6.0877 -5.7902 -5.4020 -5.3170 -5.2410 -5.1058 -4.7739 -4.4434 + -4.2808 -4.1948 -4.0595 -3.7467 -3.5243 -3.4458 -3.3165 -2.8694 + -2.7639 -2.5977 -2.5158 -2.1473 -2.1093 -2.0680 -1.9778 -1.8461 + -1.7728 -1.7210 -1.6281 -1.5547 -1.5094 -1.2865 -1.1500 -0.8547 + -0.7416 -0.6732 -0.5524 -0.4087 -0.3413 -0.3150 -0.2710 -0.2601 + -0.2339 -0.0837 0.1141 0.3006 0.4247 0.5473 0.6964 0.7054 + 0.8393 0.9550 1.0312 1.1344 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.2730 -10.0669 -9.5713 -8.7285 -8.5896 -8.2589 -8.1038 -7.6383 + -7.4111 -7.1176 -7.0633 -6.7158 -6.6155 -6.5130 -6.4095 -6.0356 + -5.9068 -5.6132 -5.2067 -5.1636 -5.1207 -4.9407 -4.6421 -4.2320 + -4.1818 -3.9928 -3.8835 -3.7616 -3.6932 -3.5929 -3.4251 -3.2046 + -3.1857 -3.0406 -2.8014 -2.7350 -2.5382 -2.3674 -2.3041 -1.9794 + -1.9002 -1.6744 -1.6353 -1.5552 -1.4110 -1.3881 -1.2874 -1.1477 + -1.0753 -0.9312 -0.8352 -0.6895 -0.3522 -0.2405 -0.1858 0.0817 + 0.2000 0.3110 0.4004 0.4041 0.5654 0.5728 0.6412 0.8383 + 1.0426 1.1769 1.3178 1.5836 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.2730 -9.8188 -9.3371 -9.3114 -8.8339 -8.4954 -8.1041 -7.9584 + -7.5987 -6.7200 -6.6895 -6.3924 -6.3171 -6.1171 -5.8792 -5.8663 + -5.8428 -5.5990 -5.3548 -4.9951 -4.9862 -4.8689 -4.8595 -4.6530 + -4.3995 -4.3868 -4.3656 -3.9000 -3.5942 -3.5241 -3.4328 -3.1919 + -3.1094 -3.0965 -3.0412 -2.9053 -2.8467 -2.7250 -2.4943 -2.3409 + -2.0922 -2.0789 -1.6131 -1.4539 -1.4249 -1.2813 -1.1226 -0.9549 + -0.8244 -0.7506 -0.6800 -0.6262 -0.2841 -0.2632 -0.0768 0.0994 + 0.2425 0.3258 0.5271 0.6443 0.6799 0.7024 0.9099 1.0072 + 1.0832 1.2973 1.4497 1.5305 + + the Fermi energy is 0.1482 ev + +! total energy = -1463.18425022 Ry + total all-electron energy = -17633.171280 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.00978969 Ry + internal energy E=F+TS = -1463.17446053 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1669.52134846 Ry + hartree contribution = 863.60331375 Ry + xc contribution = -98.50013420 Ry + ewald contribution = 699.14001571 Ry + one-center paw contrib. = -1257.89630732 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.095E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00149779 0.00149779 -0.00549954 + atom 2 type 1 force = 0.00007285 0.00000000 -0.00653967 + atom 3 type 1 force = -0.00149779 -0.00149779 -0.00549954 + atom 4 type 1 force = 0.00149779 0.00149779 -0.00549954 + atom 5 type 1 force = -0.00007285 0.00000000 -0.00653967 + atom 6 type 1 force = 0.00149779 -0.00149779 -0.00549954 + atom 7 type 1 force = 0.00000000 -0.00007285 -0.00653967 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00562744 + atom 9 type 1 force = 0.00000000 0.00007285 -0.00653967 + atom 10 type 1 force = 0.00000000 0.00111917 0.00687346 + atom 11 type 1 force = 0.00000000 -0.00111917 0.00687346 + atom 12 type 1 force = 0.00000000 0.00000000 0.00727135 + atom 13 type 1 force = -0.00011709 -0.00011709 0.00246544 + atom 14 type 1 force = -0.00011709 0.00011709 0.00246544 + atom 15 type 1 force = 0.00111917 0.00000000 0.00687346 + atom 16 type 1 force = 0.00011709 -0.00011709 0.00246544 + atom 17 type 1 force = 0.00011709 0.00011709 0.00246544 + atom 18 type 1 force = -0.00111917 0.00000000 0.00687346 + atom 19 type 1 force = 0.00109375 -0.00109375 0.00129575 + atom 20 type 1 force = 0.00136975 -0.00000000 0.00530397 + atom 21 type 1 force = 0.00109375 0.00109375 0.00129575 + atom 22 type 1 force = -0.00109375 -0.00109375 0.00129575 + atom 23 type 1 force = -0.00136975 0.00000000 0.00530397 + atom 24 type 1 force = -0.00109375 0.00109375 0.00129575 + atom 25 type 1 force = -0.00000000 -0.00136975 0.00530397 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00881127 + atom 27 type 1 force = 0.00000000 0.00136975 0.00530397 + atom 28 type 1 force = -0.00000000 -0.00193562 -0.00347838 + atom 29 type 1 force = 0.00000000 0.00193562 -0.00347838 + atom 30 type 1 force = 0.00000000 0.00000000 0.00457688 + atom 31 type 1 force = 0.00421334 0.00421334 0.00077899 + atom 32 type 1 force = 0.00421334 -0.00421334 0.00077899 + atom 33 type 1 force = -0.00193562 -0.00000000 -0.00347838 + atom 34 type 1 force = -0.00421334 0.00421334 0.00077899 + atom 35 type 1 force = -0.00421334 -0.00421334 0.00077899 + atom 36 type 1 force = 0.00193562 -0.00000000 -0.00347838 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00220967 + + Total force = 0.021157 Total SCF correction = 0.000112 + Energy error = 4.5E-03 Ry + Gradient error = 8.8E-03 Ry/Bohr + + number of scf cycles = 19 + number of bfgs steps = 18 + + energy old = -1463.1797238388 Ry + energy new = -1463.1842502201 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0755116461 bohr + new conv_thr = 0.0000000088 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999950 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999950 0.0000000000 0 0 0 +Al 1.9999999950 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999950 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999950 1.9999999950 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0021239873 0.0021239873 1.4295106542 +Al -0.0090713813 0.9999999974 1.4527729155 +Al -0.0021239873 1.9978760076 1.4295070585 +Al 1.0021239848 0.0021239873 1.4295070585 +Al 1.0090713788 0.9999999974 1.4527719568 +Al 1.0021239848 1.9978760076 1.4295060998 +Al 1.9999999950 0.0090713813 1.4527729155 +Al 1.9999999950 0.9999999974 1.3983774952 +Al 1.9999999950 1.9909286137 1.4527719568 +Al 0.4999999987 0.5039978428 2.1889179436 +Al 0.4999999987 1.4960021521 2.1889167556 +Al 0.4999999987 2.4999999936 2.1431911320 +Al 1.5077937113 0.5077937138 2.1819582748 +Al 1.5077937113 1.4922062811 2.1819605323 +Al 1.5039978403 2.4999999936 2.1889167556 +Al 2.4922062786 0.5077937138 2.1819594628 +Al 2.4922062786 1.4922062811 2.1819582748 +Al 2.4960021496 2.4999999936 2.1889179436 +O 1.9999999997 0.9999999998 2.4222283448 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.842E-04 0.000E+00 + + total cpu time spent up to now is 8366.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.3 + + negative rho (up, down): 4.684E-04 0.000E+00 + + total cpu time spent up to now is 8403.4 secs + + total energy = -1463.18511235 Ry + estimated scf accuracy < 0.00039873 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.50E-07, avg # of iterations = 3.0 + + negative rho (up, down): 4.850E-04 0.000E+00 + + total cpu time spent up to now is 8427.1 secs + + total energy = -1463.18505856 Ry + estimated scf accuracy < 0.00019408 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-07, avg # of iterations = 3.0 + + negative rho (up, down): 5.266E-04 0.000E+00 + + total cpu time spent up to now is 8452.7 secs + + total energy = -1463.18509124 Ry + estimated scf accuracy < 0.00001407 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-08, avg # of iterations = 9.7 + + negative rho (up, down): 5.345E-04 0.000E+00 + + total cpu time spent up to now is 8486.5 secs + + total energy = -1463.18509916 Ry + estimated scf accuracy < 0.00001121 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.84E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.681E-04 0.000E+00 + + total cpu time spent up to now is 8508.7 secs + + total energy = -1463.18509751 Ry + estimated scf accuracy < 0.00000943 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.27E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.825E-04 0.000E+00 + + total cpu time spent up to now is 8532.3 secs + + total energy = -1463.18509818 Ry + estimated scf accuracy < 0.00000120 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-09, avg # of iterations = 10.0 + + negative rho (up, down): 5.728E-04 0.000E+00 + + total cpu time spent up to now is 8564.5 secs + + total energy = -1463.18509900 Ry + estimated scf accuracy < 0.00000093 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.13E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.535E-04 0.000E+00 + + total cpu time spent up to now is 8587.2 secs + + total energy = -1463.18509898 Ry + estimated scf accuracy < 0.00000028 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.43E-10, avg # of iterations = 6.3 + + negative rho (up, down): 5.423E-04 0.000E+00 + + total cpu time spent up to now is 8613.7 secs + + total energy = -1463.18509903 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.43E-11, avg # of iterations = 8.7 + + negative rho (up, down): 5.386E-04 0.000E+00 + + total cpu time spent up to now is 8643.3 secs + + total energy = -1463.18509906 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.25E-11, avg # of iterations = 1.3 + + negative rho (up, down): 5.195E-04 0.000E+00 + + total cpu time spent up to now is 8666.0 secs + + total energy = -1463.18509910 Ry + estimated scf accuracy < 9.4E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.24E-12, avg # of iterations = 5.7 + + negative rho (up, down): 5.097E-04 0.000E+00 + + total cpu time spent up to now is 8688.7 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.2388 -10.3104 -8.9528 -8.8453 -8.8036 -7.8986 -7.8230 -7.6204 + -7.5590 -7.3625 -6.8678 -6.8409 -6.8200 -6.3995 -6.3552 -6.2305 + -6.0812 -5.7816 -5.3924 -5.3105 -5.2433 -5.0949 -4.7669 -4.4419 + -4.2765 -4.1866 -4.0655 -3.7493 -3.5124 -3.4435 -3.3135 -2.8731 + -2.7658 -2.5943 -2.5178 -2.1480 -2.1027 -2.0586 -1.9824 -1.8469 + -1.7791 -1.7200 -1.6204 -1.5506 -1.5080 -1.2859 -1.1527 -0.8451 + -0.7357 -0.6657 -0.5476 -0.4037 -0.3398 -0.3282 -0.2619 -0.2526 + -0.2387 -0.0770 0.1072 0.3002 0.4333 0.5374 0.6981 0.7129 + 0.8337 0.9493 1.0378 1.1392 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.2388 -10.0617 -9.5660 -8.7187 -8.5823 -8.2455 -8.0958 -7.6289 + -7.3952 -7.1096 -7.0457 -6.7041 -6.6159 -6.4951 -6.4029 -6.0340 + -5.8969 -5.5967 -5.1955 -5.1590 -5.1184 -4.9361 -4.6393 -4.2180 + -4.1787 -3.9887 -3.8834 -3.7585 -3.6899 -3.5910 -3.4255 -3.2021 + -3.1838 -3.0360 -2.7974 -2.7293 -2.5336 -2.3678 -2.3003 -1.9746 + -1.9017 -1.6779 -1.6330 -1.5566 -1.4055 -1.3895 -1.2846 -1.1449 + -1.0814 -0.9252 -0.8454 -0.6912 -0.3537 -0.2452 -0.1915 0.0831 + 0.1984 0.3155 0.3999 0.4102 0.5667 0.5795 0.6362 0.8340 + 1.0394 1.1753 1.3153 1.5903 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.2388 -9.8135 -9.3379 -9.2989 -8.8272 -8.4849 -8.0912 -7.9445 + -7.5839 -6.6990 -6.6640 -6.3994 -6.3083 -6.1116 -5.8754 -5.8643 + -5.8420 -5.5890 -5.3522 -4.9792 -4.9731 -4.8667 -4.8481 -4.6374 + -4.4011 -4.3785 -4.3560 -3.8851 -3.6000 -3.5172 -3.4260 -3.1839 + -3.1070 -3.1048 -3.0414 -2.9051 -2.8436 -2.7285 -2.4999 -2.3435 + -2.0871 -2.0754 -1.6041 -1.4619 -1.4290 -1.2880 -1.1192 -0.9457 + -0.8403 -0.7493 -0.6770 -0.6326 -0.2866 -0.2657 -0.0857 0.1066 + 0.2354 0.3211 0.5279 0.6483 0.6892 0.7079 0.9156 1.0013 + 1.0789 1.2913 1.4560 1.5368 + + the Fermi energy is 0.1478 ev + +! total energy = -1463.18509909 Ry + total all-electron energy = -17633.172128 Ry + estimated scf accuracy < 1.0E-09 Ry + smearing contrib. (-TS) = -0.00927285 Ry + internal energy E=F+TS = -1463.17582624 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1665.48657576 Ry + hartree contribution = 861.59084460 Ry + xc contribution = -98.47749325 Ry + ewald contribution = 697.09148548 Ry + one-center paw contrib. = -1257.89408731 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 5.097E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00146773 0.00146773 -0.00559949 + atom 2 type 1 force = 0.00001873 0.00000000 -0.00642459 + atom 3 type 1 force = -0.00146773 -0.00146773 -0.00559949 + atom 4 type 1 force = 0.00146773 0.00146773 -0.00559949 + atom 5 type 1 force = -0.00001873 0.00000000 -0.00642459 + atom 6 type 1 force = 0.00146773 -0.00146773 -0.00559949 + atom 7 type 1 force = 0.00000000 -0.00001873 -0.00642459 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00586164 + atom 9 type 1 force = 0.00000000 0.00001873 -0.00642459 + atom 10 type 1 force = 0.00000000 0.00145595 0.00732139 + atom 11 type 1 force = -0.00000000 -0.00145595 0.00732139 + atom 12 type 1 force = 0.00000000 0.00000000 0.00703597 + atom 13 type 1 force = -0.00095747 -0.00095747 0.00209379 + atom 14 type 1 force = -0.00095747 0.00095747 0.00209379 + atom 15 type 1 force = 0.00145595 -0.00000000 0.00732139 + atom 16 type 1 force = 0.00095747 -0.00095747 0.00209379 + atom 17 type 1 force = 0.00095747 0.00095747 0.00209379 + atom 18 type 1 force = -0.00145595 0.00000000 0.00732139 + atom 19 type 1 force = 0.00053854 -0.00053854 0.00191194 + atom 20 type 1 force = 0.00154538 0.00000000 0.00498466 + atom 21 type 1 force = 0.00053854 0.00053854 0.00191194 + atom 22 type 1 force = -0.00053854 -0.00053854 0.00191194 + atom 23 type 1 force = -0.00154538 0.00000000 0.00498466 + atom 24 type 1 force = -0.00053854 0.00053854 0.00191194 + atom 25 type 1 force = 0.00000000 -0.00154538 0.00498466 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00089498 + atom 27 type 1 force = 0.00000000 0.00154538 0.00498466 + atom 28 type 1 force = 0.00000000 -0.00104653 -0.00348442 + atom 29 type 1 force = 0.00000000 0.00104653 -0.00348442 + atom 30 type 1 force = 0.00000000 0.00000000 0.00306751 + atom 31 type 1 force = 0.00485976 0.00485976 -0.00032039 + atom 32 type 1 force = 0.00485976 -0.00485976 -0.00032039 + atom 33 type 1 force = -0.00104653 0.00000000 -0.00348442 + atom 34 type 1 force = -0.00485976 0.00485976 -0.00032039 + atom 35 type 1 force = -0.00485976 -0.00485976 -0.00032039 + atom 36 type 1 force = 0.00104653 0.00000000 -0.00348442 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00527852 + + Total force = 0.020156 Total SCF correction = 0.000028 + Energy error = 8.5E-04 Ry + Gradient error = 5.3E-03 Ry/Bohr + + number of scf cycles = 20 + number of bfgs steps = 19 + + energy old = -1463.1842502201 Ry + energy new = -1463.1850990919 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0314290615 bohr + new conv_thr = 0.0000000053 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0014731950 0.0014731950 1.4300197353 +Al -0.0087881724 0.9999999974 1.4552849539 +Al -0.0014731950 1.9985267999 1.4300161396 +Al 1.0014731925 0.0014731950 1.4300161396 +Al 1.0087881699 0.9999999974 1.4552839952 +Al 1.0014731925 1.9985267999 1.4300151809 +Al 1.9999999949 0.0087881724 1.4552849539 +Al 1.9999999949 0.9999999974 1.3925512698 +Al 1.9999999949 1.9912118225 1.4552839952 +Al 0.4999999987 0.5027909262 2.1889348165 +Al 0.4999999987 1.4972090687 2.1889336285 +Al 0.4999999987 2.4999999936 2.1472355255 +Al 1.5082557044 0.5082557069 2.1837020070 +Al 1.5082557044 1.4917442880 2.1837042645 +Al 1.5027909237 2.4999999936 2.1889336285 +Al 2.4917442855 0.5082557069 2.1837031950 +Al 2.4917442855 1.4917442880 2.1837020070 +Al 2.4972090662 2.4999999936 2.1889348165 +O 1.9999999996 0.9999999998 2.4218090099 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.084E-04 0.000E+00 + + total cpu time spent up to now is 8710.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.7 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.69E-08, avg # of iterations = 12.3 + + negative rho (up, down): 4.970E-04 0.000E+00 + + total cpu time spent up to now is 8769.0 secs + + total energy = -1463.18553477 Ry + estimated scf accuracy < 0.00006908 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.06E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.799E-04 0.000E+00 + + total cpu time spent up to now is 8791.2 secs + + total energy = -1463.18552619 Ry + estimated scf accuracy < 0.00002606 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-08, avg # of iterations = 3.7 + + negative rho (up, down): 4.813E-04 0.000E+00 + + total cpu time spent up to now is 8817.0 secs + + total energy = -1463.18553158 Ry + estimated scf accuracy < 0.00000125 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 9.3 + + negative rho (up, down): 4.824E-04 0.000E+00 + + total cpu time spent up to now is 8849.7 secs + + total energy = -1463.18553212 Ry + estimated scf accuracy < 0.00000159 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.632E-04 0.000E+00 + + total cpu time spent up to now is 8871.5 secs + + total energy = -1463.18553185 Ry + estimated scf accuracy < 0.00000169 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-09, avg # of iterations = 1.7 + + negative rho (up, down): 4.523E-04 0.000E+00 + + total cpu time spent up to now is 8894.0 secs + + total energy = -1463.18553182 Ry + estimated scf accuracy < 0.00000050 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.37E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.618E-04 0.000E+00 + + total cpu time spent up to now is 8916.8 secs + + total energy = -1463.18553185 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-10, avg # of iterations = 7.7 + + negative rho (up, down): 4.807E-04 0.000E+00 + + total cpu time spent up to now is 8947.6 secs + + total energy = -1463.18553189 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.918E-04 0.000E+00 + + total cpu time spent up to now is 8971.4 secs + + total energy = -1463.18553192 Ry + estimated scf accuracy < 5.9E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.19E-12, avg # of iterations = 11.3 + + negative rho (up, down): 5.100E-04 0.000E+00 + + total cpu time spent up to now is 9004.4 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.2671 -10.3051 -8.9513 -8.8412 -8.7964 -7.8968 -7.8164 -7.6223 + -7.5565 -7.3602 -6.8671 -6.8455 -6.8289 -6.3988 -6.3494 -6.2300 + -6.0852 -5.7841 -5.3870 -5.3075 -5.2469 -5.0932 -4.7658 -4.4451 + -4.2755 -4.1852 -4.0665 -3.7516 -3.5119 -3.4395 -3.3110 -2.8721 + -2.7670 -2.5923 -2.5187 -2.1465 -2.1019 -2.0520 -1.9823 -1.8454 + -1.7790 -1.7180 -1.6139 -1.5466 -1.5039 -1.2844 -1.1532 -0.8443 + -0.7303 -0.6605 -0.5447 -0.4026 -0.3367 -0.3321 -0.2540 -0.2508 + -0.2389 -0.0728 0.1041 0.3018 0.4378 0.5342 0.6995 0.7194 + 0.8322 0.9481 1.0414 1.1441 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.2671 -10.0564 -9.5609 -8.7168 -8.5773 -8.2426 -8.0910 -7.6264 + -7.3965 -7.1059 -7.0520 -6.7081 -6.6127 -6.4961 -6.4055 -6.0354 + -5.9038 -5.5953 -5.1952 -5.1548 -5.1149 -4.9370 -4.6398 -4.2175 + -4.1774 -3.9876 -3.8810 -3.7572 -3.6876 -3.5906 -3.4239 -3.1987 + -3.1828 -3.0353 -2.7929 -2.7240 -2.5325 -2.3681 -2.2994 -1.9709 + -1.9013 -1.6780 -1.6318 -1.5572 -1.4021 -1.3891 -1.2802 -1.1411 + -1.0817 -0.9200 -0.8475 -0.6896 -0.3538 -0.2445 -0.1921 0.0842 + 0.1996 0.3186 0.4004 0.4155 0.5692 0.5872 0.6362 0.8331 + 1.0402 1.1754 1.3141 1.5932 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.2671 -9.8083 -9.3349 -9.2917 -8.8223 -8.4828 -8.0920 -7.9393 + -7.5839 -6.7084 -6.6797 -6.3989 -6.3022 -6.1171 -5.8702 -5.8662 + -5.8349 -5.5899 -5.3519 -4.9796 -4.9711 -4.8633 -4.8434 -4.6359 + -4.3992 -4.3764 -4.3505 -3.8866 -3.6013 -3.5152 -3.4251 -3.1793 + -3.1079 -3.1038 -3.0383 -2.9038 -2.8399 -2.7289 -2.5015 -2.3424 + -2.0813 -2.0741 -1.5992 -1.4627 -1.4285 -1.2905 -1.1138 -0.9410 + -0.8436 -0.7456 -0.6767 -0.6306 -0.2864 -0.2650 -0.0891 0.1123 + 0.2346 0.3198 0.5290 0.6529 0.6942 0.7129 0.9214 0.9996 + 1.0775 1.2912 1.4575 1.5387 + + the Fermi energy is 0.1492 ev + +! total energy = -1463.18553192 Ry + total all-electron energy = -17633.172561 Ry + estimated scf accuracy < 3.4E-09 Ry + smearing contrib. (-TS) = -0.00894531 Ry + internal energy E=F+TS = -1463.17658662 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1664.62712577 Ry + hartree contribution = 861.16298023 Ry + xc contribution = -98.47367977 Ry + ewald contribution = 696.65463573 Ry + one-center paw contrib. = -1257.89339704 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.100E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00145930 0.00145930 -0.00562861 + atom 2 type 1 force = 0.00002146 0.00000000 -0.00634862 + atom 3 type 1 force = -0.00145930 -0.00145930 -0.00562861 + atom 4 type 1 force = 0.00145930 0.00145930 -0.00562861 + atom 5 type 1 force = -0.00002146 0.00000000 -0.00634862 + atom 6 type 1 force = 0.00145930 -0.00145930 -0.00562861 + atom 7 type 1 force = -0.00000000 -0.00002146 -0.00634862 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00594463 + atom 9 type 1 force = 0.00000000 0.00002146 -0.00634862 + atom 10 type 1 force = 0.00000000 0.00161811 0.00764070 + atom 11 type 1 force = -0.00000000 -0.00161811 0.00764070 + atom 12 type 1 force = 0.00000000 0.00000000 0.00699405 + atom 13 type 1 force = -0.00139444 -0.00139444 0.00208022 + atom 14 type 1 force = -0.00139444 0.00139444 0.00208022 + atom 15 type 1 force = 0.00161811 -0.00000000 0.00764070 + atom 16 type 1 force = 0.00139444 -0.00139444 0.00208022 + atom 17 type 1 force = 0.00139444 0.00139444 0.00208022 + atom 18 type 1 force = -0.00161811 0.00000000 0.00764070 + atom 19 type 1 force = 0.00020644 -0.00020644 0.00189215 + atom 20 type 1 force = 0.00126691 0.00000000 0.00429459 + atom 21 type 1 force = 0.00020644 0.00020644 0.00189215 + atom 22 type 1 force = -0.00020644 -0.00020644 0.00189215 + atom 23 type 1 force = -0.00126691 -0.00000000 0.00429459 + atom 24 type 1 force = -0.00020644 0.00020644 0.00189215 + atom 25 type 1 force = 0.00000000 -0.00126691 0.00429459 + atom 26 type 1 force = 0.00000000 0.00000000 0.00196726 + atom 27 type 1 force = -0.00000000 0.00126691 0.00429459 + atom 28 type 1 force = 0.00000000 -0.00066799 -0.00314125 + atom 29 type 1 force = 0.00000000 0.00066799 -0.00314125 + atom 30 type 1 force = 0.00000000 0.00000000 0.00231522 + atom 31 type 1 force = 0.00452011 0.00452011 -0.00105741 + atom 32 type 1 force = 0.00452011 -0.00452011 -0.00105741 + atom 33 type 1 force = -0.00066799 0.00000000 -0.00314125 + atom 34 type 1 force = -0.00452011 0.00452011 -0.00105741 + atom 35 type 1 force = -0.00452011 -0.00452011 -0.00105741 + atom 36 type 1 force = 0.00066799 0.00000000 -0.00314125 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00425898 + + Total force = 0.018204 Total SCF correction = 0.000059 + Energy error = 4.3E-04 Ry + Gradient error = 4.5E-03 Ry/Bohr + + number of scf cycles = 21 + number of bfgs steps = 20 + + energy old = -1463.1850990919 Ry + energy new = -1463.1855319216 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0345719677 bohr + new conv_thr = 0.0000000043 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0007977805 0.0007977805 1.4310319420 +Al -0.0082986216 0.9999999974 1.4589692091 +Al -0.0007977805 1.9992022145 1.4310283463 +Al 1.0007977779 0.0007977805 1.4310283463 +Al 1.0082986191 0.9999999974 1.4589682504 +Al 1.0007977779 1.9992022145 1.4310273876 +Al 1.9999999949 0.0082986216 1.4589692091 +Al 1.9999999949 0.9999999974 1.3861424218 +Al 1.9999999949 1.9917013734 1.4589682504 +Al 0.4999999987 0.5013657892 2.1878136698 +Al 0.4999999987 1.4986342057 2.1878124818 +Al 0.4999999987 2.4999999936 2.1514677126 +Al 1.5098015964 0.5098015989 2.1850742717 +Al 1.5098015964 1.4901983960 2.1850765292 +Al 1.5013657867 2.4999999936 2.1878124818 +Al 2.4901983935 0.5098015989 2.1850754597 +Al 2.4901983935 1.4901983960 2.1850742717 +Al 2.4986342032 2.4999999936 2.1878136698 +O 1.9999999996 0.9999999998 2.4219086753 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.092E-04 0.000E+00 + + total cpu time spent up to now is 9025.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.7 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.31E-08, avg # of iterations = 11.0 + + negative rho (up, down): 4.964E-04 0.000E+00 + + total cpu time spent up to now is 9082.9 secs + + total energy = -1463.18610654 Ry + estimated scf accuracy < 0.00011337 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.94E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.772E-04 0.000E+00 + + total cpu time spent up to now is 9104.8 secs + + total energy = -1463.18609347 Ry + estimated scf accuracy < 0.00004416 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.87E-08, avg # of iterations = 3.7 + + negative rho (up, down): 4.795E-04 0.000E+00 + + total cpu time spent up to now is 9129.9 secs + + total energy = -1463.18610054 Ry + estimated scf accuracy < 0.00000246 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.15E-09, avg # of iterations = 8.0 + + negative rho (up, down): 4.799E-04 0.000E+00 + + total cpu time spent up to now is 9161.1 secs + + total energy = -1463.18610133 Ry + estimated scf accuracy < 0.00000110 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.62E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.834E-04 0.000E+00 + + total cpu time spent up to now is 9186.0 secs + + total energy = -1463.18610130 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.35E-10, avg # of iterations = 7.3 + + negative rho (up, down): 4.848E-04 0.000E+00 + + total cpu time spent up to now is 9214.3 secs + + total energy = -1463.18610136 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.56E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.894E-04 0.000E+00 + + total cpu time spent up to now is 9237.2 secs + + total energy = -1463.18610138 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.38E-11, avg # of iterations = 8.0 + + negative rho (up, down): 4.952E-04 0.000E+00 + + total cpu time spent up to now is 9265.5 secs + + total energy = -1463.18610138 Ry + estimated scf accuracy < 7.6E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.66E-12, avg # of iterations = 7.0 + + negative rho (up, down): 4.983E-04 0.000E+00 + + total cpu time spent up to now is 9295.5 secs + + total energy = -1463.18610137 Ry + estimated scf accuracy < 7.2E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.30E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.016E-04 0.000E+00 + + total cpu time spent up to now is 9321.8 secs + + total energy = -1463.18610137 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.30E-12, avg # of iterations = 3.7 + + negative rho (up, down): 5.107E-04 0.000E+00 + + total cpu time spent up to now is 9343.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.3252 -10.2990 -8.9538 -8.8370 -8.7887 -7.8964 -7.8104 -7.6304 + -7.5601 -7.3588 -6.8759 -6.8502 -6.8492 -6.4009 -6.3431 -6.2375 + -6.0941 -5.7921 -5.3834 -5.3031 -5.2550 -5.0945 -4.7687 -4.4510 + -4.2751 -4.1852 -4.0686 -3.7558 -3.5163 -3.4349 -3.3077 -2.8695 + -2.7696 -2.5886 -2.5187 -2.1454 -2.1076 -2.0442 -1.9813 -1.8447 + -1.7778 -1.7138 -1.6062 -1.5423 -1.4991 -1.2823 -1.1521 -0.8485 + -0.7243 -0.6589 -0.5414 -0.4034 -0.3356 -0.3311 -0.2518 -0.2443 + -0.2377 -0.0705 0.0979 0.3043 0.4430 0.5326 0.6988 0.7269 + 0.8311 0.9488 1.0444 1.1509 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.3252 -10.0504 -9.5552 -8.7191 -8.5722 -8.2444 -8.0863 -7.6262 + -7.4048 -7.1043 -7.0670 -6.7195 -6.6076 -6.5057 -6.4122 -6.0393 + -5.9185 -5.6014 -5.1992 -5.1500 -5.1103 -4.9413 -4.6425 -4.2221 + -4.1749 -3.9867 -3.8776 -3.7572 -3.6861 -3.5927 -3.4227 -3.1944 + -3.1817 -3.0357 -2.7881 -2.7181 -2.5365 -2.3681 -2.3005 -1.9659 + -1.9008 -1.6778 -1.6321 -1.5573 -1.3998 -1.3889 -1.2751 -1.1405 + -1.0792 -0.9141 -0.8492 -0.6864 -0.3546 -0.2437 -0.1914 0.0836 + 0.2002 0.3222 0.4016 0.4216 0.5708 0.5960 0.6376 0.8334 + 1.0423 1.1753 1.3138 1.5936 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.3252 -9.8025 -9.3314 -9.2838 -8.8172 -8.4850 -8.0985 -7.9384 + -7.5902 -6.7309 -6.7129 -6.3968 -6.2953 -6.1276 -5.8687 -5.8632 + -5.8282 -5.5931 -5.3540 -4.9843 -4.9751 -4.8598 -4.8398 -4.6381 + -4.3978 -4.3798 -4.3440 -3.8953 -3.6002 -3.5176 -3.4272 -3.1737 + -3.1079 -3.1043 -3.0343 -2.8998 -2.8388 -2.7276 -2.5028 -2.3410 + -2.0746 -2.0731 -1.5992 -1.4636 -1.4263 -1.2915 -1.1049 -0.9352 + -0.8483 -0.7405 -0.6814 -0.6302 -0.2837 -0.2616 -0.0914 0.1186 + 0.2347 0.3194 0.5295 0.6580 0.6985 0.7183 0.9270 0.9993 + 1.0776 1.2919 1.4570 1.5392 + + the Fermi energy is 0.1507 ev + +! total energy = -1463.18610137 Ry + total all-electron energy = -17633.173131 Ry + estimated scf accuracy < 9.3E-10 Ry + smearing contrib. (-TS) = -0.00856845 Ry + internal energy E=F+TS = -1463.17753291 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1664.08006688 Ry + hartree contribution = 860.88550758 Ry + xc contribution = -98.47644655 Ry + ewald contribution = 696.38684553 Ry + one-center paw contrib. = -1257.89337259 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 5.107E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00144465 0.00144465 -0.00562655 + atom 2 type 1 force = 0.00000235 -0.00000000 -0.00623818 + atom 3 type 1 force = -0.00144465 -0.00144465 -0.00562655 + atom 4 type 1 force = 0.00144465 0.00144465 -0.00562655 + atom 5 type 1 force = -0.00000235 0.00000000 -0.00623818 + atom 6 type 1 force = 0.00144465 -0.00144465 -0.00562655 + atom 7 type 1 force = -0.00000000 -0.00000235 -0.00623818 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00606092 + atom 9 type 1 force = 0.00000000 0.00000235 -0.00623818 + atom 10 type 1 force = 0.00000000 0.00182080 0.00805861 + atom 11 type 1 force = 0.00000000 -0.00182080 0.00805861 + atom 12 type 1 force = 0.00000000 0.00000000 0.00704661 + atom 13 type 1 force = -0.00189851 -0.00189851 0.00216154 + atom 14 type 1 force = -0.00189851 0.00189851 0.00216154 + atom 15 type 1 force = 0.00182080 0.00000000 0.00805861 + atom 16 type 1 force = 0.00189851 -0.00189851 0.00216154 + atom 17 type 1 force = 0.00189851 0.00189851 0.00216154 + atom 18 type 1 force = -0.00182080 0.00000000 0.00805861 + atom 19 type 1 force = -0.00017310 0.00017310 0.00158653 + atom 20 type 1 force = 0.00076474 0.00000000 0.00300642 + atom 21 type 1 force = -0.00017310 -0.00017310 0.00158653 + atom 22 type 1 force = 0.00017310 0.00017310 0.00158653 + atom 23 type 1 force = -0.00076474 -0.00000000 0.00300642 + atom 24 type 1 force = 0.00017310 -0.00017310 0.00158653 + atom 25 type 1 force = 0.00000000 -0.00076474 0.00300642 + atom 26 type 1 force = 0.00000000 0.00000000 0.00473668 + atom 27 type 1 force = 0.00000000 0.00076474 0.00300642 + atom 28 type 1 force = 0.00000000 -0.00034929 -0.00234762 + atom 29 type 1 force = 0.00000000 0.00034929 -0.00234762 + atom 30 type 1 force = 0.00000000 0.00000000 0.00168714 + atom 31 type 1 force = 0.00331448 0.00331448 -0.00178310 + atom 32 type 1 force = 0.00331448 -0.00331448 -0.00178310 + atom 33 type 1 force = -0.00034929 0.00000000 -0.00234762 + atom 34 type 1 force = -0.00331448 0.00331448 -0.00178310 + atom 35 type 1 force = -0.00331448 -0.00331448 -0.00178310 + atom 36 type 1 force = 0.00034929 0.00000000 -0.00234762 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00268021 + + Total force = 0.014297 Total SCF correction = 0.000033 + Energy error = 5.7E-04 Ry + Gradient error = 4.7E-03 Ry/Bohr + + number of scf cycles = 22 + number of bfgs steps = 21 + + energy old = -1463.1855319216 Ry + energy new = -1463.1861013659 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0279723105 bohr + new conv_thr = 0.0000000047 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0006686239 0.0006686239 1.4327000385 +Al -0.0072372411 0.9999999974 1.4628314479 +Al -0.0006686239 1.9993313710 1.4326964428 +Al 1.0006686214 0.0006686239 1.4326964428 +Al 1.0072372386 0.9999999974 1.4628304892 +Al 1.0006686214 1.9993313710 1.4326954841 +Al 1.9999999949 0.0072372411 1.4628314479 +Al 1.9999999949 0.9999999974 1.3856168009 +Al 1.9999999949 1.9927627538 1.4628304892 +Al 0.4999999987 0.5005743545 2.1831172787 +Al 0.4999999987 1.4994256405 2.1831160907 +Al 0.4999999987 2.4999999936 2.1522437475 +Al 1.5129338770 0.5129338795 2.1823786733 +Al 1.5129338770 1.4870661154 2.1823809308 +Al 1.5005743520 2.4999999936 2.1831160907 +Al 2.4870661129 0.5129338795 2.1823798613 +Al 2.4870661129 1.4870661154 2.1823786733 +Al 2.4994256379 2.4999999936 2.1831172787 +O 1.9999999996 0.9999999998 2.4183987957 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.172E-04 0.000E+00 + + total cpu time spent up to now is 9364.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.7 + + negative rho (up, down): 5.382E-04 0.000E+00 + + total cpu time spent up to now is 9400.1 secs + + total energy = -1463.18682927 Ry + estimated scf accuracy < 0.00041863 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.67E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.178E-04 0.000E+00 + + total cpu time spent up to now is 9422.8 secs + + total energy = -1463.18677451 Ry + estimated scf accuracy < 0.00019352 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-07, avg # of iterations = 6.3 + + negative rho (up, down): 4.836E-04 0.000E+00 + + total cpu time spent up to now is 9449.8 secs + + total energy = -1463.18681274 Ry + estimated scf accuracy < 0.00001496 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-08, avg # of iterations = 8.0 + + negative rho (up, down): 4.702E-04 0.000E+00 + + total cpu time spent up to now is 9480.6 secs + + total energy = -1463.18681746 Ry + estimated scf accuracy < 0.00000439 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.85E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.508E-04 0.000E+00 + + total cpu time spent up to now is 9503.3 secs + + total energy = -1463.18681647 Ry + estimated scf accuracy < 0.00000299 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.63E-09, avg # of iterations = 5.3 + + negative rho (up, down): 4.538E-04 0.000E+00 + + total cpu time spent up to now is 9530.2 secs + + total energy = -1463.18681708 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.54E-10, avg # of iterations = 7.3 + + negative rho (up, down): 4.702E-04 0.000E+00 + + total cpu time spent up to now is 9559.2 secs + + total energy = -1463.18681722 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.885E-04 0.000E+00 + + total cpu time spent up to now is 9583.5 secs + + total energy = -1463.18681724 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.17E-11, avg # of iterations = 5.7 + + negative rho (up, down): 4.897E-04 0.000E+00 + + total cpu time spent up to now is 9612.6 secs + + total energy = -1463.18681727 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.17E-11, avg # of iterations = 1.7 + + negative rho (up, down): 5.028E-04 0.000E+00 + + total cpu time spent up to now is 9635.0 secs + + total energy = -1463.18681727 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-11, avg # of iterations = 3.3 + + negative rho (up, down): 5.133E-04 0.000E+00 + + total cpu time spent up to now is 9656.8 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4442 -10.2978 -8.9699 -8.8381 -8.7906 -7.9058 -7.8182 -7.6574 + -7.5860 -7.3646 -6.9165 -6.9024 -6.8443 -6.4142 -6.3433 -6.2703 + -6.1129 -5.8157 -5.3924 -5.3002 -5.2678 -5.1100 -4.7854 -4.4628 + -4.2781 -4.1955 -4.0679 -3.7631 -3.5374 -3.4345 -3.3065 -2.8634 + -2.7737 -2.5835 -2.5166 -2.1480 -2.1305 -2.0441 -1.9770 -1.8488 + -1.7709 -1.7072 -1.6034 -1.5419 -1.4970 -1.2804 -1.1473 -0.8696 + -0.7239 -0.6710 -0.5422 -0.4119 -0.3330 -0.3226 -0.2661 -0.2392 + -0.2299 -0.0780 0.0879 0.3068 0.4442 0.5388 0.6918 0.7289 + 0.8334 0.9549 1.0393 1.1547 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4442 -10.0495 -9.5548 -8.7369 -8.5748 -8.2644 -8.0900 -7.6400 + -7.4344 -7.1235 -7.0971 -6.7520 -6.6013 -6.5403 -6.4280 -6.0508 + -5.9487 -5.6306 -5.2189 -5.1507 -5.1083 -4.9541 -4.6516 -4.2445 + -4.1724 -3.9893 -3.8721 -3.7642 -3.6916 -3.6019 -3.4226 -3.1923 + -3.1827 -3.0423 -2.7892 -2.7183 -2.5536 -2.3691 -2.3089 -1.9634 + -1.8999 -1.6774 -1.6386 -1.5560 -1.4093 -1.3844 -1.2733 -1.1505 + -1.0688 -0.9133 -0.8465 -0.6802 -0.3559 -0.2417 -0.1862 0.0768 + 0.1992 0.3218 0.4038 0.4215 0.5694 0.5988 0.6428 0.8377 + 1.0480 1.1746 1.3167 1.5830 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4442 -9.8018 -9.3301 -9.2853 -8.8191 -8.5027 -8.1236 -7.9561 + -7.6180 -6.7882 -6.7873 -6.3902 -6.2951 -6.1474 -5.8674 -5.8576 + -5.8332 -5.6041 -5.3625 -5.0036 -5.0031 -4.8610 -4.8462 -4.6556 + -4.4001 -4.3999 -4.3446 -3.9237 -3.5915 -3.5348 -3.4402 -3.1742 + -3.1090 -3.1008 -3.0329 -2.8924 -2.8476 -2.7232 -2.5004 -2.3396 + -2.0759 -2.0723 -1.6167 -1.4623 -1.4208 -1.2862 -1.0928 -0.9337 + -0.8497 -0.7338 -0.6980 -0.6341 -0.2750 -0.2520 -0.0873 0.1179 + 0.2397 0.3234 0.5267 0.6580 0.6936 0.7176 0.9275 1.0033 + 1.0829 1.2960 1.4470 1.5333 + + the Fermi energy is 0.1511 ev + +! total energy = -1463.18681727 Ry + total all-electron energy = -17633.173847 Ry + estimated scf accuracy < 3.5E-09 Ry + smearing contrib. (-TS) = -0.00851373 Ry + internal energy E=F+TS = -1463.17830354 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1666.69844981 Ry + hartree contribution = 862.17778230 Ry + xc contribution = -98.50640671 Ry + ewald contribution = 697.74489335 Ry + one-center paw contrib. = -1257.89612268 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 5.133E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00142637 0.00142637 -0.00552857 + atom 2 type 1 force = -0.00004447 0.00000000 -0.00613191 + atom 3 type 1 force = -0.00142637 -0.00142637 -0.00552857 + atom 4 type 1 force = 0.00142637 0.00142637 -0.00552857 + atom 5 type 1 force = 0.00004447 0.00000000 -0.00613191 + atom 6 type 1 force = 0.00142637 -0.00142637 -0.00552857 + atom 7 type 1 force = 0.00000000 0.00004447 -0.00613191 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00613467 + atom 9 type 1 force = 0.00000000 -0.00004447 -0.00613191 + atom 10 type 1 force = 0.00000000 0.00194327 0.00835381 + atom 11 type 1 force = 0.00000000 -0.00194327 0.00835381 + atom 12 type 1 force = 0.00000000 0.00000000 0.00732851 + atom 13 type 1 force = -0.00198987 -0.00198987 0.00261825 + atom 14 type 1 force = -0.00198987 0.00198987 0.00261825 + atom 15 type 1 force = 0.00194327 0.00000000 0.00835381 + atom 16 type 1 force = 0.00198987 -0.00198987 0.00261825 + atom 17 type 1 force = 0.00198987 0.00198987 0.00261825 + atom 18 type 1 force = -0.00194327 0.00000000 0.00835381 + atom 19 type 1 force = -0.00028455 0.00028455 0.00046136 + atom 20 type 1 force = -0.00013307 0.00000000 0.00066107 + atom 21 type 1 force = -0.00028455 -0.00028455 0.00046136 + atom 22 type 1 force = 0.00028455 0.00028455 0.00046136 + atom 23 type 1 force = 0.00013307 0.00000000 0.00066107 + atom 24 type 1 force = 0.00028455 -0.00028455 0.00046136 + atom 25 type 1 force = 0.00000000 0.00013307 0.00066107 + atom 26 type 1 force = 0.00000000 0.00000000 0.00311419 + atom 27 type 1 force = 0.00000000 -0.00013307 0.00066107 + atom 28 type 1 force = 0.00000000 -0.00054004 -0.00054517 + atom 29 type 1 force = 0.00000000 0.00054004 -0.00054517 + atom 30 type 1 force = 0.00000000 0.00000000 0.00201811 + atom 31 type 1 force = 0.00036385 0.00036385 -0.00177678 + atom 32 type 1 force = 0.00036385 -0.00036385 -0.00177678 + atom 33 type 1 force = -0.00054004 0.00000000 -0.00054517 + atom 34 type 1 force = -0.00036385 0.00036385 -0.00177678 + atom 35 type 1 force = -0.00036385 -0.00036385 -0.00177678 + atom 36 type 1 force = 0.00054004 0.00000000 -0.00054517 + atom 37 type 2 force = 0.00000000 0.00000000 0.00122562 + + Total force = 0.005885 Total SCF correction = 0.000049 + Energy error = 7.2E-04 Ry + Gradient error = 3.1E-03 Ry/Bohr + + number of scf cycles = 23 + number of bfgs steps = 22 + + energy old = -1463.1861013659 Ry + energy new = -1463.1868172693 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0156533806 bohr + new conv_thr = 0.0000000031 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999950 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999950 0.0000000000 0 0 0 +Al 1.9999999950 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999950 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999950 1.9999999950 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0010758810 0.0010758810 1.4329809719 +Al -0.0071683045 0.9999999974 1.4629152199 +Al -0.0010758810 1.9989241139 1.4329773762 +Al 1.0010758785 0.0010758810 1.4329773762 +Al 1.0071683020 0.9999999974 1.4629142612 +Al 1.0010758785 1.9989241139 1.4329764175 +Al 1.9999999950 0.0071683045 1.4629152199 +Al 1.9999999950 0.9999999974 1.3883880724 +Al 1.9999999950 1.9928316904 1.4629142612 +Al 0.4999999987 0.5007875184 2.1809510338 +Al 0.4999999987 1.4992124766 2.1809498458 +Al 0.4999999987 2.4999999936 2.1502823273 +Al 1.5141277883 0.5141277908 2.1800187028 +Al 1.5141277883 1.4858722041 2.1800209603 +Al 1.5007875158 2.4999999936 2.1809498458 +Al 2.4858722016 0.5141277908 2.1800198908 +Al 2.4858722016 1.4858722041 2.1800187028 +Al 2.4992124741 2.4999999936 2.1809510338 +O 1.9999999997 0.9999999998 2.4194299613 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.164E-04 0.000E+00 + + total cpu time spent up to now is 9677.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 5.95E-08, avg # of iterations = 11.7 + + negative rho (up, down): 5.290E-04 0.000E+00 + + total cpu time spent up to now is 9732.5 secs + + total energy = -1463.18691766 Ry + estimated scf accuracy < 0.00012693 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.396E-04 0.000E+00 + + total cpu time spent up to now is 9754.4 secs + + total energy = -1463.18690358 Ry + estimated scf accuracy < 0.00005057 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.44E-08, avg # of iterations = 5.3 + + negative rho (up, down): 5.346E-04 0.000E+00 + + total cpu time spent up to now is 9780.4 secs + + total energy = -1463.18691296 Ry + estimated scf accuracy < 0.00000138 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-09, avg # of iterations = 10.7 + + negative rho (up, down): 5.343E-04 0.000E+00 + + total cpu time spent up to now is 9815.4 secs + + total energy = -1463.18691369 Ry + estimated scf accuracy < 0.00000183 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.367E-04 0.000E+00 + + total cpu time spent up to now is 9837.2 secs + + total energy = -1463.18691355 Ry + estimated scf accuracy < 0.00000151 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.364E-04 0.000E+00 + + total cpu time spent up to now is 9859.3 secs + + total energy = -1463.18691339 Ry + estimated scf accuracy < 0.00000043 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.76E-10, avg # of iterations = 7.7 + + negative rho (up, down): 5.339E-04 0.000E+00 + + total cpu time spent up to now is 9887.8 secs + + total energy = -1463.18691356 Ry + estimated scf accuracy < 0.00000052 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.76E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.267E-04 0.000E+00 + + total cpu time spent up to now is 9909.9 secs + + total energy = -1463.18691353 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.17E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.216E-04 0.000E+00 + + total cpu time spent up to now is 9932.7 secs + + total energy = -1463.18691356 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.37E-11, avg # of iterations = 10.3 + + negative rho (up, down): 5.212E-04 0.000E+00 + + total cpu time spent up to now is 9964.9 secs + + total energy = -1463.18691358 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.37E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.212E-04 0.000E+00 + + total cpu time spent up to now is 9986.8 secs + + total energy = -1463.18691358 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.25E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.183E-04 0.000E+00 + + total cpu time spent up to now is 10012.6 secs + + total energy = -1463.18691359 Ry + estimated scf accuracy < 3.3E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.88E-12, avg # of iterations = 6.0 + + negative rho (up, down): 5.138E-04 0.000E+00 + + total cpu time spent up to now is 10037.7 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4588 -10.3022 -8.9787 -8.8430 -8.7967 -7.9110 -7.8251 -7.6653 + -7.5970 -7.3689 -6.9255 -6.9114 -6.8433 -6.4204 -6.3476 -6.2838 + -6.1168 -5.8231 -5.4000 -5.3007 -5.2717 -5.1167 -4.7935 -4.4648 + -4.2799 -4.2002 -4.0682 -3.7651 -3.5446 -3.4386 -3.3087 -2.8626 + -2.7753 -2.5822 -2.5151 -2.1514 -2.1417 -2.0495 -1.9764 -1.8536 + -1.7687 -1.7061 -1.6077 -1.5452 -1.5001 -1.2808 -1.1454 -0.8794 + -0.7286 -0.6816 -0.5456 -0.4166 -0.3325 -0.3203 -0.2732 -0.2436 + -0.2273 -0.0848 0.0844 0.3059 0.4412 0.5428 0.6874 0.7242 + 0.8349 0.9574 1.0337 1.1514 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4587 -10.0540 -9.5593 -8.7463 -8.5801 -8.2752 -8.0954 -7.6460 + -7.4429 -7.1301 -7.1034 -6.7581 -6.6020 -6.5527 -6.4317 -6.0553 + -5.9538 -5.6428 -5.2271 -5.1551 -5.1107 -4.9583 -4.6543 -4.2503 + -4.1740 -3.9912 -3.8726 -3.7685 -3.6963 -3.6071 -3.4246 -3.1952 + -3.1827 -3.0462 -2.7943 -2.7233 -2.5627 -2.3716 -2.3124 -1.9662 + -1.8996 -1.6784 -1.6430 -1.5563 -1.4167 -1.3830 -1.2763 -1.1596 + -1.0649 -0.9177 -0.8453 -0.6791 -0.3565 -0.2426 -0.1847 0.0719 + 0.1972 0.3181 0.4047 0.4163 0.5657 0.5937 0.6441 0.8399 + 1.0494 1.1735 1.3194 1.5757 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4587 -9.8063 -9.3335 -9.2913 -8.8241 -8.5120 -8.1320 -7.9686 + -7.6275 -6.7977 -6.7961 -6.3895 -6.3000 -6.1504 -5.8670 -5.8599 + -5.8419 -5.6064 -5.3667 -5.0132 -5.0112 -4.8653 -4.8523 -4.6620 + -4.4101 -4.4040 -4.3504 -3.9323 -3.5874 -3.5448 -3.4465 -3.1785 + -3.1103 -3.0990 -3.0362 -2.8905 -2.8561 -2.7218 -2.4984 -2.3409 + -2.0783 -2.0768 -1.6293 -1.4628 -1.4200 -1.2826 -1.0917 -0.9370 + -0.8511 -0.7340 -0.7052 -0.6404 -0.2712 -0.2484 -0.0838 0.1124 + 0.2414 0.3257 0.5240 0.6530 0.6874 0.7127 0.9226 1.0056 + 1.0862 1.2963 1.4407 1.5300 + + the Fermi energy is 0.1495 ev + +! total energy = -1463.18691368 Ry + total all-electron energy = -17633.173943 Ry + estimated scf accuracy < 8.2E-10 Ry + smearing contrib. (-TS) = -0.00874821 Ry + internal energy E=F+TS = -1463.17816547 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.03143290 Ry + hartree contribution = 862.83574934 Ry + xc contribution = -98.52039632 Ry + ewald contribution = 698.43575071 Ry + one-center paw contrib. = -1257.89783629 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.138E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00141705 0.00141705 -0.00546780 + atom 2 type 1 force = -0.00008693 0.00000000 -0.00612985 + atom 3 type 1 force = -0.00141705 -0.00141705 -0.00546780 + atom 4 type 1 force = 0.00141705 0.00141705 -0.00546780 + atom 5 type 1 force = 0.00008693 0.00000000 -0.00612985 + atom 6 type 1 force = 0.00141705 -0.00141705 -0.00546780 + atom 7 type 1 force = -0.00000000 0.00008693 -0.00612985 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00613846 + atom 9 type 1 force = -0.00000000 -0.00008693 -0.00612985 + atom 10 type 1 force = 0.00000000 0.00191891 0.00826811 + atom 11 type 1 force = 0.00000000 -0.00191891 0.00826811 + atom 12 type 1 force = 0.00000000 0.00000000 0.00746850 + atom 13 type 1 force = -0.00176846 -0.00176846 0.00279449 + atom 14 type 1 force = -0.00176846 0.00176846 0.00279449 + atom 15 type 1 force = 0.00191891 0.00000000 0.00826811 + atom 16 type 1 force = 0.00176846 -0.00176846 0.00279449 + atom 17 type 1 force = 0.00176846 0.00176846 0.00279449 + atom 18 type 1 force = -0.00191891 0.00000000 0.00826811 + atom 19 type 1 force = -0.00007280 0.00007280 0.00003923 + atom 20 type 1 force = -0.00018975 -0.00000000 0.00007025 + atom 21 type 1 force = -0.00007280 -0.00007280 0.00003923 + atom 22 type 1 force = 0.00007280 0.00007280 0.00003923 + atom 23 type 1 force = 0.00018975 0.00000000 0.00007025 + atom 24 type 1 force = 0.00007280 -0.00007280 0.00003923 + atom 25 type 1 force = -0.00000000 0.00018975 0.00007025 + atom 26 type 1 force = 0.00000000 0.00000000 0.00094476 + atom 27 type 1 force = 0.00000000 -0.00018975 0.00007025 + atom 28 type 1 force = 0.00000000 -0.00074830 0.00001238 + atom 29 type 1 force = -0.00000000 0.00074830 0.00001238 + atom 30 type 1 force = 0.00000000 0.00000000 0.00251901 + atom 31 type 1 force = -0.00048817 -0.00048817 -0.00105469 + atom 32 type 1 force = -0.00048817 0.00048817 -0.00105469 + atom 33 type 1 force = -0.00074830 -0.00000000 0.00001238 + atom 34 type 1 force = 0.00048817 -0.00048817 -0.00105469 + atom 35 type 1 force = 0.00048817 0.00048817 -0.00105469 + atom 36 type 1 force = 0.00074830 0.00000000 0.00001238 + atom 37 type 2 force = 0.00000000 0.00000000 0.00107769 + + Total force = 0.004148 Total SCF correction = 0.000035 + Energy error = 9.6E-05 Ry + Gradient error = 2.5E-03 Ry/Bohr + + number of scf cycles = 24 + number of bfgs steps = 23 + + energy old = -1463.1868172693 Ry + energy new = -1463.1869136813 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0055729142 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999950 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999950 0.0000000000 0 0 0 +Al 1.9999999950 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999950 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999950 1.9999999950 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0011080154 0.0011080154 1.4330554633 +Al -0.0070914304 0.9999999974 1.4629880132 +Al -0.0011080154 1.9988919796 1.4330518676 +Al 1.0011080128 0.0011080154 1.4330518676 +Al 1.0070914279 0.9999999974 1.4629870545 +Al 1.0011080128 1.9988919796 1.4330509089 +Al 1.9999999950 0.0070914304 1.4629880132 +Al 1.9999999950 0.9999999974 1.3891203097 +Al 1.9999999950 1.9929085646 1.4629870545 +Al 0.4999999987 0.5006437964 2.1805847140 +Al 0.4999999987 1.4993561985 2.1805835260 +Al 0.4999999987 2.4999999936 2.1507128853 +Al 1.5140263153 0.5140263178 2.1793033539 +Al 1.5140263153 1.4859736771 2.1793056114 +Al 1.5006437939 2.4999999936 2.1805835260 +Al 2.4859736746 0.5140263178 2.1793045419 +Al 2.4859736746 1.4859736771 2.1793033539 +Al 2.4993561960 2.4999999936 2.1805847140 +O 1.9999999997 0.9999999998 2.4183968711 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.152E-04 0.000E+00 + + total cpu time spent up to now is 10059.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.22E-09, avg # of iterations = 10.3 + + negative rho (up, down): 5.187E-04 0.000E+00 + + total cpu time spent up to now is 10110.8 secs + + total energy = -1463.18693396 Ry + estimated scf accuracy < 0.00000774 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.79E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.192E-04 0.000E+00 + + total cpu time spent up to now is 10132.9 secs + + total energy = -1463.18693309 Ry + estimated scf accuracy < 0.00000333 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.92E-09, avg # of iterations = 6.0 + + negative rho (up, down): 5.157E-04 0.000E+00 + + total cpu time spent up to now is 10158.9 secs + + total energy = -1463.18693368 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 7.7 + + negative rho (up, down): 5.159E-04 0.000E+00 + + total cpu time spent up to now is 10189.8 secs + + total energy = -1463.18693375 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 1.3 + + negative rho (up, down): 5.120E-04 0.000E+00 + + total cpu time spent up to now is 10212.1 secs + + total energy = -1463.18693373 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 1.7 + + negative rho (up, down): 5.116E-04 0.000E+00 + + total cpu time spent up to now is 10234.8 secs + + total energy = -1463.18693374 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-11, avg # of iterations = 6.3 + + negative rho (up, down): 5.116E-04 0.000E+00 + + total cpu time spent up to now is 10261.4 secs + + total energy = -1463.18693374 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-11, avg # of iterations = 5.3 + + negative rho (up, down): 5.120E-04 0.000E+00 + + total cpu time spent up to now is 10285.1 secs + + total energy = -1463.18693374 Ry + estimated scf accuracy < 3.5E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-12, avg # of iterations = 5.7 + + negative rho (up, down): 5.140E-04 0.000E+00 + + total cpu time spent up to now is 10306.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4592 -10.3028 -8.9804 -8.8435 -8.7979 -7.9120 -7.8266 -7.6670 + -7.5989 -7.3695 -6.9263 -6.9128 -6.8431 -6.4217 -6.3482 -6.2856 + -6.1166 -5.8240 -5.4004 -5.3012 -5.2715 -5.1186 -4.7944 -4.4650 + -4.2801 -4.2018 -4.0674 -3.7653 -3.5455 -3.4391 -3.3086 -2.8626 + -2.7753 -2.5819 -2.5152 -2.1517 -2.1433 -2.0505 -1.9764 -1.8538 + -1.7684 -1.7060 -1.6084 -1.5457 -1.5001 -1.2801 -1.1457 -0.8815 + -0.7293 -0.6826 -0.5462 -0.4183 -0.3322 -0.3202 -0.2744 -0.2440 + -0.2268 -0.0858 0.0841 0.3057 0.4407 0.5429 0.6868 0.7237 + 0.8356 0.9574 1.0324 1.1505 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4592 -10.0545 -9.5599 -8.7483 -8.5810 -8.2773 -8.0962 -7.6473 + -7.4443 -7.1309 -7.1046 -6.7590 -6.6020 -6.5543 -6.4318 -6.0560 + -5.9541 -5.6443 -5.2289 -5.1558 -5.1109 -4.9583 -4.6542 -4.2516 + -4.1743 -3.9918 -3.8725 -3.7692 -3.6972 -3.6077 -3.4246 -3.1956 + -3.1823 -3.0472 -2.7949 -2.7239 -2.5633 -2.3723 -2.3135 -1.9668 + -1.8995 -1.6789 -1.6436 -1.5567 -1.4179 -1.3828 -1.2765 -1.1601 + -1.0645 -0.9183 -0.8446 -0.6787 -0.3562 -0.2423 -0.1846 0.0709 + 0.1972 0.3174 0.4043 0.4156 0.5655 0.5931 0.6447 0.8399 + 1.0499 1.1733 1.3199 1.5745 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4592 -9.8069 -9.3337 -9.2924 -8.8248 -8.5139 -8.1341 -7.9706 + -7.6294 -6.7988 -6.7971 -6.3892 -6.3007 -6.1503 -5.8668 -5.8602 + -5.8425 -5.6065 -5.3668 -5.0154 -5.0133 -4.8659 -4.8530 -4.6637 + -4.4116 -4.4040 -4.3513 -3.9332 -3.5871 -3.5466 -3.4476 -3.1796 + -3.1106 -3.0983 -3.0365 -2.8908 -2.8572 -2.7219 -2.4977 -2.3406 + -2.0787 -2.0771 -1.6304 -1.4626 -1.4201 -1.2824 -1.0915 -0.9377 + -0.8504 -0.7341 -0.7057 -0.6405 -0.2704 -0.2479 -0.0838 0.1115 + 0.2418 0.3259 0.5235 0.6525 0.6864 0.7120 0.9228 1.0055 + 1.0865 1.2966 1.4388 1.5298 + + the Fermi energy is 0.1493 ev + +! total energy = -1463.18693375 Ry + total all-electron energy = -17633.173963 Ry + estimated scf accuracy < 9.5E-10 Ry + smearing contrib. (-TS) = -0.00878867 Ry + internal energy E=F+TS = -1463.17814508 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.46356870 Ry + hartree contribution = 863.05112787 Ry + xc contribution = -98.52294102 Ry + ewald contribution = 698.65533696 Ry + one-center paw contrib. = -1257.89810020 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.140E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00141503 0.00141503 -0.00545933 + atom 2 type 1 force = -0.00008380 0.00000000 -0.00612983 + atom 3 type 1 force = -0.00141503 -0.00141503 -0.00545933 + atom 4 type 1 force = 0.00141503 0.00141503 -0.00545933 + atom 5 type 1 force = 0.00008380 0.00000000 -0.00612983 + atom 6 type 1 force = 0.00141503 -0.00141503 -0.00545933 + atom 7 type 1 force = -0.00000000 0.00008380 -0.00612983 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00613409 + atom 9 type 1 force = 0.00000000 -0.00008380 -0.00612983 + atom 10 type 1 force = 0.00000000 0.00191404 0.00826232 + atom 11 type 1 force = 0.00000000 -0.00191404 0.00826232 + atom 12 type 1 force = 0.00000000 0.00000000 0.00749574 + atom 13 type 1 force = -0.00172974 -0.00172974 0.00284761 + atom 14 type 1 force = -0.00172974 0.00172974 0.00284761 + atom 15 type 1 force = 0.00191404 0.00000000 0.00826232 + atom 16 type 1 force = 0.00172974 -0.00172974 0.00284761 + atom 17 type 1 force = 0.00172974 0.00172974 0.00284761 + atom 18 type 1 force = -0.00191404 0.00000000 0.00826232 + atom 19 type 1 force = -0.00000449 0.00000449 -0.00005554 + atom 20 type 1 force = -0.00018440 0.00000000 -0.00009016 + atom 21 type 1 force = -0.00000449 -0.00000449 -0.00005554 + atom 22 type 1 force = 0.00000449 0.00000449 -0.00005554 + atom 23 type 1 force = 0.00018440 0.00000000 -0.00009016 + atom 24 type 1 force = 0.00000449 -0.00000449 -0.00005554 + atom 25 type 1 force = 0.00000000 0.00018440 -0.00009016 + atom 26 type 1 force = 0.00000000 0.00000000 0.00039419 + atom 27 type 1 force = 0.00000000 -0.00018440 -0.00009016 + atom 28 type 1 force = 0.00000000 -0.00070055 0.00012070 + atom 29 type 1 force = 0.00000000 0.00070055 0.00012070 + atom 30 type 1 force = 0.00000000 0.00000000 0.00240769 + atom 31 type 1 force = -0.00044717 -0.00044717 -0.00086473 + atom 32 type 1 force = -0.00044717 0.00044717 -0.00086473 + atom 33 type 1 force = -0.00070055 0.00000000 0.00012070 + atom 34 type 1 force = 0.00044717 -0.00044717 -0.00086473 + atom 35 type 1 force = 0.00044717 0.00044717 -0.00086473 + atom 36 type 1 force = 0.00070055 0.00000000 0.00012070 + atom 37 type 2 force = 0.00000000 0.00000000 0.00131230 + + Total force = 0.003804 Total SCF correction = 0.000016 + Energy error = 2.0E-05 Ry + Gradient error = 2.4E-03 Ry/Bohr + + number of scf cycles = 25 + number of bfgs steps = 24 + + energy old = -1463.1869136813 Ry + energy new = -1463.1869337462 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0061302056 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0011374512 0.0011374512 1.4331922449 +Al -0.0070840151 0.9999999974 1.4631999282 +Al -0.0011374512 1.9988625437 1.4331886492 +Al 1.0011374487 0.0011374512 1.4331886492 +Al 1.0070840126 0.9999999974 1.4631989695 +Al 1.0011374487 1.9988625437 1.4331876905 +Al 1.9999999949 0.0070840151 1.4631999282 +Al 1.9999999949 0.9999999974 1.3896894389 +Al 1.9999999949 1.9929159798 1.4631989695 +Al 0.4999999987 0.5003161054 2.1803812558 +Al 0.4999999987 1.4996838896 2.1803800678 +Al 0.4999999987 2.4999999936 2.1518492844 +Al 1.5139288652 0.5139288677 2.1786575548 +Al 1.5139288652 1.4860711273 2.1786598123 +Al 1.5003161029 2.4999999936 2.1803800678 +Al 2.4860711247 0.5139288677 2.1786587428 +Al 2.4860711247 1.4860711273 2.1786575548 +Al 2.4996838870 2.4999999936 2.1803812558 +O 1.9999999996 0.9999999998 2.4183026608 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.147E-04 0.000E+00 + + total cpu time spent up to now is 10328.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.03E-09, avg # of iterations = 11.0 + + negative rho (up, down): 5.183E-04 0.000E+00 + + total cpu time spent up to now is 10382.5 secs + + total energy = -1463.18696209 Ry + estimated scf accuracy < 0.00000745 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.53E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.240E-04 0.000E+00 + + total cpu time spent up to now is 10404.5 secs + + total energy = -1463.18696139 Ry + estimated scf accuracy < 0.00000320 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.81E-09, avg # of iterations = 5.0 + + negative rho (up, down): 5.218E-04 0.000E+00 + + total cpu time spent up to now is 10429.1 secs + + total energy = -1463.18696183 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.74E-11, avg # of iterations = 10.3 + + negative rho (up, down): 5.214E-04 0.000E+00 + + total cpu time spent up to now is 10463.0 secs + + total energy = -1463.18696189 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.71E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.189E-04 0.000E+00 + + total cpu time spent up to now is 10484.8 secs + + total energy = -1463.18696188 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.74E-11, avg # of iterations = 7.7 + + negative rho (up, down): 5.189E-04 0.000E+00 + + total cpu time spent up to now is 10513.3 secs + + total energy = -1463.18696189 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.74E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.189E-04 0.000E+00 + + total cpu time spent up to now is 10535.3 secs + + total energy = -1463.18696190 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.74E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.176E-04 0.000E+00 + + total cpu time spent up to now is 10557.2 secs + + total energy = -1463.18696190 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.74E-11, avg # of iterations = 4.7 + + negative rho (up, down): 5.140E-04 0.000E+00 + + total cpu time spent up to now is 10578.3 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4512 -10.3030 -8.9821 -8.8439 -8.7984 -7.9121 -7.8271 -7.6673 + -7.5997 -7.3695 -6.9243 -6.9106 -6.8433 -6.4224 -6.3484 -6.2862 + -6.1147 -5.8236 -5.4003 -5.3013 -5.2711 -5.1200 -4.7948 -4.4644 + -4.2799 -4.2030 -4.0675 -3.7652 -3.5450 -3.4395 -3.3082 -2.8631 + -2.7754 -2.5815 -2.5155 -2.1517 -2.1450 -2.0510 -1.9768 -1.8541 + -1.7688 -1.7058 -1.6090 -1.5461 -1.4999 -1.2788 -1.1466 -0.8832 + -0.7297 -0.6839 -0.5467 -0.4205 -0.3326 -0.3203 -0.2753 -0.2443 + -0.2263 -0.0871 0.0833 0.3054 0.4403 0.5422 0.6859 0.7235 + 0.8363 0.9570 1.0312 1.1501 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4512 -10.0548 -9.5602 -8.7500 -8.5813 -8.2791 -8.0965 -7.6473 + -7.4439 -7.1292 -7.1045 -6.7575 -6.6021 -6.5545 -6.4306 -6.0563 + -5.9526 -5.6446 -5.2299 -5.1561 -5.1110 -4.9575 -4.6533 -4.2511 + -4.1745 -3.9923 -3.8728 -3.7696 -3.6980 -3.6081 -3.4251 -3.1959 + -3.1813 -3.0479 -2.7953 -2.7243 -2.5637 -2.3733 -2.3150 -1.9673 + -1.8996 -1.6797 -1.6441 -1.5576 -1.4196 -1.3827 -1.2766 -1.1610 + -1.0646 -0.9188 -0.8442 -0.6783 -0.3558 -0.2423 -0.1850 0.0695 + 0.1971 0.3168 0.4037 0.4151 0.5647 0.5927 0.6451 0.8396 + 1.0502 1.1727 1.3207 1.5736 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4512 -9.8072 -9.3337 -9.2929 -8.8252 -8.5155 -8.1351 -7.9728 + -7.6300 -6.7956 -6.7922 -6.3891 -6.3008 -6.1486 -5.8670 -5.8603 + -5.8428 -5.6051 -5.3666 -5.0158 -5.0151 -4.8663 -4.8530 -4.6645 + -4.4129 -4.4039 -4.3518 -3.9326 -3.5873 -3.5485 -3.4481 -3.1804 + -3.1106 -3.0984 -3.0368 -2.8912 -2.8590 -2.7221 -2.4970 -2.3403 + -2.0788 -2.0773 -1.6316 -1.4628 -1.4205 -1.2827 -1.0913 -0.9383 + -0.8505 -0.7346 -0.7062 -0.6413 -0.2694 -0.2478 -0.0845 0.1108 + 0.2418 0.3259 0.5229 0.6521 0.6857 0.7116 0.9229 1.0047 + 1.0867 1.2965 1.4365 1.5300 + + the Fermi energy is 0.1489 ev + +! total energy = -1463.18696190 Ry + total all-electron energy = -17633.173991 Ry + estimated scf accuracy < 6.7E-10 Ry + smearing contrib. (-TS) = -0.00881178 Ry + internal energy E=F+TS = -1463.17815012 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.58575824 Ry + hartree contribution = 863.11245590 Ry + xc contribution = -98.52362735 Ry + ewald contribution = 698.71699774 Ry + one-center paw contrib. = -1257.89821817 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.140E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00140773 0.00140773 -0.00544860 + atom 2 type 1 force = -0.00008770 0.00000000 -0.00612471 + atom 3 type 1 force = -0.00140773 -0.00140773 -0.00544860 + atom 4 type 1 force = 0.00140773 0.00140773 -0.00544860 + atom 5 type 1 force = 0.00008770 0.00000000 -0.00612471 + atom 6 type 1 force = 0.00140773 -0.00140773 -0.00544860 + atom 7 type 1 force = 0.00000000 0.00008770 -0.00612471 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00614005 + atom 9 type 1 force = 0.00000000 -0.00008770 -0.00612471 + atom 10 type 1 force = 0.00000000 0.00191562 0.00827921 + atom 11 type 1 force = 0.00000000 -0.00191562 0.00827921 + atom 12 type 1 force = 0.00000000 0.00000000 0.00754666 + atom 13 type 1 force = -0.00170376 -0.00170376 0.00291437 + atom 14 type 1 force = -0.00170376 0.00170376 0.00291437 + atom 15 type 1 force = 0.00191562 0.00000000 0.00827921 + atom 16 type 1 force = 0.00170376 -0.00170376 0.00291437 + atom 17 type 1 force = 0.00170376 0.00170376 0.00291437 + atom 18 type 1 force = -0.00191562 0.00000000 0.00827921 + atom 19 type 1 force = 0.00009428 -0.00009428 -0.00013339 + atom 20 type 1 force = -0.00010854 0.00000000 -0.00025633 + atom 21 type 1 force = 0.00009428 0.00009428 -0.00013339 + atom 22 type 1 force = -0.00009428 -0.00009428 -0.00013339 + atom 23 type 1 force = 0.00010854 0.00000000 -0.00025633 + atom 24 type 1 force = -0.00009428 0.00009428 -0.00013339 + atom 25 type 1 force = 0.00000000 0.00010854 -0.00025633 + atom 26 type 1 force = 0.00000000 0.00000000 0.00001993 + atom 27 type 1 force = 0.00000000 -0.00010854 -0.00025633 + atom 28 type 1 force = 0.00000000 -0.00056913 0.00019369 + atom 29 type 1 force = -0.00000000 0.00056913 0.00019369 + atom 30 type 1 force = 0.00000000 0.00000000 0.00212409 + atom 31 type 1 force = -0.00028349 -0.00028349 -0.00057416 + atom 32 type 1 force = -0.00028349 0.00028349 -0.00057416 + atom 33 type 1 force = -0.00056913 -0.00000000 0.00019369 + atom 34 type 1 force = 0.00028349 -0.00028349 -0.00057416 + atom 35 type 1 force = 0.00028349 0.00028349 -0.00057416 + atom 36 type 1 force = 0.00056913 0.00000000 0.00019369 + atom 37 type 2 force = 0.00000000 0.00000000 0.00104901 + + Total force = 0.003078 Total SCF correction = 0.000036 + Energy error = 2.8E-05 Ry + Gradient error = 2.1E-03 Ry/Bohr + + number of scf cycles = 26 + number of bfgs steps = 25 + + energy old = -1463.1869337462 Ry + energy new = -1463.1869619017 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0091953084 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0011004205 0.0011004205 1.4333334284 +Al -0.0070890605 0.9999999974 1.4634833595 +Al -0.0011004205 1.9988995745 1.4333298327 +Al 1.0011004179 0.0011004205 1.4333298327 +Al 1.0070890580 0.9999999974 1.4634824008 +Al 1.0011004179 1.9988995745 1.4333288740 +Al 1.9999999949 0.0070890605 1.4634833595 +Al 1.9999999949 0.9999999974 1.3898811852 +Al 1.9999999949 1.9929109344 1.4634824008 +Al 0.4999999987 0.4998770684 2.1804366486 +Al 0.4999999987 1.5001229265 2.1804354606 +Al 0.4999999987 2.4999999936 2.1535538832 +Al 1.5137805032 0.5137805057 2.1782819725 +Al 1.5137805032 1.4862194893 2.1782842300 +Al 1.4998770659 2.4999999936 2.1804354606 +Al 2.4862194867 0.5137805057 2.1782831605 +Al 2.4862194867 1.4862194893 2.1782819725 +Al 2.5001229240 2.4999999936 2.1804366486 +O 1.9999999996 0.9999999998 2.4184324782 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.140E-04 0.000E+00 + + total cpu time spent up to now is 10599.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.40E-09, avg # of iterations = 14.7 + + negative rho (up, down): 5.161E-04 0.000E+00 + + total cpu time spent up to now is 10660.6 secs + + total energy = -1463.18698774 Ry + estimated scf accuracy < 0.00000511 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.215E-04 0.000E+00 + + total cpu time spent up to now is 10682.6 secs + + total energy = -1463.18698720 Ry + estimated scf accuracy < 0.00000216 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.89E-09, avg # of iterations = 2.3 + + negative rho (up, down): 5.222E-04 0.000E+00 + + total cpu time spent up to now is 10706.9 secs + + total energy = -1463.18698750 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.89E-11, avg # of iterations = 7.7 + + negative rho (up, down): 5.213E-04 0.000E+00 + + total cpu time spent up to now is 10739.2 secs + + total energy = -1463.18698754 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.20E-11, avg # of iterations = 2.3 + + negative rho (up, down): 5.180E-04 0.000E+00 + + total cpu time spent up to now is 10763.1 secs + + total energy = -1463.18698754 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.186E-04 0.000E+00 + + total cpu time spent up to now is 10792.4 secs + + total energy = -1463.18698755 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.185E-04 0.000E+00 + + total cpu time spent up to now is 10815.2 secs + + total energy = -1463.18698755 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.180E-04 0.000E+00 + + total cpu time spent up to now is 10837.1 secs + + total energy = -1463.18698755 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-11, avg # of iterations = 1.3 + + negative rho (up, down): 5.171E-04 0.000E+00 + + total cpu time spent up to now is 10859.5 secs + + total energy = -1463.18698755 Ry + estimated scf accuracy < 5.8E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.12E-12, avg # of iterations = 8.0 + + negative rho (up, down): 5.138E-04 0.000E+00 + + total cpu time spent up to now is 10885.3 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4412 -10.3027 -8.9828 -8.8437 -8.7981 -7.9115 -7.8265 -7.6666 + -7.5994 -7.3688 -6.9211 -6.9072 -6.8435 -6.4223 -6.3478 -6.2856 + -6.1122 -5.8223 -5.3996 -5.3013 -5.2704 -5.1206 -4.7943 -4.4636 + -4.2794 -4.2036 -4.0679 -3.7650 -3.5437 -3.4394 -3.3075 -2.8638 + -2.7756 -2.5811 -2.5160 -2.1512 -2.1457 -2.0507 -1.9773 -1.8541 + -1.7698 -1.7056 -1.6091 -1.5461 -1.4993 -1.2775 -1.1478 -0.8840 + -0.7295 -0.6843 -0.5468 -0.4225 -0.3335 -0.3204 -0.2757 -0.2441 + -0.2260 -0.0879 0.0825 0.3050 0.4403 0.5407 0.6854 0.7238 + 0.8367 0.9560 1.0306 1.1503 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4412 -10.0545 -9.5599 -8.7508 -8.5810 -8.2798 -8.0959 -7.6465 + -7.4424 -7.1267 -7.1033 -6.7551 -6.6021 -6.5535 -6.4288 -6.0562 + -5.9504 -5.6438 -5.2300 -5.1557 -5.1108 -4.9563 -4.6522 -4.2498 + -4.1744 -3.9927 -3.8731 -3.7695 -3.6984 -3.6081 -3.4256 -3.1956 + -3.1802 -3.0483 -2.7952 -2.7240 -2.5634 -2.3739 -2.3164 -1.9675 + -1.8997 -1.6804 -1.6442 -1.5587 -1.4208 -1.3828 -1.2763 -1.1613 + -1.0652 -0.9187 -0.8442 -0.6781 -0.3553 -0.2423 -0.1857 0.0684 + 0.1971 0.3166 0.4030 0.4152 0.5640 0.5929 0.6453 0.8389 + 1.0503 1.1721 1.3213 1.5735 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4412 -9.8068 -9.3334 -9.2926 -8.8248 -8.5162 -8.1350 -7.9738 + -7.6295 -6.7911 -6.7859 -6.3891 -6.3003 -6.1465 -5.8675 -5.8601 + -5.8421 -5.6033 -5.3660 -5.0160 -5.0149 -4.8662 -4.8521 -4.6643 + -4.4133 -4.4033 -4.3515 -3.9311 -3.5881 -3.5496 -3.4480 -3.1806 + -3.1104 -3.0990 -3.0367 -2.8918 -2.8604 -2.7227 -2.4965 -2.3400 + -2.0787 -2.0769 -1.6316 -1.4632 -1.4212 -1.2835 -1.0910 -0.9384 + -0.8509 -0.7354 -0.7062 -0.6419 -0.2688 -0.2481 -0.0857 0.1109 + 0.2416 0.3254 0.5226 0.6524 0.6858 0.7118 0.9236 1.0035 + 1.0866 1.2962 1.4347 1.5305 + + the Fermi energy is 0.1486 ev + +! total energy = -1463.18698755 Ry + total all-electron energy = -17633.174017 Ry + estimated scf accuracy < 1.9E-10 Ry + smearing contrib. (-TS) = -0.00880167 Ry + internal energy E=F+TS = -1463.17818588 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.46250611 Ry + hartree contribution = 863.05179300 Ry + xc contribution = -98.52237464 Ry + ewald contribution = 698.65302294 Ry + one-center paw contrib. = -1257.89812107 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.138E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00139998 0.00139998 -0.00544229 + atom 2 type 1 force = -0.00009194 0.00000000 -0.00611750 + atom 3 type 1 force = -0.00139998 -0.00139998 -0.00544229 + atom 4 type 1 force = 0.00139998 0.00139998 -0.00544229 + atom 5 type 1 force = 0.00009194 0.00000000 -0.00611750 + atom 6 type 1 force = 0.00139998 -0.00139998 -0.00544229 + atom 7 type 1 force = 0.00000000 0.00009194 -0.00611750 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00615220 + atom 9 type 1 force = 0.00000000 -0.00009194 -0.00611750 + atom 10 type 1 force = -0.00000000 0.00192404 0.00831538 + atom 11 type 1 force = -0.00000000 -0.00192404 0.00831538 + atom 12 type 1 force = 0.00000000 0.00000000 0.00758878 + atom 13 type 1 force = -0.00170829 -0.00170829 0.00297310 + atom 14 type 1 force = -0.00170829 0.00170829 0.00297310 + atom 15 type 1 force = 0.00192404 0.00000000 0.00831538 + atom 16 type 1 force = 0.00170829 -0.00170829 0.00297310 + atom 17 type 1 force = 0.00170829 0.00170829 0.00297310 + atom 18 type 1 force = -0.00192404 -0.00000000 0.00831538 + atom 19 type 1 force = 0.00016740 -0.00016740 -0.00016036 + atom 20 type 1 force = -0.00001769 0.00000000 -0.00037425 + atom 21 type 1 force = 0.00016740 0.00016740 -0.00016036 + atom 22 type 1 force = -0.00016740 -0.00016740 -0.00016036 + atom 23 type 1 force = 0.00001769 -0.00000000 -0.00037425 + atom 24 type 1 force = -0.00016740 0.00016740 -0.00016036 + atom 25 type 1 force = 0.00000000 0.00001769 -0.00037425 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00007183 + atom 27 type 1 force = 0.00000000 -0.00001769 -0.00037425 + atom 28 type 1 force = 0.00000000 -0.00038147 0.00020830 + atom 29 type 1 force = 0.00000000 0.00038147 0.00020830 + atom 30 type 1 force = 0.00000000 0.00000000 0.00171489 + atom 31 type 1 force = -0.00005812 -0.00005812 -0.00034534 + atom 32 type 1 force = -0.00005812 0.00005812 -0.00034534 + atom 33 type 1 force = -0.00038147 0.00000000 0.00020830 + atom 34 type 1 force = 0.00005812 -0.00005812 -0.00034534 + atom 35 type 1 force = 0.00005812 0.00005812 -0.00034534 + atom 36 type 1 force = 0.00038147 0.00000000 0.00020830 + atom 37 type 2 force = 0.00000000 0.00000000 0.00069223 + + Total force = 0.002361 Total SCF correction = 0.000015 + Energy error = 2.6E-05 Ry + Gradient error = 1.7E-03 Ry/Bohr + + number of scf cycles = 27 + number of bfgs steps = 26 + + energy old = -1463.1869619017 Ry + energy new = -1463.1869875527 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0137929626 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0009921381 0.0009921381 1.4334748359 +Al -0.0071035224 0.9999999974 1.4638067229 +Al -0.0009921381 1.9990078568 1.4334712402 +Al 1.0009921356 0.0009921381 1.4334712402 +Al 1.0071035199 0.9999999974 1.4638057642 +Al 1.0009921356 1.9990078568 1.4334702815 +Al 1.9999999949 0.0071035224 1.4638067229 +Al 1.9999999949 0.9999999974 1.3898952529 +Al 1.9999999949 1.9928964725 1.4638057642 +Al 0.4999999987 0.4992477800 2.1806443756 +Al 0.4999999987 1.5007522149 2.1806431876 +Al 0.4999999987 2.4999999936 2.1561107814 +Al 1.5136421953 0.5136421978 2.1779391991 +Al 1.5136421953 1.4863577972 2.1779414566 +Al 1.4992477775 2.4999999936 2.1806431876 +Al 2.4863577946 0.5136421978 2.1779403871 +Al 2.4863577946 1.4863577972 2.1779391991 +Al 2.5007522124 2.4999999936 2.1806443756 +O 1.9999999996 0.9999999998 2.4189168097 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.134E-04 0.000E+00 + + total cpu time spent up to now is 10906.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.56E-09, avg # of iterations = 14.3 + + negative rho (up, down): 5.165E-04 0.000E+00 + + total cpu time spent up to now is 10967.3 secs + + total energy = -1463.18701145 Ry + estimated scf accuracy < 0.00000781 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.85E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.255E-04 0.000E+00 + + total cpu time spent up to now is 10989.1 secs + + total energy = -1463.18701046 Ry + estimated scf accuracy < 0.00000334 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.93E-09, avg # of iterations = 3.0 + + negative rho (up, down): 5.276E-04 0.000E+00 + + total cpu time spent up to now is 11013.6 secs + + total energy = -1463.18701096 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 8.7 + + negative rho (up, down): 5.259E-04 0.000E+00 + + total cpu time spent up to now is 11045.4 secs + + total energy = -1463.18701102 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.21E-11, avg # of iterations = 1.7 + + negative rho (up, down): 5.217E-04 0.000E+00 + + total cpu time spent up to now is 11067.9 secs + + total energy = -1463.18701103 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-11, avg # of iterations = 7.3 + + negative rho (up, down): 5.225E-04 0.000E+00 + + total cpu time spent up to now is 11097.3 secs + + total energy = -1463.18701103 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.224E-04 0.000E+00 + + total cpu time spent up to now is 11120.0 secs + + total energy = -1463.18701103 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.211E-04 0.000E+00 + + total cpu time spent up to now is 11141.8 secs + + total energy = -1463.18701103 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-11, avg # of iterations = 3.0 + + negative rho (up, down): 5.192E-04 0.000E+00 + + total cpu time spent up to now is 11166.3 secs + + total energy = -1463.18701103 Ry + estimated scf accuracy < 1.1E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.30E-13, avg # of iterations = 10.0 + + negative rho (up, down): 5.180E-04 0.000E+00 + + total cpu time spent up to now is 11203.7 secs + + total energy = -1463.18701103 Ry + estimated scf accuracy < 4.2E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.30E-13, avg # of iterations = 3.0 + + negative rho (up, down): 5.136E-04 0.000E+00 + + total cpu time spent up to now is 11225.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4282 -10.3021 -8.9830 -8.8434 -8.7972 -7.9104 -7.8253 -7.6649 + -7.5984 -7.3676 -6.9167 -6.9022 -6.8440 -6.4216 -6.3468 -6.2842 + -6.1090 -5.8199 -5.3985 -5.3010 -5.2696 -5.1206 -4.7933 -4.4627 + -4.2785 -4.2038 -4.0687 -3.7646 -3.5417 -3.4391 -3.3065 -2.8648 + -2.7759 -2.5804 -2.5167 -2.1501 -2.1461 -2.0498 -1.9782 -1.8539 + -1.7714 -1.7052 -1.6090 -1.5459 -1.4984 -1.2758 -1.1494 -0.8840 + -0.7289 -0.6844 -0.5464 -0.4247 -0.3352 -0.3200 -0.2757 -0.2435 + -0.2257 -0.0885 0.0816 0.3046 0.4407 0.5384 0.6850 0.7245 + 0.8373 0.9547 1.0303 1.1509 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4282 -10.0539 -9.5593 -8.7510 -8.5802 -8.2800 -8.0949 -7.6449 + -7.4401 -7.1235 -7.1010 -6.7516 -6.6021 -6.5515 -6.4264 -6.0559 + -5.9472 -5.6421 -5.2293 -5.1548 -5.1104 -4.9547 -4.6508 -4.2476 + -4.1741 -3.9931 -3.8735 -3.7690 -3.6986 -3.6078 -3.4263 -3.1951 + -3.1786 -3.0484 -2.7948 -2.7233 -2.5628 -2.3745 -2.3180 -1.9673 + -1.8999 -1.6813 -1.6439 -1.5600 -1.4220 -1.3829 -1.2759 -1.1616 + -1.0662 -0.9183 -0.8444 -0.6780 -0.3547 -0.2425 -0.1869 0.0674 + 0.1972 0.3167 0.4021 0.4155 0.5628 0.5934 0.6455 0.8379 + 1.0504 1.1714 1.3220 1.5740 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4282 -9.8062 -9.3329 -9.2917 -8.8241 -8.5163 -8.1341 -7.9745 + -7.6282 -6.7849 -6.7773 -6.3891 -6.2992 -6.1437 -5.8684 -5.8596 + -5.8411 -5.6007 -5.3653 -5.0163 -5.0129 -4.8659 -4.8505 -4.6634 + -4.4132 -4.4026 -4.3508 -3.9287 -3.5895 -3.5504 -3.4471 -3.1801 + -3.1099 -3.1002 -3.0364 -2.8924 -2.8621 -2.7236 -2.4959 -2.3395 + -2.0783 -2.0762 -1.6312 -1.4641 -1.4222 -1.2849 -1.0907 -0.9382 + -0.8517 -0.7365 -0.7058 -0.6428 -0.2680 -0.2485 -0.0877 0.1112 + 0.2413 0.3245 0.5224 0.6530 0.6864 0.7123 0.9245 1.0016 + 1.0865 1.2957 1.4328 1.5315 + + the Fermi energy is 0.1483 ev + +! total energy = -1463.18701104 Ry + total all-electron energy = -17633.174040 Ry + estimated scf accuracy < 1.8E-10 Ry + smearing contrib. (-TS) = -0.00878184 Ry + internal energy E=F+TS = -1463.17822920 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.15223632 Ry + hartree contribution = 862.89787935 Ry + xc contribution = -98.51979275 Ry + ewald contribution = 698.49381121 Ry + one-center paw contrib. = -1257.89789069 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 5.136E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00138907 0.00138907 -0.00543600 + atom 2 type 1 force = -0.00010009 0.00000000 -0.00610833 + atom 3 type 1 force = -0.00138907 -0.00138907 -0.00543600 + atom 4 type 1 force = 0.00138907 0.00138907 -0.00543600 + atom 5 type 1 force = 0.00010009 0.00000000 -0.00610833 + atom 6 type 1 force = 0.00138907 -0.00138907 -0.00543600 + atom 7 type 1 force = 0.00000000 0.00010009 -0.00610833 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00617349 + atom 9 type 1 force = 0.00000000 -0.00010009 -0.00610833 + atom 10 type 1 force = -0.00000000 0.00193763 0.00835922 + atom 11 type 1 force = 0.00000000 -0.00193763 0.00835922 + atom 12 type 1 force = 0.00000000 0.00000000 0.00762125 + atom 13 type 1 force = -0.00172972 -0.00172972 0.00303713 + atom 14 type 1 force = -0.00172972 0.00172972 0.00303713 + atom 15 type 1 force = 0.00193763 0.00000000 0.00835922 + atom 16 type 1 force = 0.00172972 -0.00172972 0.00303713 + atom 17 type 1 force = 0.00172972 0.00172972 0.00303713 + atom 18 type 1 force = -0.00193763 -0.00000000 0.00835922 + atom 19 type 1 force = 0.00023158 -0.00023158 -0.00014029 + atom 20 type 1 force = 0.00010655 -0.00000000 -0.00046187 + atom 21 type 1 force = 0.00023158 0.00023158 -0.00014029 + atom 22 type 1 force = -0.00023158 -0.00023158 -0.00014029 + atom 23 type 1 force = -0.00010655 0.00000000 -0.00046187 + atom 24 type 1 force = -0.00023158 0.00023158 -0.00014029 + atom 25 type 1 force = -0.00000000 -0.00010655 -0.00046187 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00003474 + atom 27 type 1 force = 0.00000000 0.00010655 -0.00046187 + atom 28 type 1 force = 0.00000000 -0.00010415 0.00017968 + atom 29 type 1 force = -0.00000000 0.00010415 0.00017968 + atom 30 type 1 force = 0.00000000 0.00000000 0.00111373 + atom 31 type 1 force = 0.00020738 0.00020738 -0.00009792 + atom 32 type 1 force = 0.00020738 -0.00020738 -0.00009792 + atom 33 type 1 force = -0.00010415 -0.00000000 0.00017968 + atom 34 type 1 force = -0.00020738 0.00020738 -0.00009792 + atom 35 type 1 force = -0.00020738 -0.00020738 -0.00009792 + atom 36 type 1 force = 0.00010415 0.00000000 0.00017968 + atom 37 type 2 force = 0.00000000 0.00000000 0.00014679 + + Total force = 0.001796 Total SCF correction = 0.000014 + Energy error = 2.3E-05 Ry + Gradient error = 1.1E-03 Ry/Bohr + + number of scf cycles = 28 + number of bfgs steps = 27 + + energy old = -1463.1869875527 Ry + energy new = -1463.1870110380 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0137031457 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0008123725 0.0008123725 1.4335018654 +Al -0.0070847146 0.9999999974 1.4639176593 +Al -0.0008123725 1.9991876225 1.4334982697 +Al 1.0008123699 0.0008123725 1.4334982697 +Al 1.0070847121 0.9999999974 1.4639167006 +Al 1.0008123699 1.9991876225 1.4334973110 +Al 1.9999999949 0.0070847146 1.4639176593 +Al 1.9999999949 0.9999999974 1.3898022407 +Al 1.9999999949 1.9929152803 1.4639167006 +Al 0.4999999987 0.4986659524 2.1808639396 +Al 0.4999999987 1.5013340425 2.1808627516 +Al 0.4999999987 2.4999999936 2.1586510295 +Al 1.5135843551 0.5135843577 2.1776254675 +Al 1.5135843551 1.4864156373 2.1776277250 +Al 1.4986659499 2.4999999936 2.1808627516 +Al 2.4864156348 0.5135843577 2.1776266555 +Al 2.4864156348 1.4864156373 2.1776254675 +Al 2.5013340400 2.4999999936 2.1808639396 +O 1.9999999996 0.9999999998 2.4192622651 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.132E-04 0.000E+00 + + total cpu time spent up to now is 11246.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.14E-09, avg # of iterations = 15.3 + + negative rho (up, down): 5.141E-04 0.000E+00 + + total cpu time spent up to now is 11306.3 secs + + total energy = -1463.18702304 Ry + estimated scf accuracy < 0.00000498 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.37E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.197E-04 0.000E+00 + + total cpu time spent up to now is 11328.2 secs + + total energy = -1463.18702233 Ry + estimated scf accuracy < 0.00000206 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.81E-09, avg # of iterations = 4.0 + + negative rho (up, down): 5.223E-04 0.000E+00 + + total cpu time spent up to now is 11354.0 secs + + total energy = -1463.18702269 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.98E-11, avg # of iterations = 8.3 + + negative rho (up, down): 5.212E-04 0.000E+00 + + total cpu time spent up to now is 11385.1 secs + + total energy = -1463.18702273 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.14E-11, avg # of iterations = 4.7 + + negative rho (up, down): 5.202E-04 0.000E+00 + + total cpu time spent up to now is 11409.0 secs + + total energy = -1463.18702274 Ry + estimated scf accuracy < 6.6E-09 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-12, avg # of iterations = 7.0 + + negative rho (up, down): 5.201E-04 0.000E+00 + + total cpu time spent up to now is 11438.9 secs + + total energy = -1463.18702274 Ry + estimated scf accuracy < 7.9E-09 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.79E-12, avg # of iterations = 1.3 + + negative rho (up, down): 5.192E-04 0.000E+00 + + total cpu time spent up to now is 11461.4 secs + + total energy = -1463.18702274 Ry + estimated scf accuracy < 4.0E-09 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.50E-12, avg # of iterations = 3.0 + + negative rho (up, down): 5.134E-04 0.000E+00 + + total cpu time spent up to now is 11481.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -19.4196 -10.3017 -8.9825 -8.8433 -8.7964 -7.9096 -7.8244 -7.6632 + -7.5975 -7.3666 -6.9136 -6.8983 -6.8445 -6.4208 -6.3458 -6.2830 + -6.1067 -5.8178 -5.3980 -5.3007 -5.2692 -5.1201 -4.7921 -4.4623 + -4.2778 -4.2036 -4.0695 -3.7641 -3.5403 -3.4391 -3.3059 -2.8658 + -2.7762 -2.5795 -2.5171 -2.1490 -2.1460 -2.0491 -1.9791 -1.8534 + -1.7728 -1.7049 -1.6089 -1.5456 -1.4979 -1.2746 -1.1507 -0.8833 + -0.7284 -0.6840 -0.5457 -0.4263 -0.3371 -0.3190 -0.2754 -0.2431 + -0.2253 -0.0887 0.0807 0.3043 0.4414 0.5363 0.6849 0.7250 + 0.8377 0.9535 1.0306 1.1515 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -19.4196 -10.0534 -9.5588 -8.7505 -8.5796 -8.2795 -8.0941 -7.6438 + -7.4381 -7.1214 -7.0990 -6.7492 -6.6022 -6.5499 -6.4246 -6.0555 + -5.9448 -5.6405 -5.2283 -5.1541 -5.1103 -4.9538 -4.6500 -4.2457 + -4.1739 -3.9936 -3.8736 -3.7683 -3.6987 -3.6073 -3.4271 -3.1948 + -3.1772 -3.0483 -2.7945 -2.7228 -2.5620 -2.3748 -2.3192 -1.9666 + -1.8998 -1.6818 -1.6433 -1.5611 -1.4228 -1.3829 -1.2756 -1.1617 + -1.0671 -0.9180 -0.8447 -0.6779 -0.3542 -0.2426 -0.1878 0.0669 + 0.1974 0.3170 0.4016 0.4158 0.5617 0.5936 0.6458 0.8370 + 1.0506 1.1711 1.3225 1.5748 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -19.4196 -9.8058 -9.3327 -9.2910 -8.8234 -8.5157 -8.1328 -7.9744 + -7.6268 -6.7807 -6.7714 -6.3892 -6.2983 -6.1420 -5.8693 -5.8594 + -5.8404 -5.5988 -5.3649 -5.0159 -5.0112 -4.8657 -4.8490 -4.6622 + -4.4127 -4.4022 -4.3502 -3.9267 -3.5908 -3.5506 -3.4459 -3.1790 + -3.1094 -3.1011 -3.0362 -2.8930 -2.8634 -2.7247 -2.4952 -2.3391 + -2.0777 -2.0759 -1.6304 -1.4650 -1.4232 -1.2861 -1.0902 -0.9375 + -0.8523 -0.7375 -0.7052 -0.6436 -0.2671 -0.2487 -0.0896 0.1115 + 0.2413 0.3238 0.5227 0.6534 0.6872 0.7125 0.9252 0.9998 + 1.0866 1.2954 1.4318 1.5326 + + the Fermi energy is 0.1481 ev + +! total energy = -1463.18702274 Ry + total all-electron energy = -17633.174052 Ry + estimated scf accuracy < 7.4E-10 Ry + smearing contrib. (-TS) = -0.00878249 Ry + internal energy E=F+TS = -1463.17824025 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1667.89396506 Ry + hartree contribution = 862.76938608 Ry + xc contribution = -98.51754668 Ry + ewald contribution = 698.36155470 Ry + one-center paw contrib. = -1257.89766929 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 5.134E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00137937 0.00137937 -0.00543501 + atom 2 type 1 force = -0.00010822 0.00000000 -0.00610731 + atom 3 type 1 force = -0.00137937 -0.00137937 -0.00543501 + atom 4 type 1 force = 0.00137937 0.00137937 -0.00543501 + atom 5 type 1 force = 0.00010822 0.00000000 -0.00610731 + atom 6 type 1 force = 0.00137937 -0.00137937 -0.00543501 + atom 7 type 1 force = 0.00000000 0.00010822 -0.00610731 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00619760 + atom 9 type 1 force = 0.00000000 -0.00010822 -0.00610731 + atom 10 type 1 force = 0.00000000 0.00194783 0.00836891 + atom 11 type 1 force = 0.00000000 -0.00194783 0.00836891 + atom 12 type 1 force = 0.00000000 0.00000000 0.00760078 + atom 13 type 1 force = -0.00175481 -0.00175481 0.00307243 + atom 14 type 1 force = -0.00175481 0.00175481 0.00307243 + atom 15 type 1 force = 0.00194783 0.00000000 0.00836891 + atom 16 type 1 force = 0.00175481 -0.00175481 0.00307243 + atom 17 type 1 force = 0.00175481 0.00175481 0.00307243 + atom 18 type 1 force = -0.00194783 0.00000000 0.00836891 + atom 19 type 1 force = 0.00024302 -0.00024302 -0.00005549 + atom 20 type 1 force = 0.00019648 -0.00000000 -0.00045395 + atom 21 type 1 force = 0.00024302 0.00024302 -0.00005549 + atom 22 type 1 force = -0.00024302 -0.00024302 -0.00005549 + atom 23 type 1 force = -0.00019648 0.00000000 -0.00045395 + atom 24 type 1 force = -0.00024302 0.00024302 -0.00005549 + atom 25 type 1 force = 0.00000000 -0.00019648 -0.00045395 + atom 26 type 1 force = 0.00000000 0.00000000 0.00002937 + atom 27 type 1 force = -0.00000000 0.00019648 -0.00045395 + atom 28 type 1 force = -0.00000000 0.00015935 0.00011869 + atom 29 type 1 force = 0.00000000 -0.00015935 0.00011869 + atom 30 type 1 force = 0.00000000 0.00000000 0.00053199 + atom 31 type 1 force = 0.00036482 0.00036482 0.00005995 + atom 32 type 1 force = 0.00036482 -0.00036482 0.00005995 + atom 33 type 1 force = 0.00015935 -0.00000000 0.00011869 + atom 34 type 1 force = -0.00036482 0.00036482 0.00005995 + atom 35 type 1 force = -0.00036482 -0.00036482 0.00005995 + atom 36 type 1 force = -0.00015935 -0.00000000 0.00011869 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00023739 + + Total force = 0.001744 Total SCF correction = 0.000037 + Energy error = 1.2E-05 Ry + Gradient error = 5.3E-04 Ry/Bohr + + bfgs converged in 29 scf cycles and 28 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.1870227418 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0008123725 0.0008123725 1.4335018654 +Al -0.0070847146 0.9999999974 1.4639176593 +Al -0.0008123725 1.9991876225 1.4334982697 +Al 1.0008123699 0.0008123725 1.4334982697 +Al 1.0070847121 0.9999999974 1.4639167006 +Al 1.0008123699 1.9991876225 1.4334973110 +Al 1.9999999949 0.0070847146 1.4639176593 +Al 1.9999999949 0.9999999974 1.3898022407 +Al 1.9999999949 1.9929152803 1.4639167006 +Al 0.4999999987 0.4986659524 2.1808639396 +Al 0.4999999987 1.5013340425 2.1808627516 +Al 0.4999999987 2.4999999936 2.1586510295 +Al 1.5135843551 0.5135843577 2.1776254675 +Al 1.5135843551 1.4864156373 2.1776277250 +Al 1.4986659499 2.4999999936 2.1808627516 +Al 2.4864156348 0.5135843577 2.1776266555 +Al 2.4864156348 1.4864156373 2.1776254675 +Al 2.5013340400 2.4999999936 2.1808639396 +O 1.9999999996 0.9999999998 2.4192622651 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 18.47s CPU 20.60s WALL ( 1 calls) + electrons : 10291.18s CPU 10848.27s WALL ( 29 calls) + update_pot : 83.66s CPU 91.19s WALL ( 28 calls) + forces : 352.46s CPU 387.83s WALL ( 29 calls) + + Called by init_run: + wfcinit : 11.26s CPU 11.92s WALL ( 1 calls) + potinit : 3.26s CPU 3.66s WALL ( 1 calls) + hinit0 : 0.98s CPU 1.14s WALL ( 1 calls) + + Called by electrons: + c_bands : 5708.71s CPU 5769.07s WALL ( 364 calls) + sum_band : 1627.67s CPU 1855.78s WALL ( 364 calls) + v_of_rho : 389.49s CPU 443.39s WALL ( 385 calls) + newd : 764.55s CPU 971.64s WALL ( 385 calls) + PAW_pot : 670.99s CPU 671.27s WALL ( 413 calls) + mix_rho : 1256.90s CPU 1280.33s WALL ( 364 calls) + + Called by c_bands: + init_us_2 : 157.87s CPU 166.06s WALL ( 757 calls) + cegterg : 5238.14s CPU 5288.59s WALL ( 364 calls) + + Called by *egterg: + cdiaghg : 13.24s CPU 13.30s WALL ( 2842 calls) + h_psi : 3875.78s CPU 3900.25s WALL ( 2879 calls) + s_psi : 717.89s CPU 719.19s WALL ( 2879 calls) + g_psi : 10.22s CPU 10.26s WALL ( 2514 calls) + + Called by h_psi: + h_psi:calbec : 626.81s CPU 633.30s WALL ( 2879 calls) + vloc_psi : 2517.20s CPU 2521.36s WALL ( 2879 calls) + add_vuspsi : 717.86s CPU 719.47s WALL ( 2879 calls) + + General routines + calbec : 864.56s CPU 873.12s WALL ( 3387 calls) + fft : 177.66s CPU 177.91s WALL ( 5302 calls) + ffts : 407.33s CPU 407.83s WALL ( 40970 calls) + fftw : 2143.33s CPU 2145.04s WALL ( 180372 calls) + interpolate : 23.71s CPU 24.33s WALL ( 385 calls) + + Parallel routines + + PWSCF : 3h 1m CPU 3h11m WALL + + + This run was terminated on: 20:24:49 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_661110 b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_661110 new file mode 100644 index 0000000..49233c0 --- /dev/null +++ b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_661110 @@ -0,0 +1,3434 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 22:23:46 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 12 processors + + MPI processes distributed on 1 nodes + 22880 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 6 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 3332 1670 442 546072 193176 26812 + Max 3333 1671 443 546077 193177 26819 + Sum 6665 3341 885 1092149 386353 53631 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( -0.0008124 0.0008124 1.4335019 ) + 20 Al tau( 20) = ( -0.0070847 1.0000000 1.4639177 ) + 21 Al tau( 21) = ( -0.0008124 1.9991876 1.4334983 ) + 22 Al tau( 22) = ( 1.0008124 0.0008124 1.4334983 ) + 23 Al tau( 23) = ( 1.0070847 1.0000000 1.4639167 ) + 24 Al tau( 24) = ( 1.0008124 1.9991876 1.4334973 ) + 25 Al tau( 25) = ( 2.0000000 0.0070847 1.4639177 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.3898022 ) + 27 Al tau( 27) = ( 2.0000000 1.9929153 1.4639167 ) + 28 Al tau( 28) = ( 0.5000000 0.4986660 2.1808639 ) + 29 Al tau( 29) = ( 0.5000000 1.5013340 2.1808628 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1586510 ) + 31 Al tau( 31) = ( 1.5135844 0.5135844 2.1776255 ) + 32 Al tau( 32) = ( 1.5135844 1.4864156 2.1776277 ) + 33 Al tau( 33) = ( 1.4986659 2.5000000 2.1808628 ) + 34 Al tau( 34) = ( 2.4864156 0.5135844 2.1776267 ) + 35 Al tau( 35) = ( 2.4864156 1.4864156 2.1776255 ) + 36 Al tau( 36) = ( 2.5013340 2.5000000 2.1808639 ) + 37 O tau( 37) = ( 2.0000000 1.0000000 2.4192623 ) + + number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0277778 0.0277778 0.0000000), wk = 0.2222222 + k( 2) = ( 0.0277778 0.0833333 0.0000000), wk = 0.4444444 + k( 3) = ( 0.0277778 0.1388889 0.0000000), wk = 0.4444444 + k( 4) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222 + k( 5) = ( 0.0833333 0.1388889 0.0000000), wk = 0.4444444 + k( 6) = ( 0.1388889 0.1388889 0.0000000), wk = 0.2222222 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 999.53 MB + + Estimated total dynamical RAM > 10.41 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.134E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 9.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 20.0 + + negative rho (up, down): 3.934E-04 0.000E+00 + + total cpu time spent up to now is 49.2 secs + + total energy = -1463.18810270 Ry + estimated scf accuracy < 0.00138020 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.21E-06, avg # of iterations = 12.7 + + negative rho (up, down): 1.759E-04 0.000E+00 + + total cpu time spent up to now is 66.5 secs + + total energy = -1463.18815251 Ry + estimated scf accuracy < 0.00068326 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.99E-07, avg # of iterations = 4.5 + + negative rho (up, down): 1.850E-04 0.000E+00 + + total cpu time spent up to now is 81.0 secs + + total energy = -1463.18826377 Ry + estimated scf accuracy < 0.00003981 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.49E-08, avg # of iterations = 8.5 + + negative rho (up, down): 2.039E-04 0.000E+00 + + total cpu time spent up to now is 97.8 secs + + total energy = -1463.18827189 Ry + estimated scf accuracy < 0.00001006 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.82E-09, avg # of iterations = 6.5 + + negative rho (up, down): 1.899E-04 0.000E+00 + + total cpu time spent up to now is 115.0 secs + + total energy = -1463.18827339 Ry + estimated scf accuracy < 0.00005137 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.82E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.660E-04 0.000E+00 + + total cpu time spent up to now is 128.9 secs + + total energy = -1463.18827274 Ry + estimated scf accuracy < 0.00001463 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.82E-09, avg # of iterations = 5.2 + + negative rho (up, down): 3.616E-04 0.000E+00 + + total cpu time spent up to now is 144.0 secs + + total energy = -1463.18827766 Ry + estimated scf accuracy < 0.00000444 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.89E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.441E-04 0.000E+00 + + total cpu time spent up to now is 156.4 secs + + total energy = -1463.18827711 Ry + estimated scf accuracy < 0.00000492 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.89E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.917E-04 0.000E+00 + + total cpu time spent up to now is 169.7 secs + + total energy = -1463.18827739 Ry + estimated scf accuracy < 0.00000059 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.16E-10, avg # of iterations = 5.2 + + negative rho (up, down): 5.128E-04 0.000E+00 + + total cpu time spent up to now is 183.2 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4184 -10.3119 -8.9982 -8.6942 -8.6437 -8.0656 -7.9832 -7.5592 + -7.5111 -7.1156 -6.9691 -6.9218 -6.8318 -6.4945 -6.3571 -6.2931 + -6.1133 -5.7322 -5.5585 -5.2553 -5.2052 -5.0998 -4.8333 -4.5560 + -4.4063 -4.3919 -4.0914 -3.6604 -3.4508 -3.1485 -3.0917 -2.8411 + -2.7619 -2.4679 -2.3755 -2.2526 -1.9473 -1.8923 -1.8642 -1.7987 + -1.7636 -1.7179 -1.6482 -1.5712 -1.4798 -1.4655 -0.8854 -0.8608 + -0.7053 -0.5465 -0.4911 -0.3531 -0.3374 -0.2915 -0.2834 -0.1136 + -0.0980 -0.0679 0.1333 0.2763 0.3074 0.5346 0.5592 0.5823 + 0.6183 0.7378 0.7720 1.1616 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4184 -10.2015 -9.2145 -8.8930 -8.5608 -7.9912 -7.9212 -7.6161 + -7.4274 -7.2865 -6.9912 -6.9321 -6.7489 -6.6257 -6.3906 -6.0484 + -5.8679 -5.6186 -5.5874 -5.4048 -5.0020 -4.9361 -4.5867 -4.3504 + -4.2319 -4.1569 -3.9947 -3.8389 -3.7316 -3.4632 -3.1443 -3.0633 + -2.9734 -2.8048 -2.6232 -2.3854 -2.1903 -2.1381 -2.0410 -1.7741 + -1.7656 -1.6946 -1.6671 -1.5051 -1.4377 -1.2683 -1.0842 -0.9867 + -0.9231 -0.8612 -0.8092 -0.7328 -0.5375 -0.4484 -0.2833 -0.0875 + 0.1623 0.2564 0.3207 0.4177 0.5180 0.6888 0.7566 0.8612 + 0.9221 1.1684 1.1995 1.3096 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4184 -9.9810 -9.6512 -8.6933 -8.3913 -8.3264 -8.0251 -7.7177 + -7.4406 -7.2103 -7.0654 -6.7174 -6.5626 -6.4774 -6.3165 -6.1979 + -5.9677 -5.7503 -5.3542 -5.0439 -4.8629 -4.7568 -4.5914 -4.2381 + -4.1778 -4.0166 -3.9601 -3.8189 -3.7166 -3.5704 -3.3764 -3.2817 + -3.1129 -2.9325 -2.7987 -2.5353 -2.4948 -2.4157 -2.1233 -2.0210 + -1.8854 -1.7201 -1.5720 -1.5185 -1.4921 -1.4720 -1.2841 -1.2618 + -1.1858 -1.0111 -0.9642 -0.6769 -0.3532 -0.3167 -0.1569 0.0238 + 0.1436 0.2663 0.3766 0.6049 0.6619 0.7166 0.9020 0.9658 + 1.0125 1.1437 1.4698 1.7079 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4184 -10.0911 -9.1273 -9.0810 -8.7903 -8.1310 -7.9484 -7.8136 + -7.3120 -7.1284 -7.0100 -6.7343 -6.6499 -6.4232 -6.1258 -6.0611 + -5.8322 -5.7342 -5.4927 -5.4233 -5.0007 -4.6382 -4.6162 -4.3142 + -4.1748 -4.1706 -3.9410 -3.8770 -3.6882 -3.3880 -3.2416 -3.2156 + -2.9890 -2.9326 -2.9120 -2.8800 -2.7839 -2.4789 -2.2830 -2.0131 + -2.0113 -1.8850 -1.6023 -1.5639 -1.1011 -1.0617 -0.8078 -0.7811 + -0.7577 -0.6556 -0.6133 -0.5268 -0.4245 -0.4089 -0.3159 -0.1122 + -0.0545 0.0570 0.1972 0.2258 0.5682 0.7767 0.8337 1.0117 + 1.0193 1.1241 1.1763 1.4949 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4184 -9.8709 -9.5417 -8.8864 -8.6111 -8.5362 -8.2750 -7.6898 + -7.4345 -6.9682 -6.8264 -6.6333 -6.4659 -6.3254 -6.1772 -5.9683 + -5.5705 -5.4134 -5.3201 -5.2866 -5.1465 -4.9323 -4.8494 -4.3403 + -4.2605 -3.9899 -3.8696 -3.7627 -3.6664 -3.5572 -3.4496 -3.3433 + -3.3141 -3.0711 -2.8365 -2.7231 -2.7108 -2.5439 -2.4780 -2.4231 + -2.1926 -2.0179 -1.7440 -1.5858 -1.3604 -1.2298 -1.0826 -0.8887 + -0.8121 -0.5219 -0.4694 -0.3941 -0.2372 -0.2072 -0.1702 -0.1461 + -0.0117 0.1432 0.2585 0.6498 0.6846 0.8415 0.9261 1.0296 + 1.0843 1.1979 1.2831 1.3476 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4184 -9.6513 -9.3427 -9.3015 -8.9946 -8.3859 -8.1521 -7.9891 + -7.7735 -6.7532 -6.7504 -6.1816 -6.0108 -5.9527 -5.8841 -5.7666 + -5.7083 -5.5364 -5.4737 -5.0658 -5.0188 -4.8854 -4.7597 -4.6545 + -4.6151 -4.5482 -4.3166 -3.9289 -3.6932 -3.6298 -3.4769 -3.4440 + -3.1347 -3.1074 -3.0347 -2.6873 -2.6463 -2.6227 -2.4937 -2.2589 + -2.0854 -1.9254 -1.6337 -1.6103 -1.3730 -1.3132 -1.1547 -0.9771 + -0.9592 -0.7964 -0.7219 -0.7036 -0.4194 -0.2791 0.0152 0.1557 + 0.4153 0.4337 0.6045 0.8670 0.9040 0.9158 0.9341 1.0782 + 1.0859 1.1319 1.2697 1.4952 + + the Fermi energy is 0.1376 ev + +! total energy = -1463.18827754 Ry + total all-electron energy = -17633.175307 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = 0.00170509 Ry + internal energy E=F+TS = -1463.18998263 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.03836387 Ry + hartree contribution = 862.90275762 Ry + xc contribution = -98.51910192 Ry + ewald contribution = 698.36155471 Ry + one-center paw contrib. = -1257.89682917 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.128E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00105091 0.00105091 -0.00379258 + atom 2 type 1 force = 0.00030263 0.00000000 -0.00449966 + atom 3 type 1 force = -0.00105091 -0.00105091 -0.00379258 + atom 4 type 1 force = 0.00105091 0.00105091 -0.00379258 + atom 5 type 1 force = -0.00030263 0.00000000 -0.00449966 + atom 6 type 1 force = 0.00105091 -0.00105091 -0.00379258 + atom 7 type 1 force = 0.00000000 -0.00030263 -0.00449966 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00607213 + atom 9 type 1 force = 0.00000000 0.00030263 -0.00449966 + atom 10 type 1 force = -0.00000000 0.00223599 0.00891585 + atom 11 type 1 force = -0.00000000 -0.00223599 0.00891585 + atom 12 type 1 force = 0.00000000 0.00000000 0.00865761 + atom 13 type 1 force = -0.00257041 -0.00257041 0.00400506 + atom 14 type 1 force = -0.00257041 0.00257041 0.00400506 + atom 15 type 1 force = 0.00223599 0.00000000 0.00891585 + atom 16 type 1 force = 0.00257041 -0.00257041 0.00400506 + atom 17 type 1 force = 0.00257041 0.00257041 0.00400506 + atom 18 type 1 force = -0.00223599 -0.00000000 0.00891585 + atom 19 type 1 force = 0.00053521 -0.00053521 -0.00131121 + atom 20 type 1 force = 0.00026347 0.00000000 -0.00145269 + atom 21 type 1 force = 0.00053521 0.00053521 -0.00131121 + atom 22 type 1 force = -0.00053521 -0.00053521 -0.00131121 + atom 23 type 1 force = -0.00026347 0.00000000 -0.00145269 + atom 24 type 1 force = -0.00053521 0.00053521 -0.00131121 + atom 25 type 1 force = 0.00000000 -0.00026347 -0.00145269 + atom 26 type 1 force = 0.00000000 0.00000000 0.00027523 + atom 27 type 1 force = 0.00000000 0.00026347 -0.00145269 + atom 28 type 1 force = -0.00000000 -0.00017614 -0.00126846 + atom 29 type 1 force = 0.00000000 0.00017614 -0.00126846 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00056492 + atom 31 type 1 force = 0.00033348 0.00033348 -0.00146577 + atom 32 type 1 force = 0.00033348 -0.00033348 -0.00146577 + atom 33 type 1 force = -0.00017614 -0.00000000 -0.00126846 + atom 34 type 1 force = -0.00033348 0.00033348 -0.00146577 + atom 35 type 1 force = -0.00033348 -0.00033348 -0.00146577 + atom 36 type 1 force = 0.00017614 -0.00000000 -0.00126846 + atom 37 type 2 force = 0.00000000 0.00000000 0.00118206 + + Total force = 0.005977 Total SCF correction = 0.000061 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 1.5E-03 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1463.1882775366 Ry + + new trust radius = 0.0015397745 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0007131567 0.0007131567 1.4332587979 +Al -0.0070358727 0.9999999974 1.4636483644 +Al -0.0007131567 1.9992868383 1.4332552022 +Al 1.0007131541 0.0007131567 1.4332552022 +Al 1.0070358702 0.9999999974 1.4636474057 +Al 1.0007131541 1.9992868383 1.4332542435 +Al 1.9999999949 0.0070358727 1.4636483644 +Al 1.9999999949 0.9999999974 1.3898532623 +Al 1.9999999949 1.9929641222 1.4636474057 +Al 0.4999999987 0.4986333002 2.1806287955 +Al 0.4999999987 1.5013666947 2.1806276075 +Al 0.4999999987 2.4999999936 2.1585463067 +Al 1.5136461737 0.5136461763 2.1773537467 +Al 1.5136461737 1.4863538187 2.1773560042 +Al 1.4986332977 2.4999999936 2.1806276075 +Al 2.4863538162 0.5136461763 2.1773549347 +Al 2.4863538162 1.4863538187 2.1773537467 +Al 2.5013666922 2.4999999936 2.1806287955 +O 1.9999999996 0.9999999998 2.4194813923 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.130E-04 0.000E+00 + + total cpu time spent up to now is 194.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.49E-09, avg # of iterations = 6.5 + + negative rho (up, down): 5.161E-04 0.000E+00 + + total cpu time spent up to now is 222.8 secs + + total energy = -1463.18831266 Ry + estimated scf accuracy < 0.00000498 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.37E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.219E-04 0.000E+00 + + total cpu time spent up to now is 235.1 secs + + total energy = -1463.18831240 Ry + estimated scf accuracy < 0.00000204 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.79E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.213E-04 0.000E+00 + + total cpu time spent up to now is 248.2 secs + + total energy = -1463.18831258 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.24E-11, avg # of iterations = 6.7 + + negative rho (up, down): 5.129E-04 0.000E+00 + + total cpu time spent up to now is 262.5 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4163 -10.3126 -8.9980 -8.6949 -8.6443 -8.0661 -7.9838 -7.5584 + -7.5106 -7.1158 -6.9683 -6.9217 -6.8323 -6.4945 -6.3576 -6.2926 + -6.1130 -5.7326 -5.5584 -5.2555 -5.2052 -5.0994 -4.8333 -4.5559 + -4.4059 -4.3918 -4.0911 -3.6605 -3.4505 -3.1492 -3.0921 -2.8413 + -2.7619 -2.4673 -2.3751 -2.2524 -1.9472 -1.8925 -1.8642 -1.7988 + -1.7638 -1.7180 -1.6489 -1.5716 -1.4805 -1.4654 -0.8861 -0.8602 + -0.7052 -0.5464 -0.4908 -0.3528 -0.3374 -0.2913 -0.2829 -0.1135 + -0.0976 -0.0681 0.1332 0.2767 0.3078 0.5342 0.5588 0.5823 + 0.6183 0.7374 0.7714 1.1615 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4163 -10.2022 -9.2152 -8.8928 -8.5614 -7.9908 -7.9217 -7.6164 + -7.4270 -7.2869 -6.9914 -6.9315 -6.7491 -6.6251 -6.3902 -6.0480 + -5.8679 -5.6192 -5.5869 -5.4047 -5.0020 -4.9366 -4.5865 -4.3507 + -4.2321 -4.1568 -3.9945 -3.8388 -3.7313 -3.4632 -3.1442 -3.0632 + -2.9738 -2.8052 -2.6234 -2.3851 -2.1909 -2.1385 -2.0412 -1.7741 + -1.7657 -1.6943 -1.6670 -1.5049 -1.4376 -1.2680 -1.0840 -0.9869 + -0.9236 -0.8609 -0.8087 -0.7327 -0.5376 -0.4490 -0.2833 -0.0870 + 0.1617 0.2563 0.3208 0.4176 0.5184 0.6891 0.7568 0.8616 + 0.9222 1.1686 1.1997 1.3095 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4163 -9.9817 -9.6519 -8.6930 -8.3912 -8.3270 -8.0257 -7.7181 + -7.4407 -7.2102 -7.0645 -6.7168 -6.5624 -6.4774 -6.3170 -6.1978 + -5.9673 -5.7496 -5.3548 -5.0437 -4.8630 -4.7573 -4.5916 -4.2378 + -4.1780 -4.0170 -3.9598 -3.8190 -3.7167 -3.5703 -3.3761 -3.2814 + -3.1133 -2.9325 -2.7993 -2.5358 -2.4950 -2.4158 -2.1229 -2.0209 + -1.8851 -1.7201 -1.5721 -1.5181 -1.4924 -1.4718 -1.2842 -1.2621 + -1.1858 -1.0109 -0.9643 -0.6770 -0.3534 -0.3167 -0.1566 0.0239 + 0.1439 0.2659 0.3772 0.6048 0.6622 0.7170 0.9014 0.9652 + 1.0130 1.1440 1.4702 1.7079 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4163 -10.0919 -9.1280 -9.0816 -8.7902 -8.1316 -7.9478 -7.8135 + -7.3119 -7.1288 -7.0099 -6.7333 -6.6503 -6.4225 -6.1264 -6.0616 + -5.8319 -5.7347 -5.4923 -5.4230 -5.0005 -4.6380 -4.6160 -4.3142 + -4.1756 -4.1713 -3.9407 -3.8769 -3.6883 -3.3879 -3.2422 -3.2162 + -2.9887 -2.9324 -2.9118 -2.8799 -2.7838 -2.4790 -2.2829 -2.0126 + -2.0110 -1.8859 -1.6023 -1.5636 -1.1008 -1.0617 -0.8076 -0.7813 + -0.7574 -0.6553 -0.6130 -0.5273 -0.4248 -0.4097 -0.3160 -0.1126 + -0.0546 0.0566 0.1975 0.2264 0.5685 0.7768 0.8338 1.0121 + 1.0193 1.1243 1.1767 1.4947 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4163 -9.8716 -9.5424 -8.8870 -8.6109 -8.5367 -8.2748 -7.6894 + -7.4338 -6.9686 -6.8255 -6.6332 -6.4656 -6.3254 -6.1775 -5.9684 + -5.5705 -5.4134 -5.3204 -5.2870 -5.1468 -4.9319 -4.8490 -4.3403 + -4.2607 -3.9904 -3.8694 -3.7630 -3.6661 -3.5575 -3.4497 -3.3431 + -3.3146 -3.0710 -2.8363 -2.7229 -2.7105 -2.5438 -2.4786 -2.4227 + -2.1924 -2.0180 -1.7442 -1.5860 -1.3600 -1.2299 -1.0822 -0.8887 + -0.8121 -0.5218 -0.4692 -0.3938 -0.2377 -0.2069 -0.1701 -0.1469 + -0.0123 0.1433 0.2587 0.6490 0.6846 0.8419 0.9261 1.0297 + 1.0841 1.1981 1.2830 1.3478 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4163 -9.6520 -9.3434 -9.3021 -8.9953 -8.3856 -8.1515 -7.9892 + -7.7732 -6.7520 -6.7489 -6.1816 -6.0113 -5.9533 -5.8846 -5.7670 + -5.7090 -5.5365 -5.4736 -5.0661 -5.0195 -4.8856 -4.7596 -4.6549 + -4.6152 -4.5479 -4.3165 -3.9285 -3.6933 -3.6296 -3.4765 -3.4435 + -3.1347 -3.1069 -3.0346 -2.6870 -2.6465 -2.6228 -2.4943 -2.2590 + -2.0861 -1.9252 -1.6340 -1.6108 -1.3730 -1.3133 -1.1544 -0.9773 + -0.9589 -0.7960 -0.7218 -0.7044 -0.4189 -0.2799 0.0159 0.1561 + 0.4159 0.4342 0.6047 0.8673 0.9045 0.9159 0.9336 1.0783 + 1.0852 1.1322 1.2690 1.4954 + + the Fermi energy is 0.1377 ev + +! total energy = -1463.18831256 Ry + total all-electron energy = -17633.175342 Ry + estimated scf accuracy < 0.00000007 Ry + smearing contrib. (-TS) = 0.00172929 Ry + internal energy E=F+TS = -1463.19004186 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.19381571 Ry + hartree contribution = 862.97790637 Ry + xc contribution = -98.52025663 Ry + ewald contribution = 698.44314252 Ry + one-center paw contrib. = -1257.89701840 Ry + + convergence has been achieved in 4 iterations + + negative rho (up, down): 5.129E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104845 0.00104845 -0.00378762 + atom 2 type 1 force = 0.00030080 0.00000000 -0.00450085 + atom 3 type 1 force = -0.00104845 -0.00104845 -0.00378762 + atom 4 type 1 force = 0.00104845 0.00104845 -0.00378762 + atom 5 type 1 force = -0.00030080 0.00000000 -0.00450085 + atom 6 type 1 force = 0.00104845 -0.00104845 -0.00378762 + atom 7 type 1 force = 0.00000000 -0.00030080 -0.00450085 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00607209 + atom 9 type 1 force = 0.00000000 0.00030080 -0.00450085 + atom 10 type 1 force = -0.00000000 0.00223966 0.00885749 + atom 11 type 1 force = 0.00000000 -0.00223966 0.00885749 + atom 12 type 1 force = 0.00000000 0.00000000 0.00856803 + atom 13 type 1 force = -0.00256225 -0.00256225 0.00398310 + atom 14 type 1 force = -0.00256225 0.00256225 0.00398310 + atom 15 type 1 force = 0.00223966 0.00000000 0.00885749 + atom 16 type 1 force = 0.00256225 -0.00256225 0.00398310 + atom 17 type 1 force = 0.00256225 0.00256225 0.00398310 + atom 18 type 1 force = -0.00223966 -0.00000000 0.00885749 + atom 19 type 1 force = 0.00047876 -0.00047876 -0.00124153 + atom 20 type 1 force = 0.00024006 0.00000000 -0.00139475 + atom 21 type 1 force = 0.00047876 0.00047876 -0.00124153 + atom 22 type 1 force = -0.00047876 -0.00047876 -0.00124153 + atom 23 type 1 force = -0.00024006 -0.00000000 -0.00139475 + atom 24 type 1 force = -0.00047876 0.00047876 -0.00124153 + atom 25 type 1 force = -0.00000000 -0.00024006 -0.00139475 + atom 26 type 1 force = 0.00000000 0.00000000 0.00021113 + atom 27 type 1 force = 0.00000000 0.00024006 -0.00139475 + atom 28 type 1 force = -0.00000000 -0.00016362 -0.00127454 + atom 29 type 1 force = -0.00000000 0.00016362 -0.00127454 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00056619 + atom 31 type 1 force = 0.00031258 0.00031258 -0.00142917 + atom 32 type 1 force = 0.00031258 -0.00031258 -0.00142917 + atom 33 type 1 force = -0.00016362 0.00000000 -0.00127454 + atom 34 type 1 force = -0.00031258 0.00031258 -0.00142917 + atom 35 type 1 force = -0.00031258 -0.00031258 -0.00142917 + atom 36 type 1 force = 0.00016362 -0.00000000 -0.00127454 + atom 37 type 2 force = 0.00000000 0.00000000 0.00101059 + + Total force = 0.005741 Total SCF correction = 0.000357 + Energy error = 3.5E-05 Ry + Gradient error = 1.4E-03 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1463.1882775366 Ry + energy new = -1463.1883125639 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.834 + new trust radius = 0.0016937520 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0006124688 0.0006124688 1.4329980595 +Al -0.0069854091 0.9999999974 1.4633555459 +Al -0.0006124688 1.9993875262 1.4329944638 +Al 1.0006124662 0.0006124688 1.4329944638 +Al 1.0069854066 0.9999999974 1.4633545872 +Al 1.0006124662 1.9993875262 1.4329935051 +Al 1.9999999949 0.0069854091 1.4633555459 +Al 1.9999999949 0.9999999974 1.3898978530 +Al 1.9999999949 1.9930145858 1.4633545872 +Al 0.4999999987 0.4985989225 2.1803614963 +Al 0.4999999987 1.5014010724 2.1803603083 +Al 0.4999999987 2.4999999936 2.1584275567 +Al 1.5137118359 0.5137118385 2.1770538099 +Al 1.5137118359 1.4862881565 2.1770560674 +Al 1.4985989200 2.4999999936 2.1803603083 +Al 2.4862881540 0.5137118385 2.1770549979 +Al 2.4862881540 1.4862881565 2.1770538099 +Al 2.5014010699 2.4999999936 2.1803614963 +O 1.9999999996 0.9999999998 2.4196941801 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.131E-04 0.000E+00 + + total cpu time spent up to now is 273.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.19E-08, avg # of iterations = 5.3 + + negative rho (up, down): 5.108E-04 0.000E+00 + + total cpu time spent up to now is 298.5 secs + + total energy = -1463.18834926 Ry + estimated scf accuracy < 0.00003933 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.45E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.031E-04 0.000E+00 + + total cpu time spent up to now is 310.6 secs + + total energy = -1463.18834784 Ry + estimated scf accuracy < 0.00001556 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.37E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.015E-04 0.000E+00 + + total cpu time spent up to now is 323.6 secs + + total energy = -1463.18834894 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.31E-10, avg # of iterations = 7.3 + + negative rho (up, down): 5.025E-04 0.000E+00 + + total cpu time spent up to now is 341.3 secs + + total energy = -1463.18834910 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.040E-04 0.000E+00 + + total cpu time spent up to now is 353.9 secs + + total energy = -1463.18834912 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.22E-11, avg # of iterations = 8.2 + + negative rho (up, down): 5.053E-04 0.000E+00 + + total cpu time spent up to now is 371.1 secs + + total energy = -1463.18834913 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.50E-12, avg # of iterations = 1.2 + + negative rho (up, down): 5.083E-04 0.000E+00 + + total cpu time spent up to now is 384.1 secs + + total energy = -1463.18834912 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.13E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.128E-04 0.000E+00 + + total cpu time spent up to now is 395.1 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4142 -10.3141 -8.9984 -8.6963 -8.6455 -8.0673 -7.9850 -7.5580 + -7.5105 -7.1167 -6.9680 -6.9221 -6.8334 -6.4951 -6.3588 -6.2925 + -6.1132 -5.7336 -5.5589 -5.2562 -5.2057 -5.0996 -4.8338 -4.5564 + -4.4059 -4.3922 -4.0912 -3.6611 -3.4506 -3.1506 -3.0931 -2.8420 + -2.7625 -2.4671 -2.3752 -2.2528 -1.9476 -1.8933 -1.8648 -1.7996 + -1.7645 -1.7186 -1.6503 -1.5726 -1.4819 -1.4659 -0.8876 -0.8601 + -0.7056 -0.5469 -0.4909 -0.3529 -0.3380 -0.2915 -0.2829 -0.1139 + -0.0977 -0.0689 0.1326 0.2767 0.3077 0.5333 0.5579 0.5817 + 0.6178 0.7363 0.7702 1.1610 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4142 -10.2036 -9.2166 -8.8932 -8.5627 -7.9909 -7.9229 -7.6174 + -7.4271 -7.2879 -6.9922 -6.9313 -6.7499 -6.6249 -6.3904 -6.0480 + -5.8685 -5.6204 -5.5869 -5.4051 -5.0026 -4.9379 -4.5867 -4.3515 + -4.2329 -4.1572 -3.9946 -3.8391 -3.7315 -3.4638 -3.1446 -3.0636 + -2.9748 -2.8062 -2.6241 -2.3852 -2.1922 -2.1395 -2.0420 -1.7747 + -1.7664 -1.6945 -1.6673 -1.5052 -1.4381 -1.2681 -1.0843 -0.9875 + -0.9246 -0.8610 -0.8086 -0.7330 -0.5384 -0.4503 -0.2839 -0.0870 + 0.1605 0.2557 0.3204 0.4170 0.5184 0.6890 0.7565 0.8614 + 0.9218 1.1684 1.1995 1.3088 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4142 -9.9831 -9.6534 -8.6933 -8.3916 -8.3281 -8.0270 -7.7191 + -7.4414 -7.2105 -7.0640 -6.7167 -6.5627 -6.4780 -6.3182 -6.1982 + -5.9672 -5.7494 -5.3561 -5.0439 -4.8635 -4.7586 -4.5922 -4.2379 + -4.1788 -4.0181 -3.9600 -3.8197 -3.7173 -3.5706 -3.3764 -3.2817 + -3.1144 -2.9329 -2.8006 -2.5370 -2.4956 -2.4165 -2.1230 -2.0212 + -1.8853 -1.7205 -1.5727 -1.5182 -1.4932 -1.4720 -1.2848 -1.2629 + -1.1862 -1.0111 -0.9648 -0.6775 -0.3541 -0.3171 -0.1567 0.0236 + 0.1439 0.2651 0.3773 0.6042 0.6620 0.7170 0.9000 0.9638 + 1.0131 1.1438 1.4702 1.7075 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4142 -10.0933 -9.1295 -9.0829 -8.7905 -8.1329 -7.9476 -7.8139 + -7.3124 -7.1298 -7.0103 -6.7326 -6.6511 -6.4222 -6.1276 -6.0628 + -5.8321 -5.7357 -5.4925 -5.4232 -5.0006 -4.6382 -4.6164 -4.3147 + -4.1771 -4.1726 -3.9409 -3.8773 -3.6889 -3.3883 -3.2435 -3.2176 + -2.9888 -2.9327 -2.9121 -2.8803 -2.7842 -2.4796 -2.2833 -2.0127 + -2.0110 -1.8874 -1.6028 -1.5636 -1.1009 -1.0620 -0.8078 -0.7821 + -0.7575 -0.6555 -0.6132 -0.5284 -0.4258 -0.4112 -0.3167 -0.1137 + -0.0553 0.0557 0.1974 0.2265 0.5683 0.7764 0.8334 1.0121 + 1.0189 1.1240 1.1766 1.4939 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4142 -9.8731 -9.5439 -8.8884 -8.6113 -8.5380 -8.2750 -7.6895 + -7.4337 -6.9696 -6.8251 -6.6337 -6.4659 -6.3259 -6.1784 -5.9689 + -5.5710 -5.4139 -5.3212 -5.2882 -5.1478 -4.9321 -4.8491 -4.3408 + -4.2615 -3.9915 -3.8698 -3.7640 -3.6663 -3.5584 -3.4504 -3.3433 + -3.3158 -3.0714 -2.8366 -2.7232 -2.7108 -2.5442 -2.4800 -2.4228 + -2.1927 -2.0187 -1.7449 -1.5866 -1.3600 -1.2305 -1.0823 -0.8890 + -0.8126 -0.5220 -0.4694 -0.3939 -0.2388 -0.2069 -0.1704 -0.1484 + -0.0137 0.1430 0.2584 0.6476 0.6842 0.8419 0.9256 1.0294 + 1.0832 1.1979 1.2824 1.3476 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4142 -9.6535 -9.3449 -9.3034 -8.9967 -8.3858 -8.1514 -7.9899 + -7.7734 -6.7510 -6.7476 -6.1820 -6.0125 -5.9544 -5.8856 -5.7679 + -5.7104 -5.5373 -5.4740 -5.0670 -5.0210 -4.8864 -4.7601 -4.6559 + -4.6160 -4.5482 -4.3168 -3.9285 -3.6938 -3.6299 -3.4766 -3.4435 + -3.1351 -3.1068 -3.0349 -2.6871 -2.6471 -2.6235 -2.4955 -2.2596 + -2.0875 -1.9255 -1.6349 -1.6118 -1.3734 -1.3140 -1.1545 -0.9780 + -0.9590 -0.7961 -0.7222 -0.7060 -0.4187 -0.2815 0.0163 0.1560 + 0.4161 0.4342 0.6043 0.8671 0.9045 0.9156 0.9323 1.0779 + 1.0839 1.1320 1.2678 1.4951 + + the Fermi energy is 0.1372 ev + +! total energy = -1463.18834912 Ry + total all-electron energy = -17633.175378 Ry + estimated scf accuracy < 9.1E-10 Ry + smearing contrib. (-TS) = 0.00176093 Ry + internal energy E=F+TS = -1463.19011005 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.37911532 Ry + hartree contribution = 863.07120136 Ry + xc contribution = -98.52165038 Ry + ewald contribution = 698.53670740 Ry + one-center paw contrib. = -1257.89725311 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 5.128E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104684 0.00104684 -0.00378254 + atom 2 type 1 force = 0.00029760 -0.00000000 -0.00450213 + atom 3 type 1 force = -0.00104684 -0.00104684 -0.00378254 + atom 4 type 1 force = 0.00104684 0.00104684 -0.00378254 + atom 5 type 1 force = -0.00029760 0.00000000 -0.00450213 + atom 6 type 1 force = 0.00104684 -0.00104684 -0.00378254 + atom 7 type 1 force = -0.00000000 -0.00029760 -0.00450213 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00606918 + atom 9 type 1 force = 0.00000000 0.00029760 -0.00450213 + atom 10 type 1 force = -0.00000000 0.00224250 0.00879019 + atom 11 type 1 force = 0.00000000 -0.00224250 0.00879019 + atom 12 type 1 force = 0.00000000 0.00000000 0.00846981 + atom 13 type 1 force = -0.00255153 -0.00255153 0.00395473 + atom 14 type 1 force = -0.00255153 0.00255153 0.00395473 + atom 15 type 1 force = 0.00224250 0.00000000 0.00879019 + atom 16 type 1 force = 0.00255153 -0.00255153 0.00395473 + atom 17 type 1 force = 0.00255153 0.00255153 0.00395473 + atom 18 type 1 force = -0.00224250 -0.00000000 0.00879019 + atom 19 type 1 force = 0.00042124 -0.00042124 -0.00116998 + atom 20 type 1 force = 0.00021466 0.00000000 -0.00133529 + atom 21 type 1 force = 0.00042124 0.00042124 -0.00116998 + atom 22 type 1 force = -0.00042124 -0.00042124 -0.00116998 + atom 23 type 1 force = -0.00021466 0.00000000 -0.00133529 + atom 24 type 1 force = -0.00042124 0.00042124 -0.00116998 + atom 25 type 1 force = -0.00000000 -0.00021466 -0.00133529 + atom 26 type 1 force = 0.00000000 0.00000000 0.00014090 + atom 27 type 1 force = 0.00000000 0.00021466 -0.00133529 + atom 28 type 1 force = 0.00000000 -0.00015050 -0.00127080 + atom 29 type 1 force = 0.00000000 0.00015050 -0.00127080 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00056154 + atom 31 type 1 force = 0.00029251 0.00029251 -0.00138285 + atom 32 type 1 force = 0.00029251 -0.00029251 -0.00138285 + atom 33 type 1 force = -0.00015050 0.00000000 -0.00127080 + atom 34 type 1 force = -0.00029251 0.00029251 -0.00138285 + atom 35 type 1 force = -0.00029251 -0.00029251 -0.00138285 + atom 36 type 1 force = 0.00015050 0.00000000 -0.00127080 + atom 37 type 2 force = 0.00000000 0.00000000 0.00081476 + + Total force = 0.005486 Total SCF correction = 0.000038 + Energy error = 3.7E-05 Ry + Gradient error = 1.4E-03 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1463.1883125639 Ry + energy new = -1463.1883491194 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0025406280 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0004989919 0.0004989919 1.4326327038 +Al -0.0069253934 0.9999999974 1.4629259277 +Al -0.0004989919 1.9995010031 1.4326291081 +Al 1.0004989893 0.0004989919 1.4326291081 +Al 1.0069253909 0.9999999974 1.4629249690 +Al 1.0004989893 1.9995010031 1.4326281494 +Al 1.9999999949 0.0069253934 1.4629259277 +Al 1.9999999949 0.9999999974 1.3899066750 +Al 1.9999999949 1.9930746015 1.4629249690 +Al 0.4999999987 0.4985541569 2.1799227881 +Al 0.4999999987 1.5014458380 2.1799216001 +Al 0.4999999987 2.4999999936 2.1582354409 +Al 1.5138019724 0.5138019750 2.1766004145 +Al 1.5138019724 1.4861980200 2.1766026720 +Al 1.4985541544 2.4999999936 2.1799216001 +Al 2.4861980175 0.5138019750 2.1766016025 +Al 2.4861980175 1.4861980200 2.1766004145 +Al 2.5014458355 2.4999999936 2.1799227881 +O 1.9999999996 0.9999999998 2.4198650163 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.134E-04 0.000E+00 + + total cpu time spent up to now is 406.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.79E-10, avg # of iterations = 11.2 + + negative rho (up, down): 5.153E-04 0.000E+00 + + total cpu time spent up to now is 439.9 secs + + total energy = -1463.18839980 Ry + estimated scf accuracy < 0.00000742 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.51E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.158E-04 0.000E+00 + + total cpu time spent up to now is 452.3 secs + + total energy = -1463.18839933 Ry + estimated scf accuracy < 0.00000281 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.46E-09, avg # of iterations = 2.7 + + negative rho (up, down): 5.140E-04 0.000E+00 + + total cpu time spent up to now is 466.2 secs + + total energy = -1463.18839969 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-11, avg # of iterations = 7.7 + + negative rho (up, down): 5.143E-04 0.000E+00 + + total cpu time spent up to now is 484.4 secs + + total energy = -1463.18839974 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.160E-04 0.000E+00 + + total cpu time spent up to now is 496.8 secs + + total energy = -1463.18839973 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-11, avg # of iterations = 1.3 + + negative rho (up, down): 5.185E-04 0.000E+00 + + total cpu time spent up to now is 509.7 secs + + total energy = -1463.18839971 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.16E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.158E-04 0.000E+00 + + total cpu time spent up to now is 526.8 secs + + total energy = -1463.18839972 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.16E-11, avg # of iterations = 3.3 + + negative rho (up, down): 5.139E-04 0.000E+00 + + total cpu time spent up to now is 541.4 secs + + total energy = -1463.18839973 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-11, avg # of iterations = 4.2 + + negative rho (up, down): 5.141E-04 0.000E+00 + + total cpu time spent up to now is 557.8 secs + + total energy = -1463.18839973 Ry + estimated scf accuracy < 8.5E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.50E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.138E-04 0.000E+00 + + total cpu time spent up to now is 570.1 secs + + total energy = -1463.18839973 Ry + estimated scf accuracy < 2.5E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.15E-12, avg # of iterations = 1.3 + + negative rho (up, down): 5.136E-04 0.000E+00 + + total cpu time spent up to now is 582.8 secs + + total energy = -1463.18839973 Ry + estimated scf accuracy < 2.2E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.91E-12, avg # of iterations = 1.3 + + negative rho (up, down): 5.129E-04 0.000E+00 + + total cpu time spent up to now is 593.3 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4119 -10.3159 -8.9988 -8.6981 -8.6472 -8.0689 -7.9866 -7.5575 + -7.5104 -7.1176 -6.9675 -6.9226 -6.8346 -6.4958 -6.3603 -6.2925 + -6.1134 -5.7348 -5.5595 -5.2570 -5.2061 -5.0996 -4.8342 -4.5567 + -4.4059 -4.3925 -4.0909 -3.6617 -3.4507 -3.1524 -3.0944 -2.8426 + -2.7630 -2.4666 -2.3750 -2.2530 -1.9480 -1.8942 -1.8652 -1.8004 + -1.7651 -1.7191 -1.6522 -1.5736 -1.4836 -1.4662 -0.8895 -0.8595 + -0.7059 -0.5473 -0.4909 -0.3529 -0.3385 -0.2915 -0.2824 -0.1143 + -0.0975 -0.0697 0.1321 0.2769 0.3081 0.5323 0.5569 0.5812 + 0.6174 0.7351 0.7687 1.1608 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4119 -10.2055 -9.2183 -8.8935 -8.5644 -7.9909 -7.9243 -7.6187 + -7.4272 -7.2893 -6.9931 -6.9311 -6.7508 -6.6246 -6.3905 -6.0479 + -5.8690 -5.6220 -5.5869 -5.4055 -5.0031 -4.9394 -4.5869 -4.3525 + -4.2337 -4.1575 -3.9944 -3.8395 -3.7315 -3.4643 -3.1450 -3.0639 + -2.9760 -2.8074 -2.6250 -2.3850 -2.1937 -2.1408 -2.0428 -1.7753 + -1.7669 -1.6945 -1.6674 -1.5054 -1.4383 -1.2680 -1.0845 -0.9883 + -0.9258 -0.8609 -0.8082 -0.7331 -0.5391 -0.4518 -0.2844 -0.0865 + 0.1589 0.2552 0.3202 0.4166 0.5187 0.6892 0.7564 0.8616 + 0.9216 1.1684 1.1995 1.3082 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4119 -9.9850 -9.6551 -8.6935 -8.3921 -8.3296 -8.0287 -7.7205 + -7.4423 -7.2109 -7.0633 -6.7165 -6.5630 -6.4787 -6.3196 -6.1986 + -5.9672 -5.7491 -5.3577 -5.0440 -4.8641 -4.7601 -4.5929 -4.2379 + -4.1797 -4.0194 -3.9601 -3.8204 -3.7179 -3.5709 -3.3764 -3.2819 + -3.1158 -2.9333 -2.8022 -2.5384 -2.4964 -2.4172 -2.1226 -2.0215 + -1.8853 -1.7207 -1.5733 -1.5181 -1.4939 -1.4721 -1.2855 -1.2639 + -1.1864 -1.0112 -0.9652 -0.6780 -0.3547 -0.3174 -0.1566 0.0235 + 0.1441 0.2642 0.3779 0.6037 0.6621 0.7173 0.8982 0.9622 + 1.0135 1.1438 1.4704 1.7073 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4119 -10.0951 -9.1313 -9.0846 -8.7908 -8.1346 -7.9472 -7.8144 + -7.3129 -7.1311 -7.0107 -6.7318 -6.6520 -6.4219 -6.1291 -6.0643 + -5.8322 -5.7369 -5.4925 -5.4233 -5.0007 -4.6385 -4.6166 -4.3155 + -4.1790 -4.1743 -3.9410 -3.8774 -3.6895 -3.3887 -3.2451 -3.2193 + -2.9887 -2.9328 -2.9121 -2.8805 -2.7845 -2.4802 -2.2837 -2.0127 + -2.0107 -1.8894 -1.6032 -1.5633 -1.1008 -1.0622 -0.8078 -0.7828 + -0.7574 -0.6555 -0.6132 -0.5298 -0.4268 -0.4131 -0.3173 -0.1150 + -0.0559 0.0546 0.1976 0.2271 0.5682 0.7760 0.8331 1.0123 + 1.0185 1.1238 1.1769 1.4931 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4119 -9.8749 -9.5457 -8.8901 -8.6118 -8.5395 -8.2752 -7.6894 + -7.4333 -6.9709 -6.8246 -6.6344 -6.4663 -6.3264 -6.1794 -5.9695 + -5.5715 -5.4143 -5.3224 -5.2895 -5.1489 -4.9321 -4.8491 -4.3415 + -4.2624 -3.9929 -3.8701 -3.7651 -3.6661 -3.5595 -3.4512 -3.3432 + -3.3171 -3.0717 -2.8367 -2.7233 -2.7108 -2.5445 -2.4817 -2.4227 + -2.1928 -2.0193 -1.7456 -1.5873 -1.3596 -1.2310 -1.0820 -0.8892 + -0.8131 -0.5221 -0.4693 -0.3937 -0.2401 -0.2067 -0.1706 -0.1502 + -0.0153 0.1429 0.2584 0.6458 0.6839 0.8421 0.9251 1.0291 + 1.0824 1.1979 1.2819 1.3477 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4119 -9.6553 -9.3468 -9.3051 -8.9984 -8.3860 -8.1511 -7.9905 + -7.7736 -6.7500 -6.7463 -6.1825 -6.0140 -5.9558 -5.8866 -5.7691 + -5.7122 -5.5381 -5.4743 -5.0681 -5.0228 -4.8873 -4.7606 -4.6571 + -4.6168 -4.5483 -4.3170 -3.9285 -3.6944 -3.6302 -3.4766 -3.4430 + -3.1354 -3.1063 -3.0350 -2.6872 -2.6478 -2.6242 -2.4968 -2.2603 + -2.0892 -1.9257 -1.6357 -1.6128 -1.3737 -1.3146 -1.1543 -0.9787 + -0.9589 -0.7958 -0.7224 -0.7079 -0.4181 -0.2834 0.0170 0.1563 + 0.4166 0.4346 0.6042 0.8671 0.9049 0.9154 0.9308 1.0775 + 1.0822 1.1321 1.2663 1.4950 + + the Fermi energy is 0.1368 ev + +! total energy = -1463.18839973 Ry + total all-electron energy = -17633.175429 Ry + estimated scf accuracy < 6.5E-10 Ry + smearing contrib. (-TS) = 0.00180723 Ry + internal energy E=F+TS = -1463.19020696 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.69140092 Ry + hartree contribution = 863.22629190 Ry + xc contribution = -98.52393389 Ry + ewald contribution = 698.69644492 Ry + one-center paw contrib. = -1257.89760897 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 5.129E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104521 0.00104521 -0.00378188 + atom 2 type 1 force = 0.00029384 0.00000000 -0.00451009 + atom 3 type 1 force = -0.00104521 -0.00104521 -0.00378188 + atom 4 type 1 force = 0.00104521 0.00104521 -0.00378188 + atom 5 type 1 force = -0.00029384 0.00000000 -0.00451009 + atom 6 type 1 force = 0.00104521 -0.00104521 -0.00378188 + atom 7 type 1 force = 0.00000000 -0.00029384 -0.00451009 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00607170 + atom 9 type 1 force = 0.00000000 0.00029384 -0.00451009 + atom 10 type 1 force = 0.00000000 0.00224652 0.00869302 + atom 11 type 1 force = 0.00000000 -0.00224652 0.00869302 + atom 12 type 1 force = 0.00000000 0.00000000 0.00834160 + atom 13 type 1 force = -0.00253980 -0.00253980 0.00390273 + atom 14 type 1 force = -0.00253980 0.00253980 0.00390273 + atom 15 type 1 force = 0.00224652 0.00000000 0.00869302 + atom 16 type 1 force = 0.00253980 -0.00253980 0.00390273 + atom 17 type 1 force = 0.00253980 0.00253980 0.00390273 + atom 18 type 1 force = -0.00224652 0.00000000 0.00869302 + atom 19 type 1 force = 0.00035833 -0.00035833 -0.00107534 + atom 20 type 1 force = 0.00018240 0.00000000 -0.00125264 + atom 21 type 1 force = 0.00035833 0.00035833 -0.00107534 + atom 22 type 1 force = -0.00035833 -0.00035833 -0.00107534 + atom 23 type 1 force = -0.00018240 0.00000000 -0.00125264 + atom 24 type 1 force = -0.00035833 0.00035833 -0.00107534 + atom 25 type 1 force = -0.00000000 -0.00018240 -0.00125264 + atom 26 type 1 force = 0.00000000 0.00000000 0.00005923 + atom 27 type 1 force = 0.00000000 0.00018240 -0.00125264 + atom 28 type 1 force = 0.00000000 -0.00013152 -0.00125061 + atom 29 type 1 force = 0.00000000 0.00013152 -0.00125061 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00055693 + atom 31 type 1 force = 0.00025709 0.00025709 -0.00132038 + atom 32 type 1 force = 0.00025709 -0.00025709 -0.00132038 + atom 33 type 1 force = -0.00013152 0.00000000 -0.00125061 + atom 34 type 1 force = -0.00025709 0.00025709 -0.00132038 + atom 35 type 1 force = -0.00025709 -0.00025709 -0.00132038 + atom 36 type 1 force = 0.00013152 0.00000000 -0.00125061 + atom 37 type 2 force = 0.00000000 0.00000000 0.00060853 + + Total force = 0.005155 Total SCF correction = 0.000038 + Energy error = 5.1E-05 Ry + Gradient error = 1.3E-03 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1463.1883491194 Ry + energy new = -1463.1883997284 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0038109419 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0004154017 0.0004154017 1.4321701487 +Al -0.0068750837 0.9999999974 1.4623366791 +Al -0.0004154017 1.9995845933 1.4321665530 +Al 1.0004153991 0.0004154017 1.4321665530 +Al 1.0068750812 0.9999999974 1.4623357204 +Al 1.0004153991 1.9995845933 1.4321655943 +Al 1.9999999949 0.0068750837 1.4623366791 +Al 1.9999999949 0.9999999974 1.3897919380 +Al 1.9999999949 1.9931249112 1.4623357204 +Al 0.4999999987 0.4985069711 2.1792179046 +Al 0.4999999987 1.5014930238 2.1792167166 +Al 0.4999999987 2.4999999936 2.1579274037 +Al 1.5139057641 0.5139057667 2.1759449854 +Al 1.5139057641 1.4860942283 2.1759472429 +Al 1.4985069686 2.4999999936 2.1792167166 +Al 2.4860942257 0.5139057667 2.1759461734 +Al 2.4860942257 1.4860942283 2.1759449854 +Al 2.5014930213 2.4999999936 2.1792179046 +O 1.9999999996 0.9999999998 2.4197993362 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.140E-04 0.000E+00 + + total cpu time spent up to now is 604.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.15E-09, avg # of iterations = 9.8 + + negative rho (up, down): 5.152E-04 0.000E+00 + + total cpu time spent up to now is 637.5 secs + + total energy = -1463.18846549 Ry + estimated scf accuracy < 0.00001243 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.129E-04 0.000E+00 + + total cpu time spent up to now is 649.9 secs + + total energy = -1463.18846459 Ry + estimated scf accuracy < 0.00000499 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.38E-09, avg # of iterations = 3.2 + + negative rho (up, down): 5.115E-04 0.000E+00 + + total cpu time spent up to now is 663.9 secs + + total energy = -1463.18846534 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-10, avg # of iterations = 5.3 + + negative rho (up, down): 5.117E-04 0.000E+00 + + total cpu time spent up to now is 680.1 secs + + total energy = -1463.18846539 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.147E-04 0.000E+00 + + total cpu time spent up to now is 692.3 secs + + total energy = -1463.18846536 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-10, avg # of iterations = 3.3 + + negative rho (up, down): 5.148E-04 0.000E+00 + + total cpu time spent up to now is 706.2 secs + + total energy = -1463.18846537 Ry + estimated scf accuracy < 3.7E-09 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.23E-12, avg # of iterations = 10.5 + + negative rho (up, down): 5.139E-04 0.000E+00 + + total cpu time spent up to now is 727.7 secs + + total energy = -1463.18846539 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.23E-12, avg # of iterations = 2.5 + + negative rho (up, down): 5.124E-04 0.000E+00 + + total cpu time spent up to now is 741.5 secs + + total energy = -1463.18846539 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.23E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.131E-04 0.000E+00 + + total cpu time spent up to now is 754.9 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4106 -10.3185 -8.9994 -8.7007 -8.6497 -8.0712 -7.9891 -7.5575 + -7.5107 -7.1192 -6.9676 -6.9234 -6.8362 -6.4973 -6.3626 -6.2930 + -6.1143 -5.7368 -5.5605 -5.2582 -5.2069 -5.1000 -4.8350 -4.5574 + -4.4063 -4.3931 -4.0904 -3.6627 -3.4513 -3.1549 -3.0962 -2.8436 + -2.7638 -2.4658 -2.3747 -2.2532 -1.9487 -1.8955 -1.8660 -1.8016 + -1.7658 -1.7197 -1.6549 -1.5749 -1.4862 -1.4667 -0.8921 -0.8589 + -0.7065 -0.5479 -0.4913 -0.3531 -0.3391 -0.2916 -0.2818 -0.1149 + -0.0973 -0.0709 0.1314 0.2773 0.3086 0.5311 0.5557 0.5804 + 0.6167 0.7333 0.7665 1.1604 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4106 -10.2081 -9.2209 -8.8942 -8.5669 -7.9914 -7.9266 -7.6208 + -7.4277 -7.2915 -6.9948 -6.9313 -6.7520 -6.6249 -6.3911 -6.0484 + -5.8698 -5.6243 -5.5872 -5.4064 -5.0040 -4.9417 -4.5876 -4.3541 + -4.2350 -4.1582 -3.9938 -3.8401 -3.7320 -3.4651 -3.1458 -3.0645 + -2.9775 -2.8092 -2.6264 -2.3847 -2.1960 -2.1427 -2.0441 -1.7766 + -1.7674 -1.6945 -1.6673 -1.5057 -1.4387 -1.2681 -1.0848 -0.9896 + -0.9275 -0.8608 -0.8076 -0.7332 -0.5403 -0.4538 -0.2851 -0.0860 + 0.1565 0.2544 0.3201 0.4159 0.5192 0.6894 0.7563 0.8619 + 0.9213 1.1684 1.1995 1.3074 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4106 -9.9876 -9.6578 -8.6941 -8.3931 -8.3317 -8.0312 -7.7227 + -7.4439 -7.2118 -7.0632 -6.7169 -6.5638 -6.4798 -6.3217 -6.1993 + -5.9676 -5.7494 -5.3601 -5.0446 -4.8650 -4.7624 -4.5939 -4.2383 + -4.1812 -4.0212 -3.9606 -3.8212 -3.7187 -3.5713 -3.3766 -3.2825 + -3.1177 -2.9341 -2.8046 -2.5405 -2.4975 -2.4183 -2.1221 -2.0220 + -1.8854 -1.7211 -1.5743 -1.5179 -1.4947 -1.4721 -1.2867 -1.2651 + -1.1865 -1.0113 -0.9656 -0.6786 -0.3556 -0.3180 -0.1565 0.0233 + 0.1444 0.2632 0.3786 0.6031 0.6623 0.7178 0.8956 0.9600 + 1.0140 1.1439 1.4708 1.7070 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4106 -10.0978 -9.1339 -9.0871 -8.7915 -8.1371 -7.9472 -7.8152 + -7.3142 -7.1334 -7.0117 -6.7318 -6.6532 -6.4221 -6.1315 -6.0665 + -5.8326 -5.7384 -5.4928 -5.4239 -5.0013 -4.6391 -4.6172 -4.3172 + -4.1817 -4.1768 -3.9414 -3.8774 -3.6904 -3.3893 -3.2473 -3.2219 + -2.9886 -2.9328 -2.9121 -2.8811 -2.7850 -2.4810 -2.2843 -2.0131 + -2.0104 -1.8921 -1.6037 -1.5627 -1.1004 -1.0623 -0.8078 -0.7838 + -0.7573 -0.6556 -0.6133 -0.5315 -0.4282 -0.4156 -0.3181 -0.1170 + -0.0566 0.0532 0.1980 0.2278 0.5679 0.7753 0.8326 1.0126 + 1.0178 1.1233 1.1774 1.4921 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4106 -9.8775 -9.5483 -8.8926 -8.6128 -8.5416 -8.2758 -7.6898 + -7.4335 -6.9731 -6.8249 -6.6357 -6.4672 -6.3276 -6.1810 -5.9704 + -5.5724 -5.4151 -5.3242 -5.2916 -5.1505 -4.9326 -4.8495 -4.3429 + -4.2639 -3.9951 -3.8706 -3.7668 -3.6656 -3.5611 -3.4525 -3.3429 + -3.3188 -3.0724 -2.8371 -2.7235 -2.7110 -2.5450 -2.4841 -2.4225 + -2.1930 -2.0203 -1.7465 -1.5881 -1.3590 -1.2319 -1.0815 -0.8893 + -0.8137 -0.5220 -0.4693 -0.3935 -0.2420 -0.2065 -0.1707 -0.1527 + -0.0177 0.1426 0.2583 0.6432 0.6835 0.8423 0.9243 1.0286 + 1.0811 1.1979 1.2812 1.3478 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4106 -9.6579 -9.3494 -9.3077 -9.0010 -8.3865 -8.1512 -7.9915 + -7.7741 -6.7497 -6.7457 -6.1835 -6.0163 -5.9576 -5.8880 -5.7709 + -5.7148 -5.5396 -5.4750 -5.0702 -5.0253 -4.8890 -4.7617 -4.6591 + -4.6183 -4.5488 -4.3176 -3.9289 -3.6952 -3.6306 -3.4769 -3.4423 + -3.1354 -3.1056 -3.0352 -2.6875 -2.6486 -2.6253 -2.4984 -2.2614 + -2.0916 -1.9262 -1.6368 -1.6140 -1.3743 -1.3154 -1.1541 -0.9796 + -0.9587 -0.7952 -0.7228 -0.7105 -0.4174 -0.2862 0.0182 0.1569 + 0.4175 0.4348 0.6038 0.8668 0.9054 0.9153 0.9285 1.0769 + 1.0799 1.1323 1.2644 1.4947 + + the Fermi energy is 0.1362 ev + +! total energy = -1463.18846539 Ry + total all-electron energy = -17633.175495 Ry + estimated scf accuracy < 2.6E-10 Ry + smearing contrib. (-TS) = 0.00187288 Ry + internal energy E=F+TS = -1463.19033826 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1669.21773881 Ry + hartree contribution = 863.48881531 Ry + xc contribution = -98.52768288 Ry + ewald contribution = 698.96442803 Ry + one-center paw contrib. = -1257.89815992 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.131E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104382 0.00104382 -0.00378162 + atom 2 type 1 force = 0.00029028 0.00000000 -0.00452010 + atom 3 type 1 force = -0.00104382 -0.00104382 -0.00378162 + atom 4 type 1 force = 0.00104382 0.00104382 -0.00378162 + atom 5 type 1 force = -0.00029028 0.00000000 -0.00452010 + atom 6 type 1 force = 0.00104382 -0.00104382 -0.00378162 + atom 7 type 1 force = 0.00000000 -0.00029028 -0.00452010 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00607453 + atom 9 type 1 force = 0.00000000 0.00029028 -0.00452010 + atom 10 type 1 force = 0.00000000 0.00225010 0.00856789 + atom 11 type 1 force = 0.00000000 -0.00225010 0.00856789 + atom 12 type 1 force = 0.00000000 0.00000000 0.00820417 + atom 13 type 1 force = -0.00253142 -0.00253142 0.00381524 + atom 14 type 1 force = -0.00253142 0.00253142 0.00381524 + atom 15 type 1 force = 0.00225010 0.00000000 0.00856789 + atom 16 type 1 force = 0.00253142 -0.00253142 0.00381524 + atom 17 type 1 force = 0.00253142 0.00253142 0.00381524 + atom 18 type 1 force = -0.00225010 0.00000000 0.00856789 + atom 19 type 1 force = 0.00031809 -0.00031809 -0.00097937 + atom 20 type 1 force = 0.00014882 -0.00000000 -0.00115986 + atom 21 type 1 force = 0.00031809 0.00031809 -0.00097937 + atom 22 type 1 force = -0.00031809 -0.00031809 -0.00097937 + atom 23 type 1 force = -0.00014882 0.00000000 -0.00115986 + atom 24 type 1 force = -0.00031809 0.00031809 -0.00097937 + atom 25 type 1 force = 0.00000000 -0.00014882 -0.00115986 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00000936 + atom 27 type 1 force = 0.00000000 0.00014882 -0.00115986 + atom 28 type 1 force = 0.00000000 -0.00010884 -0.00119641 + atom 29 type 1 force = 0.00000000 0.00010884 -0.00119641 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00055977 + atom 31 type 1 force = 0.00020759 0.00020759 -0.00124881 + atom 32 type 1 force = 0.00020759 -0.00020759 -0.00124881 + atom 33 type 1 force = -0.00010884 0.00000000 -0.00119641 + atom 34 type 1 force = -0.00020759 0.00020759 -0.00124881 + atom 35 type 1 force = -0.00020759 -0.00020759 -0.00124881 + atom 36 type 1 force = 0.00010884 0.00000000 -0.00119641 + atom 37 type 2 force = 0.00000000 0.00000000 0.00045166 + + Total force = 0.004795 Total SCF correction = 0.000023 + Energy error = 6.6E-05 Ry + Gradient error = 1.2E-03 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1463.1883997284 Ry + energy new = -1463.1884653871 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0057164129 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999948 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999948 0.0000000000 0 0 0 +Al 1.9999999948 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999948 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999948 1.9999999948 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999963 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999935 0.7071067672 0 0 0 +Al 1.4999999963 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999963 1.4999999963 0.7071067672 0 0 0 +Al 1.4999999963 2.4999999935 0.7071067672 0 0 0 +Al 2.4999999935 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999935 1.4999999963 0.7071067672 0 0 0 +Al 2.4999999935 2.4999999935 0.7071067672 0 0 0 +Al -0.0003696057 0.0003696057 1.4315827116 +Al -0.0068423653 0.9999999974 1.4615381340 +Al -0.0003696057 1.9996303892 1.4315791159 +Al 1.0003696031 0.0003696057 1.4315791159 +Al 1.0068423627 0.9999999974 1.4615371753 +Al 1.0003696031 1.9996303892 1.4315781572 +Al 1.9999999948 0.0068423653 1.4615381340 +Al 1.9999999948 0.9999999974 1.3895020935 +Al 1.9999999948 1.9931576296 1.4615371753 +Al 0.4999999987 0.4984602183 2.1781592449 +Al 0.4999999987 1.5015397766 2.1781580569 +Al 0.4999999987 2.4999999935 2.1574544696 +Al 1.5140179777 0.5140179803 2.1750181453 +Al 1.5140179777 1.4859820147 2.1750204028 +Al 1.4984602157 2.4999999935 2.1781580569 +Al 2.4859820121 0.5140179803 2.1750193333 +Al 2.4859820121 1.4859820147 2.1750181453 +Al 2.5015397740 2.4999999935 2.1781592449 +O 1.9999999995 0.9999999998 2.4194057255 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.149E-04 0.000E+00 + + total cpu time spent up to now is 765.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 5.35E-09, avg # of iterations = 8.2 + + negative rho (up, down): 5.178E-04 0.000E+00 + + total cpu time spent up to now is 797.9 secs + + total energy = -1463.18854885 Ry + estimated scf accuracy < 0.00001891 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.66E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.161E-04 0.000E+00 + + total cpu time spent up to now is 810.3 secs + + total energy = -1463.18854735 Ry + estimated scf accuracy < 0.00000778 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.82E-09, avg # of iterations = 3.5 + + negative rho (up, down): 5.143E-04 0.000E+00 + + total cpu time spent up to now is 824.6 secs + + total energy = -1463.18854861 Ry + estimated scf accuracy < 0.00000052 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.53E-10, avg # of iterations = 5.5 + + negative rho (up, down): 5.143E-04 0.000E+00 + + total cpu time spent up to now is 840.1 secs + + total energy = -1463.18854870 Ry + estimated scf accuracy < 0.00000042 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.67E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.173E-04 0.000E+00 + + total cpu time spent up to now is 852.4 secs + + total energy = -1463.18854866 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.70E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.181E-04 0.000E+00 + + total cpu time spent up to now is 865.7 secs + + total energy = -1463.18854867 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.75E-11, avg # of iterations = 9.5 + + negative rho (up, down): 5.169E-04 0.000E+00 + + total cpu time spent up to now is 884.9 secs + + total energy = -1463.18854869 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.75E-11, avg # of iterations = 1.3 + + negative rho (up, down): 5.146E-04 0.000E+00 + + total cpu time spent up to now is 897.6 secs + + total energy = -1463.18854868 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.50E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.138E-04 0.000E+00 + + total cpu time spent up to now is 910.8 secs + + total energy = -1463.18854868 Ry + estimated scf accuracy < 3.0E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.62E-12, avg # of iterations = 5.8 + + negative rho (up, down): 5.139E-04 0.000E+00 + + total cpu time spent up to now is 928.0 secs + + total energy = -1463.18854868 Ry + estimated scf accuracy < 1.3E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-12, avg # of iterations = 1.7 + + negative rho (up, down): 5.138E-04 0.000E+00 + + total cpu time spent up to now is 940.8 secs + + total energy = -1463.18854868 Ry + estimated scf accuracy < 1.5E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.137E-04 0.000E+00 + + total cpu time spent up to now is 953.6 secs + + total energy = -1463.18854868 Ry + estimated scf accuracy < 1.8E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.139E-04 0.000E+00 + + total cpu time spent up to now is 965.9 secs + + total energy = -1463.18854868 Ry + estimated scf accuracy < 1.8E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-12, avg # of iterations = 1.3 + + negative rho (up, down): 5.134E-04 0.000E+00 + + total cpu time spent up to now is 976.6 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4102 -10.3221 -9.0005 -8.7042 -8.6533 -8.0745 -7.9927 -7.5579 + -7.5115 -7.1215 -6.9682 -6.9247 -6.8382 -6.4996 -6.3659 -6.2942 + -6.1159 -5.7395 -5.5622 -5.2596 -5.2079 -5.1008 -4.8361 -4.5583 + -4.4070 -4.3940 -4.0894 -3.6639 -3.4524 -3.1583 -3.0988 -2.8447 + -2.7648 -2.4647 -2.3744 -2.2536 -1.9498 -1.8972 -1.8671 -1.8033 + -1.7664 -1.7204 -1.6587 -1.5766 -1.4896 -1.4672 -0.8958 -0.8580 + -0.7073 -0.5487 -0.4922 -0.3534 -0.3397 -0.2915 -0.2809 -0.1158 + -0.0972 -0.0725 0.1304 0.2778 0.3096 0.5295 0.5542 0.5794 + 0.6158 0.7310 0.7636 1.1599 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4102 -10.2117 -9.2244 -8.8953 -8.5704 -7.9924 -7.9297 -7.6239 + -7.4286 -7.2947 -6.9974 -6.9321 -6.7537 -6.6257 -6.3922 -6.0493 + -5.8710 -5.6275 -5.5881 -5.4077 -5.0053 -4.9449 -4.5887 -4.3564 + -4.2367 -4.1592 -3.9928 -3.8411 -3.7328 -3.4662 -3.1469 -3.0652 + -2.9793 -2.8117 -2.6283 -2.3840 -2.1991 -2.1453 -2.0459 -1.7786 + -1.7676 -1.6944 -1.6669 -1.5061 -1.4390 -1.2682 -1.0854 -0.9916 + -0.9296 -0.8606 -0.8068 -0.7331 -0.5419 -0.4563 -0.2859 -0.0851 + 0.1533 0.2534 0.3201 0.4152 0.5198 0.6897 0.7561 0.8623 + 0.9210 1.1684 1.1996 1.3062 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4102 -9.9912 -9.6613 -8.6950 -8.3948 -8.3345 -8.0346 -7.7259 + -7.4463 -7.2133 -7.0636 -6.7178 -6.5650 -6.4815 -6.3244 -6.2003 + -5.9684 -5.7503 -5.3634 -5.0456 -4.8662 -4.7656 -4.5952 -4.2391 + -4.1834 -4.0236 -3.9616 -3.8223 -3.7196 -3.5717 -3.3767 -3.2836 + -3.1205 -2.9353 -2.8078 -2.5432 -2.4991 -2.4196 -2.1212 -2.0226 + -1.8856 -1.7215 -1.5757 -1.5176 -1.4956 -1.4720 -1.2884 -1.2666 + -1.1864 -1.0114 -0.9659 -0.6794 -0.3568 -0.3188 -0.1563 0.0231 + 0.1449 0.2620 0.3797 0.6023 0.6626 0.7187 0.8921 0.9569 + 1.0147 1.1440 1.4713 1.7067 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4102 -10.1014 -9.1374 -9.0908 -8.7925 -8.1406 -7.9477 -7.8164 + -7.3162 -7.1368 -7.0133 -6.7325 -6.6546 -6.4228 -6.1348 -6.0697 + -5.8334 -5.7403 -5.4935 -5.4248 -5.0022 -4.6403 -4.6181 -4.3199 + -4.1852 -4.1802 -3.9422 -3.8772 -3.6914 -3.3902 -3.2503 -3.2256 + -2.9886 -2.9327 -2.9119 -2.8819 -2.7856 -2.4822 -2.2850 -2.0140 + -2.0099 -1.8957 -1.6044 -1.5618 -1.0999 -1.0623 -0.8077 -0.7850 + -0.7571 -0.6556 -0.6135 -0.5338 -0.4299 -0.4190 -0.3189 -0.1198 + -0.0574 0.0514 0.1986 0.2289 0.5675 0.7743 0.8318 1.0131 + 1.0168 1.1225 1.1782 1.4910 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4102 -9.8811 -9.5518 -8.8961 -8.6145 -8.5444 -8.2768 -7.6906 + -7.4340 -6.9762 -6.8260 -6.6378 -6.4688 -6.3295 -6.1832 -5.9717 + -5.5737 -5.4162 -5.3270 -5.2945 -5.1526 -4.9335 -4.8504 -4.3450 + -4.2662 -3.9982 -3.8715 -3.7691 -3.6648 -3.5634 -3.4544 -3.3423 + -3.3209 -3.0733 -2.8378 -2.7239 -2.7113 -2.5456 -2.4873 -2.4223 + -2.1934 -2.0215 -1.7476 -1.5891 -1.3580 -1.2331 -1.0805 -0.8893 + -0.8144 -0.5217 -0.4691 -0.3932 -0.2446 -0.2060 -0.1706 -0.1561 + -0.0208 0.1423 0.2583 0.6397 0.6832 0.8425 0.9232 1.0278 + 1.0795 1.1978 1.2804 1.3482 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4102 -9.6615 -9.3529 -9.3113 -9.0045 -8.3874 -8.1517 -7.9929 + -7.7750 -6.7503 -6.7459 -6.1850 -6.0195 -5.9600 -5.8896 -5.7735 + -5.7183 -5.5416 -5.4761 -5.0732 -5.0288 -4.8914 -4.7634 -4.6619 + -4.6204 -4.5496 -4.3187 -3.9298 -3.6964 -3.6313 -3.4776 -3.4412 + -3.1351 -3.1044 -3.0353 -2.6881 -2.6497 -2.6269 -2.5001 -2.2630 + -2.0948 -1.9269 -1.6381 -1.6153 -1.3751 -1.3164 -1.1537 -0.9805 + -0.9584 -0.7942 -0.7231 -0.7139 -0.4164 -0.2899 0.0198 0.1581 + 0.4187 0.4351 0.6034 0.8662 0.9061 0.9153 0.9253 1.0761 + 1.0766 1.1327 1.2620 1.4944 + + the Fermi energy is 0.1355 ev + +! total energy = -1463.18854868 Ry + total all-electron energy = -17633.175578 Ry + estimated scf accuracy < 6.8E-10 Ry + smearing contrib. (-TS) = 0.00196398 Ry + internal energy E=F+TS = -1463.19051267 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1670.02712393 Ry + hartree contribution = 863.89132684 Ry + xc contribution = -98.53334129 Ry + ewald contribution = 699.37759350 Ry + one-center paw contrib. = -1257.89896778 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.134E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104305 0.00104305 -0.00378614 + atom 2 type 1 force = 0.00028717 0.00000000 -0.00453669 + atom 3 type 1 force = -0.00104305 -0.00104305 -0.00378614 + atom 4 type 1 force = 0.00104305 0.00104305 -0.00378614 + atom 5 type 1 force = -0.00028717 0.00000000 -0.00453669 + atom 6 type 1 force = 0.00104305 -0.00104305 -0.00378614 + atom 7 type 1 force = 0.00000000 -0.00028717 -0.00453669 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00608139 + atom 9 type 1 force = 0.00000000 0.00028717 -0.00453669 + atom 10 type 1 force = 0.00000000 0.00225335 0.00840130 + atom 11 type 1 force = 0.00000000 -0.00225335 0.00840130 + atom 12 type 1 force = 0.00000000 0.00000000 0.00804888 + atom 13 type 1 force = -0.00252857 -0.00252857 0.00367397 + atom 14 type 1 force = -0.00252857 0.00252857 0.00367397 + atom 15 type 1 force = 0.00225335 0.00000000 0.00840130 + atom 16 type 1 force = 0.00252857 -0.00252857 0.00367397 + atom 17 type 1 force = 0.00252857 0.00252857 0.00367397 + atom 18 type 1 force = -0.00225335 0.00000000 0.00840130 + atom 19 type 1 force = 0.00030655 -0.00030655 -0.00088043 + atom 20 type 1 force = 0.00011726 -0.00000000 -0.00105128 + atom 21 type 1 force = 0.00030655 0.00030655 -0.00088043 + atom 22 type 1 force = -0.00030655 -0.00030655 -0.00088043 + atom 23 type 1 force = -0.00011726 0.00000000 -0.00105128 + atom 24 type 1 force = -0.00030655 0.00030655 -0.00088043 + atom 25 type 1 force = -0.00000000 -0.00011726 -0.00105128 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00005033 + atom 27 type 1 force = 0.00000000 0.00011726 -0.00105128 + atom 28 type 1 force = 0.00000000 -0.00008147 -0.00109071 + atom 29 type 1 force = 0.00000000 0.00008147 -0.00109071 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00056231 + atom 31 type 1 force = 0.00014756 0.00014756 -0.00115705 + atom 32 type 1 force = 0.00014756 -0.00014756 -0.00115705 + atom 33 type 1 force = -0.00008147 0.00000000 -0.00109071 + atom 34 type 1 force = -0.00014756 0.00014756 -0.00115705 + atom 35 type 1 force = -0.00014756 -0.00014756 -0.00115705 + atom 36 type 1 force = 0.00008147 0.00000000 -0.00109071 + atom 37 type 2 force = 0.00000000 0.00000000 0.00035322 + + Total force = 0.004369 Total SCF correction = 0.000030 + Energy error = 8.3E-05 Ry + Gradient error = 1.2E-03 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1463.1884653871 Ry + energy new = -1463.1885486831 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0085746194 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999973 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999948 0.0000000000 0 0 0 +Al 0.9999999973 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999973 0.9999999973 0.0000000000 0 0 0 +Al 0.9999999973 1.9999999948 0.0000000000 0 0 0 +Al 1.9999999948 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999948 0.9999999973 0.0000000000 0 0 0 +Al 1.9999999948 1.9999999948 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999962 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999934 0.7071067672 0 0 0 +Al 1.4999999962 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999962 1.4999999962 0.7071067672 0 0 0 +Al 1.4999999962 2.4999999934 0.7071067672 0 0 0 +Al 2.4999999934 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999934 1.4999999962 0.7071067672 0 0 0 +Al 2.4999999934 2.4999999934 0.7071067672 0 0 0 +Al -0.0003181424 0.0003181424 1.4307351995 +Al -0.0068110071 0.9999999973 1.4603660183 +Al -0.0003181424 1.9996818525 1.4307316038 +Al 1.0003181397 0.0003181424 1.4307316038 +Al 1.0068110045 0.9999999973 1.4603650596 +Al 1.0003181397 1.9996818525 1.4307306451 +Al 1.9999999948 0.0068110071 1.4603660183 +Al 1.9999999948 0.9999999973 1.3890211918 +Al 1.9999999948 1.9931889877 1.4603650596 +Al 0.4999999987 0.4984024262 2.1765707586 +Al 0.4999999987 1.5015975686 2.1765695706 +Al 0.4999999987 2.4999999934 2.1567257524 +Al 1.5141613529 0.5141613556 2.1736378958 +Al 1.5141613529 1.4858386393 2.1736401533 +Al 1.4984024237 2.4999999934 2.1765695706 +Al 2.4858386367 0.5141613556 2.1736390838 +Al 2.4858386367 1.4858386393 2.1736378958 +Al 2.5015975660 2.4999999934 2.1765707586 +O 1.9999999995 0.9999999997 2.4187125898 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.162E-04 0.000E+00 + + total cpu time spent up to now is 987.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.7 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.97E-09, avg # of iterations = 8.5 + + negative rho (up, down): 5.267E-04 0.000E+00 + + total cpu time spent up to now is 1020.1 secs + + total energy = -1463.18865864 Ry + estimated scf accuracy < 0.00004732 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.15E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.290E-04 0.000E+00 + + total cpu time spent up to now is 1032.1 secs + + total energy = -1463.18865486 Ry + estimated scf accuracy < 0.00001960 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 3.8 + + negative rho (up, down): 5.193E-04 0.000E+00 + + total cpu time spent up to now is 1046.0 secs + + total energy = -1463.18865791 Ry + estimated scf accuracy < 0.00000117 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-09, avg # of iterations = 5.3 + + negative rho (up, down): 5.176E-04 0.000E+00 + + total cpu time spent up to now is 1061.5 secs + + total energy = -1463.18865813 Ry + estimated scf accuracy < 0.00000080 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-10, avg # of iterations = 1.2 + + negative rho (up, down): 5.142E-04 0.000E+00 + + total cpu time spent up to now is 1074.2 secs + + total energy = -1463.18865804 Ry + estimated scf accuracy < 0.00000047 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.08E-10, avg # of iterations = 3.3 + + negative rho (up, down): 5.135E-04 0.000E+00 + + total cpu time spent up to now is 1088.1 secs + + total energy = -1463.18865807 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-11, avg # of iterations = 10.7 + + negative rho (up, down): 5.132E-04 0.000E+00 + + total cpu time spent up to now is 1109.3 secs + + total energy = -1463.18865810 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-11, avg # of iterations = 1.3 + + negative rho (up, down): 5.114E-04 0.000E+00 + + total cpu time spent up to now is 1121.3 secs + + total energy = -1463.18865809 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-11, avg # of iterations = 3.2 + + negative rho (up, down): 5.112E-04 0.000E+00 + + total cpu time spent up to now is 1135.7 secs + + total energy = -1463.18865810 Ry + estimated scf accuracy < 6.9E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.05E-12, avg # of iterations = 5.2 + + negative rho (up, down): 5.138E-04 0.000E+00 + + total cpu time spent up to now is 1150.1 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4098 -10.3275 -9.0022 -8.7094 -8.6587 -8.0794 -7.9981 -7.5588 + -7.5129 -7.1250 -6.9692 -6.9267 -6.8410 -6.5031 -6.3709 -6.2960 + -6.1184 -5.7437 -5.5646 -5.2618 -5.2095 -5.1021 -4.8378 -4.5598 + -4.4083 -4.3953 -4.0878 -3.6658 -3.4540 -3.1635 -3.1027 -2.8463 + -2.7664 -2.4632 -2.3739 -2.2542 -1.9516 -1.8997 -1.8689 -1.8059 + -1.7673 -1.7215 -1.6645 -1.5789 -1.4946 -1.4679 -0.9014 -0.8566 + -0.7085 -0.5499 -0.4936 -0.3541 -0.3406 -0.2913 -0.2795 -0.1176 + -0.0970 -0.0745 0.1289 0.2785 0.3110 0.5270 0.5519 0.5778 + 0.6145 0.7275 0.7592 1.1592 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4098 -10.2171 -9.2298 -8.8969 -8.5757 -7.9941 -7.9345 -7.6286 + -7.4302 -7.2995 -7.0013 -6.9334 -6.7562 -6.6269 -6.3940 -6.0509 + -5.8727 -5.6323 -5.5895 -5.4098 -5.0073 -4.9497 -4.5904 -4.3600 + -4.2392 -4.1608 -3.9913 -3.8427 -3.7342 -3.4678 -3.1487 -3.0664 + -2.9819 -2.8154 -2.6312 -2.3831 -2.2038 -2.1493 -2.0486 -1.7821 + -1.7677 -1.6943 -1.6662 -1.5068 -1.4395 -1.2685 -1.0863 -0.9946 + -0.9327 -0.8602 -0.8056 -0.7331 -0.5443 -0.4601 -0.2871 -0.0838 + 0.1483 0.2518 0.3201 0.4141 0.5208 0.6900 0.7558 0.8629 + 0.9206 1.1683 1.1998 1.3042 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4098 -9.9966 -9.6667 -8.6966 -8.3976 -8.3386 -8.0397 -7.7308 + -7.4501 -7.2157 -7.0643 -6.7193 -6.5669 -6.4840 -6.3285 -6.2020 + -5.9697 -5.7518 -5.3684 -5.0471 -4.8681 -4.7703 -4.5972 -4.2405 + -4.1867 -4.0270 -3.9631 -3.8241 -3.7208 -3.5725 -3.3770 -3.2854 + -3.1246 -2.9372 -2.8125 -2.5475 -2.5015 -2.4217 -2.1200 -2.0236 + -1.8859 -1.7221 -1.5781 -1.5174 -1.4967 -1.4719 -1.2911 -1.2689 + -1.1860 -1.0116 -0.9662 -0.6806 -0.3586 -0.3200 -0.1560 0.0227 + 0.1456 0.2604 0.3813 0.6011 0.6630 0.7199 0.8867 0.9524 + 1.0157 1.1442 1.4720 1.7063 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4098 -10.1067 -9.1426 -9.0963 -8.7942 -8.1458 -7.9487 -7.8182 + -7.3194 -7.1419 -7.0158 -6.7338 -6.6566 -6.4240 -6.1398 -6.0744 + -5.8346 -5.7429 -5.4946 -5.4263 -5.0037 -4.6421 -4.6195 -4.3242 + -4.1905 -4.1854 -3.9435 -3.8766 -3.6930 -3.3916 -3.2547 -3.2312 + -2.9887 -2.9326 -2.9116 -2.8832 -2.7865 -2.4840 -2.2861 -2.0155 + -2.0092 -1.9010 -1.6053 -1.5603 -1.0991 -1.0624 -0.8076 -0.7868 + -0.7569 -0.6558 -0.6138 -0.5372 -0.4325 -0.4241 -0.3201 -0.1240 + -0.0585 0.0487 0.1995 0.2305 0.5669 0.7727 0.8306 1.0139 + 1.0154 1.1213 1.1794 1.4893 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4098 -9.8865 -9.5572 -8.9015 -8.6173 -8.5485 -8.2784 -7.6920 + -7.4350 -6.9810 -6.8278 -6.6410 -6.4714 -6.3324 -6.1865 -5.9736 + -5.5757 -5.4179 -5.3311 -5.2988 -5.1558 -4.9350 -4.8519 -4.3483 + -4.2695 -4.0030 -3.8728 -3.7726 -3.6637 -3.5667 -3.4574 -3.3413 + -3.3239 -3.0749 -2.8389 -2.7246 -2.7117 -2.5466 -2.4921 -2.4221 + -2.1939 -2.0234 -1.7492 -1.5906 -1.3566 -1.2349 -1.0791 -0.8893 + -0.8153 -0.5212 -0.4689 -0.3927 -0.2485 -0.2055 -0.1704 -0.1610 + -0.0255 0.1418 0.2582 0.6343 0.6826 0.8426 0.9214 1.0266 + 1.0770 1.1977 1.2792 1.3487 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4098 -9.6668 -9.3581 -9.3168 -9.0099 -8.3888 -8.1527 -7.9949 + -7.7765 -6.7512 -6.7465 -6.1874 -6.0244 -5.9635 -5.8919 -5.7775 + -5.7236 -5.5447 -5.4777 -5.0777 -5.0339 -4.8952 -4.7661 -4.6661 + -4.6236 -4.5508 -4.3203 -3.9312 -3.6983 -3.6324 -3.4789 -3.4396 + -3.1346 -3.1027 -3.0353 -2.6893 -2.6513 -2.6291 -2.5026 -2.2655 + -2.0995 -1.9282 -1.6399 -1.6172 -1.3764 -1.3180 -1.1532 -0.9819 + -0.9581 -0.7926 -0.7236 -0.7189 -0.4150 -0.2955 0.0222 0.1597 + 0.4206 0.4354 0.6026 0.8653 0.9071 0.9146 0.9210 1.0717 + 1.0748 1.1334 1.2586 1.4939 + + the Fermi energy is 0.1345 ev + +! total energy = -1463.18865810 Ry + total all-electron energy = -17633.175687 Ry + estimated scf accuracy < 7.3E-10 Ry + smearing contrib. (-TS) = 0.00209984 Ry + internal energy E=F+TS = -1463.19075794 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1671.25558619 Ry + hartree contribution = 864.50390642 Ry + xc contribution = -98.54188130 Ry + ewald contribution = 700.00298850 Ry + one-center paw contrib. = -1257.90018537 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.138E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104219 0.00104219 -0.00379116 + atom 2 type 1 force = 0.00028353 0.00000000 -0.00455863 + atom 3 type 1 force = -0.00104219 -0.00104219 -0.00379116 + atom 4 type 1 force = 0.00104219 0.00104219 -0.00379116 + atom 5 type 1 force = -0.00028353 0.00000000 -0.00455863 + atom 6 type 1 force = 0.00104219 -0.00104219 -0.00379116 + atom 7 type 1 force = 0.00000000 -0.00028353 -0.00455863 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00608879 + atom 9 type 1 force = 0.00000000 0.00028353 -0.00455863 + atom 10 type 1 force = 0.00000000 0.00225715 0.00816176 + atom 11 type 1 force = 0.00000000 -0.00225715 0.00816176 + atom 12 type 1 force = 0.00000000 0.00000000 0.00783247 + atom 13 type 1 force = -0.00252840 -0.00252840 0.00346214 + atom 14 type 1 force = -0.00252840 0.00252840 0.00346214 + atom 15 type 1 force = 0.00225715 0.00000000 0.00816176 + atom 16 type 1 force = 0.00252840 -0.00252840 0.00346214 + atom 17 type 1 force = 0.00252840 0.00252840 0.00346214 + atom 18 type 1 force = -0.00225715 0.00000000 0.00816176 + atom 19 type 1 force = 0.00029967 -0.00029967 -0.00075163 + atom 20 type 1 force = 0.00007856 -0.00000000 -0.00090197 + atom 21 type 1 force = 0.00029967 0.00029967 -0.00075163 + atom 22 type 1 force = -0.00029967 -0.00029967 -0.00075163 + atom 23 type 1 force = -0.00007856 0.00000000 -0.00090197 + atom 24 type 1 force = -0.00029967 0.00029967 -0.00075163 + atom 25 type 1 force = -0.00000000 -0.00007856 -0.00090197 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00008929 + atom 27 type 1 force = 0.00000000 0.00007856 -0.00090197 + atom 28 type 1 force = -0.00000000 -0.00004400 -0.00092877 + atom 29 type 1 force = 0.00000000 0.00004400 -0.00092877 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00056364 + atom 31 type 1 force = 0.00007353 0.00007353 -0.00102439 + atom 32 type 1 force = 0.00007353 -0.00007353 -0.00102439 + atom 33 type 1 force = -0.00004400 0.00000000 -0.00092877 + atom 34 type 1 force = -0.00007353 0.00007353 -0.00102439 + atom 35 type 1 force = -0.00007353 -0.00007353 -0.00102439 + atom 36 type 1 force = 0.00004400 -0.00000000 -0.00092877 + atom 37 type 2 force = 0.00000000 0.00000000 0.00023982 + + Total force = 0.003787 Total SCF correction = 0.000040 + Energy error = 1.1E-04 Ry + Gradient error = 1.0E-03 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1463.1885486831 Ry + energy new = -1463.1886580977 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0128619291 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999973 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999946 0.0000000000 0 0 0 +Al 0.9999999973 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999973 0.9999999973 0.0000000000 0 0 0 +Al 0.9999999973 1.9999999946 0.0000000000 0 0 0 +Al 1.9999999946 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999946 0.9999999973 0.0000000000 0 0 0 +Al 1.9999999946 1.9999999946 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067671 0 0 0 +Al 0.4999999986 1.4999999961 0.7071067671 0 0 0 +Al 0.4999999986 2.4999999933 0.7071067671 0 0 0 +Al 1.4999999961 0.4999999986 0.7071067671 0 0 0 +Al 1.4999999961 1.4999999961 0.7071067671 0 0 0 +Al 1.4999999961 2.4999999933 0.7071067671 0 0 0 +Al 2.4999999933 0.4999999986 0.7071067671 0 0 0 +Al 2.4999999933 1.4999999961 0.7071067671 0 0 0 +Al 2.4999999933 2.4999999933 0.7071067671 0 0 0 +Al -0.0002478080 0.0002478080 1.4294989379 +Al -0.0067896691 0.9999999973 1.4586330437 +Al -0.0002478080 1.9997521867 1.4294953422 +Al 1.0002478053 0.0002478080 1.4294953422 +Al 1.0067896664 0.9999999973 1.4586320850 +Al 1.0002478053 1.9997521867 1.4294943835 +Al 1.9999999946 0.0067896691 1.4586330437 +Al 1.9999999946 0.9999999973 1.3882352925 +Al 1.9999999946 1.9932103256 1.4586320850 +Al 0.4999999986 0.4983373131 2.1741873419 +Al 0.4999999986 1.5016626815 2.1741861539 +Al 0.4999999986 2.4999999933 2.1555842954 +Al 1.5143346242 0.5143346269 2.1715660586 +Al 1.5143346242 1.4856653679 2.1715683161 +Al 1.4983373105 2.4999999933 2.1741861539 +Al 2.4856653652 0.5143346269 2.1715672466 +Al 2.4856653652 1.4856653679 2.1715660586 +Al 2.5016626789 2.4999999933 2.1741873419 +O 1.9999999993 0.9999999997 2.4175381538 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.183E-04 0.000E+00 + + total cpu time spent up to now is 1161.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.12E-08, avg # of iterations = 8.2 + + negative rho (up, down): 5.312E-04 0.000E+00 + + total cpu time spent up to now is 1199.4 secs + + total energy = -1463.18879255 Ry + estimated scf accuracy < 0.00009813 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.341E-04 0.000E+00 + + total cpu time spent up to now is 1213.5 secs + + total energy = -1463.18878530 Ry + estimated scf accuracy < 0.00003889 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.41E-08, avg # of iterations = 3.5 + + negative rho (up, down): 5.213E-04 0.000E+00 + + total cpu time spent up to now is 1230.0 secs + + total energy = -1463.18879123 Ry + estimated scf accuracy < 0.00000121 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-09, avg # of iterations = 7.5 + + negative rho (up, down): 5.203E-04 0.000E+00 + + total cpu time spent up to now is 1251.6 secs + + total energy = -1463.18879193 Ry + estimated scf accuracy < 0.00000229 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.223E-04 0.000E+00 + + total cpu time spent up to now is 1265.8 secs + + total energy = -1463.18879153 Ry + estimated scf accuracy < 0.00000176 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-09, avg # of iterations = 3.5 + + negative rho (up, down): 5.206E-04 0.000E+00 + + total cpu time spent up to now is 1282.1 secs + + total energy = -1463.18879176 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.46E-11, avg # of iterations = 11.2 + + negative rho (up, down): 5.183E-04 0.000E+00 + + total cpu time spent up to now is 1307.9 secs + + total energy = -1463.18879177 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.46E-11, avg # of iterations = 4.2 + + negative rho (up, down): 5.157E-04 0.000E+00 + + total cpu time spent up to now is 1324.8 secs + + total energy = -1463.18879178 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.46E-11, avg # of iterations = 3.8 + + negative rho (up, down): 5.144E-04 0.000E+00 + + total cpu time spent up to now is 1341.2 secs + + total energy = -1463.18879178 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-11, avg # of iterations = 4.2 + + negative rho (up, down): 5.145E-04 0.000E+00 + + total cpu time spent up to now is 1355.6 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4089 -10.3355 -9.0047 -8.7172 -8.6668 -8.0868 -8.0061 -7.5601 + -7.5149 -7.1303 -6.9708 -6.9297 -6.8449 -6.5084 -6.3784 -6.2985 + -6.1219 -5.7499 -5.5682 -5.2647 -5.2119 -5.1041 -4.8403 -4.5620 + -4.4101 -4.3973 -4.0852 -3.6683 -3.4566 -3.1712 -3.1084 -2.8487 + -2.7685 -2.4609 -2.3732 -2.2549 -1.9546 -1.9031 -1.8719 -1.8100 + -1.7680 -1.7229 -1.6730 -1.5822 -1.5021 -1.4688 -0.9096 -0.8546 + -0.7104 -0.5517 -0.4958 -0.3551 -0.3420 -0.2909 -0.2774 -0.1208 + -0.0967 -0.0768 0.1268 0.2796 0.3132 0.5231 0.5485 0.5755 + 0.6127 0.7226 0.7528 1.1580 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4089 -10.2251 -9.2377 -8.8995 -8.5836 -7.9967 -7.9415 -7.6355 + -7.4325 -7.3067 -7.0072 -6.9351 -6.7598 -6.6287 -6.3965 -6.0531 + -5.8752 -5.6393 -5.5917 -5.4127 -5.0101 -4.9568 -4.5929 -4.3655 + -4.2429 -4.1630 -3.9888 -3.8450 -3.7363 -3.4701 -3.1513 -3.0685 + -2.9853 -2.8210 -2.6352 -2.3816 -2.2108 -2.1552 -2.0524 -1.7879 + -1.7675 -1.6941 -1.6651 -1.5079 -1.4402 -1.2689 -1.0878 -0.9993 + -0.9370 -0.8597 -0.8038 -0.7328 -0.5479 -0.4654 -0.2887 -0.0818 + 0.1409 0.2495 0.3202 0.4125 0.5223 0.6905 0.7555 0.8639 + 0.9201 1.1682 1.2000 1.3009 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4089 -10.0046 -9.6747 -8.6989 -8.4020 -8.3445 -8.0474 -7.7382 + -7.4557 -7.2191 -7.0654 -6.7214 -6.5697 -6.4877 -6.3344 -6.2044 + -5.9716 -5.7538 -5.3757 -5.0494 -4.8707 -4.7773 -4.5999 -4.2427 + -4.1917 -4.0320 -3.9655 -3.8271 -3.7220 -3.5735 -3.3773 -3.2881 + -3.1305 -2.9400 -2.8195 -2.5538 -2.5050 -2.4247 -2.1180 -2.0251 + -1.8865 -1.7228 -1.5819 -1.5172 -1.4979 -1.4715 -1.2955 -1.2719 + -1.1852 -1.0120 -0.9663 -0.6823 -0.3612 -0.3217 -0.1556 0.0222 + 0.1468 0.2582 0.3837 0.5995 0.6638 0.7220 0.8788 0.9456 + 1.0171 1.1446 1.4732 1.7055 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4089 -10.1147 -9.1503 -9.1044 -8.7967 -8.1535 -7.9502 -7.8209 + -7.3241 -7.1494 -7.0194 -6.7356 -6.6595 -6.4258 -6.1472 -6.0814 + -5.8365 -5.7465 -5.4962 -5.4284 -5.0059 -4.6447 -4.6216 -4.3305 + -4.1984 -4.1930 -3.9456 -3.8753 -3.6952 -3.3936 -3.2613 -3.2394 + -2.9891 -2.9322 -2.9112 -2.8851 -2.7878 -2.4865 -2.2876 -2.0180 + -2.0082 -1.9088 -1.6066 -1.5579 -1.0979 -1.0624 -0.8074 -0.7894 + -0.7567 -0.6562 -0.6141 -0.5422 -0.4363 -0.4316 -0.3217 -0.1303 + -0.0599 0.0449 0.2010 0.2328 0.5659 0.7703 0.8287 1.0133 + 1.0149 1.1194 1.1810 1.4871 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4089 -9.8945 -9.5652 -8.9094 -8.6216 -8.5544 -8.2807 -7.6940 + -7.4366 -6.9880 -6.8304 -6.6456 -6.4751 -6.3367 -6.1912 -5.9763 + -5.5785 -5.4204 -5.3374 -5.3051 -5.1603 -4.9372 -4.8541 -4.3533 + -4.2744 -4.0101 -3.8749 -3.7778 -3.6618 -3.5715 -3.4620 -3.3402 + -3.3279 -3.0771 -2.8406 -2.7258 -2.7121 -2.5480 -2.4990 -2.4217 + -2.1946 -2.0261 -1.7515 -1.5926 -1.3544 -1.2376 -1.0770 -0.8892 + -0.8166 -0.5204 -0.4686 -0.3920 -0.2545 -0.2049 -0.1701 -0.1679 + -0.0324 0.1413 0.2582 0.6263 0.6819 0.8428 0.9186 1.0248 + 1.0735 1.1975 1.2776 1.3497 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4089 -9.6748 -9.3659 -9.3250 -9.0178 -8.3910 -8.1543 -7.9980 + -7.7787 -6.7524 -6.7472 -6.1911 -6.0317 -5.9685 -5.8951 -5.7835 + -5.7313 -5.5492 -5.4801 -5.0845 -5.0415 -4.9008 -4.7704 -4.6723 + -4.6282 -4.5528 -4.3226 -3.9332 -3.7009 -3.6340 -3.4809 -3.4370 + -3.1337 -3.1002 -3.0352 -2.6918 -2.6536 -2.6318 -2.5061 -2.2693 + -2.1065 -1.9299 -1.6426 -1.6198 -1.3783 -1.3203 -1.1524 -0.9839 + -0.9576 -0.7902 -0.7262 -0.7242 -0.4128 -0.3036 0.0258 0.1623 + 0.4235 0.4357 0.6016 0.8637 0.9086 0.9101 0.9183 1.0642 + 1.0728 1.1347 1.2538 1.4932 + + the Fermi energy is 0.1329 ev + +! total energy = -1463.18879179 Ry + total all-electron energy = -17633.175821 Ry + estimated scf accuracy < 4.7E-10 Ry + smearing contrib. (-TS) = 0.00230318 Ry + internal energy E=F+TS = -1463.19109497 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1673.11729144 Ry + hartree contribution = 865.43124928 Ry + xc contribution = -98.55474092 Ry + ewald contribution = 700.95171656 Ry + one-center paw contrib. = -1257.90202844 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.145E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104147 0.00104147 -0.00380184 + atom 2 type 1 force = 0.00027971 0.00000000 -0.00459358 + atom 3 type 1 force = -0.00104147 -0.00104147 -0.00380184 + atom 4 type 1 force = 0.00104147 0.00104147 -0.00380184 + atom 5 type 1 force = -0.00027971 0.00000000 -0.00459358 + atom 6 type 1 force = 0.00104147 -0.00104147 -0.00380184 + atom 7 type 1 force = 0.00000000 -0.00027971 -0.00459358 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00610130 + atom 9 type 1 force = 0.00000000 0.00027971 -0.00459358 + atom 10 type 1 force = -0.00000000 0.00226156 0.00780669 + atom 11 type 1 force = 0.00000000 -0.00226156 0.00780669 + atom 12 type 1 force = 0.00000000 0.00000000 0.00751305 + atom 13 type 1 force = -0.00253469 -0.00253469 0.00313507 + atom 14 type 1 force = -0.00253469 0.00253469 0.00313507 + atom 15 type 1 force = 0.00226156 0.00000000 0.00780669 + atom 16 type 1 force = 0.00253469 -0.00253469 0.00313507 + atom 17 type 1 force = 0.00253469 0.00253469 0.00313507 + atom 18 type 1 force = -0.00226156 -0.00000000 0.00780669 + atom 19 type 1 force = 0.00029312 -0.00029312 -0.00057512 + atom 20 type 1 force = 0.00003554 0.00000000 -0.00068710 + atom 21 type 1 force = 0.00029312 0.00029312 -0.00057512 + atom 22 type 1 force = -0.00029312 -0.00029312 -0.00057512 + atom 23 type 1 force = -0.00003554 -0.00000000 -0.00068710 + atom 24 type 1 force = -0.00029312 0.00029312 -0.00057512 + atom 25 type 1 force = 0.00000000 -0.00003554 -0.00068710 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00010938 + atom 27 type 1 force = -0.00000000 0.00003554 -0.00068710 + atom 28 type 1 force = 0.00000000 0.00000556 -0.00067620 + atom 29 type 1 force = 0.00000000 -0.00000556 -0.00067620 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00054632 + atom 31 type 1 force = -0.00000772 -0.00000772 -0.00082029 + atom 32 type 1 force = -0.00000772 0.00000772 -0.00082029 + atom 33 type 1 force = 0.00000556 0.00000000 -0.00067620 + atom 34 type 1 force = 0.00000772 -0.00000772 -0.00082029 + atom 35 type 1 force = 0.00000772 0.00000772 -0.00082029 + atom 36 type 1 force = -0.00000556 0.00000000 -0.00067620 + atom 37 type 2 force = 0.00000000 0.00000000 0.00009348 + + Total force = 0.002957 Total SCF correction = 0.000033 + Energy error = 1.3E-04 Ry + Gradient error = 8.2E-04 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1463.1886580977 Ry + energy new = -1463.1887917851 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0192928936 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999959 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999959 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999959 1.4999999959 0.7071067670 0 0 0 +Al 1.4999999959 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999959 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al -0.0001266575 0.0001266575 1.4276894374 +Al -0.0068057165 0.9999999971 1.4560621579 +Al -0.0001266575 1.9998733369 1.4276858417 +Al 1.0001266547 0.0001266575 1.4276858417 +Al 1.0068057138 0.9999999971 1.4560611992 +Al 1.0001266547 1.9998733369 1.4276848830 +Al 1.9999999943 0.0068057165 1.4560621579 +Al 1.9999999943 0.9999999971 1.3869383902 +Al 1.9999999943 1.9931942778 1.4560611992 +Al 0.4999999986 0.4982888192 2.1706112118 +Al 0.4999999986 1.5017111752 2.1706100238 +Al 0.4999999986 2.4999999929 2.1537434578 +Al 1.5145092745 0.5145092774 2.1684285074 +Al 1.5145092745 1.4854907171 2.1684307649 +Al 1.4982888164 2.4999999929 2.1706100238 +Al 2.4854907143 0.5145092774 2.1684296954 +Al 2.4854907143 1.4854907171 2.1684285074 +Al 2.5017111724 2.4999999929 2.1706112118 +O 1.9999999990 0.9999999995 2.4155153148 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.212E-04 0.000E+00 + + total cpu time spent up to now is 1367.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.95E-08, avg # of iterations = 6.2 + + negative rho (up, down): 5.438E-04 0.000E+00 + + total cpu time spent up to now is 1404.4 secs + + total energy = -1463.18892970 Ry + estimated scf accuracy < 0.00021885 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.485E-04 0.000E+00 + + total cpu time spent up to now is 1418.6 secs + + total energy = -1463.18891266 Ry + estimated scf accuracy < 0.00008876 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.79E-08, avg # of iterations = 3.5 + + negative rho (up, down): 5.298E-04 0.000E+00 + + total cpu time spent up to now is 1434.9 secs + + total energy = -1463.18892653 Ry + estimated scf accuracy < 0.00000381 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.34E-09, avg # of iterations = 7.8 + + negative rho (up, down): 5.260E-04 0.000E+00 + + total cpu time spent up to now is 1455.3 secs + + total energy = -1463.18892794 Ry + estimated scf accuracy < 0.00000413 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.34E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.180E-04 0.000E+00 + + total cpu time spent up to now is 1469.5 secs + + total energy = -1463.18892773 Ry + estimated scf accuracy < 0.00000332 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.91E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.055E-04 0.000E+00 + + total cpu time spent up to now is 1483.6 secs + + total energy = -1463.18892719 Ry + estimated scf accuracy < 0.00000180 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-09, avg # of iterations = 4.5 + + negative rho (up, down): 5.125E-04 0.000E+00 + + total cpu time spent up to now is 1500.2 secs + + total energy = -1463.18892761 Ry + estimated scf accuracy < 0.00000066 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.82E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.122E-04 0.000E+00 + + total cpu time spent up to now is 1515.1 secs + + total energy = -1463.18892764 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.096E-04 0.000E+00 + + total cpu time spent up to now is 1530.3 secs + + total energy = -1463.18892763 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-10, avg # of iterations = 6.3 + + negative rho (up, down): 5.102E-04 0.000E+00 + + total cpu time spent up to now is 1547.8 secs + + total energy = -1463.18892765 Ry + estimated scf accuracy < 7.8E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.88E-12, avg # of iterations = 8.7 + + negative rho (up, down): 5.116E-04 0.000E+00 + + total cpu time spent up to now is 1570.2 secs + + total energy = -1463.18892767 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.88E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.128E-04 0.000E+00 + + total cpu time spent up to now is 1585.2 secs + + total energy = -1463.18892766 Ry + estimated scf accuracy < 1.5E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.29E-12, avg # of iterations = 7.2 + + negative rho (up, down): 5.153E-04 0.000E+00 + + total cpu time spent up to now is 1601.6 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4066 -10.3476 -9.0087 -8.7290 -8.6789 -8.0982 -8.0182 -7.5623 + -7.5179 -7.1384 -6.9732 -6.9343 -6.8504 -6.5166 -6.3898 -6.3019 + -6.1270 -5.7595 -5.5735 -5.2686 -5.2155 -5.1074 -4.8441 -4.5654 + -4.4130 -4.4001 -4.0811 -3.6718 -3.4607 -3.1830 -3.1172 -2.8521 + -2.7716 -2.4576 -2.3723 -2.2561 -1.9599 -1.9080 -1.8770 -1.8168 + -1.7684 -1.7250 -1.6857 -1.5868 -1.5131 -1.4699 -0.9219 -0.8517 + -0.7133 -0.5548 -0.4995 -0.3568 -0.3444 -0.2902 -0.2741 -0.1268 + -0.0963 -0.0789 0.1236 0.2811 0.3165 0.5166 0.5437 0.5720 + 0.6101 0.7156 0.7434 1.1560 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4066 -10.2372 -9.2497 -8.9034 -8.5956 -8.0011 -7.9519 -7.6461 + -7.4360 -7.3176 -7.0162 -6.9376 -6.7650 -6.6310 -6.4004 -6.0564 + -5.8787 -5.6501 -5.5949 -5.4168 -5.0143 -4.9673 -4.5964 -4.3739 + -4.2484 -4.1665 -3.9850 -3.8483 -3.7396 -3.4736 -3.1551 -3.0725 + -2.9896 -2.8298 -2.6410 -2.3795 -2.2216 -2.1643 -2.0579 -1.7972 + -1.7671 -1.6939 -1.6631 -1.5095 -1.4410 -1.2695 -1.0900 -1.0069 + -0.9432 -0.8589 -0.8011 -0.7325 -0.5535 -0.4731 -0.2910 -0.0788 + 0.1295 0.2461 0.3203 0.4101 0.5246 0.6910 0.7550 0.8652 + 0.9193 1.1677 1.2004 1.2950 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4066 -10.0167 -9.6868 -8.7026 -8.4093 -8.3530 -8.0591 -7.7494 + -7.4644 -7.2241 -7.0669 -6.7245 -6.5738 -6.4933 -6.3429 -6.2081 + -5.9743 -5.7565 -5.3869 -5.0530 -4.8745 -4.7878 -4.6040 -4.2461 + -4.1994 -4.0392 -3.9694 -3.8323 -3.7231 -3.5751 -3.3779 -3.2925 + -3.1392 -2.9445 -2.8301 -2.5636 -2.5099 -2.4291 -2.1150 -2.0276 + -1.8876 -1.7239 -1.5885 -1.5174 -1.4990 -1.4708 -1.3028 -1.2761 + -1.1835 -1.0129 -0.9658 -0.6849 -0.3650 -0.3243 -0.1551 0.0214 + 0.1485 0.2552 0.3872 0.5972 0.6648 0.7250 0.8666 0.9355 + 1.0193 1.1453 1.4750 1.7040 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4066 -10.1268 -9.1621 -9.1167 -8.8006 -8.1653 -7.9526 -7.8251 + -7.3315 -7.1609 -7.0249 -6.7379 -6.6636 -6.4284 -6.1584 -6.0919 + -5.8396 -5.7514 -5.4986 -5.4317 -5.0093 -4.6487 -4.6249 -4.3403 + -4.2103 -4.2044 -3.9491 -3.8729 -3.6987 -3.3966 -3.2712 -3.2518 + -2.9901 -2.9313 -2.9109 -2.8878 -2.7897 -2.4902 -2.2897 -2.0220 + -2.0067 -1.9203 -1.6085 -1.5543 -1.0963 -1.0624 -0.8069 -0.7933 + -0.7567 -0.6573 -0.6146 -0.5497 -0.4430 -0.4419 -0.3238 -0.1401 + -0.0618 0.0395 0.2033 0.2363 0.5644 0.7666 0.8258 1.0102 + 1.0162 1.1164 1.1833 1.4841 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4066 -9.9065 -9.5773 -8.9214 -8.6286 -8.5630 -8.2843 -7.6972 + -7.4390 -6.9986 -6.8343 -6.6521 -6.4804 -6.3434 -6.1979 -5.9801 + -5.5827 -5.4243 -5.3472 -5.3146 -5.1669 -4.9405 -4.8576 -4.3612 + -4.2815 -4.0209 -3.8782 -3.7859 -3.6591 -3.5784 -3.4695 -3.3406 + -3.3312 -3.0806 -2.8433 -2.7281 -2.7125 -2.5503 -2.5092 -2.4212 + -2.1956 -2.0301 -1.7549 -1.5954 -1.3511 -1.2416 -1.0739 -0.8891 + -0.8184 -0.5193 -0.4682 -0.3910 -0.2636 -0.2047 -0.1781 -0.1692 + -0.0427 0.1406 0.2584 0.6142 0.6807 0.8429 0.9141 1.0221 + 1.0684 1.1971 1.2753 1.3512 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4066 -9.6869 -9.3778 -9.3372 -9.0298 -8.3945 -8.1569 -8.0025 + -7.7820 -6.7538 -6.7478 -6.1970 -6.0427 -5.9760 -5.8995 -5.7927 + -5.7427 -5.5557 -5.4837 -5.0946 -5.0530 -4.9094 -4.7773 -4.6813 + -4.6350 -4.5560 -4.3263 -3.9363 -3.7050 -3.6368 -3.4841 -3.4332 + -3.1323 -3.0964 -3.0347 -2.6971 -2.6571 -2.6347 -2.5111 -2.2751 + -2.1167 -1.9325 -1.6465 -1.6236 -1.3812 -1.3238 -1.1510 -0.9865 + -0.9571 -0.7866 -0.7369 -0.7247 -0.4096 -0.3158 0.0311 0.1661 + 0.4278 0.4359 0.6000 0.8611 0.8990 0.9107 0.9182 1.0524 + 1.0696 1.1370 1.2471 1.4924 + + the Fermi energy is 0.1307 ev + +! total energy = -1463.18892767 Ry + total all-electron energy = -17633.175957 Ry + estimated scf accuracy < 5.0E-10 Ry + smearing contrib. (-TS) = 0.00261050 Ry + internal energy E=F+TS = -1463.19153817 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1675.96426580 Ry + hartree contribution = 866.84975624 Ry + xc contribution = -98.57424672 Ry + ewald contribution = 702.40206548 Ry + one-center paw contrib. = -1257.90484737 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.153E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104107 0.00104107 -0.00382232 + atom 2 type 1 force = 0.00027748 0.00000000 -0.00464861 + atom 3 type 1 force = -0.00104107 -0.00104107 -0.00382232 + atom 4 type 1 force = 0.00104107 0.00104107 -0.00382232 + atom 5 type 1 force = -0.00027748 0.00000000 -0.00464861 + atom 6 type 1 force = 0.00104107 -0.00104107 -0.00382232 + atom 7 type 1 force = 0.00000000 -0.00027748 -0.00464861 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00612122 + atom 9 type 1 force = 0.00000000 0.00027748 -0.00464861 + atom 10 type 1 force = 0.00000000 0.00226615 0.00727988 + atom 11 type 1 force = 0.00000000 -0.00226615 0.00727988 + atom 12 type 1 force = 0.00000000 0.00000000 0.00702903 + atom 13 type 1 force = -0.00255714 -0.00255714 0.00262846 + atom 14 type 1 force = -0.00255714 0.00255714 0.00262846 + atom 15 type 1 force = 0.00226615 0.00000000 0.00727988 + atom 16 type 1 force = 0.00255714 -0.00255714 0.00262846 + atom 17 type 1 force = 0.00255714 0.00255714 0.00262846 + atom 18 type 1 force = -0.00226615 0.00000000 0.00727988 + atom 19 type 1 force = 0.00027198 -0.00027198 -0.00033986 + atom 20 type 1 force = 0.00000051 0.00000000 -0.00038167 + atom 21 type 1 force = 0.00027198 0.00027198 -0.00033986 + atom 22 type 1 force = -0.00027198 -0.00027198 -0.00033986 + atom 23 type 1 force = -0.00000051 -0.00000000 -0.00038167 + atom 24 type 1 force = -0.00027198 0.00027198 -0.00033986 + atom 25 type 1 force = -0.00000000 -0.00000051 -0.00038167 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00007414 + atom 27 type 1 force = 0.00000000 0.00000051 -0.00038167 + atom 28 type 1 force = -0.00000000 0.00006450 -0.00028540 + atom 29 type 1 force = 0.00000000 -0.00006450 -0.00028540 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00047049 + atom 31 type 1 force = -0.00006565 -0.00006565 -0.00050036 + atom 32 type 1 force = -0.00006565 0.00006565 -0.00050036 + atom 33 type 1 force = 0.00006450 0.00000000 -0.00028540 + atom 34 type 1 force = 0.00006565 -0.00006565 -0.00050036 + atom 35 type 1 force = 0.00006565 0.00006565 -0.00050036 + atom 36 type 1 force = -0.00006450 -0.00000000 -0.00028540 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00008367 + + Total force = 0.001802 Total SCF correction = 0.000028 + Energy error = 1.4E-04 Ry + Gradient error = 5.0E-04 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1463.1887917851 Ry + energy new = -1463.1889276678 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0236876609 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000994593 -0.0000994593 1.4254817586 +Al -0.0068893666 0.9999999969 1.4529023311 +Al 0.0000994593 2.0000994532 1.4254781629 +Al 0.9999005376 -0.0000994593 1.4254781629 +Al 1.0068893636 0.9999999969 1.4529013724 +Al 0.9999005376 2.0000994532 1.4254772042 +Al 1.9999999938 0.0068893666 1.4529023311 +Al 1.9999999938 0.9999999969 1.3851891229 +Al 1.9999999938 1.9931106272 1.4529013724 +Al 0.4999999984 0.4983177433 2.1662201593 +Al 0.4999999984 1.5016822506 2.1662189713 +Al 0.4999999984 2.4999999922 2.1512226071 +Al 1.5145993730 0.5145993761 2.1644756918 +Al 1.5145993730 1.4854006178 2.1644779493 +Al 1.4983177402 2.4999999922 2.1662189713 +Al 2.4854006147 0.5145993761 2.1644768798 +Al 2.4854006147 1.4854006178 2.1644756918 +Al 2.5016822475 2.4999999922 2.1662201593 +O 1.9999999985 0.9999999993 2.4126302520 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.229E-04 0.000E+00 + + total cpu time spent up to now is 1613.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.5 + + negative rho (up, down): 5.629E-04 0.000E+00 + + total cpu time spent up to now is 1635.2 secs + + total energy = -1463.18897611 Ry + estimated scf accuracy < 0.00011459 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-07, avg # of iterations = 5.3 + + negative rho (up, down): 5.872E-04 0.000E+00 + + total cpu time spent up to now is 1654.6 secs + + total energy = -1463.18900842 Ry + estimated scf accuracy < 0.00016087 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.842E-04 0.000E+00 + + total cpu time spent up to now is 1669.1 secs + + total energy = -1463.18897084 Ry + estimated scf accuracy < 0.00017640 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.013E-04 0.000E+00 + + total cpu time spent up to now is 1685.0 secs + + total energy = -1463.18898942 Ry + estimated scf accuracy < 0.00003921 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.44E-08, avg # of iterations = 1.2 + + negative rho (up, down): 2.879E-04 0.000E+00 + + total cpu time spent up to now is 1699.6 secs + + total energy = -1463.18899063 Ry + estimated scf accuracy < 0.00003664 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.21E-08, avg # of iterations = 1.2 + + negative rho (up, down): 2.550E-04 0.000E+00 + + total cpu time spent up to now is 1713.8 secs + + total energy = -1463.18898848 Ry + estimated scf accuracy < 0.00003018 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-08, avg # of iterations = 1.2 + + negative rho (up, down): 2.849E-04 0.000E+00 + + total cpu time spent up to now is 1728.0 secs + + total energy = -1463.18898921 Ry + estimated scf accuracy < 0.00001188 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 4.3 + + negative rho (up, down): 3.463E-04 0.000E+00 + + total cpu time spent up to now is 1744.3 secs + + total energy = -1463.18898847 Ry + estimated scf accuracy < 0.00000777 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.82E-09, avg # of iterations = 4.7 + + negative rho (up, down): 3.798E-04 0.000E+00 + + total cpu time spent up to now is 1761.9 secs + + total energy = -1463.18899024 Ry + estimated scf accuracy < 0.00000043 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-10, avg # of iterations = 8.2 + + negative rho (up, down): 4.372E-04 0.000E+00 + + total cpu time spent up to now is 1782.1 secs + + total energy = -1463.18899057 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-10, avg # of iterations = 3.7 + + negative rho (up, down): 4.810E-04 0.000E+00 + + total cpu time spent up to now is 1798.9 secs + + total energy = -1463.18899076 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.42E-11, avg # of iterations = 3.0 + + negative rho (up, down): 4.941E-04 0.000E+00 + + total cpu time spent up to now is 1814.4 secs + + total energy = -1463.18899077 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.68E-11, avg # of iterations = 2.8 + + negative rho (up, down): 5.068E-04 0.000E+00 + + total cpu time spent up to now is 1830.2 secs + + total energy = -1463.18899078 Ry + estimated scf accuracy < 4.8E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.19E-12, avg # of iterations = 11.5 + + negative rho (up, down): 5.087E-04 0.000E+00 + + total cpu time spent up to now is 1851.9 secs + + total energy = -1463.18899177 Ry + estimated scf accuracy < 3.3E-09 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.85E-12, avg # of iterations = 2.7 + + negative rho (up, down): 5.124E-04 0.000E+00 + + total cpu time spent up to now is 1867.2 secs + + total energy = -1463.18899179 Ry + estimated scf accuracy < 1.4E-09 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.26E-12, avg # of iterations = 5.3 + + negative rho (up, down): 5.138E-04 0.000E+00 + + total cpu time spent up to now is 1885.2 secs + + total energy = -1463.18899179 Ry + estimated scf accuracy < 1.2E-09 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.156E-04 0.000E+00 + + total cpu time spent up to now is 1898.6 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -19.4023 -10.3627 -9.0137 -8.7439 -8.6939 -8.1126 -8.0331 -7.5650 + -7.5215 -7.1489 -6.9761 -6.9400 -6.8566 -6.5270 -6.4041 -6.3056 + -6.1327 -5.7716 -5.5798 -5.2729 -5.2201 -5.1116 -4.8485 -4.5695 + -4.4164 -4.4033 -4.0757 -3.6756 -3.4658 -3.1979 -3.1280 -2.8563 + -2.7751 -2.4538 -2.3716 -2.2576 -1.9676 -1.9134 -1.8842 -1.8262 + -1.7678 -1.7275 -1.7015 -1.5920 -1.5264 -1.4711 -0.9373 -0.8481 + -0.7171 -0.5589 -0.5042 -0.3591 -0.3475 -0.2893 -0.2700 -0.1357 + -0.0958 -0.0797 0.1198 0.2827 0.3206 0.5074 0.5382 0.5677 + 0.6066 0.7080 0.7322 1.1532 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -19.4023 -10.2523 -9.2647 -8.9084 -8.6104 -8.0070 -7.9645 -7.6594 + -7.4404 -7.3311 -7.0276 -6.9403 -6.7712 -6.6336 -6.4048 -6.0602 + -5.8829 -5.6636 -5.5989 -5.4217 -5.0198 -4.9798 -4.6005 -4.3849 + -4.2549 -4.1707 -3.9800 -3.8524 -3.7438 -3.4779 -3.1599 -3.0786 + -2.9934 -2.8413 -2.6477 -2.3770 -2.2353 -2.1759 -2.0641 -1.8093 + -1.7667 -1.6935 -1.6604 -1.5116 -1.4419 -1.2702 -1.0930 -1.0169 + -0.9501 -0.8580 -0.7977 -0.7319 -0.5609 -0.4818 -0.2936 -0.0751 + 0.1154 0.2419 0.3204 0.4072 0.5275 0.6913 0.7546 0.8669 + 0.9186 1.1668 1.2008 1.2866 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -19.4023 -10.0317 -9.7018 -8.7074 -8.4191 -8.3628 -8.0737 -7.7634 + -7.4756 -7.2299 -7.0687 -6.7281 -6.5787 -6.5004 -6.3530 -6.2128 + -5.9775 -5.7593 -5.4007 -5.0575 -4.8791 -4.8007 -4.6088 -4.2506 + -4.2092 -4.0479 -3.9745 -3.8398 -3.7231 -3.5769 -3.3786 -3.2982 + -3.1494 -2.9504 -2.8430 -2.5760 -2.5154 -2.4343 -2.1113 -2.0309 + -1.8890 -1.7251 -1.5977 -1.5186 -1.4994 -1.4696 -1.3128 -1.2805 + -1.1808 -1.0141 -0.9644 -0.6881 -0.3695 -0.3275 -0.1546 0.0204 + 0.1508 0.2520 0.3913 0.5943 0.6660 0.7287 0.8514 0.9230 + 1.0220 1.1464 1.4774 1.7015 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -19.4023 -10.1419 -9.1770 -9.1318 -8.8055 -8.1800 -7.9558 -7.8303 + -7.3412 -7.1749 -7.0314 -6.7404 -6.6684 -6.4314 -6.1722 -6.1048 + -5.8437 -5.7566 -5.5017 -5.4356 -5.0134 -4.6534 -4.6291 -4.3524 + -4.2251 -4.2186 -3.9536 -3.8692 -3.7029 -3.4004 -3.2837 -3.2671 + -2.9920 -2.9300 -2.9112 -2.8906 -2.7920 -2.4947 -2.2919 -2.0272 + -2.0050 -1.9344 -1.6105 -1.5495 -1.0946 -1.0625 -0.8062 -0.7980 + -0.7572 -0.6595 -0.6148 -0.5587 -0.4570 -0.4487 -0.3260 -0.1525 + -0.0637 0.0332 0.2063 0.2407 0.5625 0.7621 0.8221 1.0066 + 1.0176 1.1125 1.1856 1.3703 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -19.4023 -9.9216 -9.5923 -8.9364 -8.6382 -8.5731 -8.2889 -7.7011 + -7.4423 -7.0118 -6.8391 -6.6598 -6.4867 -6.3518 -6.2056 -5.9847 + -5.5874 -5.4293 -5.3598 -5.3263 -5.1748 -4.9443 -4.8619 -4.3714 + -4.2897 -4.0343 -3.8825 -3.7961 -3.6558 -3.5862 -3.4793 -3.3461 + -3.3297 -3.0850 -2.8469 -2.7315 -2.7127 -2.5534 -2.5214 -2.4207 + -2.1968 -2.0348 -1.7588 -1.5984 -1.3469 -1.2464 -1.0701 -0.8888 + -0.8201 -0.5178 -0.4677 -0.3902 -0.2749 -0.2072 -0.1876 -0.1682 + -0.0553 0.1403 0.2588 0.5991 0.6791 0.8427 0.9080 1.0188 + 1.0626 1.1964 1.2727 1.3535 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -19.4022 -9.7019 -9.3928 -9.3524 -9.0448 -8.3990 -8.1603 -8.0081 + -7.7863 -6.7550 -6.7479 -6.2046 -6.0565 -5.9852 -5.9044 -5.8044 + -5.7566 -5.5634 -5.4883 -5.1069 -5.0673 -4.9203 -4.7864 -4.6920 + -4.6432 -4.5604 -4.3308 -3.9399 -3.7101 -3.6404 -3.4883 -3.4285 + -3.1302 -3.0918 -3.0335 -2.7059 -2.6614 -2.6362 -2.5171 -2.2827 + -2.1291 -1.9356 -1.6514 -1.6282 -1.3848 -1.3283 -1.1491 -0.9893 + -0.9569 -0.7820 -0.7498 -0.7248 -0.4057 -0.3306 0.0377 0.1706 + 0.4333 0.4359 0.5980 0.8574 0.8842 0.9128 0.9190 1.0372 + 1.0657 1.1402 1.2397 1.4917 + + the Fermi energy is 0.1279 ev + +! total energy = -1463.18899179 Ry + total all-electron energy = -17633.176021 Ry + estimated scf accuracy < 9.5E-10 Ry + smearing contrib. (-TS) = 0.00298287 Ry + internal energy E=F+TS = -1463.19197466 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1679.57143937 Ry + hartree contribution = 868.64738182 Ry + xc contribution = -98.59871235 Ry + ewald contribution = 704.23921501 Ry + one-center paw contrib. = -1257.90841977 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 5.156E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00104158 0.00104158 -0.00384958 + atom 2 type 1 force = 0.00028065 -0.00000000 -0.00471676 + atom 3 type 1 force = -0.00104158 -0.00104158 -0.00384958 + atom 4 type 1 force = 0.00104158 0.00104158 -0.00384958 + atom 5 type 1 force = -0.00028065 0.00000000 -0.00471676 + atom 6 type 1 force = 0.00104158 -0.00104158 -0.00384958 + atom 7 type 1 force = 0.00000000 -0.00028065 -0.00471676 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00614167 + atom 9 type 1 force = 0.00000000 0.00028065 -0.00471676 + atom 10 type 1 force = 0.00000000 0.00227007 0.00663463 + atom 11 type 1 force = 0.00000000 -0.00227007 0.00663463 + atom 12 type 1 force = 0.00000000 0.00000000 0.00639508 + atom 13 type 1 force = -0.00260429 -0.00260429 0.00198369 + atom 14 type 1 force = -0.00260429 0.00260429 0.00198369 + atom 15 type 1 force = 0.00227007 0.00000000 0.00663463 + atom 16 type 1 force = 0.00260429 -0.00260429 0.00198369 + atom 17 type 1 force = 0.00260429 0.00260429 0.00198369 + atom 18 type 1 force = -0.00227007 0.00000000 0.00663463 + atom 19 type 1 force = 0.00019359 -0.00019359 -0.00007667 + atom 20 type 1 force = 0.00000157 0.00000000 -0.00002066 + atom 21 type 1 force = 0.00019359 0.00019359 -0.00007667 + atom 22 type 1 force = -0.00019359 -0.00019359 -0.00007667 + atom 23 type 1 force = -0.00000157 -0.00000000 -0.00002066 + atom 24 type 1 force = -0.00019359 0.00019359 -0.00007667 + atom 25 type 1 force = -0.00000000 -0.00000157 -0.00002066 + atom 26 type 1 force = 0.00000000 0.00000000 0.00004824 + atom 27 type 1 force = 0.00000000 0.00000157 -0.00002066 + atom 28 type 1 force = 0.00000000 0.00010699 0.00019535 + atom 29 type 1 force = 0.00000000 -0.00010699 0.00019535 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00028560 + atom 31 type 1 force = -0.00004613 -0.00004613 -0.00008882 + atom 32 type 1 force = -0.00004613 0.00004613 -0.00008882 + atom 33 type 1 force = 0.00010699 0.00000000 0.00019535 + atom 34 type 1 force = 0.00004613 -0.00004613 -0.00008882 + atom 35 type 1 force = 0.00004613 0.00004613 -0.00008882 + atom 36 type 1 force = -0.00010699 0.00000000 0.00019535 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00026077 + + Total force = 0.000851 Total SCF correction = 0.000038 + Energy error = 6.4E-05 Ry + Gradient error = 2.9E-04 Ry/Bohr + + bfgs converged in 10 scf cycles and 9 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.1889917936 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000994593 -0.0000994593 1.4254817586 +Al -0.0068893666 0.9999999969 1.4529023311 +Al 0.0000994593 2.0000994532 1.4254781629 +Al 0.9999005376 -0.0000994593 1.4254781629 +Al 1.0068893636 0.9999999969 1.4529013724 +Al 0.9999005376 2.0000994532 1.4254772042 +Al 1.9999999938 0.0068893666 1.4529023311 +Al 1.9999999938 0.9999999969 1.3851891229 +Al 1.9999999938 1.9931106272 1.4529013724 +Al 0.4999999984 0.4983177433 2.1662201593 +Al 0.4999999984 1.5016822506 2.1662189713 +Al 0.4999999984 2.4999999922 2.1512226071 +Al 1.5145993730 0.5145993761 2.1644756918 +Al 1.5145993730 1.4854006178 2.1644779493 +Al 1.4983177402 2.4999999922 2.1662189713 +Al 2.4854006147 0.5145993761 2.1644768798 +Al 2.4854006147 1.4854006178 2.1644756918 +Al 2.5016822475 2.4999999922 2.1662201593 +O 1.9999999985 0.9999999993 2.4126302520 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 8.64s CPU 9.64s WALL ( 1 calls) + electrons : 1696.10s CPU 1789.08s WALL ( 10 calls) + update_pot : 16.85s CPU 18.30s WALL ( 9 calls) + forces : 65.05s CPU 70.44s WALL ( 10 calls) + + Called by init_run: + wfcinit : 5.24s CPU 5.57s WALL ( 1 calls) + potinit : 1.69s CPU 2.02s WALL ( 1 calls) + hinit0 : 0.57s CPU 0.66s WALL ( 1 calls) + + Called by electrons: + c_bands : 985.41s CPU 1012.50s WALL ( 115 calls) + sum_band : 265.85s CPU 291.89s WALL ( 115 calls) + v_of_rho : 116.37s CPU 128.02s WALL ( 117 calls) + newd : 68.48s CPU 87.28s WALL ( 117 calls) + PAW_pot : 66.50s CPU 66.57s WALL ( 126 calls) + mix_rho : 203.83s CPU 214.18s WALL ( 115 calls) + + Called by c_bands: + init_us_2 : 43.12s CPU 44.26s WALL ( 240 calls) + cegterg : 891.55s CPU 914.81s WALL ( 115 calls) + + Called by *egterg: + cdiaghg : 3.04s CPU 3.06s WALL ( 593 calls) + h_psi : 683.80s CPU 702.92s WALL ( 611 calls) + s_psi : 106.35s CPU 106.56s WALL ( 611 calls) + g_psi : 1.78s CPU 1.80s WALL ( 495 calls) + + Called by h_psi: + h_psi:calbec : 98.11s CPU 98.91s WALL ( 611 calls) + vloc_psi : 477.19s CPU 492.79s WALL ( 611 calls) + add_vuspsi : 105.95s CPU 106.14s WALL ( 611 calls) + + General routines + calbec : 140.55s CPU 141.81s WALL ( 775 calls) + fft : 73.97s CPU 82.44s WALL ( 1628 calls) + ffts : 92.42s CPU 99.48s WALL ( 12163 calls) + fftw : 388.81s CPU 404.23s WALL ( 54698 calls) + interpolate : 8.62s CPU 9.10s WALL ( 117 calls) + + Parallel routines + + PWSCF : 30m 2.72s CPU 31m46.90s WALL + + + This run was terminated on: 22:55:33 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_881110 b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_881110 new file mode 100644 index 0000000..133919f --- /dev/null +++ b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_881110 @@ -0,0 +1,603 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 22:59:49 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 15 processors + + MPI processes distributed on 1 nodes + 22473 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 5 + R & G space division: proc/nbgrp/npool/nimage = 3 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 2221 1113 295 364047 128783 17941 + Max 2222 1114 295 364052 128786 17941 + Sum 6665 3341 885 1092149 386353 53823 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000995 -0.0000995 1.4254818 ) + 20 Al tau( 20) = ( -0.0068894 1.0000000 1.4529023 ) + 21 Al tau( 21) = ( 0.0000995 2.0000995 1.4254782 ) + 22 Al tau( 22) = ( 0.9999005 -0.0000995 1.4254782 ) + 23 Al tau( 23) = ( 1.0068894 1.0000000 1.4529014 ) + 24 Al tau( 24) = ( 0.9999005 2.0000995 1.4254772 ) + 25 Al tau( 25) = ( 2.0000000 0.0068894 1.4529023 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.3851891 ) + 27 Al tau( 27) = ( 2.0000000 1.9931106 1.4529014 ) + 28 Al tau( 28) = ( 0.5000000 0.4983177 2.1662202 ) + 29 Al tau( 29) = ( 0.5000000 1.5016823 2.1662190 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1512226 ) + 31 Al tau( 31) = ( 1.5145994 0.5145994 2.1644757 ) + 32 Al tau( 32) = ( 1.5145994 1.4854006 2.1644779 ) + 33 Al tau( 33) = ( 1.4983177 2.5000000 2.1662190 ) + 34 Al tau( 34) = ( 2.4854006 0.5145994 2.1644769 ) + 35 Al tau( 35) = ( 2.4854006 1.4854006 2.1644757 ) + 36 Al tau( 36) = ( 2.5016822 2.5000000 2.1662202 ) + 37 O tau( 37) = ( 2.0000000 1.0000000 2.4126303 ) + + number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0208333 0.0208333 0.0000000), wk = 0.1250000 + k( 2) = ( 0.0208333 0.0625000 0.0000000), wk = 0.2500000 + k( 3) = ( 0.0208333 0.1041667 0.0000000), wk = 0.2500000 + k( 4) = ( 0.0208333 0.1458333 0.0000000), wk = 0.2500000 + k( 5) = ( 0.0625000 0.0625000 0.0000000), wk = 0.1250000 + k( 6) = ( 0.0625000 0.1041667 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0625000 0.1458333 0.0000000), wk = 0.2500000 + k( 8) = ( 0.1041667 0.1041667 0.0000000), wk = 0.1250000 + k( 9) = ( 0.1041667 0.1458333 0.0000000), wk = 0.2500000 + k( 10) = ( 0.1458333 0.1458333 0.0000000), wk = 0.1250000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 755.24 MB + + Estimated total dynamical RAM > 10.02 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.156E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 11.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 21.5 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.95E-07, avg # of iterations = 15.7 + + negative rho (up, down): 5.560E-04 0.000E+00 + + total cpu time spent up to now is 90.6 secs + + total energy = -1463.18896733 Ry + estimated scf accuracy < 0.00007867 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.90E-08, avg # of iterations = 4.7 + + negative rho (up, down): 6.351E-04 0.000E+00 + + total cpu time spent up to now is 107.3 secs + + total energy = -1463.18896699 Ry + estimated scf accuracy < 0.00002729 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.39E-08, avg # of iterations = 5.9 + + negative rho (up, down): 6.364E-04 0.000E+00 + + total cpu time spent up to now is 125.9 secs + + total energy = -1463.18897264 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.52E-10, avg # of iterations = 11.0 + + negative rho (up, down): 6.086E-04 0.000E+00 + + total cpu time spent up to now is 152.0 secs + + total energy = -1463.18897324 Ry + estimated scf accuracy < 0.00000074 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.52E-10, avg # of iterations = 4.0 + + negative rho (up, down): 6.074E-04 0.000E+00 + + total cpu time spent up to now is 170.0 secs + + total energy = -1463.18897349 Ry + estimated scf accuracy < 0.00000183 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.52E-10, avg # of iterations = 1.1 + + negative rho (up, down): 5.933E-04 0.000E+00 + + total cpu time spent up to now is 186.4 secs + + total energy = -1463.18897346 Ry + estimated scf accuracy < 0.00000078 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.52E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.444E-04 0.000E+00 + + total cpu time spent up to now is 200.7 secs + + total energy = -1463.18897341 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-10, avg # of iterations = 4.2 + + negative rho (up, down): 5.349E-04 0.000E+00 + + total cpu time spent up to now is 219.4 secs + + total energy = -1463.18897352 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.49E-10, avg # of iterations = 1.1 + + negative rho (up, down): 5.195E-04 0.000E+00 + + total cpu time spent up to now is 233.7 secs + + total energy = -1463.18897349 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.49E-10, avg # of iterations = 1.4 + + negative rho (up, down): 5.157E-04 0.000E+00 + + total cpu time spent up to now is 246.8 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 48321 PWs) bands (ev): + + -19.4009 -10.3800 -9.0287 -8.6809 -8.6300 -8.2059 -8.1293 -7.5176 + -7.4869 -7.0820 -7.0251 -6.9412 -6.8316 -6.5614 -6.4206 -6.3285 + -6.1433 -5.8954 -5.5100 -5.2609 -5.1792 -5.1029 -4.8846 -4.6880 + -4.4671 -4.4527 -4.0900 -3.6952 -3.3514 -3.0719 -3.0429 -2.8490 + -2.7594 -2.4496 -2.4089 -2.2528 -2.0815 -2.0214 -1.9370 -1.8133 + -1.7015 -1.6839 -1.5677 -1.5371 -1.4760 -1.4399 -1.0270 -0.8486 + -0.7148 -0.6786 -0.3682 -0.3147 -0.3015 -0.2506 -0.2295 -0.0875 + -0.0822 -0.0093 0.1641 0.2116 0.2143 0.4164 0.4549 0.4642 + 0.5549 0.6136 0.6644 1.2054 + + k = 0.0208 0.0625 0.0000 ( 48300 PWs) bands (ev): + + -19.4009 -10.3179 -9.0863 -8.9669 -8.5932 -8.1143 -7.8489 -7.6123 + -7.4930 -7.3494 -7.0005 -6.9423 -6.8040 -6.7109 -6.3567 -6.1403 + -5.8601 -5.8173 -5.5217 -5.4287 -5.3000 -5.0178 -4.6672 -4.4278 + -4.2873 -4.1090 -4.0382 -3.9421 -3.6886 -3.4994 -3.1511 -2.9468 + -2.8049 -2.4870 -2.4364 -2.3228 -2.1897 -2.0326 -1.9641 -1.9483 + -1.8453 -1.7444 -1.6485 -1.5946 -1.2697 -1.1736 -1.0239 -1.0117 + -0.9469 -0.7870 -0.7462 -0.6461 -0.5662 -0.4584 -0.2145 -0.0474 + 0.0295 0.1327 0.2431 0.2886 0.4228 0.5718 0.6825 0.8883 + 0.9227 0.9618 1.0344 1.1646 + + k = 0.0208 0.1042 0.0000 ( 48272 PWs) bands (ev): + + -19.4009 -10.1937 -9.4521 -8.8535 -8.4742 -8.1620 -7.9941 -7.7533 + -7.4073 -7.1989 -7.1042 -6.9082 -6.7708 -6.5566 -6.4728 -6.1106 + -5.9084 -5.7086 -5.4427 -5.2341 -4.9451 -4.8060 -4.7437 -4.5591 + -4.2301 -4.0592 -3.9209 -3.7640 -3.6721 -3.5146 -3.3500 -3.1499 + -3.0537 -2.9444 -2.7792 -2.6099 -2.2290 -2.1622 -1.8942 -1.8259 + -1.8069 -1.7345 -1.6217 -1.5633 -1.4937 -1.3941 -1.2302 -1.2265 + -1.1859 -0.9922 -0.8414 -0.7362 -0.6076 -0.4154 -0.0440 0.0425 + 0.0833 0.2183 0.4607 0.5035 0.5624 0.6458 0.7466 0.9547 + 1.0355 1.1395 1.2854 1.3889 + + k = 0.0208 0.1458 0.0000 ( 48316 PWs) bands (ev): + + -19.4009 -10.0077 -9.7602 -8.6863 -8.4412 -8.2885 -8.0509 -7.8160 + -7.5842 -7.2062 -7.0538 -6.7106 -6.5949 -6.4584 -6.3059 -6.2915 + -5.9956 -5.8011 -5.5206 -4.9884 -4.8144 -4.6660 -4.5633 -4.3007 + -4.2306 -4.0748 -4.0251 -3.8753 -3.7130 -3.6141 -3.4634 -3.2913 + -3.1796 -2.8776 -2.7023 -2.5325 -2.4962 -2.4003 -2.1782 -2.0195 + -1.9817 -1.7165 -1.6947 -1.5737 -1.4990 -1.4397 -1.3616 -1.2558 + -1.1842 -1.0665 -0.9153 -0.6705 -0.4533 -0.3795 -0.2547 -0.0020 + 0.1189 0.2386 0.4174 0.6208 0.6651 0.7453 0.9514 1.0632 + 1.1087 1.1571 1.6008 1.6123 + + k = 0.0625 0.0625 0.0000 ( 48243 PWs) bands (ev): + + -19.4009 -10.2558 -9.0478 -8.9977 -8.9078 -7.8449 -7.8367 -7.7165 + -7.5910 -7.5125 -6.9512 -6.8065 -6.7422 -6.3777 -6.2913 -6.2564 + -6.0333 -5.8494 -5.4542 -5.3987 -5.0828 -4.8377 -4.7261 -4.4446 + -4.0964 -4.0402 -3.9912 -3.8452 -3.8387 -3.6444 -3.2478 -2.8863 + -2.7687 -2.7534 -2.7488 -2.6631 -2.6616 -2.4109 -2.1870 -1.8255 + -1.6863 -1.5541 -1.4953 -1.4729 -1.3321 -1.2185 -1.0808 -1.0302 + -0.8696 -0.6396 -0.5719 -0.5254 -0.5032 -0.4138 -0.4132 -0.2502 + -0.0794 0.0111 0.2851 0.4168 0.5902 0.6145 0.7380 0.7775 + 0.8897 0.9078 1.0115 1.2141 + + k = 0.0625 0.1042 0.0000 ( 48290 PWs) bands (ev): + + -19.4009 -10.1316 -9.3909 -8.8991 -8.7948 -8.1711 -8.1073 -7.6782 + -7.4589 -7.1364 -6.9458 -6.8212 -6.6432 -6.5057 -6.4334 -5.8878 + -5.8604 -5.6729 -5.4609 -5.4106 -5.0926 -4.7404 -4.6777 -4.3626 + -4.2467 -4.0513 -3.8781 -3.7640 -3.7072 -3.5012 -3.3504 -3.3150 + -3.1721 -3.0331 -2.9200 -2.6478 -2.6257 -2.4446 -2.2495 -2.1531 + -2.0393 -1.8938 -1.5763 -1.5170 -1.2517 -1.1842 -0.9999 -0.9186 + -0.8305 -0.8060 -0.6214 -0.4495 -0.4204 -0.2985 -0.2378 -0.1730 + -0.0814 0.0635 0.2598 0.3844 0.4895 0.7566 0.8299 0.9212 + 1.0218 1.1313 1.2478 1.4172 + + k = 0.0625 0.1458 0.0000 ( 48296 PWs) bands (ev): + + -19.4009 -9.9458 -9.6985 -8.7179 -8.6321 -8.4649 -8.3788 -7.5526 + -7.3705 -7.1883 -7.0337 -6.7415 -6.5355 -6.3840 -6.2319 -6.0478 + -5.7672 -5.5710 -5.4753 -5.1594 -4.9992 -4.9409 -4.7944 -4.3290 + -4.2779 -3.9539 -3.7457 -3.6947 -3.6311 -3.5662 -3.5040 -3.4051 + -3.2944 -3.1752 -2.9458 -2.7889 -2.6766 -2.4595 -2.3035 -2.1806 + -2.1184 -2.0791 -1.7965 -1.5366 -1.4318 -1.3010 -1.1439 -1.0389 + -0.8107 -0.7719 -0.6474 -0.5209 -0.2610 -0.2358 -0.1729 -0.0130 + 0.1112 0.2454 0.3836 0.4114 0.5943 0.6645 0.8513 0.9764 + 1.0963 1.1319 1.2542 1.4626 + + k = 0.1042 0.1042 0.0000 ( 48279 PWs) bands (ev): + + -19.4009 -10.0077 -9.2882 -9.2454 -8.6857 -8.5247 -8.0590 -7.9201 + -7.3932 -6.9142 -6.8743 -6.6388 -6.6187 -6.3306 -6.0366 -6.0004 + -5.7922 -5.6636 -5.3869 -5.3336 -4.9690 -4.8309 -4.6510 -4.5542 + -4.4723 -4.0879 -3.8434 -3.7850 -3.7335 -3.6487 -3.3855 -3.2648 + -3.1948 -3.0476 -2.9899 -2.9403 -2.6396 -2.5752 -2.4177 -2.4018 + -2.1371 -2.0382 -1.9019 -1.4265 -1.2250 -1.1293 -0.8601 -0.7372 + -0.7318 -0.6590 -0.6474 -0.4869 -0.4375 -0.3556 -0.1682 0.0113 + 0.1024 0.2007 0.2535 0.2974 0.4258 0.6485 1.0010 1.0975 + 1.2147 1.2548 1.3981 1.5066 + + k = 0.1042 0.1458 0.0000 ( 48240 PWs) bands (ev): + + -19.4009 -9.8220 -9.5754 -9.0821 -8.8390 -8.5072 -8.2756 -7.8165 + -7.6139 -6.8230 -6.7852 -6.5053 -6.3375 -6.2110 -6.0665 -5.9608 + -5.5571 -5.4240 -5.4126 -5.2705 -5.1524 -4.9233 -4.8102 -4.5914 + -4.4081 -4.2923 -4.1652 -3.9252 -3.7170 -3.5514 -3.3413 -3.2523 + -3.1316 -3.0487 -3.0112 -2.8707 -2.7650 -2.6902 -2.4823 -2.4118 + -2.3541 -1.8457 -1.8232 -1.5647 -1.2814 -1.2311 -1.1029 -1.0425 + -0.9192 -0.6913 -0.5315 -0.4241 -0.3368 -0.2222 -0.0409 0.1201 + 0.1268 0.2253 0.3499 0.4910 0.7078 0.8030 0.9884 1.0244 + 1.1957 1.3409 1.4218 1.4777 + + k = 0.1458 0.1458 0.0000 ( 48241 PWs) bands (ev): + + -19.4009 -9.6370 -9.4098 -9.3696 -9.1432 -8.3412 -8.1751 -8.0236 + -7.8671 -6.7486 -6.7443 -6.1190 -5.9370 -5.9349 -5.8755 -5.7653 + -5.7072 -5.5554 -5.5386 -5.1749 -5.1550 -5.0186 -4.9086 -4.6837 + -4.6052 -4.4780 -4.2948 -3.9570 -3.7917 -3.7357 -3.6431 -3.3629 + -3.1723 -3.0991 -3.0820 -2.7453 -2.5302 -2.5208 -2.4148 -2.2567 + -2.1421 -1.8855 -1.7344 -1.7213 -1.5126 -1.2102 -1.1518 -1.0089 + -0.9707 -0.8026 -0.7760 -0.7370 -0.5259 -0.4756 0.1688 0.2766 + 0.4712 0.4838 0.6193 0.7872 0.8698 0.8786 1.0052 1.0187 + 1.0608 1.1958 1.3567 1.4718 + + the Fermi energy is 0.1307 ev + +! total energy = -1463.18897347 Ry + total all-electron energy = -17633.176003 Ry + estimated scf accuracy < 0.00000003 Ry + smearing contrib. (-TS) = 0.00103067 Ry + internal energy E=F+TS = -1463.19000414 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1679.54645048 Ry + hartree contribution = 868.62409954 Ry + xc contribution = -98.59836330 Ry + ewald contribution = 704.23921501 Ry + one-center paw contrib. = -1257.90850491 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.157E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00106080 0.00106080 -0.00426425 + atom 2 type 1 force = 0.00022862 -0.00000000 -0.00514710 + atom 3 type 1 force = -0.00106080 -0.00106080 -0.00426425 + atom 4 type 1 force = 0.00106080 0.00106080 -0.00426425 + atom 5 type 1 force = -0.00022862 0.00000000 -0.00514710 + atom 6 type 1 force = 0.00106080 -0.00106080 -0.00426425 + atom 7 type 1 force = -0.00000000 -0.00022862 -0.00514710 + atom 8 type 1 force = 0.00000000 0.00000000 -0.00646279 + atom 9 type 1 force = -0.00000000 0.00022862 -0.00514710 + atom 10 type 1 force = 0.00000000 0.00218370 0.00668577 + atom 11 type 1 force = 0.00000000 -0.00218370 0.00668577 + atom 12 type 1 force = 0.00000000 0.00000000 0.00640775 + atom 13 type 1 force = -0.00252194 -0.00252194 0.00202268 + atom 14 type 1 force = -0.00252194 0.00252194 0.00202268 + atom 15 type 1 force = 0.00218370 0.00000000 0.00668577 + atom 16 type 1 force = 0.00252194 -0.00252194 0.00202268 + atom 17 type 1 force = 0.00252194 0.00252194 0.00202268 + atom 18 type 1 force = -0.00218370 0.00000000 0.00668577 + atom 19 type 1 force = 0.00012130 -0.00012130 -0.00011026 + atom 20 type 1 force = 0.00001173 0.00000000 0.00003676 + atom 21 type 1 force = 0.00012130 0.00012130 -0.00011026 + atom 22 type 1 force = -0.00012130 -0.00012130 -0.00011026 + atom 23 type 1 force = -0.00001173 0.00000000 0.00003676 + atom 24 type 1 force = -0.00012130 0.00012130 -0.00011026 + atom 25 type 1 force = 0.00000000 -0.00001173 0.00003676 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00006469 + atom 27 type 1 force = 0.00000000 0.00001173 0.00003676 + atom 28 type 1 force = 0.00000000 0.00015905 0.00055859 + atom 29 type 1 force = 0.00000000 -0.00015905 0.00055859 + atom 30 type 1 force = 0.00000000 0.00000000 0.00022265 + atom 31 type 1 force = -0.00001369 -0.00001369 0.00029432 + atom 32 type 1 force = -0.00001369 0.00001369 0.00029432 + atom 33 type 1 force = 0.00015905 0.00000000 0.00055859 + atom 34 type 1 force = 0.00001369 -0.00001369 0.00029432 + atom 35 type 1 force = 0.00001369 0.00001369 0.00029432 + atom 36 type 1 force = -0.00015905 0.00000000 0.00055859 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00040898 + + Total force = 0.001446 Total SCF correction = 0.000210 + SCF correction compared to forces is large: reduce conv_thr to get better values + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 5.6E-04 Ry/Bohr + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.1889734660 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000994593 -0.0000994593 1.4254817586 +Al -0.0068893666 0.9999999969 1.4529023311 +Al 0.0000994593 2.0000994532 1.4254781629 +Al 0.9999005376 -0.0000994593 1.4254781629 +Al 1.0068893636 0.9999999969 1.4529013724 +Al 0.9999005376 2.0000994532 1.4254772042 +Al 1.9999999938 0.0068893666 1.4529023311 +Al 1.9999999938 0.9999999969 1.3851891229 +Al 1.9999999938 1.9931106272 1.4529013724 +Al 0.4999999984 0.4983177433 2.1662201593 +Al 0.4999999984 1.5016822506 2.1662189713 +Al 0.4999999984 2.4999999922 2.1512226071 +Al 1.5145993730 0.5145993761 2.1644756918 +Al 1.5145993730 1.4854006178 2.1644779493 +Al 1.4983177402 2.4999999922 2.1662189713 +Al 2.4854006147 0.5145993761 2.1644768798 +Al 2.4854006147 1.4854006178 2.1644756918 +Al 2.5016822475 2.4999999922 2.1662201593 +O 1.9999999985 0.9999999993 2.4126302520 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 9.84s CPU 10.82s WALL ( 1 calls) + electrons : 225.96s CPU 235.93s WALL ( 1 calls) + forces : 5.70s CPU 6.07s WALL ( 1 calls) + + Called by init_run: + wfcinit : 7.29s CPU 7.84s WALL ( 1 calls) + potinit : 1.24s CPU 1.39s WALL ( 1 calls) + hinit0 : 0.40s CPU 0.48s WALL ( 1 calls) + + Called by electrons: + c_bands : 166.41s CPU 171.09s WALL ( 11 calls) + sum_band : 30.17s CPU 32.43s WALL ( 11 calls) + v_of_rho : 7.80s CPU 8.68s WALL ( 11 calls) + newd : 4.90s CPU 6.31s WALL ( 11 calls) + PAW_pot : 4.55s CPU 4.56s WALL ( 11 calls) + mix_rho : 12.56s CPU 13.34s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 6.41s CPU 6.63s WALL ( 48 calls) + cegterg : 148.14s CPU 152.27s WALL ( 23 calls) + + Called by *egterg: + cdiaghg : 0.96s CPU 0.97s WALL ( 179 calls) + h_psi : 116.94s CPU 120.63s WALL ( 184 calls) + s_psi : 18.27s CPU 18.36s WALL ( 184 calls) + g_psi : 0.31s CPU 0.32s WALL ( 159 calls) + + Called by h_psi: + h_psi:calbec : 16.80s CPU 17.06s WALL ( 184 calls) + vloc_psi : 81.49s CPU 84.48s WALL ( 184 calls) + add_vuspsi : 18.17s CPU 18.26s WALL ( 184 calls) + + General routines + calbec : 21.87s CPU 22.15s WALL ( 214 calls) + fft : 5.07s CPU 5.77s WALL ( 153 calls) + ffts : 5.52s CPU 6.03s WALL ( 1129 calls) + fftw : 60.54s CPU 62.86s WALL ( 13142 calls) + interpolate : 0.60s CPU 0.64s WALL ( 11 calls) + + Parallel routines + + PWSCF : 4m 1.92s CPU 4m14.52s WALL + + + This run was terminated on: 23: 4: 4 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_gamma b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_gamma new file mode 100644 index 0000000..1cc1765 --- /dev/null +++ b/5_Al_surface/3_hollow_site/Ref/al001_3x3_O-hollow.out_gamma @@ -0,0 +1,8063 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 13:18:11 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 1 processors + + MPI processes distributed on 1 nodes + 22799 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + gamma-point specific algorithms are used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 6665 3341 845 1092149 386353 48331 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found ( 6 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4307627 ) + 20 Al tau( 20) = ( 0.0000000 1.0000000 1.4307591 ) + 21 Al tau( 21) = ( 0.0000000 2.0000000 1.4307591 ) + 22 Al tau( 22) = ( 1.0000000 0.0000000 1.4307591 ) + 23 Al tau( 23) = ( 1.0000000 1.0000000 1.4307582 ) + 24 Al tau( 24) = ( 1.0000000 2.0000000 1.4307582 ) + 25 Al tau( 25) = ( 2.0000000 0.0000000 1.4307591 ) + 26 Al tau( 26) = ( 2.0000000 1.0000000 1.4307582 ) + 27 Al tau( 27) = ( 2.0000000 2.0000000 1.4307582 ) + 28 Al tau( 28) = ( 0.5000000 0.5000000 2.1566262 ) + 29 Al tau( 29) = ( 0.5000000 1.5000000 2.1566250 ) + 30 Al tau( 30) = ( 0.5000000 2.5000000 2.1566262 ) + 31 Al tau( 31) = ( 1.5000000 0.5000000 2.1566250 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.1566273 ) + 33 Al tau( 33) = ( 1.5000000 2.5000000 2.1566250 ) + 34 Al tau( 34) = ( 2.5000000 0.5000000 2.1566262 ) + 35 Al tau( 35) = ( 2.5000000 1.5000000 2.1566250 ) + 36 Al tau( 36) = ( 2.5000000 2.5000000 2.1566262 ) + 37 O tau( 37) = ( 2.0000000 1.0000000 2.4100000 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + Dense grid: 546075 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 193177 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 3.03 GB + + Initial potential from superposition of free atoms + + starting charge 113.9176, renormalised to 114.0000 + + negative rho (up, down): 5.120E-04 0.000E+00 + Starting wfcs are 148 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 14.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + negative rho (up, down): 5.027E-08 0.000E+00 + + total cpu time spent up to now is 36.6 secs + + total energy = -1462.47979371 Ry + estimated scf accuracy < 4.20067327 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.68E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 56.3 secs + + total energy = -1462.33800825 Ry + estimated scf accuracy < 1.93858013 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-03, avg # of iterations = 4.0 + + total cpu time spent up to now is 75.7 secs + + total energy = -1462.54241877 Ry + estimated scf accuracy < 0.15106724 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.33E-04, avg # of iterations = 6.0 + + total cpu time spent up to now is 97.7 secs + + total energy = -1462.57230580 Ry + estimated scf accuracy < 0.13511710 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 117.5 secs + + total energy = -1462.59409382 Ry + estimated scf accuracy < 0.16372799 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 136.2 secs + + total energy = -1462.58994719 Ry + estimated scf accuracy < 0.16078182 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-04, avg # of iterations = 1.0 + + total cpu time spent up to now is 154.8 secs + + total energy = -1462.56217811 Ry + estimated scf accuracy < 0.09766952 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.57E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 176.2 secs + + total energy = -1462.58128125 Ry + estimated scf accuracy < 0.07390194 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.48E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.854E-02 0.000E+00 + + total cpu time spent up to now is 196.3 secs + + total energy = -1462.56872469 Ry + estimated scf accuracy < 0.03446667 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.02E-05, avg # of iterations = 5.0 + + negative rho (up, down): 2.554E-02 0.000E+00 + + total cpu time spent up to now is 218.7 secs + + total energy = -1462.58392055 Ry + estimated scf accuracy < 0.05676348 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.02E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.668E-02 0.000E+00 + + total cpu time spent up to now is 238.9 secs + + total energy = -1462.57588494 Ry + estimated scf accuracy < 0.04135988 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.02E-05, avg # of iterations = 2.0 + + negative rho (up, down): 9.708E-03 0.000E+00 + + total cpu time spent up to now is 259.4 secs + + total energy = -1462.57948615 Ry + estimated scf accuracy < 0.00064341 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.64E-07, avg # of iterations = 18.0 + + negative rho (up, down): 6.071E-03 0.000E+00 + + total cpu time spent up to now is 287.5 secs + + total energy = -1462.57992665 Ry + estimated scf accuracy < 0.00173280 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.64E-07, avg # of iterations = 4.0 + + negative rho (up, down): 1.060E-03 0.000E+00 + + total cpu time spent up to now is 309.6 secs + + total energy = -1462.58020318 Ry + estimated scf accuracy < 0.00034185 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.037E-04 0.000E+00 + + total cpu time spent up to now is 330.2 secs + + total energy = -1462.58024374 Ry + estimated scf accuracy < 0.00001525 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.34E-08, avg # of iterations = 20.0 + + negative rho (up, down): 4.534E-04 0.000E+00 + + total cpu time spent up to now is 356.4 secs + + total energy = -1462.58025203 Ry + estimated scf accuracy < 0.00000465 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.08E-09, avg # of iterations = 8.0 + + negative rho (up, down): 4.399E-04 0.000E+00 + + total cpu time spent up to now is 377.9 secs + + total energy = -1462.58025675 Ry + estimated scf accuracy < 0.00000364 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.19E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.009E-04 0.000E+00 + + total cpu time spent up to now is 398.5 secs + + total energy = -1462.58025759 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.21E-10, avg # of iterations = 20.0 + + negative rho (up, down): 4.988E-04 0.000E+00 + + total cpu time spent up to now is 427.5 secs + + total energy = -1462.58025757 Ry + estimated scf accuracy < 0.00000339 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-10, avg # of iterations = 10.0 + + negative rho (up, down): 5.058E-04 0.000E+00 + + total cpu time spent up to now is 451.1 secs + + total energy = -1462.58025780 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.121E-04 0.000E+00 + + total cpu time spent up to now is 468.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.1417 -10.2772 -8.9742 -8.3265 -8.3265 -8.2895 -8.2875 -7.2856 + -7.2856 -7.0290 -7.0288 -6.8579 -6.4819 -6.4819 -6.3464 -6.3079 + -5.9792 -5.9792 -5.2248 -5.0863 -5.0379 -5.0379 -4.9910 -4.9847 + -4.4202 -4.4202 -4.0538 -3.6578 -3.0724 -2.8593 -2.8593 -2.6919 + -2.4822 -2.4572 -2.4572 -2.2722 -2.2082 -1.9912 -1.9912 -1.8940 + -1.6789 -1.2969 -1.2005 -1.2005 -1.1714 -1.1555 -1.0342 -1.0342 + -0.9767 -0.3644 -0.2443 -0.2443 -0.1494 -0.0325 -0.0196 -0.0196 + -0.0063 0.0217 0.2153 0.2153 0.2559 0.3231 0.3698 0.3951 + 0.3951 0.6947 0.9838 0.9838 + + the Fermi energy is 0.1158 ev + +! total energy = -1462.58025783 Ry + total all-electron energy = -17632.567287 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.11233144 Ry + internal energy E=F+TS = -1462.46792638 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1683.80150507 Ry + hartree contribution = 871.44881255 Ry + xc contribution = -98.58695521 Ry + ewald contribution = 706.34454528 Ry + one-center paw contrib. = -1257.87282392 Ry + + convergence has been achieved in 21 iterations + + negative rho (up, down): 5.121E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00463774 0.00463774 0.01681966 + atom 2 type 1 force = 0.00187258 0.00000000 0.01576945 + atom 3 type 1 force = -0.00463774 -0.00463774 0.01681966 + atom 4 type 1 force = 0.00463774 0.00463774 0.01681966 + atom 5 type 1 force = -0.00187258 0.00000000 0.01576945 + atom 6 type 1 force = 0.00463774 -0.00463774 0.01681966 + atom 7 type 1 force = 0.00000000 -0.00187258 0.01576945 + atom 8 type 1 force = 0.00000000 0.00000000 0.01136688 + atom 9 type 1 force = 0.00000000 0.00187258 0.01576945 + atom 10 type 1 force = 0.00000000 0.00036484 -0.00433862 + atom 11 type 1 force = 0.00000000 -0.00036484 -0.00433862 + atom 12 type 1 force = 0.00000000 0.00000000 -0.00977409 + atom 13 type 1 force = -0.00372257 -0.00372257 -0.00609878 + atom 14 type 1 force = -0.00372257 0.00372257 -0.00609878 + atom 15 type 1 force = 0.00036484 0.00000000 -0.00433862 + atom 16 type 1 force = 0.00372257 -0.00372257 -0.00609878 + atom 17 type 1 force = 0.00372257 0.00372257 -0.00609878 + atom 18 type 1 force = -0.00036484 0.00000000 -0.00433862 + atom 19 type 1 force = 0.00126187 -0.00126187 0.00139824 + atom 20 type 1 force = -0.00393195 -0.00000000 0.01241412 + atom 21 type 1 force = 0.00126187 0.00126187 0.00139824 + atom 22 type 1 force = -0.00126187 -0.00126187 0.00139824 + atom 23 type 1 force = 0.00393195 0.00000000 0.01241412 + atom 24 type 1 force = -0.00126187 0.00126187 0.00139824 + atom 25 type 1 force = -0.00000000 0.00393195 0.01241412 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00226662 + atom 27 type 1 force = -0.00000000 -0.00393195 0.01241412 + atom 28 type 1 force = 0.00000000 0.00419828 -0.01010743 + atom 29 type 1 force = -0.00000000 -0.00419828 -0.01010743 + atom 30 type 1 force = 0.00000000 0.00000000 -0.02294047 + atom 31 type 1 force = 0.00942159 0.00942159 -0.00998870 + atom 32 type 1 force = 0.00942159 -0.00942159 -0.00998870 + atom 33 type 1 force = 0.00419828 -0.00000000 -0.01010743 + atom 34 type 1 force = -0.00942159 0.00942159 -0.00998870 + atom 35 type 1 force = -0.00942159 -0.00942159 -0.00998870 + atom 36 type 1 force = -0.00419828 0.00000000 -0.01010743 + atom 37 type 2 force = 0.00000000 0.00000000 -0.03985753 + + Total force = 0.066387 Total SCF correction = 0.000106 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 4.0E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1462.5802578263 Ry + + new trust radius = 0.0398575320 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0002339224 -0.0002339224 1.4310219064 +Al -0.0007288931 0.9999999976 1.4330604008 +Al 0.0002339224 2.0002339177 1.4310183107 +Al 0.9997660752 -0.0002339224 1.4310183107 +Al 1.0007288907 0.9999999976 1.4330594421 +Al 0.9997660752 2.0002339177 1.4310173520 +Al 1.9999999953 0.0007288931 1.4330604008 +Al 1.9999999953 0.9999999976 1.4303379717 +Al 1.9999999953 1.9992711022 1.4330594421 +Al 0.4999999988 0.5007782643 2.1547525514 +Al 0.4999999988 1.4992217310 2.1547513634 +Al 0.4999999988 2.4999999941 2.1523735993 +Al 1.5017465419 0.5017465442 2.1547733731 +Al 1.5017465419 1.4982534511 2.1547756306 +Al 1.5007782620 2.4999999941 2.1547513634 +Al 2.4982534487 0.5017465442 2.1547745611 +Al 2.4982534487 1.4982534511 2.1547733731 +Al 2.4992217286 2.4999999941 2.1547525514 +O 2.0000000000 1.0000000000 2.4026113299 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.079E-04 0.000E+00 + + total cpu time spent up to now is 492.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 4.879E-04 0.000E+00 + + total cpu time spent up to now is 516.4 secs + + total energy = -1462.58449486 Ry + estimated scf accuracy < 0.00045419 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.065E-04 0.000E+00 + + total cpu time spent up to now is 536.7 secs + + total energy = -1462.58445406 Ry + estimated scf accuracy < 0.00019460 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.71E-07, avg # of iterations = 7.0 + + negative rho (up, down): 3.792E-04 0.000E+00 + + total cpu time spent up to now is 558.0 secs + + total energy = -1462.58448466 Ry + estimated scf accuracy < 0.00002100 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-08, avg # of iterations = 8.0 + + negative rho (up, down): 3.564E-04 0.000E+00 + + total cpu time spent up to now is 580.8 secs + + total energy = -1462.58448744 Ry + estimated scf accuracy < 0.00001022 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.96E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.574E-04 0.000E+00 + + total cpu time spent up to now is 601.8 secs + + total energy = -1462.58448749 Ry + estimated scf accuracy < 0.00000255 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.24E-09, avg # of iterations = 7.0 + + negative rho (up, down): 3.868E-04 0.000E+00 + + total cpu time spent up to now is 624.7 secs + + total energy = -1462.58448831 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.61E-10, avg # of iterations = 13.0 + + negative rho (up, down): 4.192E-04 0.000E+00 + + total cpu time spent up to now is 648.3 secs + + total energy = -1462.58448848 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.89E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.105E-04 0.000E+00 + + total cpu time spent up to now is 666.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.2529 -10.2751 -8.9765 -8.3293 -8.3292 -8.2948 -8.2812 -7.3152 + -7.3152 -7.0337 -7.0335 -6.8555 -6.5023 -6.5023 -6.3489 -6.3032 + -6.0071 -6.0071 -5.2510 -5.0822 -5.0328 -5.0328 -4.9830 -4.9808 + -4.4368 -4.4368 -4.0447 -3.6859 -3.0586 -2.8558 -2.8558 -2.7000 + -2.4839 -2.4538 -2.4538 -2.2648 -2.2003 -1.9868 -1.9868 -1.8927 + -1.6708 -1.3079 -1.2031 -1.2031 -1.1677 -1.1495 -1.0346 -1.0346 + -0.9782 -0.3536 -0.2391 -0.2391 -0.1409 -0.0424 -0.0174 -0.0173 + -0.0053 0.0290 0.2198 0.2198 0.2561 0.3265 0.3760 0.3991 + 0.3991 0.6955 0.9920 0.9920 + + the Fermi energy is 0.1197 ev + +! total energy = -1462.58448855 Ry + total all-electron energy = -17632.571518 Ry + estimated scf accuracy < 0.00000009 Ry + smearing contrib. (-TS) = -0.11351019 Ry + internal energy E=F+TS = -1462.47097836 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1686.60706567 Ry + hartree contribution = 872.85336873 Ry + xc contribution = -98.61049918 Ry + ewald contribution = 707.76777628 Ry + one-center paw contrib. = -1257.87455851 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 5.105E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00456581 0.00456581 0.01692813 + atom 2 type 1 force = 0.00204537 0.00000000 0.01610393 + atom 3 type 1 force = -0.00456581 -0.00456581 0.01692813 + atom 4 type 1 force = 0.00456581 0.00456581 0.01692813 + atom 5 type 1 force = -0.00204537 0.00000000 0.01610393 + atom 6 type 1 force = 0.00456581 -0.00456581 0.01692813 + atom 7 type 1 force = -0.00000000 -0.00204537 0.01610393 + atom 8 type 1 force = 0.00000000 0.00000000 0.01160748 + atom 9 type 1 force = 0.00000000 0.00204537 0.01610393 + atom 10 type 1 force = -0.00000000 0.00061492 -0.00426601 + atom 11 type 1 force = 0.00000000 -0.00061492 -0.00426601 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01005304 + atom 13 type 1 force = -0.00385764 -0.00385764 -0.00625072 + atom 14 type 1 force = -0.00385764 0.00385764 -0.00625072 + atom 15 type 1 force = 0.00061492 0.00000000 -0.00426601 + atom 16 type 1 force = 0.00385764 -0.00385764 -0.00625072 + atom 17 type 1 force = 0.00385764 0.00385764 -0.00625072 + atom 18 type 1 force = -0.00061492 0.00000000 -0.00426601 + atom 19 type 1 force = 0.00097270 -0.00097270 0.00132715 + atom 20 type 1 force = -0.00353479 0.00000000 0.01153164 + atom 21 type 1 force = 0.00097270 0.00097270 0.00132715 + atom 22 type 1 force = -0.00097270 -0.00097270 0.00132715 + atom 23 type 1 force = 0.00353479 0.00000000 0.01153164 + atom 24 type 1 force = -0.00097270 0.00097270 0.00132715 + atom 25 type 1 force = 0.00000000 0.00353479 0.01153164 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00296417 + atom 27 type 1 force = 0.00000000 -0.00353479 0.01153164 + atom 28 type 1 force = -0.00000000 0.00395262 -0.00981061 + atom 29 type 1 force = 0.00000000 -0.00395262 -0.00981061 + atom 30 type 1 force = 0.00000000 0.00000000 -0.02239546 + atom 31 type 1 force = 0.00753675 0.00753675 -0.01065239 + atom 32 type 1 force = 0.00753675 -0.00753675 -0.01065239 + atom 33 type 1 force = 0.00395262 0.00000000 -0.00981061 + atom 34 type 1 force = -0.00753675 0.00753675 -0.01065239 + atom 35 type 1 force = -0.00753675 -0.00753675 -0.01065239 + atom 36 type 1 force = -0.00395262 -0.00000000 -0.00981061 + atom 37 type 2 force = 0.00000000 0.00000000 -0.03583922 + + Total force = 0.061214 Total SCF correction = 0.000389 + Energy error = 4.2E-03 Ry + Gradient error = 3.6E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1462.5802578263 Ry + energy new = -1462.5844885485 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.870 + new trust radius = 0.0438432851 bohr + new conv_thr = 0.0000000358 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0004566873 -0.0004566873 1.4313219343 +Al -0.0015305141 0.9999999976 1.4356705573 +Al 0.0004566873 2.0004566827 1.4313183386 +Al 0.9995433103 -0.0004566873 1.4313183386 +Al 1.0015305117 0.9999999976 1.4356695986 +Al 0.9995433103 2.0004566827 1.4313173799 +Al 1.9999999953 0.0015305141 1.4356705573 +Al 1.9999999953 0.9999999976 1.4296782134 +Al 1.9999999953 1.9984694812 1.4356695986 +Al 0.4999999988 0.5016722439 2.1525374324 +Al 0.4999999988 1.4983277514 2.1525362444 +Al 0.4999999988 2.4999999941 2.1473185738 +Al 1.5034682799 0.5034682822 2.1523801095 +Al 1.5034682799 1.4965317131 2.1523823670 +Al 1.5016722416 2.4999999941 2.1525362444 +Al 2.4965317107 0.5034682822 2.1523812975 +Al 2.4965317107 1.4965317131 2.1523801095 +Al 2.4983277490 2.4999999941 2.1525374324 +O 2.0000000000 1.0000000000 2.3944837928 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.060E-04 0.000E+00 + + total cpu time spent up to now is 690.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 4.614E-04 0.000E+00 + + total cpu time spent up to now is 715.3 secs + + total energy = -1462.58887113 Ry + estimated scf accuracy < 0.00061848 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.43E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.670E-04 0.000E+00 + + total cpu time spent up to now is 735.6 secs + + total energy = -1462.58881427 Ry + estimated scf accuracy < 0.00022727 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.99E-07, avg # of iterations = 6.0 + + negative rho (up, down): 3.630E-04 0.000E+00 + + total cpu time spent up to now is 757.5 secs + + total energy = -1462.58885549 Ry + estimated scf accuracy < 0.00002619 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.30E-08, avg # of iterations = 7.0 + + negative rho (up, down): 3.532E-04 0.000E+00 + + total cpu time spent up to now is 779.7 secs + + total energy = -1462.58885791 Ry + estimated scf accuracy < 0.00000811 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.11E-09, avg # of iterations = 4.0 + + negative rho (up, down): 3.624E-04 0.000E+00 + + total cpu time spent up to now is 801.1 secs + + total energy = -1462.58885897 Ry + estimated scf accuracy < 0.00000101 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.83E-10, avg # of iterations = 9.0 + + negative rho (up, down): 3.908E-04 0.000E+00 + + total cpu time spent up to now is 824.4 secs + + total energy = -1462.58885939 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.64E-10, avg # of iterations = 6.0 + + negative rho (up, down): 4.286E-04 0.000E+00 + + total cpu time spent up to now is 846.0 secs + + total energy = -1462.58885951 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.79E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.331E-04 0.000E+00 + + total cpu time spent up to now is 866.6 secs + + total energy = -1462.58885954 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.21E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.678E-04 0.000E+00 + + total cpu time spent up to now is 887.5 secs + + total energy = -1462.58885955 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.61E-11, avg # of iterations = 8.0 + + negative rho (up, down): 5.105E-04 0.000E+00 + + total cpu time spent up to now is 906.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.3667 -10.2723 -8.9788 -8.3328 -8.3328 -8.3002 -8.2740 -7.3485 + -7.3485 -7.0391 -7.0386 -6.8506 -6.5238 -6.5238 -6.3516 -6.2980 + -6.0307 -6.0307 -5.2782 -5.0781 -5.0271 -5.0271 -4.9799 -4.9686 + -4.4515 -4.4515 -4.0336 -3.7133 -3.0429 -2.8511 -2.8511 -2.7079 + -2.4852 -2.4496 -2.4496 -2.2551 -2.1907 -1.9806 -1.9806 -1.8895 + -1.6601 -1.3192 -1.2060 -1.2060 -1.1632 -1.1429 -1.0342 -1.0342 + -0.9795 -0.3411 -0.2327 -0.2327 -0.1302 -0.0526 -0.0137 -0.0137 + -0.0048 0.0381 0.2252 0.2252 0.2568 0.3313 0.3842 0.4043 + 0.4043 0.6982 1.0021 1.0021 + + the Fermi energy is 0.1246 ev + +! total energy = -1462.58885956 Ry + total all-electron energy = -17632.575889 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.11478281 Ry + internal energy E=F+TS = -1462.47407675 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1689.84033866 Ry + hartree contribution = 874.46944028 Ry + xc contribution = -98.63790549 Ry + ewald contribution = 709.41151503 Ry + one-center paw contrib. = -1257.87678791 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.105E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00448646 0.00448646 0.01706855 + atom 2 type 1 force = 0.00222561 -0.00000000 0.01648882 + atom 3 type 1 force = -0.00448646 -0.00448646 0.01706855 + atom 4 type 1 force = 0.00448646 0.00448646 0.01706855 + atom 5 type 1 force = -0.00222561 0.00000000 0.01648882 + atom 6 type 1 force = 0.00448646 -0.00448646 0.01706855 + atom 7 type 1 force = -0.00000000 -0.00222561 0.01648882 + atom 8 type 1 force = 0.00000000 0.00000000 0.01189633 + atom 9 type 1 force = -0.00000000 0.00222561 0.01648882 + atom 10 type 1 force = 0.00000000 0.00087708 -0.00419604 + atom 11 type 1 force = 0.00000000 -0.00087708 -0.00419604 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01037637 + atom 13 type 1 force = -0.00400770 -0.00400770 -0.00641908 + atom 14 type 1 force = -0.00400770 0.00400770 -0.00641908 + atom 15 type 1 force = 0.00087708 0.00000000 -0.00419604 + atom 16 type 1 force = 0.00400770 -0.00400770 -0.00641908 + atom 17 type 1 force = 0.00400770 0.00400770 -0.00641908 + atom 18 type 1 force = -0.00087708 -0.00000000 -0.00419604 + atom 19 type 1 force = 0.00066427 -0.00066427 0.00121312 + atom 20 type 1 force = -0.00308909 0.00000000 0.01043786 + atom 21 type 1 force = 0.00066427 0.00066427 0.00121312 + atom 22 type 1 force = -0.00066427 -0.00066427 0.00121312 + atom 23 type 1 force = 0.00308909 -0.00000000 0.01043786 + atom 24 type 1 force = -0.00066427 0.00066427 0.00121312 + atom 25 type 1 force = -0.00000000 0.00308909 0.01043786 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00369044 + atom 27 type 1 force = 0.00000000 -0.00308909 0.01043786 + atom 28 type 1 force = -0.00000000 0.00361253 -0.00947043 + atom 29 type 1 force = 0.00000000 -0.00361253 -0.00947043 + atom 30 type 1 force = 0.00000000 0.00000000 -0.02170037 + atom 31 type 1 force = 0.00554619 0.00554619 -0.01125647 + atom 32 type 1 force = 0.00554619 -0.00554619 -0.01125647 + atom 33 type 1 force = 0.00361253 0.00000000 -0.00947043 + atom 34 type 1 force = -0.00554619 0.00554619 -0.01125647 + atom 35 type 1 force = -0.00554619 -0.00554619 -0.01125647 + atom 36 type 1 force = -0.00361253 -0.00000000 -0.00947043 + atom 37 type 2 force = 0.00000000 0.00000000 -0.03159447 + + Total force = 0.055946 Total SCF correction = 0.000121 + Energy error = 4.4E-03 Ry + Gradient error = 3.2E-02 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1462.5844885485 Ry + energy new = -1462.5888595616 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0657649277 bohr + new conv_thr = 0.0000000316 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0002991342 -0.0002991342 1.4318591551 +Al -0.0026234394 0.9999999976 1.4401133807 +Al 0.0002991342 2.0002991294 1.4318555594 +Al 0.9997008634 -0.0002991342 1.4318555594 +Al 1.0026234370 0.9999999976 1.4401124220 +Al 0.9997008634 2.0002991294 1.4318546007 +Al 1.9999999953 0.0026234394 1.4401133807 +Al 1.9999999953 0.9999999976 1.4260421863 +Al 1.9999999953 1.9973765558 1.4401124220 +Al 0.4999999988 0.5032769250 2.1472807915 +Al 0.4999999988 1.4967230703 2.1472796035 +Al 0.4999999988 2.4999999941 2.1351272682 +Al 1.5032378632 0.5032378655 2.1442787677 +Al 1.5032378632 1.4967621298 2.1442810252 +Al 1.5032769227 2.4999999941 2.1472796035 +Al 2.4967621274 0.5032378655 2.1442799557 +Al 2.4967621274 1.4967621298 2.1442787677 +Al 2.4967230679 2.4999999941 2.1472807915 +O 2.0000000000 1.0000000000 2.3826813411 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.100E-04 0.000E+00 + + total cpu time spent up to now is 930.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.0 + + negative rho (up, down): 4.215E-04 0.000E+00 + + total cpu time spent up to now is 958.1 secs + + total energy = -1462.59625603 Ry + estimated scf accuracy < 0.00547742 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.80E-06, avg # of iterations = 1.0 + + negative rho (up, down): 2.754E-04 0.000E+00 + + total cpu time spent up to now is 977.9 secs + + total energy = -1462.59601085 Ry + estimated scf accuracy < 0.00155884 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.37E-06, avg # of iterations = 6.0 + + negative rho (up, down): 2.577E-04 0.000E+00 + + total cpu time spent up to now is 999.7 secs + + total energy = -1462.59621059 Ry + estimated scf accuracy < 0.00020096 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.76E-07, avg # of iterations = 5.0 + + negative rho (up, down): 2.391E-04 0.000E+00 + + total cpu time spent up to now is 1020.9 secs + + total energy = -1462.59623290 Ry + estimated scf accuracy < 0.00002901 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.54E-08, avg # of iterations = 9.0 + + negative rho (up, down): 2.472E-04 0.000E+00 + + total cpu time spent up to now is 1044.6 secs + + total energy = -1462.59623559 Ry + estimated scf accuracy < 0.00008693 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.54E-08, avg # of iterations = 6.0 + + negative rho (up, down): 2.769E-04 0.000E+00 + + total cpu time spent up to now is 1065.9 secs + + total energy = -1462.59624061 Ry + estimated scf accuracy < 0.00000232 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.03E-09, avg # of iterations = 9.0 + + negative rho (up, down): 3.284E-04 0.000E+00 + + total cpu time spent up to now is 1089.8 secs + + total energy = -1462.59624160 Ry + estimated scf accuracy < 0.00000472 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.03E-09, avg # of iterations = 7.0 + + negative rho (up, down): 3.555E-04 0.000E+00 + + total cpu time spent up to now is 1111.3 secs + + total energy = -1462.59624215 Ry + estimated scf accuracy < 0.00000071 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.21E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.316E-04 0.000E+00 + + total cpu time spent up to now is 1131.5 secs + + total energy = -1462.59624246 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.71E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.698E-04 0.000E+00 + + total cpu time spent up to now is 1152.9 secs + + total energy = -1462.59624252 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.968E-04 0.000E+00 + + total cpu time spent up to now is 1174.9 secs + + total energy = -1462.59624255 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.011E-04 0.000E+00 + + total cpu time spent up to now is 1195.9 secs + + total energy = -1462.59624255 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.05E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.120E-04 0.000E+00 + + total cpu time spent up to now is 1213.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.3993 -10.2777 -8.9937 -8.3457 -8.3457 -8.3134 -8.2723 -7.3675 + -7.3675 -7.0579 -7.0481 -6.8414 -6.5390 -6.5390 -6.3584 -6.3067 + -6.0295 -6.0295 -5.2944 -5.0940 -5.0273 -5.0273 -4.9717 -4.9531 + -4.4565 -4.4565 -4.0142 -3.7153 -3.0274 -2.8470 -2.8470 -2.7244 + -2.4915 -2.4515 -2.4515 -2.2384 -2.1774 -1.9694 -1.9694 -1.8778 + -1.6377 -1.3372 -1.2243 -1.2243 -1.1644 -1.1475 -1.0367 -1.0367 + -0.9931 -0.3291 -0.2236 -0.2236 -0.1106 -0.0731 -0.0264 -0.0076 + -0.0076 0.0517 0.2214 0.2214 0.2491 0.3359 0.4023 0.4089 + 0.4089 0.7117 1.0161 1.0161 + + the Fermi energy is 0.1284 ev + +! total energy = -1462.59624253 Ry + total all-electron energy = -17632.583272 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.11729810 Ry + internal energy E=F+TS = -1462.47894443 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1696.51694123 Ry + hartree contribution = 877.83249108 Ry + xc contribution = -98.69081171 Ry + ewald contribution = 712.77943768 Ry + one-center paw contrib. = -1257.88312025 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.120E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00439268 0.00439268 0.01750958 + atom 2 type 1 force = 0.00250138 -0.00000000 0.01730502 + atom 3 type 1 force = -0.00439268 -0.00439268 0.01750958 + atom 4 type 1 force = 0.00439268 0.00439268 0.01750958 + atom 5 type 1 force = -0.00250138 0.00000000 0.01730502 + atom 6 type 1 force = 0.00439268 -0.00439268 0.01750958 + atom 7 type 1 force = -0.00000000 -0.00250138 0.01730502 + atom 8 type 1 force = 0.00000000 0.00000000 0.01259603 + atom 9 type 1 force = 0.00000000 0.00250138 0.01730502 + atom 10 type 1 force = -0.00000000 0.00118735 -0.00429960 + atom 11 type 1 force = 0.00000000 -0.00118735 -0.00429960 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01116002 + atom 13 type 1 force = -0.00438252 -0.00438252 -0.00681509 + atom 14 type 1 force = -0.00438252 0.00438252 -0.00681509 + atom 15 type 1 force = 0.00118735 0.00000000 -0.00429960 + atom 16 type 1 force = 0.00438252 -0.00438252 -0.00681509 + atom 17 type 1 force = 0.00438252 0.00438252 -0.00681509 + atom 18 type 1 force = -0.00118735 -0.00000000 -0.00429960 + atom 19 type 1 force = 0.00047058 -0.00047058 0.00075067 + atom 20 type 1 force = -0.00229668 -0.00000000 0.00812193 + atom 21 type 1 force = 0.00047058 0.00047058 0.00075067 + atom 22 type 1 force = -0.00047058 -0.00047058 0.00075067 + atom 23 type 1 force = 0.00229668 0.00000000 0.00812193 + atom 24 type 1 force = -0.00047058 0.00047058 0.00075067 + atom 25 type 1 force = 0.00000000 0.00229668 0.00812193 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00257997 + atom 27 type 1 force = 0.00000000 -0.00229668 0.00812193 + atom 28 type 1 force = 0.00000000 0.00254002 -0.00906179 + atom 29 type 1 force = 0.00000000 -0.00254002 -0.00906179 + atom 30 type 1 force = 0.00000000 0.00000000 -0.02012931 + atom 31 type 1 force = 0.00529854 0.00529854 -0.01084794 + atom 32 type 1 force = 0.00529854 -0.00529854 -0.01084794 + atom 33 type 1 force = 0.00254002 0.00000000 -0.00906179 + atom 34 type 1 force = -0.00529854 0.00529854 -0.01084794 + atom 35 type 1 force = -0.00529854 -0.00529854 -0.01084794 + atom 36 type 1 force = -0.00254002 -0.00000000 -0.00906179 + atom 37 type 2 force = 0.00000000 0.00000000 -0.02937782 + + Total force = 0.051122 Total SCF correction = 0.000171 + Energy error = 7.4E-03 Ry + Gradient error = 2.9E-02 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1462.5888595616 Ry + energy new = -1462.5962425314 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.905 + new trust radius = 0.0986473916 bohr + new conv_thr = 0.0000000294 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000059740 -0.0000059740 1.4325494417 +Al -0.0040767269 0.9999999976 1.4462757728 +Al 0.0000059740 2.0000059693 1.4325458460 +Al 0.9999940236 -0.0000059740 1.4325458460 +Al 1.0040767245 0.9999999976 1.4462748141 +Al 0.9999940236 2.0000059693 1.4325448873 +Al 1.9999999953 0.0040767269 1.4462757728 +Al 1.9999999953 0.9999999976 1.4208010117 +Al 1.9999999953 1.9959232684 1.4462748141 +Al 0.4999999988 0.5054309833 2.1393146768 +Al 0.4999999988 1.4945690119 2.1393134888 +Al 0.4999999988 2.4999999941 2.1168403098 +Al 1.5028542584 0.5028542607 2.1319606528 +Al 1.5028542584 1.4971457345 2.1319629103 +Al 1.5054309810 2.4999999941 2.1393134888 +Al 2.4971457321 0.5028542607 2.1319618408 +Al 2.4971457321 1.4971457345 2.1319606528 +Al 2.4945690095 2.4999999941 2.1393146768 +O 2.0000000000 1.0000000000 2.3651059324 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.961E-04 0.000E+00 + + total cpu time spent up to now is 1236.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.0 + + negative rho (up, down): 3.417E-04 0.000E+00 + + total cpu time spent up to now is 1266.2 secs + + total energy = -1462.60589867 Ry + estimated scf accuracy < 0.01110682 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.74E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.644E-04 0.000E+00 + + total cpu time spent up to now is 1286.3 secs + + total energy = -1462.60543579 Ry + estimated scf accuracy < 0.00290807 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.55E-06, avg # of iterations = 6.0 + + negative rho (up, down): 1.564E-04 0.000E+00 + + total cpu time spent up to now is 1307.8 secs + + total energy = -1462.60583543 Ry + estimated scf accuracy < 0.00041461 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.64E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.761E-04 0.000E+00 + + total cpu time spent up to now is 1329.3 secs + + total energy = -1462.60586131 Ry + estimated scf accuracy < 0.00019315 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-07, avg # of iterations = 7.0 + + negative rho (up, down): 1.571E-04 0.000E+00 + + total cpu time spent up to now is 1351.8 secs + + total energy = -1462.60586304 Ry + estimated scf accuracy < 0.00056163 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.675E-04 0.000E+00 + + total cpu time spent up to now is 1372.4 secs + + total energy = -1462.60587959 Ry + estimated scf accuracy < 0.00007221 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.33E-08, avg # of iterations = 7.0 + + negative rho (up, down): 2.288E-04 0.000E+00 + + total cpu time spent up to now is 1393.9 secs + + total energy = -1462.60588919 Ry + estimated scf accuracy < 0.00000331 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.91E-09, avg # of iterations = 12.0 + + negative rho (up, down): 2.495E-04 0.000E+00 + + total cpu time spent up to now is 1419.0 secs + + total energy = -1462.60589146 Ry + estimated scf accuracy < 0.00001262 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.91E-09, avg # of iterations = 1.0 + + negative rho (up, down): 3.527E-04 0.000E+00 + + total cpu time spent up to now is 1439.0 secs + + total energy = -1462.60589217 Ry + estimated scf accuracy < 0.00000815 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.91E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.266E-04 0.000E+00 + + total cpu time spent up to now is 1460.0 secs + + total energy = -1462.60589271 Ry + estimated scf accuracy < 0.00000044 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.84E-10, avg # of iterations = 11.0 + + negative rho (up, down): 4.236E-04 0.000E+00 + + total cpu time spent up to now is 1484.0 secs + + total energy = -1462.60589288 Ry + estimated scf accuracy < 0.00000226 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.84E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.353E-04 0.000E+00 + + total cpu time spent up to now is 1503.6 secs + + total energy = -1462.60589275 Ry + estimated scf accuracy < 0.00000132 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.84E-10, avg # of iterations = 9.0 + + negative rho (up, down): 4.977E-04 0.000E+00 + + total cpu time spent up to now is 1527.0 secs + + total energy = -1462.60589292 Ry + estimated scf accuracy < 0.00000172 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.84E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.099E-04 0.000E+00 + + total cpu time spent up to now is 1547.8 secs + + total energy = -1462.60589293 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.18E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.106E-04 0.000E+00 + + total cpu time spent up to now is 1567.9 secs + + total energy = -1462.60589293 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.082E-04 0.000E+00 + + total cpu time spent up to now is 1586.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.4452 -10.2872 -9.0146 -8.3674 -8.3674 -8.3334 -8.2729 -7.3934 + -7.3934 -7.0846 -7.0622 -6.8283 -6.5621 -6.5621 -6.3694 -6.3216 + -6.0267 -6.0267 -5.3178 -5.1168 -5.0282 -5.0282 -4.9584 -4.9301 + -4.4621 -4.4621 -3.9850 -3.7196 -3.0050 -2.8422 -2.8422 -2.7491 + -2.5028 -2.4540 -2.4540 -2.2141 -2.1570 -1.9530 -1.9530 -1.8595 + -1.6030 -1.3629 -1.2527 -1.2527 -1.1687 -1.1578 -1.0388 -1.0388 + -1.0137 -0.3118 -0.2116 -0.2116 -0.1017 -0.0805 -0.0572 0.0012 + 0.0012 0.0733 0.2162 0.2162 0.2376 0.3419 0.4170 0.4170 + 0.4326 0.7321 1.0362 1.0362 + + the Fermi energy is 0.1343 ev + +! total energy = -1462.60589295 Ry + total all-electron energy = -17632.592922 Ry + estimated scf accuracy < 3.7E-09 Ry + smearing contrib. (-TS) = -0.12042930 Ry + internal energy E=F+TS = -1462.48546365 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1706.64127028 Ry + hartree contribution = 882.93623571 Ry + xc contribution = -98.77388592 Ry + ewald contribution = 717.88764618 Ry + one-center paw contrib. = -1257.89418935 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 5.082E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00422962 0.00422962 0.01818754 + atom 2 type 1 force = 0.00286980 0.00000000 0.01854898 + atom 3 type 1 force = -0.00422962 -0.00422962 0.01818754 + atom 4 type 1 force = 0.00422962 0.00422962 0.01818754 + atom 5 type 1 force = -0.00286980 0.00000000 0.01854898 + atom 6 type 1 force = 0.00422962 -0.00422962 0.01818754 + atom 7 type 1 force = 0.00000000 -0.00286980 0.01854898 + atom 8 type 1 force = 0.00000000 0.00000000 0.01368180 + atom 9 type 1 force = -0.00000000 0.00286980 0.01854898 + atom 10 type 1 force = 0.00000000 0.00158059 -0.00454941 + atom 11 type 1 force = -0.00000000 -0.00158059 -0.00454941 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01231696 + atom 13 type 1 force = -0.00493934 -0.00493934 -0.00742338 + atom 14 type 1 force = -0.00493934 0.00493934 -0.00742338 + atom 15 type 1 force = 0.00158059 0.00000000 -0.00454941 + atom 16 type 1 force = 0.00493934 -0.00493934 -0.00742338 + atom 17 type 1 force = 0.00493934 0.00493934 -0.00742338 + atom 18 type 1 force = -0.00158059 0.00000000 -0.00454941 + atom 19 type 1 force = 0.00011676 -0.00011676 -0.00018108 + atom 20 type 1 force = -0.00109564 0.00000000 0.00422493 + atom 21 type 1 force = 0.00011676 0.00011676 -0.00018108 + atom 22 type 1 force = -0.00011676 -0.00011676 -0.00018108 + atom 23 type 1 force = 0.00109564 0.00000000 0.00422493 + atom 24 type 1 force = -0.00011676 0.00011676 -0.00018108 + atom 25 type 1 force = 0.00000000 0.00109564 0.00422493 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00100847 + atom 27 type 1 force = 0.00000000 -0.00109564 0.00422493 + atom 28 type 1 force = 0.00000000 0.00082465 -0.00832194 + atom 29 type 1 force = 0.00000000 -0.00082465 -0.00832194 + atom 30 type 1 force = 0.00000000 0.00000000 -0.01702180 + atom 31 type 1 force = 0.00501157 0.00501157 -0.00979641 + atom 32 type 1 force = 0.00501157 -0.00501157 -0.00979641 + atom 33 type 1 force = 0.00082465 0.00000000 -0.00832194 + atom 34 type 1 force = -0.00501157 0.00501157 -0.00979641 + atom 35 type 1 force = -0.00501157 -0.00501157 -0.00979641 + atom 36 type 1 force = -0.00082465 0.00000000 -0.00832194 + atom 37 type 2 force = 0.00000000 0.00000000 -0.02609148 + + Total force = 0.043732 Total SCF correction = 0.000080 + Energy error = 9.7E-03 Ry + Gradient error = 2.6E-02 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1462.5962425314 Ry + energy new = -1462.6058929455 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1479710874 bohr + new conv_thr = 0.0000000261 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al -0.0004954077 0.0004954077 1.4333862279 +Al -0.0060586356 0.9999999976 1.4548914554 +Al -0.0004954077 1.9995045876 1.4333826322 +Al 1.0004954053 0.0004954077 1.4333826322 +Al 1.0060586332 0.9999999976 1.4548904967 +Al 1.0004954053 1.9995045876 1.4333816735 +Al 1.9999999953 0.0060586356 1.4548914554 +Al 1.9999999953 0.9999999976 1.4132475673 +Al 1.9999999953 1.9939413597 1.4548904967 +Al 0.4999999988 0.5083439260 2.1272023436 +Al 0.4999999988 1.4916560692 2.1272011556 +Al 0.4999999988 2.4999999941 2.0894098721 +Al 1.5024567303 0.5024567326 2.1133557996 +Al 1.5024567303 1.4975432627 2.1133580571 +Al 1.5083439237 2.4999999941 2.1272011556 +Al 2.4975432603 0.5024567326 2.1133569876 +Al 2.4975432603 1.4975432627 2.1133557996 +Al 2.4916560668 2.4999999941 2.1272023436 +O 2.0000000000 1.0000000000 2.3383493615 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.796E-04 0.000E+00 + + total cpu time spent up to now is 1609.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 15.0 + + negative rho (up, down): 2.876E-04 0.000E+00 + + total cpu time spent up to now is 1642.0 secs + + total energy = -1462.61693243 Ry + estimated scf accuracy < 0.02601671 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.28E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.033E-04 0.000E+00 + + total cpu time spent up to now is 1662.1 secs + + total energy = -1462.61588884 Ry + estimated scf accuracy < 0.00687348 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.03E-06, avg # of iterations = 6.0 + + negative rho (up, down): 6.540E-05 0.000E+00 + + total cpu time spent up to now is 1683.5 secs + + total energy = -1462.61662238 Ry + estimated scf accuracy < 0.00033592 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.95E-07, avg # of iterations = 9.0 + + negative rho (up, down): 6.942E-05 0.000E+00 + + total cpu time spent up to now is 1707.9 secs + + total energy = -1462.61685230 Ry + estimated scf accuracy < 0.00077667 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.95E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.104E-04 0.000E+00 + + total cpu time spent up to now is 1727.8 secs + + total energy = -1462.61677760 Ry + estimated scf accuracy < 0.00055344 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.95E-07, avg # of iterations = 7.0 + + negative rho (up, down): 9.922E-05 0.000E+00 + + total cpu time spent up to now is 1749.8 secs + + total energy = -1462.61683709 Ry + estimated scf accuracy < 0.00049821 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.95E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.856E-05 0.000E+00 + + total cpu time spent up to now is 1769.8 secs + + total energy = -1462.61681786 Ry + estimated scf accuracy < 0.00025932 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.27E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.360E-04 0.000E+00 + + total cpu time spent up to now is 1790.1 secs + + total energy = -1462.61682751 Ry + estimated scf accuracy < 0.00002219 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.95E-08, avg # of iterations = 8.0 + + negative rho (up, down): 1.811E-04 0.000E+00 + + total cpu time spent up to now is 1812.8 secs + + total energy = -1462.61683477 Ry + estimated scf accuracy < 0.00004926 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.95E-08, avg # of iterations = 2.0 + + negative rho (up, down): 2.754E-04 0.000E+00 + + total cpu time spent up to now is 1832.7 secs + + total energy = -1462.61683648 Ry + estimated scf accuracy < 0.00001042 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.14E-09, avg # of iterations = 7.0 + + negative rho (up, down): 3.576E-04 0.000E+00 + + total cpu time spent up to now is 1854.9 secs + + total energy = -1462.61683957 Ry + estimated scf accuracy < 0.00001241 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.14E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.174E-04 0.000E+00 + + total cpu time spent up to now is 1874.9 secs + + total energy = -1462.61683879 Ry + estimated scf accuracy < 0.00001279 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.14E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.303E-04 0.000E+00 + + total cpu time spent up to now is 1895.1 secs + + total energy = -1462.61683917 Ry + estimated scf accuracy < 0.00000083 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.28E-10, avg # of iterations = 8.0 + + negative rho (up, down): 4.622E-04 0.000E+00 + + total cpu time spent up to now is 1917.9 secs + + total energy = -1462.61683933 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.71E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.054E-04 0.000E+00 + + total cpu time spent up to now is 1935.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.5242 -10.3034 -9.0425 -8.4046 -8.4046 -8.3643 -8.2789 -7.4311 + -7.4311 -7.1196 -7.0831 -6.8116 -6.5994 -6.5994 -6.3863 -6.3463 + -6.0231 -6.0231 -5.3528 -5.1465 -5.0293 -5.0293 -4.9375 -4.8947 + -4.4682 -4.4682 -3.9404 -3.7329 -2.9708 -2.8383 -2.8383 -2.7860 + -2.5234 -2.4551 -2.4551 -2.1775 -2.1254 -1.9292 -1.9292 -1.8301 + -1.5482 -1.3996 -1.2959 -1.2959 -1.1791 -1.1787 -1.0446 -1.0383 + -1.0383 -0.2865 -0.1968 -0.1968 -0.1396 -0.0981 -0.0334 0.0129 + 0.0129 0.1086 0.2126 0.2126 0.2220 0.3521 0.4323 0.4323 + 0.4839 0.7632 1.0658 1.0658 + + the Fermi energy is 0.1445 ev + +! total energy = -1462.61683938 Ry + total all-electron energy = -17632.603869 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.12363575 Ry + internal energy E=F+TS = -1462.49320364 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1722.10966500 Ry + hartree contribution = 890.73862890 Ry + xc contribution = -98.90710382 Ry + ewald contribution = 725.69930779 Ry + one-center paw contrib. = -1257.91437151 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 5.054E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00391985 0.00391985 0.01918915 + atom 2 type 1 force = 0.00335045 -0.00000000 0.02043247 + atom 3 type 1 force = -0.00391985 -0.00391985 0.01918915 + atom 4 type 1 force = 0.00391985 0.00391985 0.01918915 + atom 5 type 1 force = -0.00335045 -0.00000000 0.02043247 + atom 6 type 1 force = 0.00391985 -0.00391985 0.01918915 + atom 7 type 1 force = -0.00000000 -0.00335045 0.02043247 + atom 8 type 1 force = 0.00000000 0.00000000 0.01534433 + atom 9 type 1 force = 0.00000000 0.00335045 0.02043247 + atom 10 type 1 force = -0.00000000 0.00208348 -0.00505023 + atom 11 type 1 force = 0.00000000 -0.00208348 -0.00505023 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01401112 + atom 13 type 1 force = -0.00576849 -0.00576849 -0.00834196 + atom 14 type 1 force = -0.00576849 0.00576849 -0.00834196 + atom 15 type 1 force = 0.00208348 0.00000000 -0.00505023 + atom 16 type 1 force = 0.00576849 -0.00576849 -0.00834196 + atom 17 type 1 force = 0.00576849 0.00576849 -0.00834196 + atom 18 type 1 force = -0.00208348 0.00000000 -0.00505023 + atom 19 type 1 force = -0.00064226 0.00064226 -0.00210744 + atom 20 type 1 force = 0.00089839 0.00000000 -0.00280636 + atom 21 type 1 force = -0.00064226 -0.00064226 -0.00210744 + atom 22 type 1 force = 0.00064226 0.00064226 -0.00210744 + atom 23 type 1 force = -0.00089839 -0.00000000 -0.00280636 + atom 24 type 1 force = 0.00064226 -0.00064226 -0.00210744 + atom 25 type 1 force = 0.00000000 -0.00089839 -0.00280636 + atom 26 type 1 force = 0.00000000 0.00000000 0.00111352 + atom 27 type 1 force = 0.00000000 0.00089839 -0.00280636 + atom 28 type 1 force = -0.00000000 -0.00208910 -0.00682783 + atom 29 type 1 force = -0.00000000 0.00208910 -0.00682783 + atom 30 type 1 force = 0.00000000 0.00000000 -0.01057275 + atom 31 type 1 force = 0.00446728 0.00446728 -0.00729636 + atom 32 type 1 force = 0.00446728 -0.00446728 -0.00729636 + atom 33 type 1 force = -0.00208910 0.00000000 -0.00682783 + atom 34 type 1 force = -0.00446728 0.00446728 -0.00729636 + atom 35 type 1 force = -0.00446728 -0.00446728 -0.00729636 + atom 36 type 1 force = 0.00208910 -0.00000000 -0.00682783 + atom 37 type 2 force = 0.00000000 0.00000000 -0.02063972 + + Total force = 0.034225 Total SCF correction = 0.000106 + Energy error = 1.1E-02 Ry + Gradient error = 2.1E-02 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1462.6058929455 Ry + energy new = -1462.6168393822 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2219566311 bohr + new conv_thr = 0.0000000206 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al -0.0013750036 0.0013750036 1.4342174142 +Al -0.0086993133 0.9999999976 1.4666452757 +Al -0.0013750036 1.9986249916 1.4342138185 +Al 1.0013750012 0.0013750036 1.4342138185 +Al 1.0086993109 0.9999999976 1.4666443170 +Al 1.0013750012 1.9986249916 1.4342128598 +Al 1.9999999953 0.0086993133 1.4666452757 +Al 1.9999999953 0.9999999976 1.4024174178 +Al 1.9999999953 1.9913006819 1.4666443170 +Al 0.4999999988 0.5121460361 2.1087432380 +Al 0.4999999988 1.4878539592 2.1087420500 +Al 0.4999999988 2.4999999940 2.0484106735 +Al 1.5022852202 0.5022852225 2.0853541115 +Al 1.5022852202 1.4977147727 2.0853563690 +Al 1.5121460338 2.4999999940 2.1087420500 +Al 2.4977147703 0.5022852225 2.0853552995 +Al 2.4977147703 1.4977147727 2.0853541115 +Al 2.4878539568 2.4999999940 2.1087432380 +O 2.0000000000 1.0000000000 2.2972037050 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.191E-04 0.000E+00 + + total cpu time spent up to now is 1959.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 15.0 + + negative rho (up, down): 1.969E-04 0.000E+00 + + total cpu time spent up to now is 1993.4 secs + + total energy = -1462.62337505 Ry + estimated scf accuracy < 0.05253102 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.61E-05, avg # of iterations = 2.0 + + negative rho (up, down): 3.824E-05 0.000E+00 + + total cpu time spent up to now is 2013.7 secs + + total energy = -1462.62137181 Ry + estimated scf accuracy < 0.01365510 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-05, avg # of iterations = 6.0 + + negative rho (up, down): 1.563E-05 0.000E+00 + + total cpu time spent up to now is 2034.5 secs + + total energy = -1462.62248254 Ry + estimated scf accuracy < 0.00100461 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.81E-07, avg # of iterations = 7.0 + + negative rho (up, down): 1.421E-05 0.000E+00 + + total cpu time spent up to now is 2058.3 secs + + total energy = -1462.62317361 Ry + estimated scf accuracy < 0.00173102 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.81E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.761E-05 0.000E+00 + + total cpu time spent up to now is 2078.5 secs + + total energy = -1462.62307343 Ry + estimated scf accuracy < 0.00235066 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.81E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.277E-05 0.000E+00 + + total cpu time spent up to now is 2098.5 secs + + total energy = -1462.62297371 Ry + estimated scf accuracy < 0.00089040 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.81E-07, avg # of iterations = 6.0 + + negative rho (up, down): 3.397E-05 0.000E+00 + + total cpu time spent up to now is 2119.4 secs + + total energy = -1462.62304777 Ry + estimated scf accuracy < 0.00008817 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.73E-08, avg # of iterations = 10.0 + + negative rho (up, down): 4.447E-05 0.000E+00 + + total cpu time spent up to now is 2142.5 secs + + total energy = -1462.62305677 Ry + estimated scf accuracy < 0.00019140 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.73E-08, avg # of iterations = 2.0 + + negative rho (up, down): 8.408E-05 0.000E+00 + + total cpu time spent up to now is 2162.9 secs + + total energy = -1462.62306491 Ry + estimated scf accuracy < 0.00001789 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.175E-04 0.000E+00 + + total cpu time spent up to now is 2185.6 secs + + total energy = -1462.62307016 Ry + estimated scf accuracy < 0.00003456 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.57E-08, avg # of iterations = 2.0 + + negative rho (up, down): 2.952E-04 0.000E+00 + + total cpu time spent up to now is 2205.8 secs + + total energy = -1462.62307343 Ry + estimated scf accuracy < 0.00001021 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.96E-09, avg # of iterations = 9.0 + + negative rho (up, down): 3.077E-04 0.000E+00 + + total cpu time spent up to now is 2229.0 secs + + total energy = -1462.62307559 Ry + estimated scf accuracy < 0.00004333 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.96E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.416E-04 0.000E+00 + + total cpu time spent up to now is 2249.1 secs + + total energy = -1462.62307451 Ry + estimated scf accuracy < 0.00001693 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.96E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.219E-04 0.000E+00 + + total cpu time spent up to now is 2270.4 secs + + total energy = -1462.62307620 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-10, avg # of iterations = 9.0 + + negative rho (up, down): 4.617E-04 0.000E+00 + + total cpu time spent up to now is 2294.9 secs + + total energy = -1462.62307635 Ry + estimated scf accuracy < 0.00000404 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.895E-04 0.000E+00 + + total cpu time spent up to now is 2315.1 secs + + total energy = -1462.62307620 Ry + estimated scf accuracy < 0.00000146 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.29E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.930E-04 0.000E+00 + + total cpu time spent up to now is 2337.9 secs + + total energy = -1462.62307635 Ry + estimated scf accuracy < 0.00000043 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.79E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.990E-04 0.000E+00 + + total cpu time spent up to now is 2357.7 secs + + total energy = -1462.62307634 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.028E-04 0.000E+00 + + total cpu time spent up to now is 2375.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.6692 -10.3313 -9.0753 -8.4725 -8.4725 -8.4126 -8.2983 -7.4857 + -7.4857 -7.1600 -7.1109 -6.7982 -6.6596 -6.6596 -6.4089 -6.3881 + -6.0198 -6.0198 -5.4019 -5.1802 -5.0298 -5.0298 -4.9050 -4.8395 + -4.4722 -4.4722 -3.8743 -3.7676 -2.9178 -2.8410 -2.8410 -2.8384 + -2.5626 -2.4484 -2.4484 -2.1232 -2.0764 -1.8955 -1.8955 -1.7810 + -1.4602 -1.4511 -1.3596 -1.3596 -1.2225 -1.2013 -1.0888 -1.0294 + -1.0294 -0.2530 -0.1832 -0.1790 -0.1790 -0.1461 0.0229 0.0229 + 0.0410 0.1677 0.2053 0.2224 0.2224 0.3731 0.4620 0.4620 + 0.5727 0.8117 1.1098 1.1098 + + the Fermi energy is 0.1637 ev + +! total energy = -1462.62307635 Ry + total all-electron energy = -17632.610106 Ry + estimated scf accuracy < 7.2E-09 Ry + smearing contrib. (-TS) = -0.12509492 Ry + internal energy E=F+TS = -1462.49798143 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1745.84450045 Ry + hartree contribution = 902.71499193 Ry + xc contribution = -99.12480767 Ry + ewald contribution = 737.70923235 Ry + one-center paw contrib. = -1257.95289759 Ry + + convergence has been achieved in 19 iterations + + negative rho (up, down): 5.028E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00330876 0.00330876 0.02061511 + atom 2 type 1 force = 0.00390126 0.00000000 0.02324286 + atom 3 type 1 force = -0.00330876 -0.00330876 0.02061511 + atom 4 type 1 force = 0.00330876 0.00330876 0.02061511 + atom 5 type 1 force = -0.00390126 0.00000000 0.02324286 + atom 6 type 1 force = 0.00330876 -0.00330876 0.02061511 + atom 7 type 1 force = 0.00000000 -0.00390126 0.02324286 + atom 8 type 1 force = 0.00000000 0.00000000 0.01786205 + atom 9 type 1 force = -0.00000000 0.00390126 0.02324286 + atom 10 type 1 force = -0.00000000 0.00271087 -0.00589827 + atom 11 type 1 force = 0.00000000 -0.00271087 -0.00589827 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01637412 + atom 13 type 1 force = -0.00698412 -0.00698412 -0.00965101 + atom 14 type 1 force = -0.00698412 0.00698412 -0.00965101 + atom 15 type 1 force = 0.00271087 -0.00000000 -0.00589827 + atom 16 type 1 force = 0.00698412 -0.00698412 -0.00965101 + atom 17 type 1 force = 0.00698412 0.00698412 -0.00965101 + atom 18 type 1 force = -0.00271087 0.00000000 -0.00589827 + atom 19 type 1 force = -0.00238573 0.00238573 -0.00643900 + atom 20 type 1 force = 0.00461206 0.00000000 -0.01646025 + atom 21 type 1 force = -0.00238573 -0.00238573 -0.00643900 + atom 22 type 1 force = 0.00238573 0.00238573 -0.00643900 + atom 23 type 1 force = -0.00461206 -0.00000000 -0.01646025 + atom 24 type 1 force = 0.00238573 -0.00238573 -0.00643900 + atom 25 type 1 force = -0.00000000 -0.00461206 -0.01646025 + atom 26 type 1 force = 0.00000000 0.00000000 0.00350641 + atom 27 type 1 force = 0.00000000 0.00461206 -0.01646025 + atom 28 type 1 force = 0.00000000 -0.00730009 -0.00347126 + atom 29 type 1 force = 0.00000000 0.00730009 -0.00347126 + atom 30 type 1 force = 0.00000000 0.00000000 0.00330348 + atom 31 type 1 force = 0.00332739 0.00332739 -0.00120964 + atom 32 type 1 force = 0.00332739 -0.00332739 -0.00120964 + atom 33 type 1 force = -0.00730009 0.00000000 -0.00347126 + atom 34 type 1 force = -0.00332739 0.00332739 -0.00120964 + atom 35 type 1 force = -0.00332739 -0.00332739 -0.00120964 + atom 36 type 1 force = 0.00730009 0.00000000 -0.00347126 + atom 37 type 2 force = 0.00000000 0.00000000 -0.01121196 + + Total force = 0.043416 Total SCF correction = 0.000121 + Energy error = 6.2E-03 Ry + Gradient error = 1.6E-02 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1462.6168393822 Ry + energy new = -1462.6230763523 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0162931733 bohr + new conv_thr = 0.0000000165 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al -0.0016333049 0.0016333049 1.4331416881 +Al -0.0079545635 0.9999999976 1.4637181540 +Al -0.0016333049 1.9983666904 1.4331380924 +Al 1.0016333025 0.0016333049 1.4331380924 +Al 1.0079545610 0.9999999976 1.4637171953 +Al 1.0016333025 1.9983666904 1.4331371337 +Al 1.9999999953 0.0079545635 1.4637181540 +Al 1.9999999953 0.9999999976 1.4037306170 +Al 1.9999999953 1.9920454318 1.4637171953 +Al 0.4999999988 0.5108669428 2.1089015641 +Al 0.4999999988 1.4891330524 2.1089003761 +Al 0.4999999988 2.4999999940 2.0506201058 +Al 1.5034923407 0.5034923430 2.0866337403 +Al 1.5034923407 1.4965076523 2.0866359978 +Al 1.5108669405 2.4999999940 2.1089003761 +Al 2.4965076498 0.5034923430 2.0866349283 +Al 2.4965076498 1.4965076523 2.0866337403 +Al 2.4891330500 2.4999999940 2.1089015641 +O 2.0000000000 1.0000000000 2.2958460718 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.020E-04 0.000E+00 + + total cpu time spent up to now is 2399.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 5.041E-04 0.000E+00 + + total cpu time spent up to now is 2422.9 secs + + total energy = -1462.62465237 Ry + estimated scf accuracy < 0.00032751 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-07, avg # of iterations = 5.0 + + negative rho (up, down): 5.313E-04 0.000E+00 + + total cpu time spent up to now is 2443.8 secs + + total energy = -1462.62462688 Ry + estimated scf accuracy < 0.00017206 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.51E-07, avg # of iterations = 4.0 + + negative rho (up, down): 5.362E-04 0.000E+00 + + total cpu time spent up to now is 2465.0 secs + + total energy = -1462.62465529 Ry + estimated scf accuracy < 0.00000594 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.21E-09, avg # of iterations = 12.0 + + negative rho (up, down): 5.390E-04 0.000E+00 + + total cpu time spent up to now is 2490.2 secs + + total energy = -1462.62465937 Ry + estimated scf accuracy < 0.00000389 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.41E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.440E-04 0.000E+00 + + total cpu time spent up to now is 2510.6 secs + + total energy = -1462.62465926 Ry + estimated scf accuracy < 0.00000164 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.431E-04 0.000E+00 + + total cpu time spent up to now is 2531.3 secs + + total energy = -1462.62465939 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.26E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.403E-04 0.000E+00 + + total cpu time spent up to now is 2555.7 secs + + total energy = -1462.62465949 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.26E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.295E-04 0.000E+00 + + total cpu time spent up to now is 2575.6 secs + + total energy = -1462.62465949 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.033E-04 0.000E+00 + + total cpu time spent up to now is 2593.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.7410 -10.3292 -9.0684 -8.4748 -8.4748 -8.4097 -8.2974 -7.5051 + -7.5051 -7.1508 -7.1126 -6.7917 -6.6693 -6.6693 -6.4187 -6.3837 + -6.0381 -6.0381 -5.4121 -5.1717 -5.0287 -5.0287 -4.9103 -4.8424 + -4.4778 -4.4778 -3.8766 -3.7865 -2.9196 -2.8354 -2.8354 -2.8273 + -2.5625 -2.4524 -2.4524 -2.1305 -2.0734 -1.8948 -1.8948 -1.7825 + -1.4626 -1.4481 -1.3515 -1.3515 -1.2179 -1.2003 -1.0789 -1.0296 + -1.0296 -0.2497 -0.1799 -0.1799 -0.1764 -0.1355 0.0251 0.0251 + 0.0389 0.1684 0.2067 0.2236 0.2236 0.3718 0.4610 0.4610 + 0.5695 0.8069 1.1091 1.1091 + + the Fermi energy is 0.1650 ev + +! total energy = -1462.62465952 Ry + total all-electron energy = -17632.611689 Ry + estimated scf accuracy < 6.0E-09 Ry + smearing contrib. (-TS) = -0.12563693 Ry + internal energy E=F+TS = -1462.49902258 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1745.95222959 Ry + hartree contribution = 902.75133565 Ry + xc contribution = -99.11834810 Ry + ewald contribution = 737.76995951 Ry + one-center paw contrib. = -1257.94974007 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.033E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00333300 0.00333300 0.02052578 + atom 2 type 1 force = 0.00391083 -0.00000000 0.02303265 + atom 3 type 1 force = -0.00333300 -0.00333300 0.02052578 + atom 4 type 1 force = 0.00333300 0.00333300 0.02052578 + atom 5 type 1 force = -0.00391083 0.00000000 0.02303265 + atom 6 type 1 force = 0.00333300 -0.00333300 0.02052578 + atom 7 type 1 force = -0.00000000 -0.00391083 0.02303265 + atom 8 type 1 force = 0.00000000 0.00000000 0.01778077 + atom 9 type 1 force = 0.00000000 0.00391083 0.02303265 + atom 10 type 1 force = 0.00000000 0.00258667 -0.00592618 + atom 11 type 1 force = 0.00000000 -0.00258667 -0.00592618 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01607542 + atom 13 type 1 force = -0.00679191 -0.00679191 -0.00958840 + atom 14 type 1 force = -0.00679191 0.00679191 -0.00958840 + atom 15 type 1 force = 0.00258667 0.00000000 -0.00592618 + atom 16 type 1 force = 0.00679191 -0.00679191 -0.00958840 + atom 17 type 1 force = 0.00679191 0.00679191 -0.00958840 + atom 18 type 1 force = -0.00258667 0.00000000 -0.00592618 + atom 19 type 1 force = -0.00211402 0.00211402 -0.00605142 + atom 20 type 1 force = 0.00383812 0.00000000 -0.01446707 + atom 21 type 1 force = -0.00211402 -0.00211402 -0.00605142 + atom 22 type 1 force = 0.00211402 0.00211402 -0.00605142 + atom 23 type 1 force = -0.00383812 0.00000000 -0.01446707 + atom 24 type 1 force = 0.00211402 -0.00211402 -0.00605142 + atom 25 type 1 force = 0.00000000 -0.00383812 -0.01446707 + atom 26 type 1 force = 0.00000000 0.00000000 0.00146497 + atom 27 type 1 force = 0.00000000 0.00383812 -0.01446707 + atom 28 type 1 force = -0.00000000 -0.00602610 -0.00379939 + atom 29 type 1 force = 0.00000000 0.00602610 -0.00379939 + atom 30 type 1 force = 0.00000000 0.00000000 0.00176731 + atom 31 type 1 force = 0.00160902 0.00160902 -0.00266893 + atom 32 type 1 force = 0.00160902 -0.00160902 -0.00266893 + atom 33 type 1 force = -0.00602610 0.00000000 -0.00379939 + atom 34 type 1 force = -0.00160902 0.00160902 -0.00266893 + atom 35 type 1 force = -0.00160902 -0.00160902 -0.00266893 + atom 36 type 1 force = 0.00602610 0.00000000 -0.00379939 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00916576 + + Total force = 0.037681 Total SCF correction = 0.000063 + Energy error = 1.6E-03 Ry + Gradient error = 1.4E-02 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1462.6230763523 Ry + energy new = -1462.6246595159 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0179224907 bohr + new conv_thr = 0.0000000145 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al -0.0020101155 0.0020101155 1.4321127013 +Al -0.0073778573 0.9999999976 1.4615804309 +Al -0.0020101155 1.9979898798 1.4321091056 +Al 1.0020101131 0.0020101155 1.4321091056 +Al 1.0073778548 0.9999999976 1.4615794722 +Al 1.0020101131 1.9979898798 1.4321081469 +Al 1.9999999953 0.0073778573 1.4615804309 +Al 1.9999999953 0.9999999976 1.4038340404 +Al 1.9999999953 1.9926221380 1.4615794722 +Al 0.4999999988 0.5099127989 2.1077064888 +Al 0.4999999988 1.4900871964 2.1077053008 +Al 0.4999999988 2.4999999940 2.0497726810 +Al 1.5040601316 0.5040601339 2.0855266719 +Al 1.5040601316 1.4959398613 2.0855289294 +Al 1.5099127966 2.4999999940 2.1077053008 +Al 2.4959398589 0.5040601339 2.0855278599 +Al 2.4959398589 1.4959398613 2.0855266719 +Al 2.4900871939 2.4999999940 2.1077064888 +O 2.0000000000 1.0000000000 2.2925236541 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.049E-04 0.000E+00 + + total cpu time spent up to now is 2616.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.10E-08, avg # of iterations = 5.0 + + negative rho (up, down): 4.895E-04 0.000E+00 + + total cpu time spent up to now is 2650.8 secs + + total energy = -1462.62598103 Ry + estimated scf accuracy < 0.00031684 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.78E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.503E-04 0.000E+00 + + total cpu time spent up to now is 2670.7 secs + + total energy = -1462.62595517 Ry + estimated scf accuracy < 0.00013084 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-07, avg # of iterations = 4.0 + + negative rho (up, down): 4.547E-04 0.000E+00 + + total cpu time spent up to now is 2691.8 secs + + total energy = -1462.62597473 Ry + estimated scf accuracy < 0.00001839 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.573E-04 0.000E+00 + + total cpu time spent up to now is 2712.3 secs + + total energy = -1462.62597707 Ry + estimated scf accuracy < 0.00000181 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-09, avg # of iterations = 12.0 + + negative rho (up, down): 4.548E-04 0.000E+00 + + total cpu time spent up to now is 2737.2 secs + + total energy = -1462.62597709 Ry + estimated scf accuracy < 0.00000845 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.610E-04 0.000E+00 + + total cpu time spent up to now is 2759.2 secs + + total energy = -1462.62597792 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.44E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.686E-04 0.000E+00 + + total cpu time spent up to now is 2783.2 secs + + total energy = -1462.62597790 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.44E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.037E-04 0.000E+00 + + total cpu time spent up to now is 2801.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.7884 -10.3318 -9.0660 -8.4821 -8.4821 -8.4110 -8.3010 -7.5196 + -7.5196 -7.1463 -7.1152 -6.7875 -6.6790 -6.6790 -6.4280 -6.3868 + -6.0496 -6.0496 -5.4206 -5.1694 -5.0292 -5.0292 -4.9125 -4.8434 + -4.4812 -4.4812 -3.8758 -3.7987 -2.9208 -2.8328 -2.8328 -2.8225 + -2.5660 -2.4574 -2.4574 -2.1349 -2.0689 -1.8931 -1.8931 -1.7810 + -1.4595 -1.4483 -1.3505 -1.3505 -1.2214 -1.2032 -1.0748 -1.0300 + -1.0300 -0.2480 -0.1807 -0.1807 -0.1735 -0.1318 0.0260 0.0260 + 0.0409 0.1718 0.2054 0.2232 0.2232 0.3701 0.4610 0.4610 + 0.5727 0.8057 1.1093 1.1093 + + the Fermi energy is 0.1659 ev + +! total energy = -1462.62597793 Ry + total all-electron energy = -17632.613007 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.12604395 Ry + internal energy E=F+TS = -1462.49993398 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1747.64946727 Ry + hartree contribution = 903.59700315 Ry + xc contribution = -99.12698133 Ry + ewald contribution = 738.62956675 Ry + one-center paw contrib. = -1257.95005527 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 5.037E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00331669 0.00331669 0.02054324 + atom 2 type 1 force = 0.00394152 0.00000000 0.02301986 + atom 3 type 1 force = -0.00331669 -0.00331669 0.02054324 + atom 4 type 1 force = 0.00331669 0.00331669 0.02054324 + atom 5 type 1 force = -0.00394152 0.00000000 0.02301986 + atom 6 type 1 force = 0.00331669 -0.00331669 0.02054324 + atom 7 type 1 force = 0.00000000 -0.00394152 0.02301986 + atom 8 type 1 force = 0.00000000 0.00000000 0.01788251 + atom 9 type 1 force = 0.00000000 0.00394152 0.02301986 + atom 10 type 1 force = 0.00000000 0.00247982 -0.00604164 + atom 11 type 1 force = 0.00000000 -0.00247982 -0.00604164 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01596715 + atom 13 type 1 force = -0.00670996 -0.00670996 -0.00962707 + atom 14 type 1 force = -0.00670996 0.00670996 -0.00962707 + atom 15 type 1 force = 0.00247982 0.00000000 -0.00604164 + atom 16 type 1 force = 0.00670996 -0.00670996 -0.00962707 + atom 17 type 1 force = 0.00670996 0.00670996 -0.00962707 + atom 18 type 1 force = -0.00247982 0.00000000 -0.00604164 + atom 19 type 1 force = -0.00187812 0.00187812 -0.00611790 + atom 20 type 1 force = 0.00343582 0.00000000 -0.01365459 + atom 21 type 1 force = -0.00187812 -0.00187812 -0.00611790 + atom 22 type 1 force = 0.00187812 0.00187812 -0.00611790 + atom 23 type 1 force = -0.00343582 0.00000000 -0.01365459 + atom 24 type 1 force = 0.00187812 -0.00187812 -0.00611790 + atom 25 type 1 force = -0.00000000 -0.00343582 -0.01365459 + atom 26 type 1 force = 0.00000000 0.00000000 0.00025457 + atom 27 type 1 force = 0.00000000 0.00343582 -0.01365459 + atom 28 type 1 force = -0.00000000 -0.00526298 -0.00387232 + atom 29 type 1 force = 0.00000000 0.00526298 -0.00387232 + atom 30 type 1 force = 0.00000000 0.00000000 0.00137006 + atom 31 type 1 force = 0.00062093 0.00062093 -0.00322060 + atom 32 type 1 force = 0.00062093 -0.00062093 -0.00322060 + atom 33 type 1 force = -0.00526298 0.00000000 -0.00387232 + atom 34 type 1 force = -0.00062093 0.00062093 -0.00322060 + atom 35 type 1 force = -0.00062093 -0.00062093 -0.00322060 + atom 36 type 1 force = 0.00526298 0.00000000 -0.00387232 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00765593 + + Total force = 0.035311 Total SCF correction = 0.000074 + Energy error = 1.3E-03 Ry + Gradient error = 1.4E-02 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1462.6246595159 Ry + energy new = -1462.6259779268 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0268837360 bohr + new conv_thr = 0.0000000132 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al -0.0026015320 0.0026015320 1.4305486389 +Al -0.0065689865 0.9999999976 1.4585935857 +Al -0.0026015320 1.9973984633 1.4305450432 +Al 1.0026015296 0.0026015320 1.4305450432 +Al 1.0065689841 0.9999999976 1.4585926270 +Al 1.0026015296 1.9973984633 1.4305440845 +Al 1.9999999953 0.0065689865 1.4585935857 +Al 1.9999999953 0.9999999976 1.4034265705 +Al 1.9999999953 1.9934310087 1.4585926270 +Al 0.4999999988 0.5086442118 2.1055512185 +Al 0.4999999988 1.4913557835 2.1055500305 +Al 0.4999999988 2.4999999940 2.0476529234 +Al 1.5044353271 0.5044353294 2.0830754927 +Al 1.5044353271 1.4955646659 2.0830777502 +Al 1.5086442095 2.4999999940 2.1055500305 +Al 2.4955646635 0.5044353294 2.0830766807 +Al 2.4955646635 1.4955646659 2.0830754927 +Al 2.4913557810 2.4999999940 2.1055512185 +O 2.0000000000 1.0000000000 2.2875400275 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.060E-04 0.000E+00 + + total cpu time spent up to now is 2825.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.0 + + negative rho (up, down): 5.009E-04 0.000E+00 + + total cpu time spent up to now is 2849.3 secs + + total energy = -1462.62780607 Ry + estimated scf accuracy < 0.00034291 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.01E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.348E-04 0.000E+00 + + total cpu time spent up to now is 2869.7 secs + + total energy = -1462.62777725 Ry + estimated scf accuracy < 0.00021337 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.87E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.371E-04 0.000E+00 + + total cpu time spent up to now is 2890.4 secs + + total energy = -1462.62780680 Ry + estimated scf accuracy < 0.00001834 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 8.0 + + negative rho (up, down): 4.350E-04 0.000E+00 + + total cpu time spent up to now is 2913.2 secs + + total energy = -1462.62781359 Ry + estimated scf accuracy < 0.00003669 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.067E-04 0.000E+00 + + total cpu time spent up to now is 2933.2 secs + + total energy = -1462.62780924 Ry + estimated scf accuracy < 0.00003736 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.067E-04 0.000E+00 + + total cpu time spent up to now is 2954.0 secs + + total energy = -1462.62781071 Ry + estimated scf accuracy < 0.00000462 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.05E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.191E-04 0.000E+00 + + total cpu time spent up to now is 2975.9 secs + + total energy = -1462.62781116 Ry + estimated scf accuracy < 0.00000448 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.93E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.381E-04 0.000E+00 + + total cpu time spent up to now is 2995.8 secs + + total energy = -1462.62781110 Ry + estimated scf accuracy < 0.00000182 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.571E-04 0.000E+00 + + total cpu time spent up to now is 3016.7 secs + + total energy = -1462.62781129 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.03E-11, avg # of iterations = 11.0 + + negative rho (up, down): 4.569E-04 0.000E+00 + + total cpu time spent up to now is 3041.9 secs + + total energy = -1462.62781130 Ry + estimated scf accuracy < 0.00000108 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.03E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.713E-04 0.000E+00 + + total cpu time spent up to now is 3063.7 secs + + total energy = -1462.62781131 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.03E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.818E-04 0.000E+00 + + total cpu time spent up to now is 3085.7 secs + + total energy = -1462.62781132 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.76E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.047E-04 0.000E+00 + + total cpu time spent up to now is 3103.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.8345 -10.3364 -9.0629 -8.4920 -8.4920 -8.4128 -8.3069 -7.5338 + -7.5338 -7.1406 -7.1172 -6.7815 -6.6895 -6.6895 -6.4392 -6.3936 + -6.0603 -6.0603 -5.4285 -5.1679 -5.0295 -5.0295 -4.9130 -4.8439 + -4.4830 -4.4830 -3.8731 -3.8088 -2.9223 -2.8294 -2.8294 -2.8170 + -2.5707 -2.4645 -2.4645 -2.1393 -2.0614 -1.8893 -1.8893 -1.7769 + -1.4525 -1.4475 -1.3507 -1.3507 -1.2287 -1.2079 -1.0699 -1.0295 + -1.0295 -0.2459 -0.1807 -0.1807 -0.1693 -0.1284 0.0277 0.0277 + 0.0456 0.1780 0.2036 0.2227 0.2227 0.3682 0.4622 0.4622 + 0.5803 0.8065 1.1105 1.1105 + + the Fermi energy is 0.1678 ev + +! total energy = -1462.62781131 Ry + total all-electron energy = -17632.614841 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.12653662 Ry + internal energy E=F+TS = -1462.50127469 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1750.53583016 Ry + hartree contribution = 905.03960305 Ry + xc contribution = -99.14309325 Ry + ewald contribution = 740.08959545 Ry + one-center paw contrib. = -1257.95154979 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.047E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00328836 0.00328836 0.02060908 + atom 2 type 1 force = 0.00398285 0.00000000 0.02305808 + atom 3 type 1 force = -0.00328836 -0.00328836 0.02060908 + atom 4 type 1 force = 0.00328836 0.00328836 0.02060908 + atom 5 type 1 force = -0.00398285 0.00000000 0.02305808 + atom 6 type 1 force = 0.00328836 -0.00328836 0.02060908 + atom 7 type 1 force = 0.00000000 -0.00398285 0.02305808 + atom 8 type 1 force = 0.00000000 0.00000000 0.01809416 + atom 9 type 1 force = 0.00000000 0.00398285 0.02305808 + atom 10 type 1 force = -0.00000000 0.00232028 -0.00623065 + atom 11 type 1 force = 0.00000000 -0.00232028 -0.00623065 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01585895 + atom 13 type 1 force = -0.00662906 -0.00662906 -0.00970302 + atom 14 type 1 force = -0.00662906 0.00662906 -0.00970302 + atom 15 type 1 force = 0.00232028 0.00000000 -0.00623065 + atom 16 type 1 force = 0.00662906 -0.00662906 -0.00970302 + atom 17 type 1 force = 0.00662906 0.00662906 -0.00970302 + atom 18 type 1 force = -0.00232028 -0.00000000 -0.00623065 + atom 19 type 1 force = -0.00149992 0.00149992 -0.00636977 + atom 20 type 1 force = 0.00297060 0.00000000 -0.01280288 + atom 21 type 1 force = -0.00149992 -0.00149992 -0.00636977 + atom 22 type 1 force = 0.00149992 0.00149992 -0.00636977 + atom 23 type 1 force = -0.00297060 0.00000000 -0.01280288 + atom 24 type 1 force = 0.00149992 -0.00149992 -0.00636977 + atom 25 type 1 force = 0.00000000 -0.00297060 -0.01280288 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00100560 + atom 27 type 1 force = -0.00000000 0.00297060 -0.01280288 + atom 28 type 1 force = 0.00000000 -0.00433230 -0.00393822 + atom 29 type 1 force = 0.00000000 0.00433230 -0.00393822 + atom 30 type 1 force = 0.00000000 0.00000000 0.00104477 + atom 31 type 1 force = -0.00026377 -0.00026377 -0.00364460 + atom 32 type 1 force = -0.00026377 0.00026377 -0.00364460 + atom 33 type 1 force = -0.00433230 0.00000000 -0.00393822 + atom 34 type 1 force = 0.00026377 -0.00026377 -0.00364460 + atom 35 type 1 force = 0.00026377 0.00026377 -0.00364460 + atom 36 type 1 force = 0.00433230 -0.00000000 -0.00393822 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00618644 + + Total force = 0.033203 Total SCF correction = 0.000130 + Energy error = 1.8E-03 Ry + Gradient error = 1.3E-02 Ry/Bohr + + number of scf cycles = 10 + number of bfgs steps = 9 + + energy old = -1462.6259779268 Ry + energy new = -1462.6278113116 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0403256040 bohr + new conv_thr = 0.0000000128 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al -0.0034518859 0.0034518859 1.4279842230 +Al -0.0054975900 0.9999999976 1.4544830348 +Al -0.0034518859 1.9965481094 1.4279806273 +Al 1.0034518835 0.0034518859 1.4279806273 +Al 1.0054975876 0.9999999976 1.4544820761 +Al 1.0034518835 1.9965481094 1.4279796686 +Al 1.9999999953 0.0054975900 1.4544830348 +Al 1.9999999953 0.9999999976 1.4016279321 +Al 1.9999999953 1.9945024053 1.4544820761 +Al 0.4999999988 0.5071587202 2.1015865437 +Al 0.4999999988 1.4928412751 2.1015853557 +Al 0.4999999988 2.4999999940 2.0428816176 +Al 1.5040914591 0.5040914614 2.0778985011 +Al 1.5040914591 1.4959085339 2.0779007586 +Al 1.5071587179 2.4999999940 2.1015853557 +Al 2.4959085314 0.5040914614 2.0778996891 +Al 2.4959085314 1.4959085339 2.0778985011 +Al 2.4928412726 2.4999999940 2.1015865437 +O 2.0000000000 1.0000000000 2.2800645876 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.061E-04 0.000E+00 + + total cpu time spent up to now is 3126.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 4.580E-04 0.000E+00 + + total cpu time spent up to now is 3152.6 secs + + total energy = -1462.63049171 Ry + estimated scf accuracy < 0.00150769 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.488E-04 0.000E+00 + + total cpu time spent up to now is 3172.7 secs + + total energy = -1462.63037362 Ry + estimated scf accuracy < 0.00063202 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.54E-07, avg # of iterations = 4.0 + + negative rho (up, down): 3.643E-04 0.000E+00 + + total cpu time spent up to now is 3193.7 secs + + total energy = -1462.63046887 Ry + estimated scf accuracy < 0.00010171 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.92E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.696E-04 0.000E+00 + + total cpu time spent up to now is 3214.2 secs + + total energy = -1462.63048513 Ry + estimated scf accuracy < 0.00001409 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-08, avg # of iterations = 12.0 + + negative rho (up, down): 3.606E-04 0.000E+00 + + total cpu time spent up to now is 3238.7 secs + + total energy = -1462.63048238 Ry + estimated scf accuracy < 0.00007459 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-08, avg # of iterations = 5.0 + + negative rho (up, down): 3.723E-04 0.000E+00 + + total cpu time spent up to now is 3260.3 secs + + total energy = -1462.63048704 Ry + estimated scf accuracy < 0.00000327 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.87E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.926E-04 0.000E+00 + + total cpu time spent up to now is 3282.3 secs + + total energy = -1462.63048761 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.82E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.117E-04 0.000E+00 + + total cpu time spent up to now is 3306.0 secs + + total energy = -1462.63048777 Ry + estimated scf accuracy < 0.00000065 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.82E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.500E-04 0.000E+00 + + total cpu time spent up to now is 3326.3 secs + + total energy = -1462.63048780 Ry + estimated scf accuracy < 0.00000016 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.567E-04 0.000E+00 + + total cpu time spent up to now is 3348.6 secs + + total energy = -1462.63048786 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.936E-04 0.000E+00 + + total cpu time spent up to now is 3368.4 secs + + total energy = -1462.63048783 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-10, avg # of iterations = 4.0 + + negative rho (up, down): 4.987E-04 0.000E+00 + + total cpu time spent up to now is 3387.9 secs + + total energy = -1462.63048786 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.77E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.988E-04 0.000E+00 + + total cpu time spent up to now is 3406.2 secs + + total energy = -1462.63048786 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.14E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.037E-04 0.000E+00 + + total cpu time spent up to now is 3423.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.8565 -10.3466 -9.0612 -8.5064 -8.5064 -8.4177 -8.3192 -7.5409 + -7.5409 -7.1358 -7.1177 -6.7757 -6.6996 -6.6996 -6.4527 -6.4097 + -6.0674 -6.0674 -5.4326 -5.1705 -5.0308 -5.0308 -4.9111 -4.8448 + -4.4821 -4.4821 -3.8668 -3.8127 -2.9258 -2.8273 -2.8273 -2.8143 + -2.5793 -2.4759 -2.4759 -2.1439 -2.0504 -1.8832 -1.8832 -1.7691 + -1.4464 -1.4395 -1.3559 -1.3559 -1.2455 -1.2176 -1.0668 -1.0287 + -1.0287 -0.2457 -0.1802 -0.1802 -0.1651 -0.1289 0.0288 0.0288 + 0.0541 0.1880 0.1996 0.2206 0.2206 0.3640 0.4646 0.4646 + 0.5954 0.8103 1.1120 1.1120 + + the Fermi energy is 0.1698 ev + +! total energy = -1462.63048786 Ry + total all-electron energy = -17632.617517 Ry + estimated scf accuracy < 3.3E-10 Ry + smearing contrib. (-TS) = -0.12706246 Ry + internal energy E=F+TS = -1462.50342539 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1755.55298104 Ry + hartree contribution = 907.55798221 Ry + xc contribution = -99.17332858 Ry + ewald contribution = 742.62069059 Ry + one-center paw contrib. = -1257.95578857 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.037E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00322898 0.00322898 0.02076019 + atom 2 type 1 force = 0.00404790 0.00000000 0.02321662 + atom 3 type 1 force = -0.00322898 -0.00322898 0.02076019 + atom 4 type 1 force = 0.00322898 0.00322898 0.02076019 + atom 5 type 1 force = -0.00404790 -0.00000000 0.02321662 + atom 6 type 1 force = 0.00322898 -0.00322898 0.02076019 + atom 7 type 1 force = -0.00000000 -0.00404790 0.02321662 + atom 8 type 1 force = 0.00000000 0.00000000 0.01849667 + atom 9 type 1 force = 0.00000000 0.00404790 0.02321662 + atom 10 type 1 force = 0.00000000 0.00210140 -0.00657009 + atom 11 type 1 force = -0.00000000 -0.00210140 -0.00657009 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01587776 + atom 13 type 1 force = -0.00658744 -0.00658744 -0.00987072 + atom 14 type 1 force = -0.00658744 0.00658744 -0.00987072 + atom 15 type 1 force = 0.00210140 -0.00000000 -0.00657009 + atom 16 type 1 force = 0.00658744 -0.00658744 -0.00987072 + atom 17 type 1 force = 0.00658744 0.00658744 -0.00987072 + atom 18 type 1 force = -0.00210140 0.00000000 -0.00657009 + atom 19 type 1 force = -0.00093349 0.00093349 -0.00693408 + atom 20 type 1 force = 0.00255225 0.00000000 -0.01221913 + atom 21 type 1 force = -0.00093349 -0.00093349 -0.00693408 + atom 22 type 1 force = 0.00093349 0.00093349 -0.00693408 + atom 23 type 1 force = -0.00255225 0.00000000 -0.01221913 + atom 24 type 1 force = 0.00093349 -0.00093349 -0.00693408 + atom 25 type 1 force = 0.00000000 -0.00255225 -0.01221913 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00173291 + atom 27 type 1 force = 0.00000000 0.00255225 -0.01221913 + atom 28 type 1 force = 0.00000000 -0.00339568 -0.00395849 + atom 29 type 1 force = -0.00000000 0.00339568 -0.00395849 + atom 30 type 1 force = 0.00000000 0.00000000 0.00105809 + atom 31 type 1 force = -0.00042115 -0.00042115 -0.00352486 + atom 32 type 1 force = -0.00042115 0.00042115 -0.00352486 + atom 33 type 1 force = -0.00339568 -0.00000000 -0.00395849 + atom 34 type 1 force = 0.00042115 -0.00042115 -0.00352486 + atom 35 type 1 force = 0.00042115 0.00042115 -0.00352486 + atom 36 type 1 force = 0.00339568 0.00000000 -0.00395849 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00554186 + + Total force = 0.031896 Total SCF correction = 0.000015 + Energy error = 2.7E-03 Ry + Gradient error = 1.2E-02 Ry/Bohr + + number of scf cycles = 11 + number of bfgs steps = 10 + + energy old = -1462.6278113116 Ry + energy new = -1462.6304878570 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0604884060 bohr + new conv_thr = 0.0000000122 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999952 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999952 0.0000000000 0 0 0 +Al 1.9999999952 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999952 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999952 1.9999999952 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al -0.0045770394 0.0045770394 1.4238559942 +Al -0.0039961686 0.9999999976 1.4483971213 +Al -0.0045770394 1.9954229559 1.4238523985 +Al 1.0045770370 0.0045770394 1.4238523985 +Al 1.0039961662 0.9999999976 1.4483961626 +Al 1.0045770370 1.9954229559 1.4238514398 +Al 1.9999999952 0.0039961686 1.4483971213 +Al 1.9999999952 0.9999999976 1.3985138919 +Al 1.9999999952 1.9960038266 1.4483961626 +Al 0.4999999988 0.5052153464 2.0954285908 +Al 0.4999999988 1.4947846489 2.0954274028 +Al 0.4999999988 2.4999999940 2.0354037883 +Al 1.5033991989 0.5033992012 2.0698325871 +Al 1.5033991989 1.4966007941 2.0698348446 +Al 1.5052153441 2.4999999940 2.0954274028 +Al 2.4966007916 0.5033992012 2.0698337751 +Al 2.4966007916 1.4966007941 2.0698325871 +Al 2.4947846464 2.4999999940 2.0954285908 +O 1.9999999999 1.0000000000 2.2688514278 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.990E-04 0.000E+00 + + total cpu time spent up to now is 3445.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 4.554E-04 0.000E+00 + + total cpu time spent up to now is 3470.7 secs + + total energy = -1462.63435269 Ry + estimated scf accuracy < 0.00457417 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.01E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.309E-04 0.000E+00 + + total cpu time spent up to now is 3489.3 secs + + total energy = -1462.63409874 Ry + estimated scf accuracy < 0.00157862 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-06, avg # of iterations = 2.0 + + negative rho (up, down): 2.908E-04 0.000E+00 + + total cpu time spent up to now is 3508.5 secs + + total energy = -1462.63432116 Ry + estimated scf accuracy < 0.00011175 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.80E-08, avg # of iterations = 9.0 + + negative rho (up, down): 2.872E-04 0.000E+00 + + total cpu time spent up to now is 3529.2 secs + + total energy = -1462.63434422 Ry + estimated scf accuracy < 0.00001839 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 6.0 + + negative rho (up, down): 2.946E-04 0.000E+00 + + total cpu time spent up to now is 3549.6 secs + + total energy = -1462.63434713 Ry + estimated scf accuracy < 0.00002964 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.61E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.267E-04 0.000E+00 + + total cpu time spent up to now is 3568.3 secs + + total energy = -1462.63434984 Ry + estimated scf accuracy < 0.00000157 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.37E-09, avg # of iterations = 13.0 + + negative rho (up, down): 3.543E-04 0.000E+00 + + total cpu time spent up to now is 3590.8 secs + + total energy = -1462.63435083 Ry + estimated scf accuracy < 0.00000175 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.37E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.927E-04 0.000E+00 + + total cpu time spent up to now is 3609.4 secs + + total energy = -1462.63435090 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.06E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.329E-04 0.000E+00 + + total cpu time spent up to now is 3630.2 secs + + total energy = -1462.63435117 Ry + estimated scf accuracy < 0.00000095 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.06E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.512E-04 0.000E+00 + + total cpu time spent up to now is 3648.7 secs + + total energy = -1462.63435115 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.93E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.839E-04 0.000E+00 + + total cpu time spent up to now is 3667.8 secs + + total energy = -1462.63435117 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.881E-04 0.000E+00 + + total cpu time spent up to now is 3690.0 secs + + total energy = -1462.63435119 Ry + estimated scf accuracy < 0.00000023 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.905E-04 0.000E+00 + + total cpu time spent up to now is 3709.0 secs + + total energy = -1462.63435118 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.96E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.944E-04 0.000E+00 + + total cpu time spent up to now is 3729.3 secs + + total energy = -1462.63435120 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.96E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.991E-04 0.000E+00 + + total cpu time spent up to now is 3745.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.8808 -10.3631 -9.0591 -8.5278 -8.5278 -8.4266 -8.3386 -7.5491 + -7.5491 -7.1298 -7.1181 -6.7686 -6.7134 -6.7134 -6.4725 -6.4347 + -6.0764 -6.0764 -5.4377 -5.1748 -5.0327 -5.0327 -4.9082 -4.8464 + -4.4804 -4.4804 -3.8611 -3.8124 -2.9310 -2.8257 -2.8257 -2.8128 + -2.5929 -2.4929 -2.4929 -2.1503 -2.0343 -1.8742 -1.8742 -1.7572 + -1.4452 -1.4194 -1.3651 -1.3651 -1.2715 -1.2330 -1.0634 -1.0276 + -1.0276 -0.2469 -0.1796 -0.1796 -0.1596 -0.1305 0.0290 0.0290 + 0.0667 0.1939 0.2030 0.2191 0.2191 0.3572 0.4685 0.4685 + 0.6185 0.8161 1.1139 1.1139 + + the Fermi energy is 0.1726 ev + +! total energy = -1462.63435119 Ry + total all-electron energy = -17632.621381 Ry + estimated scf accuracy < 9.9E-09 Ry + smearing contrib. (-TS) = -0.12757114 Ry + internal energy E=F+TS = -1462.50678005 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1763.27418746 Ry + hartree contribution = 911.43607032 Ry + xc contribution = -99.22064931 Ry + ewald contribution = 746.51483184 Ry + one-center paw contrib. = -1257.96284544 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 4.991E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00312487 0.00312487 0.02099064 + atom 2 type 1 force = 0.00414604 0.00000000 0.02348427 + atom 3 type 1 force = -0.00312487 -0.00312487 0.02099064 + atom 4 type 1 force = 0.00312487 0.00312487 0.02099064 + atom 5 type 1 force = -0.00414604 0.00000000 0.02348427 + atom 6 type 1 force = 0.00312487 -0.00312487 0.02099064 + atom 7 type 1 force = 0.00000000 -0.00414604 0.02348427 + atom 8 type 1 force = 0.00000000 0.00000000 0.01911321 + atom 9 type 1 force = 0.00000000 0.00414604 0.02348427 + atom 10 type 1 force = 0.00000000 0.00179511 -0.00710808 + atom 11 type 1 force = -0.00000000 -0.00179511 -0.00710808 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01600326 + atom 13 type 1 force = -0.00653457 -0.00653457 -0.01013962 + atom 14 type 1 force = -0.00653457 0.00653457 -0.01013962 + atom 15 type 1 force = 0.00179511 -0.00000000 -0.00710808 + atom 16 type 1 force = 0.00653457 -0.00653457 -0.01013962 + atom 17 type 1 force = 0.00653457 0.00653457 -0.01013962 + atom 18 type 1 force = -0.00179511 0.00000000 -0.00710808 + atom 19 type 1 force = -0.00016416 0.00016416 -0.00772639 + atom 20 type 1 force = 0.00201844 -0.00000000 -0.01154089 + atom 21 type 1 force = -0.00016416 -0.00016416 -0.00772639 + atom 22 type 1 force = 0.00016416 0.00016416 -0.00772639 + atom 23 type 1 force = -0.00201844 0.00000000 -0.01154089 + atom 24 type 1 force = 0.00016416 -0.00016416 -0.00772639 + atom 25 type 1 force = -0.00000000 -0.00201844 -0.01154089 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00253061 + atom 27 type 1 force = 0.00000000 0.00201844 -0.01154089 + atom 28 type 1 force = 0.00000000 -0.00222706 -0.00398292 + atom 29 type 1 force = 0.00000000 0.00222706 -0.00398292 + atom 30 type 1 force = 0.00000000 0.00000000 0.00117327 + atom 31 type 1 force = -0.00043175 -0.00043175 -0.00317870 + atom 32 type 1 force = -0.00043175 0.00043175 -0.00317870 + atom 33 type 1 force = -0.00222706 0.00000000 -0.00398292 + atom 34 type 1 force = 0.00043175 -0.00043175 -0.00317870 + atom 35 type 1 force = 0.00043175 0.00043175 -0.00317870 + atom 36 type 1 force = 0.00222706 0.00000000 -0.00398292 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00494589 + + Total force = 0.030749 Total SCF correction = 0.000138 + Energy error = 3.9E-03 Ry + Gradient error = 1.2E-02 Ry/Bohr + + number of scf cycles = 12 + number of bfgs steps = 11 + + energy old = -1462.6304878570 Ry + energy new = -1462.6343511912 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0907326091 bohr + new conv_thr = 0.0000000115 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999952 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999952 0.0000000000 0 0 0 +Al 1.9999999952 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999952 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999952 1.9999999952 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999940 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999940 0.7071067673 0 0 0 +Al 2.4999999940 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999940 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999940 2.4999999940 0.7071067673 0 0 0 +Al -0.0060143487 0.0060143487 1.4172019902 +Al -0.0018766821 0.9999999976 1.4392269806 +Al -0.0060143487 1.9939856466 1.4171983945 +Al 1.0060143462 0.0060143487 1.4171983945 +Al 1.0018766796 0.9999999976 1.4392260219 +Al 1.0060143462 1.9939856466 1.4171974358 +Al 1.9999999952 0.0018766821 1.4392269806 +Al 1.9999999952 0.9999999976 1.3934754448 +Al 1.9999999952 1.9981233132 1.4392260219 +Al 0.4999999988 0.5026449472 2.0860389556 +Al 0.4999999988 1.4973550480 2.0860377676 +Al 0.4999999988 2.4999999940 2.0241582133 +Al 1.5023316041 0.5023316065 2.0576957036 +Al 1.5023316041 1.4976683888 2.0576979611 +Al 1.5026449449 2.4999999940 2.0860377676 +Al 2.4976683864 0.5023316065 2.0576968916 +Al 2.4976683864 1.4976683888 2.0576957036 +Al 2.4973550456 2.4999999940 2.0860389556 +O 1.9999999999 1.0000000000 2.2520316881 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.906E-04 0.000E+00 + + total cpu time spent up to now is 3767.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 19.0 + + negative rho (up, down): 3.680E-04 0.000E+00 + + total cpu time spent up to now is 3795.1 secs + + total energy = -1462.63979439 Ry + estimated scf accuracy < 0.01205727 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.187E-04 0.000E+00 + + total cpu time spent up to now is 3813.3 secs + + total energy = -1462.63939098 Ry + estimated scf accuracy < 0.00340672 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.99E-06, avg # of iterations = 3.0 + + negative rho (up, down): 1.819E-04 0.000E+00 + + total cpu time spent up to now is 3832.4 secs + + total energy = -1462.63977971 Ry + estimated scf accuracy < 0.00009416 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.26E-08, avg # of iterations = 14.0 + + negative rho (up, down): 1.938E-04 0.000E+00 + + total cpu time spent up to now is 3855.6 secs + + total energy = -1462.63986929 Ry + estimated scf accuracy < 0.00021415 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.26E-08, avg # of iterations = 1.0 + + negative rho (up, down): 2.424E-04 0.000E+00 + + total cpu time spent up to now is 3873.8 secs + + total energy = -1462.63984670 Ry + estimated scf accuracy < 0.00008265 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.25E-08, avg # of iterations = 5.0 + + negative rho (up, down): 2.476E-04 0.000E+00 + + total cpu time spent up to now is 3893.6 secs + + total energy = -1462.63986664 Ry + estimated scf accuracy < 0.00006837 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.00E-08, avg # of iterations = 1.0 + + negative rho (up, down): 2.648E-04 0.000E+00 + + total cpu time spent up to now is 3911.8 secs + + total energy = -1462.63986659 Ry + estimated scf accuracy < 0.00002262 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.98E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.288E-04 0.000E+00 + + total cpu time spent up to now is 3930.2 secs + + total energy = -1462.63986746 Ry + estimated scf accuracy < 0.00000553 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.85E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.663E-04 0.000E+00 + + total cpu time spent up to now is 3950.6 secs + + total energy = -1462.63986925 Ry + estimated scf accuracy < 0.00000091 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.95E-10, avg # of iterations = 9.0 + + negative rho (up, down): 3.909E-04 0.000E+00 + + total cpu time spent up to now is 3971.6 secs + + total energy = -1462.63986941 Ry + estimated scf accuracy < 0.00000180 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.95E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.575E-04 0.000E+00 + + total cpu time spent up to now is 3990.1 secs + + total energy = -1462.63986931 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.05E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.590E-04 0.000E+00 + + total cpu time spent up to now is 4010.1 secs + + total energy = -1462.63986950 Ry + estimated scf accuracy < 0.00000093 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.05E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.738E-04 0.000E+00 + + total cpu time spent up to now is 4028.6 secs + + total energy = -1462.63986945 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.34E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.895E-04 0.000E+00 + + total cpu time spent up to now is 4048.5 secs + + total energy = -1462.63986952 Ry + estimated scf accuracy < 0.00000039 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.34E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.957E-04 0.000E+00 + + total cpu time spent up to now is 4067.1 secs + + total energy = -1462.63986952 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.57E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.978E-04 0.000E+00 + + total cpu time spent up to now is 4086.9 secs + + total energy = -1462.63986953 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-11, avg # of iterations = 8.0 + + negative rho (up, down): 5.005E-04 0.000E+00 + + total cpu time spent up to now is 4104.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.9165 -10.3884 -9.0557 -8.5596 -8.5596 -8.4418 -8.3681 -7.5616 + -7.5616 -7.1213 -7.1182 -6.7591 -6.7330 -6.7330 -6.5025 -6.4716 + -6.0900 -6.0900 -5.4461 -5.1801 -5.0347 -5.0347 -4.9042 -4.8487 + -4.4776 -4.4776 -3.8644 -3.7998 -2.9381 -2.8244 -2.8244 -2.8130 + -2.6143 -2.5175 -2.5175 -2.1594 -2.0105 -1.8607 -1.8607 -1.7390 + -1.4444 -1.3891 -1.3797 -1.3797 -1.3099 -1.2560 -1.0583 -1.0253 + -1.0253 -0.2508 -0.1794 -0.1794 -0.1514 -0.1321 0.0264 0.0264 + 0.0848 0.1876 0.2214 0.2214 0.2260 0.3468 0.4754 0.4754 + 0.6533 0.8246 1.1165 1.1165 + + the Fermi energy is 0.1767 ev + +! total energy = -1462.63986953 Ry + total all-electron energy = -17632.626899 Ry + estimated scf accuracy < 5.7E-09 Ry + smearing contrib. (-TS) = -0.12769692 Ry + internal energy E=F+TS = -1462.51217261 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1774.99046406 Ry + hartree contribution = 917.31926409 Ry + xc contribution = -99.29339876 Ry + ewald contribution = 752.42658691 Ry + one-center paw contrib. = -1257.97416078 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 5.005E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00293856 0.00293856 0.02131228 + atom 2 type 1 force = 0.00429962 0.00000000 0.02389832 + atom 3 type 1 force = -0.00293856 -0.00293856 0.02131228 + atom 4 type 1 force = 0.00293856 0.00293856 0.02131228 + atom 5 type 1 force = -0.00429962 -0.00000000 0.02389832 + atom 6 type 1 force = 0.00293856 -0.00293856 0.02131228 + atom 7 type 1 force = 0.00000000 -0.00429962 0.02389832 + atom 8 type 1 force = 0.00000000 0.00000000 0.02002782 + atom 9 type 1 force = -0.00000000 0.00429962 0.02389832 + atom 10 type 1 force = 0.00000000 0.00135906 -0.00799717 + atom 11 type 1 force = -0.00000000 -0.00135906 -0.00799717 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01633455 + atom 13 type 1 force = -0.00643170 -0.00643170 -0.01058410 + atom 14 type 1 force = -0.00643170 0.00643170 -0.01058410 + atom 15 type 1 force = 0.00135906 -0.00000000 -0.00799717 + atom 16 type 1 force = 0.00643170 -0.00643170 -0.01058410 + atom 17 type 1 force = 0.00643170 0.00643170 -0.01058410 + atom 18 type 1 force = -0.00135906 -0.00000000 -0.00799717 + atom 19 type 1 force = 0.00086487 -0.00086487 -0.00872054 + atom 20 type 1 force = 0.00128540 -0.00000000 -0.01056627 + atom 21 type 1 force = 0.00086487 0.00086487 -0.00872054 + atom 22 type 1 force = -0.00086487 -0.00086487 -0.00872054 + atom 23 type 1 force = -0.00128540 0.00000000 -0.01056627 + atom 24 type 1 force = -0.00086487 0.00086487 -0.00872054 + atom 25 type 1 force = -0.00000000 -0.00128540 -0.01056627 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00355990 + atom 27 type 1 force = 0.00000000 0.00128540 -0.01056627 + atom 28 type 1 force = 0.00000000 -0.00072105 -0.00403652 + atom 29 type 1 force = 0.00000000 0.00072105 -0.00403652 + atom 30 type 1 force = 0.00000000 0.00000000 0.00134292 + atom 31 type 1 force = -0.00042452 -0.00042452 -0.00260417 + atom 32 type 1 force = -0.00042452 0.00042452 -0.00260417 + atom 33 type 1 force = -0.00072105 0.00000000 -0.00403652 + atom 34 type 1 force = 0.00042452 -0.00042452 -0.00260417 + atom 35 type 1 force = 0.00042452 0.00042452 -0.00260417 + atom 36 type 1 force = 0.00072105 0.00000000 -0.00403652 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00428362 + + Total force = 0.029867 Total SCF correction = 0.000105 + Energy error = 5.5E-03 Ry + Gradient error = 1.1E-02 Ry/Bohr + + number of scf cycles = 13 + number of bfgs steps = 12 + + energy old = -1462.6343511912 Ry + energy new = -1462.6398695349 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1360989136 bohr + new conv_thr = 0.0000000106 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999975 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999951 0.0000000000 0 0 0 +Al 0.9999999975 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999975 0.9999999975 0.0000000000 0 0 0 +Al 0.9999999975 1.9999999951 0.0000000000 0 0 0 +Al 1.9999999951 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999951 0.9999999975 0.0000000000 0 0 0 +Al 1.9999999951 1.9999999951 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067672 0 0 0 +Al 0.4999999988 1.4999999964 0.7071067672 0 0 0 +Al 0.4999999988 2.4999999939 0.7071067672 0 0 0 +Al 1.4999999964 0.4999999988 0.7071067672 0 0 0 +Al 1.4999999964 1.4999999964 0.7071067672 0 0 0 +Al 1.4999999964 2.4999999939 0.7071067672 0 0 0 +Al 2.4999999939 0.4999999988 0.7071067672 0 0 0 +Al 2.4999999939 1.4999999964 0.7071067672 0 0 0 +Al 2.4999999939 2.4999999939 0.7071067672 0 0 0 +Al -0.0069702365 0.0069702365 1.4051928181 +Al 0.0006385121 0.9999999975 1.4254123119 +Al -0.0069702365 1.9930297587 1.4051892224 +Al 1.0069702340 0.0069702365 1.4051892224 +Al 0.9993614854 0.9999999975 1.4254113532 +Al 1.0069702340 1.9930297587 1.4051882637 +Al 1.9999999951 -0.0006385121 1.4254123119 +Al 1.9999999951 0.9999999975 1.3843901416 +Al 1.9999999951 2.0006385072 1.4254113532 +Al 0.4999999988 0.5003525327 2.0713822945 +Al 0.4999999988 1.4996474625 2.0713811065 +Al 0.4999999988 2.4999999939 2.0074576209 +Al 1.5007359444 0.5007359467 2.0397153673 +Al 1.5007359444 1.4992640484 2.0397176248 +Al 1.5003525303 2.4999999939 2.0713811065 +Al 2.4992640459 0.5007359467 2.0397165553 +Al 2.4992640459 1.4992640484 2.0397153673 +Al 2.4996474600 2.4999999939 2.0713822945 +O 1.9999999998 0.9999999999 2.2268020785 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.788E-04 0.000E+00 + + total cpu time spent up to now is 4126.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 2.536E-04 0.000E+00 + + total cpu time spent up to now is 4156.1 secs + + total energy = -1462.64764718 Ry + estimated scf accuracy < 0.03351293 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.083E-04 0.000E+00 + + total cpu time spent up to now is 4174.3 secs + + total energy = -1462.64703356 Ry + estimated scf accuracy < 0.00806935 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.08E-06, avg # of iterations = 2.0 + + negative rho (up, down): 7.236E-05 0.000E+00 + + total cpu time spent up to now is 4192.8 secs + + total energy = -1462.64767216 Ry + estimated scf accuracy < 0.00043579 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-07, avg # of iterations = 12.0 + + negative rho (up, down): 9.225E-05 0.000E+00 + + total cpu time spent up to now is 4215.3 secs + + total energy = -1462.64799057 Ry + estimated scf accuracy < 0.00118357 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.428E-04 0.000E+00 + + total cpu time spent up to now is 4233.6 secs + + total energy = -1462.64792281 Ry + estimated scf accuracy < 0.00044647 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-07, avg # of iterations = 4.0 + + negative rho (up, down): 1.888E-04 0.000E+00 + + total cpu time spent up to now is 4252.8 secs + + total energy = -1462.64798163 Ry + estimated scf accuracy < 0.00001958 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 11.0 + + negative rho (up, down): 1.905E-04 0.000E+00 + + total cpu time spent up to now is 4275.7 secs + + total energy = -1462.64799575 Ry + estimated scf accuracy < 0.00014140 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 1.0 + + negative rho (up, down): 2.390E-04 0.000E+00 + + total cpu time spent up to now is 4293.9 secs + + total energy = -1462.64797544 Ry + estimated scf accuracy < 0.00009647 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 7.0 + + negative rho (up, down): 2.512E-04 0.000E+00 + + total cpu time spent up to now is 4314.6 secs + + total energy = -1462.64799240 Ry + estimated scf accuracy < 0.00002617 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.257E-04 0.000E+00 + + total cpu time spent up to now is 4332.8 secs + + total energy = -1462.64798733 Ry + estimated scf accuracy < 0.00001922 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-08, avg # of iterations = 6.0 + + negative rho (up, down): 3.782E-04 0.000E+00 + + total cpu time spent up to now is 4352.4 secs + + total energy = -1462.64799366 Ry + estimated scf accuracy < 0.00002015 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.69E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.530E-04 0.000E+00 + + total cpu time spent up to now is 4370.4 secs + + total energy = -1462.64799144 Ry + estimated scf accuracy < 0.00001650 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.652E-04 0.000E+00 + + total cpu time spent up to now is 4389.1 secs + + total energy = -1462.64799202 Ry + estimated scf accuracy < 0.00000175 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.719E-04 0.000E+00 + + total cpu time spent up to now is 4409.7 secs + + total energy = -1462.64799249 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-10, avg # of iterations = 15.0 + + negative rho (up, down): 4.769E-04 0.000E+00 + + total cpu time spent up to now is 4432.0 secs + + total energy = -1462.64799251 Ry + estimated scf accuracy < 0.00000070 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.840E-04 0.000E+00 + + total cpu time spent up to now is 4450.8 secs + + total energy = -1462.64799248 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.898E-04 0.000E+00 + + total cpu time spent up to now is 4470.8 secs + + total energy = -1462.64799252 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.45E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.919E-04 0.000E+00 + + total cpu time spent up to now is 4490.9 secs + + total energy = -1462.64799252 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.45E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.947E-04 0.000E+00 + + total cpu time spent up to now is 4509.5 secs + + total energy = -1462.64799251 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.45E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.965E-04 0.000E+00 + + total cpu time spent up to now is 4526.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -19.9711 -10.4282 -9.0485 -8.6059 -8.6059 -8.4726 -8.4132 -7.5827 + -7.5827 -7.1165 -7.1106 -6.7585 -6.7585 -6.7523 -6.5473 -6.5224 + -6.1117 -6.1117 -5.4612 -5.1824 -5.0343 -5.0343 -4.9007 -4.8528 + -4.4742 -4.4742 -3.8820 -3.7688 -2.9459 -2.8290 -2.8290 -2.8235 + -2.6507 -2.5503 -2.5503 -2.1712 -1.9762 -1.8411 -1.8411 -1.7116 + -1.4483 -1.4034 -1.4034 -1.3631 -1.3444 -1.2889 -1.0514 -1.0219 + -1.0219 -0.2597 -0.1812 -0.1812 -0.1408 -0.1312 0.0197 0.0197 + 0.1079 0.1833 0.2363 0.2363 0.2610 0.3311 0.4875 0.4875 + 0.7039 0.8338 1.1195 1.1195 + + the Fermi energy is 0.1835 ev + +! total energy = -1462.64799252 Ry + total all-electron energy = -17632.635022 Ry + estimated scf accuracy < 1.3E-09 Ry + smearing contrib. (-TS) = -0.12677173 Ry + internal energy E=F+TS = -1462.52122079 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1792.94058925 Ry + hartree contribution = 926.33114767 Ry + xc contribution = -99.40571820 Ry + ewald contribution = 761.48634016 Ry + one-center paw contrib. = -1257.99240117 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 4.965E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00258705 0.00258705 0.02170417 + atom 2 type 1 force = 0.00455212 -0.00000000 0.02457424 + atom 3 type 1 force = -0.00258705 -0.00258705 0.02170417 + atom 4 type 1 force = 0.00258705 0.00258705 0.02170417 + atom 5 type 1 force = -0.00455212 0.00000000 0.02457424 + atom 6 type 1 force = 0.00258705 -0.00258705 0.02170417 + atom 7 type 1 force = 0.00000000 -0.00455212 0.02457424 + atom 8 type 1 force = 0.00000000 0.00000000 0.02131156 + atom 9 type 1 force = -0.00000000 0.00455212 0.02457424 + atom 10 type 1 force = 0.00000000 0.00097678 -0.00952777 + atom 11 type 1 force = 0.00000000 -0.00097678 -0.00952777 + atom 12 type 1 force = 0.00000000 0.00000000 -0.01754135 + atom 13 type 1 force = -0.00624291 -0.00624291 -0.01137682 + atom 14 type 1 force = -0.00624291 0.00624291 -0.01137682 + atom 15 type 1 force = 0.00097678 0.00000000 -0.00952777 + atom 16 type 1 force = 0.00624291 -0.00624291 -0.01137682 + atom 17 type 1 force = 0.00624291 0.00624291 -0.01137682 + atom 18 type 1 force = -0.00097678 0.00000000 -0.00952777 + atom 19 type 1 force = 0.00163466 -0.00163466 -0.00907643 + atom 20 type 1 force = 0.00056080 0.00000000 -0.00955763 + atom 21 type 1 force = 0.00163466 0.00163466 -0.00907643 + atom 22 type 1 force = -0.00163466 -0.00163466 -0.00907643 + atom 23 type 1 force = -0.00056080 -0.00000000 -0.00955763 + atom 24 type 1 force = -0.00163466 0.00163466 -0.00907643 + atom 25 type 1 force = -0.00000000 -0.00056080 -0.00955763 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00433851 + atom 27 type 1 force = 0.00000000 0.00056080 -0.00955763 + atom 28 type 1 force = 0.00000000 0.00055208 -0.00422581 + atom 29 type 1 force = 0.00000000 -0.00055208 -0.00422581 + atom 30 type 1 force = 0.00000000 0.00000000 0.00162013 + atom 31 type 1 force = -0.00054706 -0.00054706 -0.00186141 + atom 32 type 1 force = -0.00054706 0.00054706 -0.00186141 + atom 33 type 1 force = 0.00055208 -0.00000000 -0.00422581 + atom 34 type 1 force = 0.00054706 -0.00054706 -0.00186141 + atom 35 type 1 force = 0.00054706 0.00054706 -0.00186141 + atom 36 type 1 force = -0.00055208 0.00000000 -0.00422581 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00366197 + + Total force = 0.029005 Total SCF correction = 0.000048 + Energy error = 8.1E-03 Ry + Gradient error = 9.6E-03 Ry/Bohr + + number of scf cycles = 14 + number of bfgs steps = 13 + + energy old = -1462.6398695349 Ry + energy new = -1462.6479925162 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2041483704 bohr + new conv_thr = 0.0000000096 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999974 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999949 0.0000000000 0 0 0 +Al 0.9999999974 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999974 0.9999999974 0.0000000000 0 0 0 +Al 0.9999999974 1.9999999949 0.0000000000 0 0 0 +Al 1.9999999949 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999949 0.9999999974 0.0000000000 0 0 0 +Al 1.9999999949 1.9999999949 0.0000000000 0 0 0 +Al 0.4999999987 0.4999999987 0.7071067672 0 0 0 +Al 0.4999999987 1.4999999962 0.7071067672 0 0 0 +Al 0.4999999987 2.4999999936 0.7071067672 0 0 0 +Al 1.4999999962 0.4999999987 0.7071067672 0 0 0 +Al 1.4999999962 1.4999999962 0.7071067672 0 0 0 +Al 1.4999999962 2.4999999936 0.7071067672 0 0 0 +Al 2.4999999936 0.4999999987 0.7071067672 0 0 0 +Al 2.4999999936 1.4999999962 0.7071067672 0 0 0 +Al 2.4999999936 2.4999999936 0.7071067672 0 0 0 +Al -0.0063983647 0.0063983647 1.3836141580 +Al 0.0032992508 0.9999999974 1.4041651828 +Al -0.0063983647 1.9936016302 1.3836105623 +Al 1.0063983621 0.0063983647 1.3836105623 +Al 0.9967007466 0.9999999974 1.4041642241 +Al 1.0063983621 1.9936016302 1.3836096036 +Al 1.9999999949 -0.0032992508 1.4041651828 +Al 1.9999999949 0.9999999974 1.3680232429 +Al 1.9999999949 2.0032992457 1.4041642241 +Al 0.4999999987 0.4995219889 2.0481585976 +Al 0.4999999987 1.5004780060 2.0481574096 +Al 0.4999999987 2.4999999936 1.9828531884 +Al 1.4981715706 0.4981715731 2.0131339510 +Al 1.4981715706 1.5018284218 2.0131362085 +Al 1.4995219864 2.4999999936 2.0481574096 +Al 2.5018284192 0.4981715731 2.0131351390 +Al 2.5018284192 1.5018284218 2.0131339510 +Al 2.5004780034 2.4999999936 2.0481585976 +O 1.9999999996 0.9999999998 2.1889576642 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.042E-04 0.000E+00 + + total cpu time spent up to now is 4548.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 1.262E-04 0.000E+00 + + total cpu time spent up to now is 4581.0 secs + + total energy = -1462.65783203 Ry + estimated scf accuracy < 0.09394567 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.24E-05, avg # of iterations = 1.0 + + negative rho (up, down): 3.311E-05 0.000E+00 + + total cpu time spent up to now is 4599.2 secs + + total energy = -1462.65808372 Ry + estimated scf accuracy < 0.01568812 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-05, avg # of iterations = 4.0 + + negative rho (up, down): 1.656E-05 0.000E+00 + + total cpu time spent up to now is 4618.3 secs + + total energy = -1462.65923300 Ry + estimated scf accuracy < 0.00137209 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-06, avg # of iterations = 13.0 + + negative rho (up, down): 2.769E-05 0.000E+00 + + total cpu time spent up to now is 4641.0 secs + + total energy = -1462.66001337 Ry + estimated scf accuracy < 0.00318899 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.910E-05 0.000E+00 + + total cpu time spent up to now is 4661.1 secs + + total energy = -1462.65998359 Ry + estimated scf accuracy < 0.00107187 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.40E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.524E-05 0.000E+00 + + total cpu time spent up to now is 4686.1 secs + + total energy = -1462.65994551 Ry + estimated scf accuracy < 0.00033765 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.96E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.113E-04 0.000E+00 + + total cpu time spent up to now is 4711.4 secs + + total energy = -1462.66005272 Ry + estimated scf accuracy < 0.00016972 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.49E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.241E-04 0.000E+00 + + total cpu time spent up to now is 4735.7 secs + + total energy = -1462.66002888 Ry + estimated scf accuracy < 0.00023001 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.49E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.665E-04 0.000E+00 + + total cpu time spent up to now is 4759.9 secs + + total energy = -1462.66002944 Ry + estimated scf accuracy < 0.00004530 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.97E-08, avg # of iterations = 8.0 + + negative rho (up, down): 2.029E-04 0.000E+00 + + total cpu time spent up to now is 4786.9 secs + + total energy = -1462.66003752 Ry + estimated scf accuracy < 0.00001445 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.27E-08, avg # of iterations = 6.0 + + negative rho (up, down): 2.632E-04 0.000E+00 + + total cpu time spent up to now is 4813.2 secs + + total energy = -1462.66004181 Ry + estimated scf accuracy < 0.00000140 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-09, avg # of iterations = 11.0 + + negative rho (up, down): 3.387E-04 0.000E+00 + + total cpu time spent up to now is 4844.2 secs + + total energy = -1462.66003858 Ry + estimated scf accuracy < 0.00004148 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-09, avg # of iterations = 11.0 + + negative rho (up, down): 3.725E-04 0.000E+00 + + total cpu time spent up to now is 4874.6 secs + + total energy = -1462.66004244 Ry + estimated scf accuracy < 0.00000095 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.30E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.574E-04 0.000E+00 + + total cpu time spent up to now is 4898.7 secs + + total energy = -1462.66004252 Ry + estimated scf accuracy < 0.00000062 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.40E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.780E-04 0.000E+00 + + total cpu time spent up to now is 4923.5 secs + + total energy = -1462.66004258 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.61E-11, avg # of iterations = 13.0 + + negative rho (up, down): 4.824E-04 0.000E+00 + + total cpu time spent up to now is 4951.4 secs + + total energy = -1462.66004259 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.63E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.930E-04 0.000E+00 + + total cpu time spent up to now is 4972.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.0463 -10.4928 -9.0346 -8.6732 -8.6732 -8.5329 -8.4833 -7.6168 + -7.6168 -7.1099 -7.0978 -6.7899 -6.7899 -6.7603 -6.6076 -6.5925 + -6.1454 -6.1454 -5.4859 -5.1774 -5.0283 -5.0283 -4.8984 -4.8599 + -4.4687 -4.4687 -3.9128 -3.7170 -2.9525 -2.8573 -2.8499 -2.8499 + -2.7140 -2.5903 -2.5903 -2.1862 -1.9270 -1.8140 -1.8140 -1.6686 + -1.4751 -1.4444 -1.4444 -1.4378 -1.3239 -1.2791 -1.0425 -1.0159 + -1.0159 -0.2830 -0.1959 -0.1959 -0.1270 -0.1251 0.0146 0.0146 + 0.1289 0.1873 0.2765 0.2765 0.3136 0.3156 0.5089 0.5089 + 0.7763 0.8425 1.1235 1.1235 + + the Fermi energy is 0.1942 ev + +! total energy = -1462.66004260 Ry + total all-electron energy = -17632.647072 Ry + estimated scf accuracy < 7.1E-09 Ry + smearing contrib. (-TS) = -0.12230492 Ry + internal energy E=F+TS = -1462.53773768 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1820.64925204 Ry + hartree contribution = 940.24466946 Ry + xc contribution = -99.58185990 Ry + ewald contribution = 775.47159498 Ry + one-center paw contrib. = -1258.02289018 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 4.930E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00192829 0.00192829 0.02214403 + atom 2 type 1 force = 0.00494262 -0.00000000 0.02568028 + atom 3 type 1 force = -0.00192829 -0.00192829 0.02214403 + atom 4 type 1 force = 0.00192829 0.00192829 0.02214403 + atom 5 type 1 force = -0.00494262 -0.00000000 0.02568028 + atom 6 type 1 force = 0.00192829 -0.00192829 0.02214403 + atom 7 type 1 force = -0.00000000 -0.00494262 0.02568028 + atom 8 type 1 force = 0.00000000 0.00000000 0.02307998 + atom 9 type 1 force = 0.00000000 0.00494262 0.02568028 + atom 10 type 1 force = 0.00000000 0.00099581 -0.01251786 + atom 11 type 1 force = -0.00000000 -0.00099581 -0.01251786 + atom 12 type 1 force = 0.00000000 0.00000000 -0.02110757 + atom 13 type 1 force = -0.00584020 -0.00584020 -0.01297861 + atom 14 type 1 force = -0.00584020 0.00584020 -0.01297861 + atom 15 type 1 force = 0.00099581 -0.00000000 -0.01251786 + atom 16 type 1 force = 0.00584020 -0.00584020 -0.01297861 + atom 17 type 1 force = 0.00584020 0.00584020 -0.01297861 + atom 18 type 1 force = -0.00099581 0.00000000 -0.01251786 + atom 19 type 1 force = 0.00145301 -0.00145301 -0.00711975 + atom 20 type 1 force = 0.00013207 0.00000000 -0.00848037 + atom 21 type 1 force = 0.00145301 0.00145301 -0.00711975 + atom 22 type 1 force = -0.00145301 -0.00145301 -0.00711975 + atom 23 type 1 force = -0.00013207 -0.00000000 -0.00848037 + atom 24 type 1 force = -0.00145301 0.00145301 -0.00711975 + atom 25 type 1 force = 0.00000000 -0.00013207 -0.00848037 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00371772 + atom 27 type 1 force = 0.00000000 0.00013207 -0.00848037 + atom 28 type 1 force = 0.00000000 0.00092949 -0.00474839 + atom 29 type 1 force = 0.00000000 -0.00092949 -0.00474839 + atom 30 type 1 force = 0.00000000 0.00000000 0.00198719 + atom 31 type 1 force = -0.00084092 -0.00084092 -0.00112318 + atom 32 type 1 force = -0.00084092 0.00084092 -0.00112318 + atom 33 type 1 force = 0.00092949 -0.00000000 -0.00474839 + atom 34 type 1 force = 0.00084092 -0.00084092 -0.00112318 + atom 35 type 1 force = 0.00084092 0.00084092 -0.00112318 + atom 36 type 1 force = -0.00092949 0.00000000 -0.00474839 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00366652 + + Total force = 0.025356 Total SCF correction = 0.000098 + Energy error = 1.2E-02 Ry + Gradient error = 8.5E-03 Ry/Bohr + + number of scf cycles = 15 + number of bfgs steps = 14 + + energy old = -1462.6479925162 Ry + energy new = -1462.6600425955 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.3062225556 bohr + new conv_thr = 0.0000000085 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999972 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999945 0.0000000000 0 0 0 +Al 0.9999999972 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999972 0.9999999972 0.0000000000 0 0 0 +Al 0.9999999972 1.9999999945 0.0000000000 0 0 0 +Al 1.9999999945 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999945 0.9999999972 0.0000000000 0 0 0 +Al 1.9999999945 1.9999999945 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999959 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999931 0.7071067670 0 0 0 +Al 1.4999999959 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999959 1.4999999959 0.7071067670 0 0 0 +Al 1.4999999959 2.4999999931 0.7071067670 0 0 0 +Al 2.4999999931 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999931 1.4999999959 0.7071067670 0 0 0 +Al 2.4999999931 2.4999999931 0.7071067670 0 0 0 +Al -0.0054151694 0.0054151694 1.3515764491 +Al 0.0070424168 0.9999999972 1.3726122305 +Al -0.0054151694 1.9945848252 1.3515728534 +Al 1.0054151666 0.0054151694 1.3515728534 +Al 0.9929575804 0.9999999972 1.3726112718 +Al 1.0054151666 1.9945848252 1.3515718947 +Al 1.9999999945 -0.0070424168 1.3726122305 +Al 1.9999999945 0.9999999972 1.3434399251 +Al 1.9999999945 2.0070424113 1.3726112718 +Al 0.4999999986 0.4986421760 2.0130443570 +Al 0.4999999986 1.5013578185 2.0130431690 +Al 0.4999999986 2.4999999931 1.9461220824 +Al 1.4942228546 0.4942228573 1.9735558053 +Al 1.4942228546 1.5057771372 1.9735580628 +Al 1.4986421733 2.4999999931 2.0130431690 +Al 2.5057771344 0.4942228573 1.9735569933 +Al 2.5057771344 1.5057771372 1.9735558053 +Al 2.5013578157 2.4999999931 2.0130443570 +O 1.9999999992 0.9999999996 2.1321910426 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.738E-04 0.000E+00 + + total cpu time spent up to now is 4999.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 1.248E-04 0.000E+00 + + total cpu time spent up to now is 5046.6 secs + + total energy = -1462.67008868 Ry + estimated scf accuracy < 0.21155201 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.280E-05 0.000E+00 + + total cpu time spent up to now is 5071.4 secs + + total energy = -1462.66916055 Ry + estimated scf accuracy < 0.04100372 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.60E-05, avg # of iterations = 2.0 + + negative rho (up, down): 2.790E-06 0.000E+00 + + total cpu time spent up to now is 5095.5 secs + + total energy = -1462.67157366 Ry + estimated scf accuracy < 0.00493742 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.33E-06, avg # of iterations = 7.0 + + negative rho (up, down): 5.782E-06 0.000E+00 + + total cpu time spent up to now is 5125.5 secs + + total energy = -1462.67381049 Ry + estimated scf accuracy < 0.00829426 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.33E-06, avg # of iterations = 1.0 + + negative rho (up, down): 6.967E-06 0.000E+00 + + total cpu time spent up to now is 5150.1 secs + + total energy = -1462.67397281 Ry + estimated scf accuracy < 0.00260770 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.508E-05 0.000E+00 + + total cpu time spent up to now is 5174.1 secs + + total energy = -1462.67364049 Ry + estimated scf accuracy < 0.00168400 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-06, avg # of iterations = 4.0 + + negative rho (up, down): 4.092E-05 0.000E+00 + + total cpu time spent up to now is 5199.8 secs + + total energy = -1462.67397798 Ry + estimated scf accuracy < 0.00022364 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-07, avg # of iterations = 5.0 + + negative rho (up, down): 4.104E-05 0.000E+00 + + total cpu time spent up to now is 5226.2 secs + + total energy = -1462.67399180 Ry + estimated scf accuracy < 0.00070205 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.797E-05 0.000E+00 + + total cpu time spent up to now is 5249.8 secs + + total energy = -1462.67393031 Ry + estimated scf accuracy < 0.00050563 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-07, avg # of iterations = 2.0 + + negative rho (up, down): 8.126E-05 0.000E+00 + + total cpu time spent up to now is 5275.9 secs + + total energy = -1462.67395451 Ry + estimated scf accuracy < 0.00003977 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.49E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.102E-04 0.000E+00 + + total cpu time spent up to now is 5303.7 secs + + total energy = -1462.67396202 Ry + estimated scf accuracy < 0.00001207 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-08, avg # of iterations = 9.0 + + negative rho (up, down): 2.385E-04 0.000E+00 + + total cpu time spent up to now is 5330.2 secs + + total energy = -1462.67396985 Ry + estimated scf accuracy < 0.00000634 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-09, avg # of iterations = 8.0 + + negative rho (up, down): 2.532E-04 0.000E+00 + + total cpu time spent up to now is 5359.2 secs + + total energy = -1462.67396797 Ry + estimated scf accuracy < 0.00009767 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.008E-04 0.000E+00 + + total cpu time spent up to now is 5385.2 secs + + total energy = -1462.67396613 Ry + estimated scf accuracy < 0.00002829 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.748E-04 0.000E+00 + + total cpu time spent up to now is 5413.1 secs + + total energy = -1462.67396984 Ry + estimated scf accuracy < 0.00000160 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.40E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.570E-04 0.000E+00 + + total cpu time spent up to now is 5438.3 secs + + total energy = -1462.67396996 Ry + estimated scf accuracy < 0.00000051 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.43E-10, avg # of iterations = 10.0 + + negative rho (up, down): 4.690E-04 0.000E+00 + + total cpu time spent up to now is 5464.7 secs + + total energy = -1462.67397006 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-10, avg # of iterations = 6.0 + + negative rho (up, down): 4.859E-04 0.000E+00 + + total cpu time spent up to now is 5491.5 secs + + total energy = -1462.67397005 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.846E-04 0.000E+00 + + total cpu time spent up to now is 5513.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.1639 -10.5936 -9.0159 -8.7790 -8.7790 -8.6255 -8.5928 -7.6725 + -7.6725 -7.1031 -7.0802 -6.8396 -6.8396 -6.8111 -6.7028 -6.6547 + -6.1923 -6.1923 -5.5309 -5.1720 -5.0180 -5.0180 -4.8912 -4.8629 + -4.4576 -4.4576 -3.9587 -3.6383 -2.9562 -2.9160 -2.8993 -2.8993 + -2.8150 -2.6327 -2.6327 -2.2054 -1.8544 -1.7815 -1.7815 -1.5978 + -1.5648 -1.5571 -1.5114 -1.5114 -1.3348 -1.1820 -1.0309 -1.0007 + -1.0007 -0.3442 -0.2547 -0.2547 -0.1179 -0.1077 0.0275 0.0275 + 0.1255 0.2127 0.3281 0.3514 0.3514 0.4045 0.5490 0.5490 + 0.8624 0.8744 1.1332 1.1332 + + the Fermi energy is 0.2098 ev + +! total energy = -1462.67397006 Ry + total all-electron energy = -17632.660999 Ry + estimated scf accuracy < 5.1E-09 Ry + smearing contrib. (-TS) = -0.10621249 Ry + internal energy E=F+TS = -1462.56775757 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1862.47862829 Ry + hartree contribution = 961.24860264 Ry + xc contribution = -99.86608609 Ry + ewald contribution = 796.60570984 Ry + one-center paw contrib. = -1258.07735566 Ry + + convergence has been achieved in 19 iterations + + negative rho (up, down): 4.846E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00076096 0.00076096 0.02273897 + atom 2 type 1 force = 0.00543667 0.00000000 0.02734915 + atom 3 type 1 force = -0.00076096 -0.00076096 0.02273897 + atom 4 type 1 force = 0.00076096 0.00076096 0.02273897 + atom 5 type 1 force = -0.00543667 -0.00000000 0.02734915 + atom 6 type 1 force = 0.00076096 -0.00076096 0.02273897 + atom 7 type 1 force = -0.00000000 -0.00543667 0.02734915 + atom 8 type 1 force = 0.00000000 0.00000000 0.02561040 + atom 9 type 1 force = 0.00000000 0.00543667 0.02734915 + atom 10 type 1 force = -0.00000000 0.00121723 -0.01892966 + atom 11 type 1 force = 0.00000000 -0.00121723 -0.01892966 + atom 12 type 1 force = 0.00000000 0.00000000 -0.02845423 + atom 13 type 1 force = -0.00477065 -0.00477065 -0.01635245 + atom 14 type 1 force = -0.00477065 0.00477065 -0.01635245 + atom 15 type 1 force = 0.00121723 0.00000000 -0.01892966 + atom 16 type 1 force = 0.00477065 -0.00477065 -0.01635245 + atom 17 type 1 force = 0.00477065 0.00477065 -0.01635245 + atom 18 type 1 force = -0.00121723 0.00000000 -0.01892966 + atom 19 type 1 force = 0.00125629 -0.00125629 -0.00255567 + atom 20 type 1 force = -0.00035136 0.00000000 -0.00561906 + atom 21 type 1 force = 0.00125629 0.00125629 -0.00255567 + atom 22 type 1 force = -0.00125629 -0.00125629 -0.00255567 + atom 23 type 1 force = 0.00035136 -0.00000000 -0.00561906 + atom 24 type 1 force = -0.00125629 0.00125629 -0.00255567 + atom 25 type 1 force = 0.00000000 0.00035136 -0.00561906 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00206015 + atom 27 type 1 force = -0.00000000 -0.00035136 -0.00561906 + atom 28 type 1 force = 0.00000000 0.00136263 -0.00537199 + atom 29 type 1 force = -0.00000000 -0.00136263 -0.00537199 + atom 30 type 1 force = 0.00000000 0.00000000 0.00296546 + atom 31 type 1 force = -0.00127275 -0.00127275 0.00027871 + atom 32 type 1 force = -0.00127275 0.00127275 0.00027871 + atom 33 type 1 force = 0.00136263 -0.00000000 -0.00537199 + atom 34 type 1 force = 0.00127275 -0.00127275 0.00027871 + atom 35 type 1 force = 0.00127275 0.00127275 0.00027871 + atom 36 type 1 force = -0.00136263 0.00000000 -0.00537199 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00421350 + + Total force = 0.018234 Total SCF correction = 0.000049 + Energy error = 1.4E-02 Ry + Gradient error = 5.6E-03 Ry/Bohr + + number of scf cycles = 16 + number of bfgs steps = 15 + + energy old = -1462.6600425955 Ry + energy new = -1462.6739700573 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2309573373 bohr + new conv_thr = 0.0000000056 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999971 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999971 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999971 0.9999999971 0.0000000000 0 0 0 +Al 0.9999999971 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999971 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al -0.0042229441 0.0042229441 1.3315921905 +Al 0.0087453512 0.9999999971 1.3525016251 +Al -0.0042229441 1.9957770501 1.3315885948 +Al 1.0042229412 0.0042229441 1.3315885948 +Al 0.9912546459 0.9999999971 1.3525006664 +Al 1.0042229412 1.9957770501 1.3315876361 +Al 1.9999999942 -0.0087453512 1.3525016251 +Al 1.9999999942 0.9999999971 1.3263056940 +Al 1.9999999942 2.0087453454 1.3525006664 +Al 0.4999999985 0.4994260015 1.9861906239 +Al 0.4999999985 1.5005739927 1.9861894359 +Al 0.4999999985 2.4999999927 1.9200535279 +Al 1.4911968521 0.4911968550 1.9461853608 +Al 1.4911968521 1.5088031392 1.9461876183 +Al 1.4994259986 2.4999999927 1.9861894359 +Al 2.5088031363 0.4911968550 1.9461865488 +Al 2.5088031363 1.5088031392 1.9461853608 +Al 2.5005739898 2.4999999927 1.9861906239 +O 1.9999999989 0.9999999995 2.0893768622 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.115E-04 0.000E+00 + + total cpu time spent up to now is 5540.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 2.355E-04 0.000E+00 + + total cpu time spent up to now is 5584.3 secs + + total energy = -1462.67841809 Ry + estimated scf accuracy < 0.08988980 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.89E-05, avg # of iterations = 1.0 + + negative rho (up, down): 5.620E-05 0.000E+00 + + total cpu time spent up to now is 5608.5 secs + + total energy = -1462.67705423 Ry + estimated scf accuracy < 0.02048949 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.483E-05 0.000E+00 + + total cpu time spent up to now is 5633.9 secs + + total energy = -1462.67846100 Ry + estimated scf accuracy < 0.00186021 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-06, avg # of iterations = 13.0 + + negative rho (up, down): 2.367E-05 0.000E+00 + + total cpu time spent up to now is 5663.9 secs + + total energy = -1462.67950510 Ry + estimated scf accuracy < 0.00305751 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-06, avg # of iterations = 1.0 + + negative rho (up, down): 2.945E-05 0.000E+00 + + total cpu time spent up to now is 5688.4 secs + + total energy = -1462.67943633 Ry + estimated scf accuracy < 0.00121123 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-06, avg # of iterations = 2.0 + + negative rho (up, down): 5.343E-05 0.000E+00 + + total cpu time spent up to now is 5713.7 secs + + total energy = -1462.67941011 Ry + estimated scf accuracy < 0.00027881 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.45E-07, avg # of iterations = 5.0 + + negative rho (up, down): 6.544E-05 0.000E+00 + + total cpu time spent up to now is 5741.0 secs + + total energy = -1462.67951925 Ry + estimated scf accuracy < 0.00018484 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.62E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.203E-04 0.000E+00 + + total cpu time spent up to now is 5766.1 secs + + total energy = -1462.67949269 Ry + estimated scf accuracy < 0.00017961 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.713E-04 0.000E+00 + + total cpu time spent up to now is 5790.5 secs + + total energy = -1462.67950673 Ry + estimated scf accuracy < 0.00000830 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.28E-09, avg # of iterations = 11.0 + + negative rho (up, down): 1.723E-04 0.000E+00 + + total cpu time spent up to now is 5821.0 secs + + total energy = -1462.67951069 Ry + estimated scf accuracy < 0.00001216 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.28E-09, avg # of iterations = 1.0 + + negative rho (up, down): 2.343E-04 0.000E+00 + + total cpu time spent up to now is 5844.8 secs + + total energy = -1462.67951084 Ry + estimated scf accuracy < 0.00000374 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.28E-09, avg # of iterations = 9.0 + + negative rho (up, down): 3.217E-04 0.000E+00 + + total cpu time spent up to now is 5874.3 secs + + total energy = -1462.67951474 Ry + estimated scf accuracy < 0.00003734 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.28E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.909E-04 0.000E+00 + + total cpu time spent up to now is 5899.9 secs + + total energy = -1462.67951285 Ry + estimated scf accuracy < 0.00001959 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.28E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.246E-04 0.000E+00 + + total cpu time spent up to now is 5927.4 secs + + total energy = -1462.67951394 Ry + estimated scf accuracy < 0.00000064 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.62E-10, avg # of iterations = 13.0 + + negative rho (up, down): 4.390E-04 0.000E+00 + + total cpu time spent up to now is 5958.0 secs + + total energy = -1462.67951419 Ry + estimated scf accuracy < 0.00000186 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.62E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.645E-04 0.000E+00 + + total cpu time spent up to now is 5983.2 secs + + total energy = -1462.67951416 Ry + estimated scf accuracy < 0.00000047 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.10E-10, avg # of iterations = 4.0 + + negative rho (up, down): 4.791E-04 0.000E+00 + + total cpu time spent up to now is 6009.8 secs + + total energy = -1462.67951425 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.02E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.791E-04 0.000E+00 + + total cpu time spent up to now is 6037.5 secs + + total energy = -1462.67951425 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.02E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.803E-04 0.000E+00 + + total cpu time spent up to now is 6062.3 secs + + total energy = -1462.67951424 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.02E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.833E-04 0.000E+00 + + total cpu time spent up to now is 6084.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.2762 -10.6690 -9.0122 -8.8633 -8.8633 -8.6936 -8.6753 -7.7252 + -7.7252 -7.1061 -7.0771 -6.8874 -6.8845 -6.8845 -6.7843 -6.6482 + -6.2246 -6.2246 -5.5789 -5.1743 -5.0110 -5.0110 -4.8869 -4.8572 + -4.4528 -4.4528 -3.9960 -3.5818 -2.9678 -2.9537 -2.9536 -2.9511 + -2.8946 -2.6442 -2.6442 -2.2134 -1.8026 -1.7733 -1.7733 -1.6508 + -1.6481 -1.5552 -1.5552 -1.5411 -1.3334 -1.1230 -1.0241 -0.9886 + -0.9886 -0.4007 -0.3168 -0.3168 -0.1218 -0.1046 0.0488 0.0488 + 0.1062 0.2384 0.3649 0.4105 0.4105 0.4746 0.5839 0.5839 + 0.8827 0.9322 1.1441 1.1441 + + the Fermi energy is 0.2206 ev + +! total energy = -1462.67951424 Ry + total all-electron energy = -17632.666544 Ry + estimated scf accuracy < 2.8E-09 Ry + smearing contrib. (-TS) = -0.08857291 Ry + internal energy E=F+TS = -1462.59094133 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1892.82107162 Ry + hartree contribution = 976.47687537 Ry + xc contribution = -100.09046951 Ry + ewald contribution = 811.96739282 Ry + one-center paw contrib. = -1258.12366840 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 4.833E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00019498 -0.00019498 0.02309995 + atom 2 type 1 force = 0.00577374 -0.00000000 0.02862533 + atom 3 type 1 force = 0.00019498 0.00019498 0.02309995 + atom 4 type 1 force = -0.00019498 -0.00019498 0.02309995 + atom 5 type 1 force = -0.00577374 0.00000000 0.02862533 + atom 6 type 1 force = -0.00019498 0.00019498 0.02309995 + atom 7 type 1 force = -0.00000000 -0.00577374 0.02862533 + atom 8 type 1 force = 0.00000000 0.00000000 0.02711325 + atom 9 type 1 force = 0.00000000 0.00577374 0.02862533 + atom 10 type 1 force = 0.00000000 0.00154020 -0.02451260 + atom 11 type 1 force = -0.00000000 -0.00154020 -0.02451260 + atom 12 type 1 force = 0.00000000 0.00000000 -0.03519762 + atom 13 type 1 force = -0.00395973 -0.00395973 -0.01927196 + atom 14 type 1 force = -0.00395973 0.00395973 -0.01927196 + atom 15 type 1 force = 0.00154020 -0.00000000 -0.02451260 + atom 16 type 1 force = 0.00395973 -0.00395973 -0.01927196 + atom 17 type 1 force = 0.00395973 0.00395973 -0.01927196 + atom 18 type 1 force = -0.00154020 0.00000000 -0.02451260 + atom 19 type 1 force = 0.00066600 -0.00066600 0.00033156 + atom 20 type 1 force = -0.00029293 -0.00000000 -0.00431848 + atom 21 type 1 force = 0.00066600 0.00066600 0.00033156 + atom 22 type 1 force = -0.00066600 -0.00066600 0.00033156 + atom 23 type 1 force = 0.00029293 0.00000000 -0.00431848 + atom 24 type 1 force = -0.00066600 0.00066600 0.00033156 + atom 25 type 1 force = 0.00000000 0.00029293 -0.00431848 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00033403 + atom 27 type 1 force = 0.00000000 -0.00029293 -0.00431848 + atom 28 type 1 force = 0.00000000 0.00097744 -0.00440599 + atom 29 type 1 force = 0.00000000 -0.00097744 -0.00440599 + atom 30 type 1 force = 0.00000000 0.00000000 0.00585009 + atom 31 type 1 force = -0.00160988 -0.00160988 0.00190684 + atom 32 type 1 force = -0.00160988 0.00160988 0.00190684 + atom 33 type 1 force = 0.00097744 0.00000000 -0.00440599 + atom 34 type 1 force = 0.00160988 -0.00160988 0.00190684 + atom 35 type 1 force = 0.00160988 0.00160988 0.00190684 + atom 36 type 1 force = -0.00097744 0.00000000 -0.00440599 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00325027 + + Total force = 0.015511 Total SCF correction = 0.000081 + Energy error = 5.5E-03 Ry + Gradient error = 5.9E-03 Ry/Bohr + + number of scf cycles = 17 + number of bfgs steps = 16 + + energy old = -1462.6739700573 Ry + energy new = -1462.6795142444 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2991422117 bohr + new conv_thr = 0.0000000059 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999923 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999923 0.7071067668 0 0 0 +Al 2.4999999923 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999923 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999923 2.4999999923 0.7071067668 0 0 0 +Al -0.0031103398 0.0031103398 1.3008983442 +Al 0.0123181357 0.9999999969 1.3209539086 +Al -0.0031103398 1.9968896541 1.3008947485 +Al 1.0031103366 0.0031103398 1.3008947485 +Al 0.9876818612 0.9999999969 1.3209529499 +Al 1.0031103366 1.9968896541 1.3008937898 +Al 1.9999999938 -0.0123181357 1.3209539086 +Al 1.9999999938 0.9999999969 1.3025199539 +Al 1.9999999938 2.0123181295 1.3209529499 +Al 0.4999999984 0.4987946210 1.9511334429 +Al 0.4999999984 1.5012053728 1.9511322549 +Al 0.4999999984 2.4999999923 1.8860379133 +Al 1.4868850262 0.4868850293 1.9084579492 +Al 1.4868850262 1.5131149646 1.9084602067 +Al 1.4987946180 2.4999999923 1.9511322549 +Al 2.5131149614 0.4868850293 1.9084591372 +Al 2.5131149614 1.5131149646 1.9084579492 +Al 2.5012053697 2.4999999923 1.9511334429 +O 1.9999999985 0.9999999993 2.0339227736 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.062E-04 0.000E+00 + + total cpu time spent up to now is 6111.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 3.892E-04 0.000E+00 + + total cpu time spent up to now is 6158.6 secs + + total energy = -1462.67574466 Ry + estimated scf accuracy < 0.17830829 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.56E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.124E-04 0.000E+00 + + total cpu time spent up to now is 6183.2 secs + + total energy = -1462.67253892 Ry + estimated scf accuracy < 0.04263766 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.74E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.014E-05 0.000E+00 + + total cpu time spent up to now is 6209.0 secs + + total energy = -1462.67527911 Ry + estimated scf accuracy < 0.00464538 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.07E-06, avg # of iterations = 6.0 + + negative rho (up, down): 2.259E-05 0.000E+00 + + total cpu time spent up to now is 6238.9 secs + + total energy = -1462.67784355 Ry + estimated scf accuracy < 0.00798627 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.07E-06, avg # of iterations = 2.0 + + negative rho (up, down): 2.823E-05 0.000E+00 + + total cpu time spent up to now is 6264.0 secs + + total energy = -1462.67785802 Ry + estimated scf accuracy < 0.00274879 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-06, avg # of iterations = 2.0 + + negative rho (up, down): 6.067E-05 0.000E+00 + + total cpu time spent up to now is 6289.4 secs + + total energy = -1462.67767079 Ry + estimated scf accuracy < 0.00103130 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.05E-07, avg # of iterations = 9.0 + + negative rho (up, down): 7.344E-05 0.000E+00 + + total cpu time spent up to now is 6316.3 secs + + total energy = -1462.67793572 Ry + estimated scf accuracy < 0.00035842 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.14E-07, avg # of iterations = 2.0 + + negative rho (up, down): 9.160E-05 0.000E+00 + + total cpu time spent up to now is 6342.1 secs + + total energy = -1462.67791415 Ry + estimated scf accuracy < 0.00024942 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.19E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.380E-04 0.000E+00 + + total cpu time spent up to now is 6367.4 secs + + total energy = -1462.67793119 Ry + estimated scf accuracy < 0.00003111 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.73E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.534E-04 0.000E+00 + + total cpu time spent up to now is 6396.0 secs + + total energy = -1462.67793886 Ry + estimated scf accuracy < 0.00000581 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.10E-09, avg # of iterations = 6.0 + + negative rho (up, down): 2.086E-04 0.000E+00 + + total cpu time spent up to now is 6423.6 secs + + total energy = -1462.67794117 Ry + estimated scf accuracy < 0.00000274 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.332E-04 0.000E+00 + + total cpu time spent up to now is 6449.8 secs + + total energy = -1462.67794261 Ry + estimated scf accuracy < 0.00000632 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.41E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.267E-04 0.000E+00 + + total cpu time spent up to now is 6475.8 secs + + total energy = -1462.67794297 Ry + estimated scf accuracy < 0.00000095 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.32E-10, avg # of iterations = 7.0 + + negative rho (up, down): 3.268E-04 0.000E+00 + + total cpu time spent up to now is 6502.3 secs + + total energy = -1462.67794294 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.03E-10, avg # of iterations = 4.0 + + negative rho (up, down): 4.104E-04 0.000E+00 + + total cpu time spent up to now is 6529.3 secs + + total energy = -1462.67794341 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.17E-10, avg # of iterations = 10.0 + + negative rho (up, down): 4.637E-04 0.000E+00 + + total cpu time spent up to now is 6550.5 secs + + total energy = -1462.67794345 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.85E-11, avg # of iterations = 7.0 + + negative rho (up, down): 4.632E-04 0.000E+00 + + total cpu time spent up to now is 6571.1 secs + + total energy = -1462.67794346 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.699E-04 0.000E+00 + + total cpu time spent up to now is 6589.4 secs + + total energy = -1462.67794345 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-11, avg # of iterations = 7.0 + + negative rho (up, down): 4.778E-04 0.000E+00 + + total cpu time spent up to now is 6609.2 secs + + total energy = -1462.67794345 Ry + estimated scf accuracy < 8.3E-09 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.31E-12, avg # of iterations = 7.0 + + negative rho (up, down): 4.787E-04 0.000E+00 + + total cpu time spent up to now is 6626.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3978 -10.7916 -9.0159 -8.9887 -8.9887 -8.8097 -8.7891 -7.7926 + -7.7926 -7.1256 -7.0698 -6.9955 -6.9527 -6.9527 -6.9196 -6.6345 + -6.2712 -6.2712 -5.6453 -5.1826 -5.0076 -5.0076 -4.8850 -4.8564 + -4.4476 -4.4476 -4.0393 -3.5159 -3.0516 -3.0515 -3.0513 -3.0193 + -2.9555 -2.6631 -2.6631 -2.2333 -1.8055 -1.8055 -1.7969 -1.7964 + -1.7398 -1.5930 -1.5930 -1.4695 -1.3253 -1.0975 -0.9794 -0.9794 + -0.9690 -0.5081 -0.4327 -0.4327 -0.1268 -0.0953 0.0531 0.0824 + 0.0824 0.2743 0.4214 0.4746 0.4746 0.5693 0.6444 0.6444 + 0.9068 0.9778 1.1497 1.1497 + + the Fermi energy is 0.2306 ev + +! total energy = -1462.67794346 Ry + total all-electron energy = -17632.664973 Ry + estimated scf accuracy < 5.4E-10 Ry + smearing contrib. (-TS) = -0.06036403 Ry + internal energy E=F+TS = -1462.61757943 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1934.00339519 Ry + hartree contribution = 997.11794145 Ry + xc contribution = -100.40544634 Ry + ewald contribution = 832.86814880 Ry + one-center paw contrib. = -1258.19482815 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 4.787E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00151271 -0.00151271 0.02327020 + atom 2 type 1 force = 0.00611769 -0.00000000 0.02978106 + atom 3 type 1 force = 0.00151271 0.00151271 0.02327020 + atom 4 type 1 force = -0.00151271 -0.00151271 0.02327020 + atom 5 type 1 force = -0.00611769 0.00000000 0.02978106 + atom 6 type 1 force = -0.00151271 0.00151271 0.02327020 + atom 7 type 1 force = 0.00000000 -0.00611769 0.02978106 + atom 8 type 1 force = 0.00000000 0.00000000 0.02865970 + atom 9 type 1 force = 0.00000000 0.00611769 0.02978106 + atom 10 type 1 force = -0.00000000 0.00180638 -0.03625335 + atom 11 type 1 force = 0.00000000 -0.00180638 -0.03625335 + atom 12 type 1 force = 0.00000000 0.00000000 -0.04746833 + atom 13 type 1 force = -0.00194129 -0.00194129 -0.02560523 + atom 14 type 1 force = -0.00194129 0.00194129 -0.02560523 + atom 15 type 1 force = 0.00180638 0.00000000 -0.03625335 + atom 16 type 1 force = 0.00194129 -0.00194129 -0.02560523 + atom 17 type 1 force = 0.00194129 0.00194129 -0.02560523 + atom 18 type 1 force = -0.00180638 -0.00000000 -0.03625335 + atom 19 type 1 force = 0.00092136 -0.00092136 0.00834619 + atom 20 type 1 force = -0.00153100 0.00000000 0.00303377 + atom 21 type 1 force = 0.00092136 0.00092136 0.00834619 + atom 22 type 1 force = -0.00092136 -0.00092136 0.00834619 + atom 23 type 1 force = 0.00153100 0.00000000 0.00303377 + atom 24 type 1 force = -0.00092136 0.00092136 0.00834619 + atom 25 type 1 force = -0.00000000 0.00153100 0.00303377 + atom 26 type 1 force = 0.00000000 0.00000000 0.00105420 + atom 27 type 1 force = 0.00000000 -0.00153100 0.00303377 + atom 28 type 1 force = -0.00000000 0.00171108 -0.00375247 + atom 29 type 1 force = 0.00000000 -0.00171108 -0.00375247 + atom 30 type 1 force = 0.00000000 0.00000000 0.00760748 + atom 31 type 1 force = -0.00141330 -0.00141330 0.00414874 + atom 32 type 1 force = -0.00141330 0.00141330 0.00414874 + atom 33 type 1 force = 0.00171108 0.00000000 -0.00375247 + atom 34 type 1 force = 0.00141330 -0.00141330 0.00414874 + atom 35 type 1 force = 0.00141330 0.00141330 0.00414874 + atom 36 type 1 force = -0.00171108 -0.00000000 -0.00375247 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00172871 + + Total force = 0.023376 Total SCF correction = 0.000021 + Energy error = 1.6E-03 Ry + Gradient error = 8.3E-03 Ry/Bohr + + number of scf cycles = 18 + number of bfgs steps = 17 + + energy old = -1462.6795142444 Ry + energy new = -1462.6779434584 Ry + + CASE: energy _new > energy _old + + new trust radius = 0.1123306885 bohr + new conv_thr = 0.0000000059 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999941 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999941 0.0000000000 0 0 0 +Al 1.9999999941 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999941 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999941 1.9999999941 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999956 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999926 0.7071067669 0 0 0 +Al 1.4999999956 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999956 1.4999999956 0.7071067669 0 0 0 +Al 1.4999999956 2.4999999926 0.7071067669 0 0 0 +Al 2.4999999926 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999926 1.4999999956 0.7071067669 0 0 0 +Al 2.4999999926 2.4999999926 0.7071067669 0 0 0 +Al -0.0038051508 0.0038051508 1.3200663651 +Al 0.0100869651 0.9999999970 1.3406551635 +Al -0.0038051508 1.9961948433 1.3200627694 +Al 1.0038051478 0.0038051508 1.3200627694 +Al 0.9899130319 0.9999999970 1.3406542048 +Al 1.0038051478 1.9961948433 1.3200618107 +Al 1.9999999941 -0.0100869651 1.3406551635 +Al 1.9999999941 0.9999999970 1.3173739269 +Al 1.9999999941 2.0100869591 1.3406542048 +Al 0.4999999985 0.4991889122 1.9730263257 +Al 0.4999999985 1.5008110818 1.9730251377 +Al 0.4999999985 2.4999999926 1.9072803476 +Al 1.4895777213 0.4895777242 1.9320183661 +Al 1.4895777213 1.5104222698 1.9320206236 +Al 1.4991889093 2.4999999926 1.9730251377 +Al 2.5104222668 0.4895777242 1.9320195541 +Al 2.5104222668 1.5104222698 1.9320183661 +Al 2.5008110788 2.4999999926 1.9730263257 +O 1.9999999988 0.9999999994 2.0685533351 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.151E-04 0.000E+00 + + total cpu time spent up to now is 6648.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 19.0 + + negative rho (up, down): 5.764E-04 0.000E+00 + + total cpu time spent up to now is 6680.1 secs + + total energy = -1462.67900922 Ry + estimated scf accuracy < 0.08351489 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.33E-05, avg # of iterations = 1.0 + + negative rho (up, down): 1.126E-03 0.000E+00 + + total cpu time spent up to now is 6698.3 secs + + total energy = -1462.67814634 Ry + estimated scf accuracy < 0.01751105 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.882E-03 0.000E+00 + + total cpu time spent up to now is 6717.4 secs + + total energy = -1462.67952750 Ry + estimated scf accuracy < 0.00109398 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-07, avg # of iterations = 15.0 + + negative rho (up, down): 1.581E-03 0.000E+00 + + total cpu time spent up to now is 6741.6 secs + + total energy = -1462.68051512 Ry + estimated scf accuracy < 0.00494539 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.577E-03 0.000E+00 + + total cpu time spent up to now is 6760.4 secs + + total energy = -1462.68059722 Ry + estimated scf accuracy < 0.00181204 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.575E-03 0.000E+00 + + total cpu time spent up to now is 6779.0 secs + + total energy = -1462.68062282 Ry + estimated scf accuracy < 0.00172293 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.710E-03 0.000E+00 + + total cpu time spent up to now is 6797.3 secs + + total energy = -1462.68063555 Ry + estimated scf accuracy < 0.00181219 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.205E-03 0.000E+00 + + total cpu time spent up to now is 6815.8 secs + + total energy = -1462.68044198 Ry + estimated scf accuracy < 0.00184763 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.036E-03 0.000E+00 + + total cpu time spent up to now is 6839.1 secs + + total energy = -1462.68039788 Ry + estimated scf accuracy < 0.00040030 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.51E-07, avg # of iterations = 7.0 + + negative rho (up, down): 9.326E-04 0.000E+00 + + total cpu time spent up to now is 6870.4 secs + + total energy = -1462.68050088 Ry + estimated scf accuracy < 0.00025099 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.20E-07, avg # of iterations = 1.0 + + negative rho (up, down): 8.850E-04 0.000E+00 + + total cpu time spent up to now is 6897.3 secs + + total energy = -1462.68048208 Ry + estimated scf accuracy < 0.00015401 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.35E-07, avg # of iterations = 5.0 + + negative rho (up, down): 8.955E-04 0.000E+00 + + total cpu time spent up to now is 6926.4 secs + + total energy = -1462.68049115 Ry + estimated scf accuracy < 0.00001688 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.48E-08, avg # of iterations = 13.0 + + negative rho (up, down): 8.333E-04 0.000E+00 + + total cpu time spent up to now is 6959.0 secs + + total energy = -1462.68049469 Ry + estimated scf accuracy < 0.00000261 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-09, avg # of iterations = 8.0 + + negative rho (up, down): 7.356E-04 0.000E+00 + + total cpu time spent up to now is 6991.2 secs + + total energy = -1462.68049462 Ry + estimated scf accuracy < 0.00000416 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-09, avg # of iterations = 2.0 + + negative rho (up, down): 6.698E-04 0.000E+00 + + total cpu time spent up to now is 7019.9 secs + + total energy = -1462.68049463 Ry + estimated scf accuracy < 0.00000085 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.48E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.734E-04 0.000E+00 + + total cpu time spent up to now is 7049.2 secs + + total energy = -1462.68049446 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-10, avg # of iterations = 8.0 + + negative rho (up, down): 5.395E-04 0.000E+00 + + total cpu time spent up to now is 7081.9 secs + + total energy = -1462.68049447 Ry + estimated scf accuracy < 0.00000059 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-10, avg # of iterations = 3.0 + + negative rho (up, down): 5.079E-04 0.000E+00 + + total cpu time spent up to now is 7111.4 secs + + total energy = -1462.68049457 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.09E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.006E-04 0.000E+00 + + total cpu time spent up to now is 7131.5 secs + + total energy = -1462.68049457 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.12E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.898E-04 0.000E+00 + + total cpu time spent up to now is 7150.1 secs + + total energy = -1462.68049456 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.794E-04 0.000E+00 + + total cpu time spent up to now is 7167.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3207 -10.7126 -9.0109 -8.9080 -8.9080 -8.7291 -8.7231 -7.7490 + -7.7490 -7.1095 -7.0732 -6.9276 -6.9081 -6.9081 -6.8324 -6.6442 + -6.2415 -6.2415 -5.6019 -5.1761 -5.0089 -5.0089 -4.8854 -4.8568 + -4.4499 -4.4499 -4.0120 -3.5559 -2.9965 -2.9866 -2.9866 -2.9524 + -2.9388 -2.6520 -2.6520 -2.2206 -1.7783 -1.7778 -1.7778 -1.7017 + -1.7008 -1.5736 -1.5736 -1.5139 -1.3300 -1.1049 -1.0093 -0.9841 + -0.9841 -0.4375 -0.3568 -0.3568 -0.1225 -0.1001 0.0614 0.0614 + 0.0882 0.2520 0.3853 0.4367 0.4367 0.5100 0.6045 0.6045 + 0.8918 0.9527 1.1468 1.1468 + + the Fermi energy is 0.2248 ev + +! total energy = -1462.68049456 Ry + total all-electron energy = -17632.667524 Ry + estimated scf accuracy < 4.3E-09 Ry + smearing contrib. (-TS) = -0.07836875 Ry + internal energy E=F+TS = -1462.60212582 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1908.25778210 Ry + hartree contribution = 984.21916705 Ry + xc contribution = -100.20589382 Ry + ewald contribution = 819.79139818 Ry + one-center paw contrib. = -1258.14901513 Ry + + convergence has been achieved in 21 iterations + + negative rho (up, down): 4.794E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00068354 -0.00068354 0.02320507 + atom 2 type 1 force = 0.00590750 0.00000000 0.02910797 + atom 3 type 1 force = 0.00068354 0.00068354 0.02320507 + atom 4 type 1 force = -0.00068354 -0.00068354 0.02320507 + atom 5 type 1 force = -0.00590750 -0.00000000 0.02910797 + atom 6 type 1 force = -0.00068354 0.00068354 0.02320507 + atom 7 type 1 force = 0.00000000 -0.00590750 0.02910797 + atom 8 type 1 force = 0.00000000 0.00000000 0.02777047 + atom 9 type 1 force = -0.00000000 0.00590750 0.02910797 + atom 10 type 1 force = 0.00000000 0.00163383 -0.02844055 + atom 11 type 1 force = 0.00000000 -0.00163383 -0.02844055 + atom 12 type 1 force = 0.00000000 0.00000000 -0.03938353 + atom 13 type 1 force = -0.00327723 -0.00327723 -0.02135633 + atom 14 type 1 force = -0.00327723 0.00327723 -0.02135633 + atom 15 type 1 force = 0.00163383 -0.00000000 -0.02844055 + atom 16 type 1 force = 0.00327723 -0.00327723 -0.02135633 + atom 17 type 1 force = 0.00327723 0.00327723 -0.02135633 + atom 18 type 1 force = -0.00163383 0.00000000 -0.02844055 + atom 19 type 1 force = 0.00072857 -0.00072857 0.00302526 + atom 20 type 1 force = -0.00068446 0.00000000 -0.00190645 + atom 21 type 1 force = 0.00072857 0.00072857 0.00302526 + atom 22 type 1 force = -0.00072857 -0.00072857 0.00302526 + atom 23 type 1 force = 0.00068446 -0.00000000 -0.00190645 + atom 24 type 1 force = -0.00072857 0.00072857 0.00302526 + atom 25 type 1 force = 0.00000000 0.00068446 -0.00190645 + atom 26 type 1 force = 0.00000000 0.00000000 0.00033716 + atom 27 type 1 force = 0.00000000 -0.00068446 -0.00190645 + atom 28 type 1 force = 0.00000000 0.00123601 -0.00427507 + atom 29 type 1 force = 0.00000000 -0.00123601 -0.00427507 + atom 30 type 1 force = 0.00000000 0.00000000 0.00638931 + atom 31 type 1 force = -0.00157372 -0.00157372 0.00263316 + atom 32 type 1 force = -0.00157372 0.00157372 0.00263316 + atom 33 type 1 force = 0.00123601 -0.00000000 -0.00427507 + atom 34 type 1 force = 0.00157372 -0.00157372 0.00263316 + atom 35 type 1 force = 0.00157372 0.00157372 0.00263316 + atom 36 type 1 force = -0.00123601 0.00000000 -0.00427507 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00308559 + + Total force = 0.015313 Total SCF correction = 0.000050 + Energy error = 9.8E-04 Ry + Gradient error = 6.4E-03 Ry/Bohr + + number of scf cycles = 19 + number of bfgs steps = 17 + + energy old = -1462.6795142444 Ry + energy new = -1462.6804945639 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0110959527 bohr + new conv_thr = 0.0000000064 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999940 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999940 0.0000000000 0 0 0 +Al 1.9999999940 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999940 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999940 1.9999999940 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999956 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999925 0.7071067669 0 0 0 +Al 1.4999999956 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999956 1.4999999956 0.7071067669 0 0 0 +Al 1.4999999956 2.4999999925 0.7071067669 0 0 0 +Al 2.4999999925 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999925 1.4999999956 0.7071067669 0 0 0 +Al 2.4999999925 2.4999999925 0.7071067669 0 0 0 +Al -0.0034327444 0.0034327444 1.3201385327 +Al 0.0099413907 0.9999999970 1.3395433992 +Al -0.0034327444 1.9965672496 1.3201349370 +Al 1.0034327414 0.0034327444 1.3201349370 +Al 0.9900586063 0.9999999970 1.3395424405 +Al 1.0034327414 1.9965672496 1.3201339783 +Al 1.9999999940 -0.0099413907 1.3395433992 +Al 1.9999999940 0.9999999970 1.3171955529 +Al 1.9999999940 2.0099413847 1.3395424405 +Al 0.4999999985 0.4995962351 1.9719647101 +Al 0.4999999985 1.5004037589 1.9719635221 +Al 0.4999999985 2.4999999925 1.9093372822 +Al 1.4891063467 0.4891063496 1.9328738706 +Al 1.4891063467 1.5108936445 1.9328761281 +Al 1.4995962322 2.4999999925 1.9719635221 +Al 2.5108936414 0.4891063496 1.9328750586 +Al 2.5108936414 1.5108936445 1.9328738706 +Al 2.5004037559 2.4999999925 1.9719647101 +O 1.9999999987 0.9999999994 2.0683130643 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.796E-04 0.000E+00 + + total cpu time spent up to now is 7190.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.53E-09, avg # of iterations = 12.0 + + negative rho (up, down): 4.835E-04 0.000E+00 + + total cpu time spent up to now is 7223.2 secs + + total energy = -1462.68079911 Ry + estimated scf accuracy < 0.00004867 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.27E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.911E-04 0.000E+00 + + total cpu time spent up to now is 7241.5 secs + + total energy = -1462.68079521 Ry + estimated scf accuracy < 0.00001638 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-08, avg # of iterations = 6.0 + + negative rho (up, down): 4.910E-04 0.000E+00 + + total cpu time spent up to now is 7261.1 secs + + total energy = -1462.68079837 Ry + estimated scf accuracy < 0.00000148 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.911E-04 0.000E+00 + + total cpu time spent up to now is 7281.2 secs + + total energy = -1462.68079873 Ry + estimated scf accuracy < 0.00000181 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.907E-04 0.000E+00 + + total cpu time spent up to now is 7299.4 secs + + total energy = -1462.68079858 Ry + estimated scf accuracy < 0.00000196 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.30E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.898E-04 0.000E+00 + + total cpu time spent up to now is 7318.0 secs + + total energy = -1462.68079852 Ry + estimated scf accuracy < 0.00000076 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.65E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.893E-04 0.000E+00 + + total cpu time spent up to now is 7336.9 secs + + total energy = -1462.68079858 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.15E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.888E-04 0.000E+00 + + total cpu time spent up to now is 7356.7 secs + + total energy = -1462.68079859 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.50E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.866E-04 0.000E+00 + + total cpu time spent up to now is 7375.3 secs + + total energy = -1462.68079859 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.856E-04 0.000E+00 + + total cpu time spent up to now is 7394.5 secs + + total energy = -1462.68079860 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.838E-04 0.000E+00 + + total cpu time spent up to now is 7412.7 secs + + total energy = -1462.68079859 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.793E-04 0.000E+00 + + total cpu time spent up to now is 7428.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3118 -10.7131 -9.0113 -8.9057 -8.9057 -8.7268 -8.7263 -7.7443 + -7.7443 -7.1070 -7.0736 -6.9284 -6.9098 -6.9098 -6.8308 -6.6441 + -6.2399 -6.2399 -5.6000 -5.1761 -5.0088 -5.0088 -4.8868 -4.8581 + -4.4492 -4.4492 -4.0115 -3.5558 -2.9965 -2.9865 -2.9865 -2.9537 + -2.9396 -2.6528 -2.6528 -2.2216 -1.7780 -1.7775 -1.7775 -1.7028 + -1.7015 -1.5731 -1.5731 -1.5140 -1.3291 -1.1058 -1.0099 -0.9830 + -0.9830 -0.4349 -0.3586 -0.3586 -0.1227 -0.1002 0.0640 0.0640 + 0.0870 0.2499 0.3836 0.4380 0.4380 0.5110 0.6028 0.6028 + 0.8914 0.9503 1.1459 1.1459 + + the Fermi energy is 0.2248 ev + +! total energy = -1462.68079859 Ry + total all-electron energy = -17632.667828 Ry + estimated scf accuracy < 4.3E-09 Ry + smearing contrib. (-TS) = -0.07843228 Ry + internal energy E=F+TS = -1462.60236631 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1908.26691827 Ry + hartree contribution = 984.22297989 Ry + xc contribution = -100.20388013 Ry + ewald contribution = 819.79415307 Ry + one-center paw contrib. = -1258.14870087 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 4.793E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00066725 -0.00066725 0.02320305 + atom 2 type 1 force = 0.00590829 -0.00000000 0.02908675 + atom 3 type 1 force = 0.00066725 0.00066725 0.02320305 + atom 4 type 1 force = -0.00066725 -0.00066725 0.02320305 + atom 5 type 1 force = -0.00590829 0.00000000 0.02908675 + atom 6 type 1 force = -0.00066725 0.00066725 0.02320305 + atom 7 type 1 force = 0.00000000 -0.00590829 0.02908675 + atom 8 type 1 force = 0.00000000 0.00000000 0.02767773 + atom 9 type 1 force = -0.00000000 0.00590829 0.02908675 + atom 10 type 1 force = 0.00000000 0.00137191 -0.02858518 + atom 11 type 1 force = 0.00000000 -0.00137191 -0.02858518 + atom 12 type 1 force = 0.00000000 0.00000000 -0.03962748 + atom 13 type 1 force = -0.00333271 -0.00333271 -0.02137965 + atom 14 type 1 force = -0.00333271 0.00333271 -0.02137965 + atom 15 type 1 force = 0.00137191 -0.00000000 -0.02858518 + atom 16 type 1 force = 0.00333271 -0.00333271 -0.02137965 + atom 17 type 1 force = 0.00333271 0.00333271 -0.02137965 + atom 18 type 1 force = -0.00137191 0.00000000 -0.02858518 + atom 19 type 1 force = 0.00061233 -0.00061233 0.00293952 + atom 20 type 1 force = -0.00105325 -0.00000000 -0.00111668 + atom 21 type 1 force = 0.00061233 0.00061233 0.00293952 + atom 22 type 1 force = -0.00061233 -0.00061233 0.00293952 + atom 23 type 1 force = 0.00105325 0.00000000 -0.00111668 + atom 24 type 1 force = -0.00061233 0.00061233 0.00293952 + atom 25 type 1 force = 0.00000000 0.00105325 -0.00111668 + atom 26 type 1 force = 0.00000000 0.00000000 0.00112369 + atom 27 type 1 force = 0.00000000 -0.00105325 -0.00111668 + atom 28 type 1 force = -0.00000000 0.00129340 -0.00404587 + atom 29 type 1 force = 0.00000000 -0.00129340 -0.00404587 + atom 30 type 1 force = 0.00000000 0.00000000 0.00567527 + atom 31 type 1 force = -0.00126731 -0.00126731 0.00210025 + atom 32 type 1 force = -0.00126731 0.00126731 0.00210025 + atom 33 type 1 force = 0.00129340 -0.00000000 -0.00404587 + atom 34 type 1 force = 0.00126731 -0.00126731 0.00210025 + atom 35 type 1 force = 0.00126731 0.00126731 0.00210025 + atom 36 type 1 force = -0.00129340 0.00000000 -0.00404587 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00365798 + + Total force = 0.014018 Total SCF correction = 0.000091 + Energy error = 3.0E-04 Ry + Gradient error = 5.7E-03 Ry/Bohr + + number of scf cycles = 20 + number of bfgs steps = 18 + + energy old = -1462.6804945639 Ry + energy new = -1462.6807985934 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.960 + new trust radius = 0.0122055480 bohr + new conv_thr = 0.0000000030 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999940 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999940 0.0000000000 0 0 0 +Al 1.9999999940 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999940 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999940 1.9999999940 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067668 0 0 0 +Al 0.4999999985 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999985 2.4999999925 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999985 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999925 0.7071067668 0 0 0 +Al 2.4999999925 0.4999999985 0.7071067668 0 0 0 +Al 2.4999999925 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999925 2.4999999925 0.7071067668 0 0 0 +Al -0.0029072788 0.0029072788 1.3204364672 +Al 0.0095339651 0.9999999970 1.3384648427 +Al -0.0029072788 1.9970927152 1.3204328715 +Al 1.0029072758 0.0029072788 1.3204328715 +Al 0.9904660319 0.9999999970 1.3384638840 +Al 1.0029072758 1.9970927152 1.3204319128 +Al 1.9999999940 -0.0095339651 1.3384648427 +Al 1.9999999940 0.9999999970 1.3169281226 +Al 1.9999999940 2.0095339591 1.3384638840 +Al 0.4999999985 0.5003549176 1.9698330708 +Al 0.4999999985 1.4996450764 1.9698318828 +Al 0.4999999985 2.4999999925 1.9112583983 +Al 1.4885790212 0.4885790241 1.9334335072 +Al 1.4885790212 1.5114209699 1.9334357647 +Al 1.5003549146 2.4999999925 1.9698318828 +Al 2.5114209668 0.4885790241 1.9334346952 +Al 2.5114209668 1.5114209699 1.9334335072 +Al 2.4996450734 2.4999999925 1.9698330708 +O 1.9999999987 0.9999999994 2.0663607035 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.805E-04 0.000E+00 + + total cpu time spent up to now is 7450.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.94E-08, avg # of iterations = 14.0 + + negative rho (up, down): 4.756E-04 0.000E+00 + + total cpu time spent up to now is 7483.3 secs + + total energy = -1462.68119690 Ry + estimated scf accuracy < 0.00006892 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.05E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.602E-04 0.000E+00 + + total cpu time spent up to now is 7501.4 secs + + total energy = -1462.68119154 Ry + estimated scf accuracy < 0.00002452 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.15E-08, avg # of iterations = 5.0 + + negative rho (up, down): 4.555E-04 0.000E+00 + + total cpu time spent up to now is 7520.6 secs + + total energy = -1462.68119528 Ry + estimated scf accuracy < 0.00000091 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.01E-10, avg # of iterations = 12.0 + + negative rho (up, down): 4.559E-04 0.000E+00 + + total cpu time spent up to now is 7543.2 secs + + total energy = -1462.68119576 Ry + estimated scf accuracy < 0.00000093 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.01E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.602E-04 0.000E+00 + + total cpu time spent up to now is 7561.6 secs + + total energy = -1462.68119566 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.14E-10, avg # of iterations = 7.0 + + negative rho (up, down): 4.608E-04 0.000E+00 + + total cpu time spent up to now is 7581.7 secs + + total energy = -1462.68119576 Ry + estimated scf accuracy < 0.00000026 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.32E-10, avg # of iterations = 1.0 + + negative rho (up, down): 4.614E-04 0.000E+00 + + total cpu time spent up to now is 7599.8 secs + + total energy = -1462.68119575 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.640E-04 0.000E+00 + + total cpu time spent up to now is 7618.3 secs + + total energy = -1462.68119575 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.26E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.793E-04 0.000E+00 + + total cpu time spent up to now is 7635.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3167 -10.7146 -9.0130 -8.9066 -8.9066 -8.7310 -8.7258 -7.7453 + -7.7453 -7.1063 -7.0757 -6.9321 -6.9138 -6.9138 -6.8299 -6.6426 + -6.2402 -6.2402 -5.6034 -5.1767 -5.0084 -5.0084 -4.8890 -4.8583 + -4.4496 -4.4496 -4.0141 -3.5539 -2.9976 -2.9879 -2.9879 -2.9535 + -2.9428 -2.6526 -2.6526 -2.2223 -1.7774 -1.7774 -1.7761 -1.7057 + -1.7037 -1.5729 -1.5729 -1.5123 -1.3291 -1.1067 -1.0104 -0.9815 + -0.9815 -0.4327 -0.3617 -0.3617 -0.1244 -0.1024 0.0674 0.0674 + 0.0866 0.2483 0.3830 0.4414 0.4414 0.5144 0.6016 0.6016 + 0.8916 0.9490 1.1459 1.1459 + + the Fermi energy is 0.2251 ev + +! total energy = -1462.68119574 Ry + total all-electron energy = -17632.668225 Ry + estimated scf accuracy < 2.0E-09 Ry + smearing contrib. (-TS) = -0.07799092 Ry + internal energy E=F+TS = -1462.60320482 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1909.02711662 Ry + hartree contribution = 984.60438494 Ry + xc contribution = -100.20839540 Ry + ewald contribution = 820.17744457 Ry + one-center paw contrib. = -1258.14952231 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 4.793E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00067581 -0.00067581 0.02321944 + atom 2 type 1 force = 0.00592717 0.00000000 0.02913606 + atom 3 type 1 force = 0.00067581 0.00067581 0.02321944 + atom 4 type 1 force = -0.00067581 -0.00067581 0.02321944 + atom 5 type 1 force = -0.00592717 -0.00000000 0.02913606 + atom 6 type 1 force = -0.00067581 0.00067581 0.02321944 + atom 7 type 1 force = 0.00000000 -0.00592717 0.02913606 + atom 8 type 1 force = 0.00000000 0.00000000 0.02758073 + atom 9 type 1 force = 0.00000000 0.00592717 0.02913606 + atom 10 type 1 force = -0.00000000 0.00111079 -0.02865796 + atom 11 type 1 force = 0.00000000 -0.00111079 -0.02865796 + atom 12 type 1 force = 0.00000000 0.00000000 -0.03997081 + atom 13 type 1 force = -0.00343100 -0.00343100 -0.02137071 + atom 14 type 1 force = -0.00343100 0.00343100 -0.02137071 + atom 15 type 1 force = 0.00111079 0.00000000 -0.02865796 + atom 16 type 1 force = 0.00343100 -0.00343100 -0.02137071 + atom 17 type 1 force = 0.00343100 0.00343100 -0.02137071 + atom 18 type 1 force = -0.00111079 -0.00000000 -0.02865796 + atom 19 type 1 force = 0.00036462 -0.00036462 0.00252969 + atom 20 type 1 force = -0.00128777 0.00000000 -0.00072603 + atom 21 type 1 force = 0.00036462 0.00036462 0.00252969 + atom 22 type 1 force = -0.00036462 -0.00036462 0.00252969 + atom 23 type 1 force = 0.00128777 0.00000000 -0.00072603 + atom 24 type 1 force = -0.00036462 0.00036462 0.00252969 + atom 25 type 1 force = 0.00000000 0.00128777 -0.00072603 + atom 26 type 1 force = 0.00000000 0.00000000 0.00170635 + atom 27 type 1 force = 0.00000000 -0.00128777 -0.00072603 + atom 28 type 1 force = 0.00000000 0.00117788 -0.00348509 + atom 29 type 1 force = -0.00000000 -0.00117788 -0.00348509 + atom 30 type 1 force = 0.00000000 0.00000000 0.00528998 + atom 31 type 1 force = -0.00111370 -0.00111370 0.00163537 + atom 32 type 1 force = -0.00111370 0.00111370 0.00163537 + atom 33 type 1 force = 0.00117788 0.00000000 -0.00348509 + atom 34 type 1 force = 0.00111370 -0.00111370 0.00163537 + atom 35 type 1 force = 0.00111370 0.00111370 0.00163537 + atom 36 type 1 force = -0.00117788 0.00000000 -0.00348509 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00372933 + + Total force = 0.012448 Total SCF correction = 0.000042 + Energy error = 4.0E-04 Ry + Gradient error = 5.3E-03 Ry/Bohr + + number of scf cycles = 21 + number of bfgs steps = 19 + + energy old = -1462.6807985934 Ry + energy new = -1462.6811957364 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0183083220 bohr + new conv_thr = 0.0000000040 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999940 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999940 0.0000000000 0 0 0 +Al 1.9999999940 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999940 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999940 1.9999999940 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067668 0 0 0 +Al 0.4999999985 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999985 2.4999999924 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999985 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999924 0.7071067668 0 0 0 +Al 2.4999999924 0.4999999985 0.7071067668 0 0 0 +Al 2.4999999924 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999924 2.4999999924 0.7071067668 0 0 0 +Al -0.0022187666 0.0022187666 1.3210495901 +Al 0.0087830487 0.9999999969 1.3371825054 +Al -0.0022187666 1.9977812273 1.3210459944 +Al 1.0022187636 0.0022187666 1.3210459944 +Al 0.9912169482 0.9999999969 1.3371815467 +Al 1.0022187636 1.9977812273 1.3210450357 +Al 1.9999999940 -0.0087830487 1.3371825054 +Al 1.9999999940 0.9999999969 1.3168066814 +Al 1.9999999940 2.0087830427 1.3371815467 +Al 0.4999999985 0.5015025919 1.9666390630 +Al 0.4999999985 1.4984974021 1.9666378750 +Al 0.4999999985 2.4999999924 1.9139648751 +Al 1.4878521687 0.4878521716 1.9341035748 +Al 1.4878521687 1.5121478224 1.9341058323 +Al 1.5015025889 2.4999999924 1.9666378750 +Al 2.5121478193 0.4878521716 1.9341047628 +Al 2.5121478193 1.5121478224 1.9341035748 +Al 2.4984973990 2.4999999924 1.9666390630 +O 1.9999999987 0.9999999993 2.0629950593 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.812E-04 0.000E+00 + + total cpu time spent up to now is 7657.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 5.23E-08, avg # of iterations = 11.0 + + negative rho (up, down): 4.721E-04 0.000E+00 + + total cpu time spent up to now is 7689.7 secs + + total energy = -1462.68169938 Ry + estimated scf accuracy < 0.00009865 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.65E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.476E-04 0.000E+00 + + total cpu time spent up to now is 7707.8 secs + + total energy = -1462.68168900 Ry + estimated scf accuracy < 0.00003830 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.36E-08, avg # of iterations = 4.0 + + negative rho (up, down): 4.437E-04 0.000E+00 + + total cpu time spent up to now is 7727.0 secs + + total energy = -1462.68169524 Ry + estimated scf accuracy < 0.00000167 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.46E-09, avg # of iterations = 12.0 + + negative rho (up, down): 4.445E-04 0.000E+00 + + total cpu time spent up to now is 7749.0 secs + + total energy = -1462.68169596 Ry + estimated scf accuracy < 0.00000072 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.31E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.488E-04 0.000E+00 + + total cpu time spent up to now is 7767.5 secs + + total energy = -1462.68169591 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.40E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.542E-04 0.000E+00 + + total cpu time spent up to now is 7786.7 secs + + total energy = -1462.68169594 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-11, avg # of iterations = 12.0 + + negative rho (up, down): 4.550E-04 0.000E+00 + + total cpu time spent up to now is 7810.3 secs + + total energy = -1462.68169596 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.624E-04 0.000E+00 + + total cpu time spent up to now is 7828.7 secs + + total energy = -1462.68169595 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-11, avg # of iterations = 4.0 + + negative rho (up, down): 4.665E-04 0.000E+00 + + total cpu time spent up to now is 7848.6 secs + + total energy = -1462.68169595 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.705E-04 0.000E+00 + + total cpu time spent up to now is 7867.0 secs + + total energy = -1462.68169593 Ry + estimated scf accuracy < 7.8E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.87E-12, avg # of iterations = 3.0 + + negative rho (up, down): 4.798E-04 0.000E+00 + + total cpu time spent up to now is 7883.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3302 -10.7164 -9.0152 -8.9091 -8.9091 -8.7369 -8.7240 -7.7491 + -7.7491 -7.1062 -7.0787 -6.9369 -6.9194 -6.9194 -6.8289 -6.6397 + -6.2412 -6.2412 -5.6104 -5.1777 -5.0076 -5.0076 -4.8918 -4.8574 + -4.4505 -4.4505 -4.0186 -3.5504 -2.9986 -2.9898 -2.9898 -2.9525 + -2.9474 -2.6515 -2.6515 -2.2225 -1.7768 -1.7768 -1.7727 -1.7094 + -1.7070 -1.5721 -1.5721 -1.5091 -1.3291 -1.1076 -1.0104 -0.9789 + -0.9789 -0.4298 -0.3658 -0.3658 -0.1271 -0.1057 0.0723 0.0723 + 0.0872 0.2466 0.3827 0.4470 0.4470 0.5203 0.6002 0.6002 + 0.8925 0.9478 1.1468 1.1468 + + the Fermi energy is 0.2259 ev + +! total energy = -1462.68169593 Ry + total all-electron energy = -17632.668725 Ry + estimated scf accuracy < 7.7E-10 Ry + smearing contrib. (-TS) = -0.07719721 Ry + internal energy E=F+TS = -1462.60449871 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1910.27319723 Ry + hartree contribution = 985.22800987 Ry + xc contribution = -100.21663775 Ry + ewald contribution = 820.80828424 Ry + one-center paw contrib. = -1258.15095786 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 4.798E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00069443 -0.00069443 0.02323764 + atom 2 type 1 force = 0.00595719 0.00000000 0.02921788 + atom 3 type 1 force = 0.00069443 0.00069443 0.02323764 + atom 4 type 1 force = -0.00069443 -0.00069443 0.02323764 + atom 5 type 1 force = -0.00595719 0.00000000 0.02921788 + atom 6 type 1 force = -0.00069443 0.00069443 0.02323764 + atom 7 type 1 force = 0.00000000 -0.00595719 0.02921788 + atom 8 type 1 force = 0.00000000 0.00000000 0.02743850 + atom 9 type 1 force = 0.00000000 0.00595719 0.02921788 + atom 10 type 1 force = 0.00000000 0.00077486 -0.02866749 + atom 11 type 1 force = -0.00000000 -0.00077486 -0.02866749 + atom 12 type 1 force = 0.00000000 0.00000000 -0.04037244 + atom 13 type 1 force = -0.00355039 -0.00355039 -0.02134129 + atom 14 type 1 force = -0.00355039 0.00355039 -0.02134129 + atom 15 type 1 force = 0.00077486 0.00000000 -0.02866749 + atom 16 type 1 force = 0.00355039 -0.00355039 -0.02134129 + atom 17 type 1 force = 0.00355039 0.00355039 -0.02134129 + atom 18 type 1 force = -0.00077486 -0.00000000 -0.02866749 + atom 19 type 1 force = 0.00007289 -0.00007289 0.00181964 + atom 20 type 1 force = -0.00145629 -0.00000000 -0.00043928 + atom 21 type 1 force = 0.00007289 0.00007289 0.00181964 + atom 22 type 1 force = -0.00007289 -0.00007289 0.00181964 + atom 23 type 1 force = 0.00145629 0.00000000 -0.00043928 + atom 24 type 1 force = -0.00007289 0.00007289 0.00181964 + atom 25 type 1 force = -0.00000000 0.00145629 -0.00043928 + atom 26 type 1 force = 0.00000000 0.00000000 0.00215749 + atom 27 type 1 force = 0.00000000 -0.00145629 -0.00043928 + atom 28 type 1 force = 0.00000000 0.00094579 -0.00259351 + atom 29 type 1 force = -0.00000000 -0.00094579 -0.00259351 + atom 30 type 1 force = 0.00000000 0.00000000 0.00481070 + atom 31 type 1 force = -0.00098711 -0.00098711 0.00112809 + atom 32 type 1 force = -0.00098711 0.00098711 0.00112809 + atom 33 type 1 force = 0.00094579 0.00000000 -0.00259351 + atom 34 type 1 force = 0.00098711 -0.00098711 0.00112809 + atom 35 type 1 force = 0.00098711 0.00098711 0.00112809 + atom 36 type 1 force = -0.00094579 0.00000000 -0.00259351 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00348101 + + Total force = 0.010287 Total SCF correction = 0.000029 + Energy error = 5.0E-04 Ry + Gradient error = 4.8E-03 Ry/Bohr + + number of scf cycles = 22 + number of bfgs steps = 20 + + energy old = -1462.6811957364 Ry + energy new = -1462.6816959275 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0274624830 bohr + new conv_thr = 0.0000000048 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999939 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999939 0.0000000000 0 0 0 +Al 1.9999999939 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999939 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999939 1.9999999939 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067668 0 0 0 +Al 0.4999999985 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999985 2.4999999924 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999985 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999924 0.7071067668 0 0 0 +Al 2.4999999924 0.4999999985 0.7071067668 0 0 0 +Al 2.4999999924 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999924 2.4999999924 0.7071067668 0 0 0 +Al -0.0012364012 0.0012364012 1.3221370185 +Al 0.0074692313 0.9999999969 1.3353845361 +Al -0.0012364012 1.9987635927 1.3221334228 +Al 1.0012363981 0.0012364012 1.3221334228 +Al 0.9925307656 0.9999999969 1.3353835774 +Al 1.0012363981 1.9987635927 1.3221324641 +Al 1.9999999939 -0.0074692313 1.3353845361 +Al 1.9999999939 0.9999999969 1.3170248910 +Al 1.9999999939 2.0074692252 1.3353835774 +Al 0.4999999985 0.5032721770 1.9619262818 +Al 0.4999999985 1.4967278169 1.9619250938 +Al 0.4999999985 2.4999999924 1.9185920240 +Al 1.4867120320 0.4867120350 1.9353190440 +Al 1.4867120320 1.5132879589 1.9353213015 +Al 1.5032721740 2.4999999924 1.9619250938 +Al 2.5132879558 0.4867120350 1.9353202320 +Al 2.5132879558 1.5132879589 1.9353190440 +Al 2.4967278138 2.4999999924 1.9619262818 +O 1.9999999986 0.9999999993 2.0579041463 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.820E-04 0.000E+00 + + total cpu time spent up to now is 7905.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 4.767E-04 0.000E+00 + + total cpu time spent up to now is 7927.8 secs + + total energy = -1462.68225007 Ry + estimated scf accuracy < 0.00013252 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.16E-07, avg # of iterations = 7.0 + + negative rho (up, down): 4.543E-04 0.000E+00 + + total cpu time spent up to now is 7948.8 secs + + total energy = -1462.68225840 Ry + estimated scf accuracy < 0.00008336 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.31E-08, avg # of iterations = 5.0 + + negative rho (up, down): 4.344E-04 0.000E+00 + + total cpu time spent up to now is 7967.6 secs + + total energy = -1462.68225960 Ry + estimated scf accuracy < 0.00001299 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-08, avg # of iterations = 8.0 + + negative rho (up, down): 4.345E-04 0.000E+00 + + total cpu time spent up to now is 7988.5 secs + + total energy = -1462.68226267 Ry + estimated scf accuracy < 0.00000106 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.28E-10, avg # of iterations = 9.0 + + negative rho (up, down): 4.365E-04 0.000E+00 + + total cpu time spent up to now is 8010.1 secs + + total energy = -1462.68226304 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.431E-04 0.000E+00 + + total cpu time spent up to now is 8029.1 secs + + total energy = -1462.68226304 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.79E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.493E-04 0.000E+00 + + total cpu time spent up to now is 8049.4 secs + + total energy = -1462.68226305 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.68E-11, avg # of iterations = 12.0 + + negative rho (up, down): 4.592E-04 0.000E+00 + + total cpu time spent up to now is 8070.2 secs + + total energy = -1462.68226306 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.806E-04 0.000E+00 + + total cpu time spent up to now is 8086.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3517 -10.7186 -9.0187 -8.9132 -8.9132 -8.7452 -8.7205 -7.7551 + -7.7551 -7.1069 -7.0836 -6.9426 -6.9277 -6.9277 -6.8279 -6.6357 + -6.2427 -6.2427 -5.6218 -5.1798 -5.0065 -5.0065 -4.8965 -4.8561 + -4.4523 -4.4523 -4.0256 -3.5456 -2.9994 -2.9924 -2.9924 -2.9541 + -2.9517 -2.6499 -2.6499 -2.2229 -1.7760 -1.7760 -1.7682 -1.7145 + -1.7122 -1.5709 -1.5709 -1.5051 -1.3289 -1.1094 -1.0105 -0.9750 + -0.9750 -0.4258 -0.3717 -0.3717 -0.1317 -0.1109 0.0792 0.0792 + 0.0884 0.2434 0.3814 0.4549 0.4549 0.5289 0.5970 0.5970 + 0.8937 0.9450 1.1480 1.1480 + + the Fermi energy is 0.2267 ev + +! total energy = -1462.68226305 Ry + total all-electron energy = -17632.669292 Ry + estimated scf accuracy < 3.8E-09 Ry + smearing contrib. (-TS) = -0.07606384 Ry + internal energy E=F+TS = -1462.60619921 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1911.97705680 Ry + hartree contribution = 986.08013780 Ry + xc contribution = -100.22759501 Ry + ewald contribution = 821.67121101 Ry + one-center paw contrib. = -1258.15289621 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 4.806E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00071448 -0.00071448 0.02326494 + atom 2 type 1 force = 0.00599621 0.00000000 0.02933114 + atom 3 type 1 force = 0.00071448 0.00071448 0.02326494 + atom 4 type 1 force = -0.00071448 -0.00071448 0.02326494 + atom 5 type 1 force = -0.00599621 0.00000000 0.02933114 + atom 6 type 1 force = -0.00071448 0.00071448 0.02326494 + atom 7 type 1 force = 0.00000000 -0.00599621 0.02933114 + atom 8 type 1 force = 0.00000000 0.00000000 0.02720371 + atom 9 type 1 force = 0.00000000 0.00599621 0.02933114 + atom 10 type 1 force = 0.00000000 0.00027189 -0.02858754 + atom 11 type 1 force = 0.00000000 -0.00027189 -0.02858754 + atom 12 type 1 force = 0.00000000 0.00000000 -0.04085737 + atom 13 type 1 force = -0.00369527 -0.00369527 -0.02129820 + atom 14 type 1 force = -0.00369527 0.00369527 -0.02129820 + atom 15 type 1 force = 0.00027189 0.00000000 -0.02858754 + atom 16 type 1 force = 0.00369527 -0.00369527 -0.02129820 + atom 17 type 1 force = 0.00369527 0.00369527 -0.02129820 + atom 18 type 1 force = -0.00027189 0.00000000 -0.02858754 + atom 19 type 1 force = -0.00024672 0.00024672 0.00072545 + atom 20 type 1 force = -0.00158095 0.00000000 -0.00006487 + atom 21 type 1 force = -0.00024672 -0.00024672 0.00072545 + atom 22 type 1 force = 0.00024672 0.00024672 0.00072545 + atom 23 type 1 force = 0.00158095 0.00000000 -0.00006487 + atom 24 type 1 force = 0.00024672 -0.00024672 0.00072545 + atom 25 type 1 force = 0.00000000 0.00158095 -0.00006487 + atom 26 type 1 force = 0.00000000 0.00000000 0.00249494 + atom 27 type 1 force = -0.00000000 -0.00158095 -0.00006487 + atom 28 type 1 force = 0.00000000 0.00056741 -0.00122868 + atom 29 type 1 force = 0.00000000 -0.00056741 -0.00122868 + atom 30 type 1 force = 0.00000000 0.00000000 0.00384458 + atom 31 type 1 force = -0.00079936 -0.00079936 0.00043974 + atom 32 type 1 force = -0.00079936 0.00079936 0.00043974 + atom 33 type 1 force = 0.00056741 0.00000000 -0.00122868 + atom 34 type 1 force = 0.00079936 -0.00079936 0.00043974 + atom 35 type 1 force = 0.00079936 0.00079936 0.00043974 + atom 36 type 1 force = -0.00056741 0.00000000 -0.00122868 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00301382 + + Total force = 0.007477 Total SCF correction = 0.000037 + Energy error = 5.7E-04 Ry + Gradient error = 3.8E-03 Ry/Bohr + + number of scf cycles = 23 + number of bfgs steps = 21 + + energy old = -1462.6816959275 Ry + energy new = -1462.6822630500 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0411937246 bohr + new conv_thr = 0.0000000038 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999923 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999923 0.7071067668 0 0 0 +Al 2.4999999923 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999923 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999923 2.4999999923 0.7071067668 0 0 0 +Al -0.0000652104 0.0000652104 1.3236347905 +Al 0.0050998848 0.9999999969 1.3331191351 +Al -0.0000652104 1.9999347834 1.3236311948 +Al 1.0000652073 0.0000652104 1.3236311948 +Al 0.9949001121 0.9999999969 1.3331181764 +Al 1.0000652073 1.9999347834 1.3236302361 +Al 1.9999999938 -0.0050998848 1.3331191351 +Al 1.9999999938 0.9999999969 1.3183871798 +Al 1.9999999938 2.0050998786 1.3331181764 +Al 0.4999999984 0.5057461987 1.9557769144 +Al 0.4999999984 1.4942537952 1.9557757264 +Al 0.4999999984 2.4999999923 1.9262283935 +Al 1.4849754752 0.4849754783 1.9372345061 +Al 1.4849754752 1.5150245156 1.9372367636 +Al 1.5057461956 2.4999999923 1.9557757264 +Al 2.5150245124 0.4849754783 1.9372356941 +Al 2.5150245124 1.5150245156 1.9372345061 +Al 2.4942537920 2.4999999923 1.9557769144 +O 1.9999999985 0.9999999993 2.0504979940 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.803E-04 0.000E+00 + + total cpu time spent up to now is 8109.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 9.0 + + negative rho (up, down): 4.873E-04 0.000E+00 + + total cpu time spent up to now is 8132.7 secs + + total energy = -1462.68267264 Ry + estimated scf accuracy < 0.00025132 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.20E-07, avg # of iterations = 2.0 + + negative rho (up, down): 4.675E-04 0.000E+00 + + total cpu time spent up to now is 8151.4 secs + + total energy = -1462.68264154 Ry + estimated scf accuracy < 0.00011116 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.75E-08, avg # of iterations = 5.0 + + negative rho (up, down): 4.491E-04 0.000E+00 + + total cpu time spent up to now is 8171.2 secs + + total energy = -1462.68266173 Ry + estimated scf accuracy < 0.00000550 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.82E-09, avg # of iterations = 11.0 + + negative rho (up, down): 4.491E-04 0.000E+00 + + total cpu time spent up to now is 8193.1 secs + + total energy = -1462.68266472 Ry + estimated scf accuracy < 0.00000214 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.87E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.515E-04 0.000E+00 + + total cpu time spent up to now is 8211.8 secs + + total energy = -1462.68266447 Ry + estimated scf accuracy < 0.00000104 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.14E-10, avg # of iterations = 9.0 + + negative rho (up, down): 4.538E-04 0.000E+00 + + total cpu time spent up to now is 8232.0 secs + + total energy = -1462.68266463 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.64E-11, avg # of iterations = 14.0 + + negative rho (up, down): 4.552E-04 0.000E+00 + + total cpu time spent up to now is 8254.5 secs + + total energy = -1462.68266465 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.64E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.602E-04 0.000E+00 + + total cpu time spent up to now is 8272.8 secs + + total energy = -1462.68266464 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.60E-11, avg # of iterations = 5.0 + + negative rho (up, down): 4.660E-04 0.000E+00 + + total cpu time spent up to now is 8291.9 secs + + total energy = -1462.68266464 Ry + estimated scf accuracy < 4.2E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.69E-12, avg # of iterations = 15.0 + + negative rho (up, down): 4.688E-04 0.000E+00 + + total cpu time spent up to now is 8314.7 secs + + total energy = -1462.68266464 Ry + estimated scf accuracy < 7.3E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.69E-12, avg # of iterations = 1.0 + + negative rho (up, down): 4.802E-04 0.000E+00 + + total cpu time spent up to now is 8330.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3842 -10.7202 -9.0222 -8.9199 -8.9199 -8.7539 -8.7142 -7.7640 + -7.7640 -7.1093 -7.0897 -6.9453 -6.9375 -6.9375 -6.8281 -6.6301 + -6.2444 -6.2444 -5.6394 -5.1835 -5.0050 -5.0050 -4.9025 -4.8537 + -4.4551 -4.4551 -4.0350 -3.5399 -2.9986 -2.9956 -2.9956 -2.9627 + -2.9519 -2.6475 -2.6475 -2.2225 -1.7744 -1.7744 -1.7626 -1.7200 + -1.7191 -1.5688 -1.5688 -1.5012 -1.3279 -1.1112 -1.0093 -0.9691 + -0.9691 -0.4226 -0.3789 -0.3789 -0.1386 -0.1169 0.0881 0.0881 + 0.0913 0.2386 0.3778 0.4651 0.4651 0.5409 0.5909 0.5909 + 0.8952 0.9399 1.1498 1.1498 + + the Fermi energy is 0.2274 ev + +! total energy = -1462.68266463 Ry + total all-electron energy = -17632.669694 Ry + estimated scf accuracy < 2.9E-09 Ry + smearing contrib. (-TS) = -0.07457048 Ry + internal energy E=F+TS = -1462.60809415 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1914.06124860 Ry + hartree contribution = 987.12004395 Ry + xc contribution = -100.23996362 Ry + ewald contribution = 822.72820975 Ry + one-center paw contrib. = -1258.15513563 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 4.802E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00072344 -0.00072344 0.02327929 + atom 2 type 1 force = 0.00603775 0.00000000 0.02944889 + atom 3 type 1 force = 0.00072344 0.00072344 0.02327929 + atom 4 type 1 force = -0.00072344 -0.00072344 0.02327929 + atom 5 type 1 force = -0.00603775 -0.00000000 0.02944889 + atom 6 type 1 force = -0.00072344 0.00072344 0.02327929 + atom 7 type 1 force = 0.00000000 -0.00603775 0.02944889 + atom 8 type 1 force = 0.00000000 0.00000000 0.02683648 + atom 9 type 1 force = 0.00000000 0.00603775 0.02944889 + atom 10 type 1 force = 0.00000000 -0.00031916 -0.02831310 + atom 11 type 1 force = 0.00000000 0.00031916 -0.02831310 + atom 12 type 1 force = 0.00000000 0.00000000 -0.04133047 + atom 13 type 1 force = -0.00374677 -0.00374677 -0.02130611 + atom 14 type 1 force = -0.00374677 0.00374677 -0.02130611 + atom 15 type 1 force = -0.00031916 0.00000000 -0.02831310 + atom 16 type 1 force = 0.00374677 -0.00374677 -0.02130611 + atom 17 type 1 force = 0.00374677 0.00374677 -0.02130611 + atom 18 type 1 force = 0.00031916 0.00000000 -0.02831310 + atom 19 type 1 force = -0.00032472 0.00032472 -0.00055833 + atom 20 type 1 force = -0.00124067 -0.00000000 0.00035017 + atom 21 type 1 force = -0.00032472 -0.00032472 -0.00055833 + atom 22 type 1 force = 0.00032472 0.00032472 -0.00055833 + atom 23 type 1 force = 0.00124067 0.00000000 0.00035017 + atom 24 type 1 force = 0.00032472 -0.00032472 -0.00055833 + atom 25 type 1 force = 0.00000000 0.00124067 0.00035017 + atom 26 type 1 force = 0.00000000 0.00000000 0.00190787 + atom 27 type 1 force = 0.00000000 -0.00124067 0.00035017 + atom 28 type 1 force = 0.00000000 -0.00002292 0.00052827 + atom 29 type 1 force = -0.00000000 0.00002292 0.00052827 + atom 30 type 1 force = 0.00000000 0.00000000 0.00176731 + atom 31 type 1 force = -0.00054373 -0.00054373 -0.00023435 + atom 32 type 1 force = -0.00054373 0.00054373 -0.00023435 + atom 33 type 1 force = -0.00002292 0.00000000 0.00052827 + atom 34 type 1 force = 0.00054373 -0.00054373 -0.00023435 + atom 35 type 1 force = 0.00054373 0.00054373 -0.00023435 + atom 36 type 1 force = 0.00002292 0.00000000 0.00052827 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00196014 + + Total force = 0.004801 Total SCF correction = 0.000065 + Energy error = 4.0E-04 Ry + Gradient error = 2.0E-03 Ry/Bohr + + number of scf cycles = 24 + number of bfgs steps = 22 + + energy old = -1462.6822630500 Ry + energy new = -1462.6826646298 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0193152307 bohr + new conv_thr = 0.0000000020 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000186795 -0.0000186795 1.3240368781 +Al 0.0038027879 0.9999999969 1.3331540741 +Al 0.0000186795 2.0000186733 1.3240332824 +Al 0.9999813174 -0.0000186795 1.3240332824 +Al 0.9961972090 0.9999999969 1.3331531154 +Al 0.9999813174 2.0000186733 1.3240323237 +Al 1.9999999938 -0.0038027879 1.3331540741 +Al 1.9999999938 0.9999999969 1.3201710010 +Al 1.9999999938 2.0038027817 1.3331531154 +Al 0.4999999984 0.5063203412 1.9553204272 +Al 0.4999999984 1.4936796526 1.9553192392 +Al 0.4999999984 2.4999999922 1.9298089932 +Al 1.4843307254 0.4843307284 1.9382996384 +Al 1.4843307254 1.5156692654 1.9383018959 +Al 1.5063203381 2.4999999922 1.9553192392 +Al 2.5156692622 0.4843307284 1.9383008264 +Al 2.5156692622 1.5156692654 1.9382996384 +Al 2.4936796495 2.4999999922 1.9553204272 +O 1.9999999985 0.9999999993 2.0488606226 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.802E-04 0.000E+00 + + total cpu time spent up to now is 8352.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.55E-08, avg # of iterations = 11.0 + + negative rho (up, down): 4.936E-04 0.000E+00 + + total cpu time spent up to now is 8385.6 secs + + total energy = -1462.68273432 Ry + estimated scf accuracy < 0.00006330 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.55E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.134E-04 0.000E+00 + + total cpu time spent up to now is 8404.0 secs + + total energy = -1462.68273159 Ry + estimated scf accuracy < 0.00001620 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.151E-04 0.000E+00 + + total cpu time spent up to now is 8422.8 secs + + total energy = -1462.68273393 Ry + estimated scf accuracy < 0.00000088 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.75E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.103E-04 0.000E+00 + + total cpu time spent up to now is 8444.2 secs + + total energy = -1462.68273439 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.99E-10, avg # of iterations = 2.0 + + negative rho (up, down): 4.993E-04 0.000E+00 + + total cpu time spent up to now is 8463.1 secs + + total energy = -1462.68273440 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-11, avg # of iterations = 7.0 + + negative rho (up, down): 4.969E-04 0.000E+00 + + total cpu time spent up to now is 8484.4 secs + + total energy = -1462.68273442 Ry + estimated scf accuracy < 7.0E-09 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.18E-12, avg # of iterations = 7.0 + + negative rho (up, down): 4.957E-04 0.000E+00 + + total cpu time spent up to now is 8518.6 secs + + total energy = -1462.68273442 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.18E-12, avg # of iterations = 2.0 + + negative rho (up, down): 4.901E-04 0.000E+00 + + total cpu time spent up to now is 8547.5 secs + + total energy = -1462.68273442 Ry + estimated scf accuracy < 2.3E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.05E-12, avg # of iterations = 2.0 + + negative rho (up, down): 4.798E-04 0.000E+00 + + total cpu time spent up to now is 8570.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3924 -10.7177 -9.0208 -8.9214 -8.9214 -8.7502 -8.7105 -7.7659 + -7.7659 -7.1107 -7.0900 -6.9383 -6.9368 -6.9368 -6.8290 -6.6291 + -6.2441 -6.2441 -5.6440 -5.1854 -5.0048 -5.0048 -4.9031 -4.8527 + -4.4559 -4.4559 -4.0364 -3.5403 -2.9954 -2.9954 -2.9954 -2.9624 + -2.9541 -2.6462 -2.6462 -2.2211 -1.7739 -1.7739 -1.7626 -1.7208 + -1.7143 -1.5674 -1.5674 -1.5031 -1.3273 -1.1106 -1.0084 -0.9672 + -0.9672 -0.4241 -0.3778 -0.3778 -0.1409 -0.1165 0.0890 0.0890 + 0.0941 0.2363 0.3746 0.4660 0.4660 0.5423 0.5869 0.5869 + 0.8945 0.9368 1.1500 1.1500 + + the Fermi energy is 0.2270 ev + +! total energy = -1462.68273443 Ry + total all-electron energy = -17632.669764 Ry + estimated scf accuracy < 6.4E-10 Ry + smearing contrib. (-TS) = -0.07468472 Ry + internal energy E=F+TS = -1462.60804971 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1913.80191410 Ry + hartree contribution = 986.98703449 Ry + xc contribution = -100.23549429 Ry + ewald contribution = 822.59645586 Ry + one-center paw contrib. = -1258.15413167 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 4.798E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00068526 -0.00068526 0.02323644 + atom 2 type 1 force = 0.00602655 0.00000000 0.02941938 + atom 3 type 1 force = 0.00068526 0.00068526 0.02323644 + atom 4 type 1 force = -0.00068526 -0.00068526 0.02323644 + atom 5 type 1 force = -0.00602655 0.00000000 0.02941938 + atom 6 type 1 force = -0.00068526 0.00068526 0.02323644 + atom 7 type 1 force = -0.00000000 -0.00602655 0.02941938 + atom 8 type 1 force = 0.00000000 0.00000000 0.02670099 + atom 9 type 1 force = 0.00000000 0.00602655 0.02941938 + atom 10 type 1 force = -0.00000000 -0.00027263 -0.02796906 + atom 11 type 1 force = 0.00000000 0.00027263 -0.02796906 + atom 12 type 1 force = 0.00000000 0.00000000 -0.04120893 + atom 13 type 1 force = -0.00360230 -0.00360230 -0.02131239 + atom 14 type 1 force = -0.00360230 0.00360230 -0.02131239 + atom 15 type 1 force = -0.00027263 -0.00000000 -0.02796906 + atom 16 type 1 force = 0.00360230 -0.00360230 -0.02131239 + atom 17 type 1 force = 0.00360230 0.00360230 -0.02131239 + atom 18 type 1 force = 0.00027263 0.00000000 -0.02796906 + atom 19 type 1 force = 0.00005803 -0.00005803 -0.00045484 + atom 20 type 1 force = -0.00038882 -0.00000000 0.00029690 + atom 21 type 1 force = 0.00005803 0.00005803 -0.00045484 + atom 22 type 1 force = -0.00005803 -0.00005803 -0.00045484 + atom 23 type 1 force = 0.00038882 0.00000000 0.00029690 + atom 24 type 1 force = -0.00005803 0.00005803 -0.00045484 + atom 25 type 1 force = -0.00000000 0.00038882 0.00029690 + atom 26 type 1 force = 0.00000000 0.00000000 0.00084930 + atom 27 type 1 force = 0.00000000 -0.00038882 0.00029690 + atom 28 type 1 force = 0.00000000 -0.00023773 0.00058935 + atom 29 type 1 force = 0.00000000 0.00023773 0.00058935 + atom 30 type 1 force = 0.00000000 0.00000000 0.00034915 + atom 31 type 1 force = -0.00045435 -0.00045435 -0.00011538 + atom 32 type 1 force = -0.00045435 0.00045435 -0.00011538 + atom 33 type 1 force = -0.00023773 0.00000000 0.00058935 + atom 34 type 1 force = 0.00045435 -0.00045435 -0.00011538 + atom 35 type 1 force = 0.00045435 0.00045435 -0.00011538 + atom 36 type 1 force = 0.00023773 0.00000000 0.00058935 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00145212 + + Total force = 0.002843 Total SCF correction = 0.000019 + Energy error = 7.0E-05 Ry + Gradient error = 1.5E-03 Ry/Bohr + + number of scf cycles = 25 + number of bfgs steps = 23 + + energy old = -1462.6826646298 Ry + energy new = -1462.6827344313 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0090810592 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000318367 -0.0000318367 1.3237508081 +Al 0.0030798232 0.9999999968 1.3330878275 +Al 0.0000318367 2.0000318305 1.3237472124 +Al 0.9999681602 -0.0000318367 1.3237472124 +Al 0.9969201736 0.9999999968 1.3330868688 +Al 0.9999681602 2.0000318305 1.3237462537 +Al 1.9999999938 -0.0030798232 1.3330878275 +Al 1.9999999938 0.9999999968 1.3210943473 +Al 1.9999999938 2.0030798170 1.3330868688 +Al 0.4999999984 0.5064804025 1.9551004743 +Al 0.4999999984 1.4935195913 1.9550992864 +Al 0.4999999984 2.4999999922 1.9311289444 +Al 1.4838655803 0.4838655833 1.9383029849 +Al 1.4838655803 1.5161344105 1.9383052424 +Al 1.5064803995 2.4999999922 1.9550992864 +Al 2.5161344073 0.4838655833 1.9383041729 +Al 2.5161344073 1.5161344105 1.9383029849 +Al 2.4935195881 2.4999999922 1.9551004743 +O 1.9999999985 0.9999999992 2.0471772030 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.801E-04 0.000E+00 + + total cpu time spent up to now is 8600.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 5.74E-09, avg # of iterations = 15.0 + + negative rho (up, down): 4.813E-04 0.000E+00 + + total cpu time spent up to now is 8648.0 secs + + total energy = -1462.68275613 Ry + estimated scf accuracy < 0.00001245 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.850E-04 0.000E+00 + + total cpu time spent up to now is 8675.0 secs + + total energy = -1462.68275434 Ry + estimated scf accuracy < 0.00000478 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.19E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.859E-04 0.000E+00 + + total cpu time spent up to now is 8703.6 secs + + total energy = -1462.68275530 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.17E-10, avg # of iterations = 10.0 + + negative rho (up, down): 4.855E-04 0.000E+00 + + total cpu time spent up to now is 8737.8 secs + + total energy = -1462.68275538 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.37E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.837E-04 0.000E+00 + + total cpu time spent up to now is 8764.5 secs + + total energy = -1462.68275537 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.27E-11, avg # of iterations = 8.0 + + negative rho (up, down): 4.835E-04 0.000E+00 + + total cpu time spent up to now is 8793.4 secs + + total energy = -1462.68275538 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-11, avg # of iterations = 6.0 + + negative rho (up, down): 4.831E-04 0.000E+00 + + total cpu time spent up to now is 8815.1 secs + + total energy = -1462.68275538 Ry + estimated scf accuracy < 6.0E-09 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.25E-12, avg # of iterations = 6.0 + + negative rho (up, down): 4.794E-04 0.000E+00 + + total cpu time spent up to now is 8832.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3982 -10.7175 -9.0201 -8.9242 -8.9242 -8.7484 -8.7100 -7.7679 + -7.7679 -7.1124 -7.0899 -6.9367 -6.9367 -6.9351 -6.8320 -6.6285 + -6.2441 -6.2441 -5.6476 -5.1871 -5.0051 -5.0051 -4.9032 -4.8521 + -4.4565 -4.4565 -4.0377 -3.5404 -2.9968 -2.9968 -2.9948 -2.9634 + -2.9560 -2.6458 -2.6458 -2.2203 -1.7745 -1.7745 -1.7624 -1.7229 + -1.7123 -1.5676 -1.5676 -1.5039 -1.3272 -1.1100 -1.0074 -0.9665 + -0.9665 -0.4276 -0.3780 -0.3780 -0.1426 -0.1159 0.0892 0.0892 + 0.0953 0.2353 0.3733 0.4663 0.4663 0.5435 0.5850 0.5850 + 0.8941 0.9356 1.1497 1.1497 + + the Fermi energy is 0.2266 ev + +! total energy = -1462.68275539 Ry + total all-electron energy = -17632.669785 Ry + estimated scf accuracy < 5.9E-10 Ry + smearing contrib. (-TS) = -0.07449910 Ry + internal energy E=F+TS = -1462.60825629 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1914.06732315 Ry + hartree contribution = 987.11812008 Ry + xc contribution = -100.23598847 Ry + ewald contribution = 822.73123815 Ry + one-center paw contrib. = -1258.15430290 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 4.794E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00067392 -0.00067392 0.02319616 + atom 2 type 1 force = 0.00601759 0.00000000 0.02941022 + atom 3 type 1 force = 0.00067392 0.00067392 0.02319616 + atom 4 type 1 force = -0.00067392 -0.00067392 0.02319616 + atom 5 type 1 force = -0.00601759 0.00000000 0.02941022 + atom 6 type 1 force = -0.00067392 0.00067392 0.02319616 + atom 7 type 1 force = 0.00000000 -0.00601759 0.02941022 + atom 8 type 1 force = 0.00000000 0.00000000 0.02665035 + atom 9 type 1 force = -0.00000000 0.00601759 0.02941022 + atom 10 type 1 force = -0.00000000 -0.00013961 -0.02787566 + atom 11 type 1 force = 0.00000000 0.00013961 -0.02787566 + atom 12 type 1 force = 0.00000000 0.00000000 -0.04132176 + atom 13 type 1 force = -0.00346240 -0.00346240 -0.02136455 + atom 14 type 1 force = -0.00346240 0.00346240 -0.02136455 + atom 15 type 1 force = -0.00013961 0.00000000 -0.02787566 + atom 16 type 1 force = 0.00346240 -0.00346240 -0.02136455 + atom 17 type 1 force = 0.00346240 0.00346240 -0.02136455 + atom 18 type 1 force = 0.00013961 -0.00000000 -0.02787566 + atom 19 type 1 force = 0.00030137 -0.00030137 -0.00016781 + atom 20 type 1 force = 0.00027374 0.00000000 0.00019300 + atom 21 type 1 force = 0.00030137 0.00030137 -0.00016781 + atom 22 type 1 force = -0.00030137 -0.00030137 -0.00016781 + atom 23 type 1 force = -0.00027374 0.00000000 0.00019300 + atom 24 type 1 force = -0.00030137 0.00030137 -0.00016781 + atom 25 type 1 force = 0.00000000 -0.00027374 0.00019300 + atom 26 type 1 force = 0.00000000 0.00000000 0.00003986 + atom 27 type 1 force = -0.00000000 0.00027374 0.00019300 + atom 28 type 1 force = -0.00000000 -0.00034567 0.00048189 + atom 29 type 1 force = 0.00000000 0.00034567 0.00048189 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00034922 + atom 31 type 1 force = -0.00038647 -0.00038647 0.00012787 + atom 32 type 1 force = -0.00038647 0.00038647 0.00012787 + atom 33 type 1 force = -0.00034567 0.00000000 0.00048189 + atom 34 type 1 force = 0.00038647 -0.00038647 0.00012787 + atom 35 type 1 force = 0.00038647 0.00038647 0.00012787 + atom 36 type 1 force = 0.00034567 0.00000000 0.00048189 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00102375 + + Total force = 0.002264 Total SCF correction = 0.000029 + Energy error = 2.1E-05 Ry + Gradient error = 1.0E-03 Ry/Bohr + + number of scf cycles = 26 + number of bfgs steps = 24 + + energy old = -1462.6827344313 Ry + energy new = -1462.6827553861 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0023507766 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000303687 -0.0000303687 1.3236373363 +Al 0.0029272815 0.9999999968 1.3333164550 +Al 0.0000303687 2.0000303625 1.3236337406 +Al 0.9999696282 -0.0000303687 1.3236337406 +Al 0.9970727154 0.9999999968 1.3333154963 +Al 0.9999696282 2.0000303625 1.3236327819 +Al 1.9999999938 -0.0029272815 1.3333164550 +Al 1.9999999938 0.9999999968 1.3215155951 +Al 1.9999999938 2.0029272753 1.3333154963 +Al 0.4999999984 0.5063636048 1.9555203106 +Al 0.4999999984 1.4936363890 1.9555191226 +Al 0.4999999984 2.4999999922 1.9313848384 +Al 1.4836716597 0.4836716628 1.9383617039 +Al 1.4836716597 1.5163283310 1.9383639614 +Al 1.5063636017 2.4999999922 1.9555191226 +Al 2.5163283279 0.4836716628 1.9383628919 +Al 2.5163283279 1.5163283310 1.9383617039 +Al 2.4936363859 2.4999999922 1.9555203106 +O 1.9999999985 0.9999999992 2.0468330892 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.794E-04 0.000E+00 + + total cpu time spent up to now is 8853.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.11E-09, avg # of iterations = 11.0 + + negative rho (up, down): 4.836E-04 0.000E+00 + + total cpu time spent up to now is 8886.6 secs + + total energy = -1462.68276384 Ry + estimated scf accuracy < 0.00000641 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.62E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.904E-04 0.000E+00 + + total cpu time spent up to now is 8904.8 secs + + total energy = -1462.68276348 Ry + estimated scf accuracy < 0.00000176 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.55E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.921E-04 0.000E+00 + + total cpu time spent up to now is 8923.6 secs + + total energy = -1462.68276377 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.55E-11, avg # of iterations = 17.0 + + negative rho (up, down): 4.911E-04 0.000E+00 + + total cpu time spent up to now is 8947.2 secs + + total energy = -1462.68276381 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.80E-11, avg # of iterations = 1.0 + + negative rho (up, down): 4.872E-04 0.000E+00 + + total cpu time spent up to now is 8965.4 secs + + total energy = -1462.68276382 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.29E-11, avg # of iterations = 2.0 + + negative rho (up, down): 4.864E-04 0.000E+00 + + total cpu time spent up to now is 8984.5 secs + + total energy = -1462.68276381 Ry + estimated scf accuracy < 1.4E-09 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.26E-12, avg # of iterations = 12.0 + + negative rho (up, down): 4.863E-04 0.000E+00 + + total cpu time spent up to now is 9006.4 secs + + total energy = -1462.68276381 Ry + estimated scf accuracy < 3.0E-09 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.26E-12, avg # of iterations = 2.0 + + negative rho (up, down): 4.840E-04 0.000E+00 + + total cpu time spent up to now is 9025.0 secs + + total energy = -1462.68276381 Ry + estimated scf accuracy < 1.3E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-12, avg # of iterations = 2.0 + + negative rho (up, down): 4.793E-04 0.000E+00 + + total cpu time spent up to now is 9041.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -20.3978 -10.7170 -9.0198 -8.9244 -8.9244 -8.7466 -8.7097 -7.7674 + -7.7674 -7.1127 -7.0896 -6.9362 -6.9362 -6.9336 -6.8326 -6.6284 + -6.2433 -6.2433 -5.6479 -5.1879 -5.0054 -5.0054 -4.9030 -4.8521 + -4.4565 -4.4565 -4.0378 -3.5411 -2.9969 -2.9969 -2.9944 -2.9629 + -2.9569 -2.6456 -2.6456 -2.2198 -1.7750 -1.7750 -1.7628 -1.7226 + -1.7106 -1.5676 -1.5676 -1.5048 -1.3272 -1.1100 -1.0073 -0.9665 + -0.9665 -0.4289 -0.3772 -0.3772 -0.1431 -0.1152 0.0890 0.0890 + 0.0960 0.2348 0.3727 0.4656 0.4656 0.5429 0.5841 0.5841 + 0.8939 0.9353 1.1493 1.1493 + + the Fermi energy is 0.2263 ev + +! total energy = -1462.68276381 Ry + total all-electron energy = -17632.669793 Ry + estimated scf accuracy < 1.5E-10 Ry + smearing contrib. (-TS) = -0.07464696 Ry + internal energy E=F+TS = -1462.60811685 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1913.92424653 Ry + hartree contribution = 987.04583184 Ry + xc contribution = -100.23411594 Ry + ewald contribution = 822.65840822 Ry + one-center paw contrib. = -1258.15399444 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 4.793E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00066216 -0.00066216 0.02316751 + atom 2 type 1 force = 0.00600684 0.00000000 0.02939384 + atom 3 type 1 force = 0.00066216 0.00066216 0.02316751 + atom 4 type 1 force = -0.00066216 -0.00066216 0.02316751 + atom 5 type 1 force = -0.00600684 0.00000000 0.02939384 + atom 6 type 1 force = -0.00066216 0.00066216 0.02316751 + atom 7 type 1 force = -0.00000000 -0.00600684 0.02939384 + atom 8 type 1 force = 0.00000000 0.00000000 0.02663868 + atom 9 type 1 force = 0.00000000 0.00600684 0.02939384 + atom 10 type 1 force = 0.00000000 -0.00004796 -0.02781892 + atom 11 type 1 force = 0.00000000 0.00004796 -0.02781892 + atom 12 type 1 force = 0.00000000 0.00000000 -0.04137367 + atom 13 type 1 force = -0.00340487 -0.00340487 -0.02132405 + atom 14 type 1 force = -0.00340487 0.00340487 -0.02132405 + atom 15 type 1 force = -0.00004796 -0.00000000 -0.02781892 + atom 16 type 1 force = 0.00340487 -0.00340487 -0.02132405 + atom 17 type 1 force = 0.00340487 0.00340487 -0.02132405 + atom 18 type 1 force = 0.00004796 0.00000000 -0.02781892 + atom 19 type 1 force = 0.00036070 -0.00036070 -0.00001107 + atom 20 type 1 force = 0.00053536 0.00000000 0.00009849 + atom 21 type 1 force = 0.00036070 0.00036070 -0.00001107 + atom 22 type 1 force = -0.00036070 -0.00036070 -0.00001107 + atom 23 type 1 force = -0.00053536 -0.00000000 0.00009849 + atom 24 type 1 force = -0.00036070 0.00036070 -0.00001107 + atom 25 type 1 force = 0.00000000 -0.00053536 0.00009849 + atom 26 type 1 force = 0.00000000 0.00000000 -0.00021035 + atom 27 type 1 force = 0.00000000 0.00053536 0.00009849 + atom 28 type 1 force = 0.00000000 -0.00033516 0.00033266 + atom 29 type 1 force = 0.00000000 0.00033516 0.00033266 + atom 30 type 1 force = 0.00000000 0.00000000 -0.00047487 + atom 31 type 1 force = -0.00032593 -0.00032593 0.00025401 + atom 32 type 1 force = -0.00032593 0.00032593 0.00025401 + atom 33 type 1 force = -0.00033516 0.00000000 0.00033266 + atom 34 type 1 force = 0.00032593 -0.00032593 0.00025401 + atom 35 type 1 force = 0.00032593 0.00032593 0.00025401 + atom 36 type 1 force = 0.00033516 -0.00000000 0.00033266 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00094970 + + Total force = 0.002323 Total SCF correction = 0.000005 + Energy error = 8.4E-06 Ry + Gradient error = 9.5E-04 Ry/Bohr + + bfgs converged in 27 scf cycles and 25 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1462.6827638092 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999968 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999968 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999968 0.9999999968 0.0000000000 0 0 0 +Al 0.9999999968 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999968 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999954 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999954 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999954 1.4999999954 0.7071067668 0 0 0 +Al 1.4999999954 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999954 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000303687 -0.0000303687 1.3236373363 +Al 0.0029272815 0.9999999968 1.3333164550 +Al 0.0000303687 2.0000303625 1.3236337406 +Al 0.9999696282 -0.0000303687 1.3236337406 +Al 0.9970727154 0.9999999968 1.3333154963 +Al 0.9999696282 2.0000303625 1.3236327819 +Al 1.9999999938 -0.0029272815 1.3333164550 +Al 1.9999999938 0.9999999968 1.3215155951 +Al 1.9999999938 2.0029272753 1.3333154963 +Al 0.4999999984 0.5063636048 1.9555203106 +Al 0.4999999984 1.4936363890 1.9555191226 +Al 0.4999999984 2.4999999922 1.9313848384 +Al 1.4836716597 0.4836716628 1.9383617039 +Al 1.4836716597 1.5163283310 1.9383639614 +Al 1.5063636017 2.4999999922 1.9555191226 +Al 2.5163283279 0.4836716628 1.9383628919 +Al 2.5163283279 1.5163283310 1.9383617039 +Al 2.4936363859 2.4999999922 1.9555203106 +O 1.9999999985 0.9999999992 2.0468330892 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 12.71s CPU 14.18s WALL ( 1 calls) + electrons : 7708.08s CPU 8419.13s WALL ( 27 calls) + update_pot : 136.75s CPU 143.19s WALL ( 26 calls) + forces : 227.51s CPU 264.11s WALL ( 27 calls) + + Called by init_run: + wfcinit : 3.61s CPU 3.83s WALL ( 1 calls) + potinit : 5.35s CPU 5.59s WALL ( 1 calls) + hinit0 : 0.72s CPU 0.80s WALL ( 1 calls) + + Called by electrons: + c_bands : 2204.49s CPU 2233.46s WALL ( 380 calls) + sum_band : 1533.99s CPU 1856.27s WALL ( 380 calls) + v_of_rho : 332.77s CPU 394.86s WALL ( 400 calls) + newd : 1097.91s CPU 1402.33s WALL ( 400 calls) + PAW_pot : 1786.99s CPU 1787.63s WALL ( 426 calls) + mix_rho : 1030.96s CPU 1044.48s WALL ( 380 calls) + + Called by c_bands: + init_us_2 : 73.70s CPU 79.85s WALL ( 787 calls) + regterg : 1988.09s CPU 2011.43s WALL ( 380 calls) + + Called by *egterg: + rdiaghg : 7.73s CPU 7.78s WALL ( 2394 calls) + h_psi : 1568.13s CPU 1572.86s WALL ( 2428 calls) + s_psi : 206.06s CPU 206.42s WALL ( 2428 calls) + g_psi : 4.74s CPU 4.76s WALL ( 2047 calls) + + Called by h_psi: + h_psi:calbec : 192.15s CPU 193.93s WALL ( 2428 calls) + vloc_psi : 1163.94s CPU 1166.45s WALL ( 2428 calls) + add_vuspsi : 206.43s CPU 206.76s WALL ( 2428 calls) + + General routines + calbec : 265.69s CPU 268.39s WALL ( 2942 calls) + fft : 149.16s CPU 149.48s WALL ( 4622 calls) + ffts : 434.75s CPU 435.33s WALL ( 42948 calls) + fftw : 997.08s CPU 997.90s WALL ( 89096 calls) + interpolate : 23.43s CPU 24.14s WALL ( 400 calls) + + Parallel routines + + PWSCF : 2h17m CPU 2h30m WALL + + + This run was terminated on: 15:49: 2 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_hollow_site/Ref/al001_O_sites.png b/5_Al_surface/3_hollow_site/Ref/al001_O_sites.png new file mode 100644 index 0000000..de8b83c Binary files /dev/null and b/5_Al_surface/3_hollow_site/Ref/al001_O_sites.png differ diff --git a/5_Al_surface/3_hollow_site/Ref/energy.dat b/5_Al_surface/3_hollow_site/Ref/energy.dat new file mode 100644 index 0000000..018ce40 --- /dev/null +++ b/5_Al_surface/3_hollow_site/Ref/energy.dat @@ -0,0 +1,6 @@ +al001_3x3_O-hollow.out_gamma:! total energy = -1462.68276381 Ry +al001_3x3_O-hollow.out_221110:! total energy = -1463.12904232 Ry +al001_3x3_O-hollow.out_441110:! total energy = -1463.18702274 Ry +al001_3x3_O-hollow.out_661110:! total energy = -1463.18899179 Ry +al001_3x3_O-hollow.out_881110:! total energy = -1463.18897347 Ry +al001_3x3_O-hollow.out_12121110:! total energy = -1463.18897934 Ry diff --git a/5_Al_surface/3_hollow_site/al001_3x3_O-hollow.in_initial b/5_Al_surface/3_hollow_site/al001_3x3_O-hollow.in_initial new file mode 100755 index 0000000..dec772f --- /dev/null +++ b/5_Al_surface/3_hollow_site/al001_3x3_O-hollow.in_initial @@ -0,0 +1,74 @@ +&CONTROL + calculation = "relax", + pseudo_dir = "../../Pseudo", + prefix = "Al" + outdir = "./tmp", +! restart_mode = 'restart' + wf_collect = .true. +/ +&SYSTEM + nosym = .false. ! danger! + ibrav = 0, + A = 2.8546 + nat = 37, + ntyp = 2, + ecutwfc = 40.D0, + ecutrho = 320.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF +O 1.0 O.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999976 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999953 0.0000000000 0 0 0 +Al 0.9999999976 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999976 0.9999999976 0.0000000000 0 0 0 +Al 0.9999999976 1.9999999953 0.0000000000 0 0 0 +Al 1.9999999953 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999953 0.9999999976 0.0000000000 0 0 0 +Al 1.9999999953 1.9999999953 0.0000000000 0 0 0 +Al 0.4999999988 0.4999999988 0.7071067673 0 0 0 +Al 0.4999999988 1.4999999965 0.7071067673 0 0 0 +Al 0.4999999988 2.4999999941 0.7071067673 0 0 0 +Al 1.4999999965 0.4999999988 0.7071067673 0 0 0 +Al 1.4999999965 1.4999999965 0.7071067673 0 0 0 +Al 1.4999999965 2.4999999941 0.7071067673 0 0 0 +Al 2.4999999941 0.4999999988 0.7071067673 0 0 0 +Al 2.4999999941 1.4999999965 0.7071067673 0 0 0 +Al 2.4999999941 2.4999999941 0.7071067673 0 0 0 +Al 0.0000000000 0.0000000000 1.4307627046 1 1 1 +Al 0.0000000000 0.9999999976 1.4307591089 1 1 1 +Al 0.0000000000 1.9999999953 1.4307591089 1 1 1 +Al 0.9999999976 0.0000000000 1.4307591089 1 1 1 +Al 0.9999999976 0.9999999976 1.4307581502 1 1 1 +Al 0.9999999976 1.9999999953 1.4307581502 1 1 1 +Al 1.9999999953 0.0000000000 1.4307591089 1 1 1 +Al 1.9999999953 0.9999999976 1.4307581502 1 1 1 +Al 1.9999999953 1.9999999953 1.4307581502 1 1 1 +Al 0.4999999988 0.4999999988 2.1566262357 1 1 1 +Al 0.4999999988 1.4999999965 2.1566250477 1 1 1 +Al 0.4999999988 2.4999999941 2.1566262357 1 1 1 +Al 1.4999999965 0.4999999988 2.1566250477 1 1 1 +Al 1.4999999965 1.4999999965 2.1566273052 1 1 1 +Al 1.4999999965 2.4999999941 2.1566250477 1 1 1 +Al 2.4999999941 0.4999999988 2.1566262357 1 1 1 +Al 2.4999999941 1.4999999965 2.1566250477 1 1 1 +Al 2.4999999941 2.4999999941 2.1566262357 1 1 1 +O 2.0 1.0 2.41 0 0 1 +K_POINTS {gamma} diff --git a/5_Al_surface/3_hollow_site/al001_3x3_O-hollow.in_relaxed b/5_Al_surface/3_hollow_site/al001_3x3_O-hollow.in_relaxed new file mode 100755 index 0000000..82bae8a --- /dev/null +++ b/5_Al_surface/3_hollow_site/al001_3x3_O-hollow.in_relaxed @@ -0,0 +1,77 @@ +&CONTROL + calculation = "relax", + pseudo_dir = "../../Pseudo", + prefix = "Al" + outdir = "./tmp", + restart_mode = 'restart' + wf_collect = .true. +/ +&SYSTEM + nosym = .false. ! danger! + ibrav = 0, + A = 2.8546 + nat = 37, + ntyp = 2, + ecutwfc = 40.D0, + ecutrho = 320.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , + startingpot = "file" + startingwfc = 'atomic' +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF +O 1.0 O.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999938 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999938 0.0000000000 0 0 0 +Al 1.9999999938 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999938 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999938 1.9999999938 0.0000000000 0 0 0 +Al 0.4999999984 0.4999999984 0.7071067668 0 0 0 +Al 0.4999999984 1.4999999955 0.7071067668 0 0 0 +Al 0.4999999984 2.4999999922 0.7071067668 0 0 0 +Al 1.4999999955 0.4999999984 0.7071067668 0 0 0 +Al 1.4999999955 1.4999999955 0.7071067668 0 0 0 +Al 1.4999999955 2.4999999922 0.7071067668 0 0 0 +Al 2.4999999922 0.4999999984 0.7071067668 0 0 0 +Al 2.4999999922 1.4999999955 0.7071067668 0 0 0 +Al 2.4999999922 2.4999999922 0.7071067668 0 0 0 +Al 0.0000994593 -0.0000994593 1.4254817586 +Al -0.0068893666 0.9999999969 1.4529023311 +Al 0.0000994593 2.0000994532 1.4254781629 +Al 0.9999005376 -0.0000994593 1.4254781629 +Al 1.0068893636 0.9999999969 1.4529013724 +Al 0.9999005376 2.0000994532 1.4254772042 +Al 1.9999999938 0.0068893666 1.4529023311 +Al 1.9999999938 0.9999999969 1.3851891229 +Al 1.9999999938 1.9931106272 1.4529013724 +Al 0.4999999984 0.4983177433 2.1662201593 +Al 0.4999999984 1.5016822506 2.1662189713 +Al 0.4999999984 2.4999999922 2.1512226071 +Al 1.5145993730 0.5145993761 2.1644756918 +Al 1.5145993730 1.4854006178 2.1644779493 +Al 1.4983177402 2.4999999922 2.1662189713 +Al 2.4854006147 0.5145993761 2.1644768798 +Al 2.4854006147 1.4854006178 2.1644756918 +Al 2.5016822475 2.4999999922 2.1662201593 +O 1.9999999985 0.9999999993 2.4126302520 0 0 1 +K_POINTS {automatic} +6 6 1 1 1 0 diff --git a/5_Al_surface/3_top_site/README.md b/5_Al_surface/3_top_site/README.md new file mode 100644 index 0000000..1461e90 --- /dev/null +++ b/5_Al_surface/3_top_site/README.md @@ -0,0 +1,102 @@ +# Adsorption of O on Al(001): general strategies + +Here we will compute the adsorption energy of an O atom on the Ag(001) surface. + + + +When considering adsorption of oxygen, it is more common to compute the oxygen atom energy from that of the O2 molecule, since adsorption usually involved the molecular species. + +Surface optimizations are slow calculations so it is important to identify a good strategy. + + + +## Input file + +We will start from the relaxed coordinates of the Al(001) surface. +We add by hand an O atom in a chosen site. For simplicity, we will start with the on-top site. + + + +Our choice of a (3x3) surface unit cell determines the coverage: we will let the O atom occupy only 1 of 9 possible sites, hence the coverage is 1/9 = 0.11 ML (monolayer). This value is relevant if we wish to compare with experimental adsorption or work function measurement. Here we are using a (3x3) cell for illustrative purposes only. + +How high do we put the O atom? It is important to have a reasonable starting geometry - as close as possible to the final result! - otherwise the optimization can take a long time. +Hence we need an estimate of the Al-O bond distance. Looking at the literature, e.g. a study of Al2O3 [1], we estimate a range of 1.70-2.10A, depending on the coordination. + +Let's start then with an Al-O distance of 1.72A. +Recall `alat=2.8546`, thus we place the O atom about 0.61 alat units above an Al atom in the top layer. + + ``` + % cat al001_3x3_O-top.in_INITIAL + [...] + &SYSTEM + nosym = .false. ! danger! + ibrav = 0, + A = 2.8546 + nat = 37, + ntyp = 2, + ecutwfc = 40.D0, + ecutrho = 320.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, + [...] + Al 2.5000000 2.5000000 2.1566262 + O 1.5000000 1.5000000 2.7600000 0 0 1 <- Fix O laterally + K_POINTS {automatic} + 6 6 1 1 1 0 + ``` +Besides that, note that we take the same cutoff as oxygen - i.e., the largest cutoff of O (40Ry) or Al (20Ry), and the smearing chosen for Al(001). +We are now ready to compute the relaxed geometry. + +### Parallelization + + + +### Convergence with k-points + +Now that you know how to make better use of the multi-core environment, compute the adsorption energy for the top site in an efficient manner. For instance: + + ``` + % mpirun -np 4 pw.x < al001_3x3_O-top.in >& al001_3x3_O-top.out_221110 & <- Use 221 110 grid + % grep Total al001_3x3_O-top.out_221110 + % vi al001_3x3_O-top.in <- increase to 441 110, read old charge density/potential + % cat al001_3x3_O-top.in + &CONTROL + restart_mode = 'restart' <- will try to restart from the last atomic positions + [...] + &ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , + startingpot = 'file' <- read from 221 110 calculation + startingwfc = 'atomic' <- don't read as #nkpt will differ + / + % pw.x < al001_3x3_O-top.in ^C <- check quickly number of k-points (3) + % mpirun -np 6 pw.x -npool 3 < al001_3x3_O-top.in > al001_3x3_O-top.out_441110 + ``` +To be absolutely sure that the code is using the latest positions when restarting, simply copy the last ATOMIC_POSITIONS block from the output and paste them into the input file. In any case, check in the output what positions are being used. + +At each step compute the adsorption energy and check its convergence with k-points. Check also the Al-O bond distance. +A spreadsheet can be useful to keep track of the various runs. + +You should eventually obtain something like this: + + + +Observations: +- While gamma and 221110 both use a single k-point, the gamma_only choice is significantly poorer. It would be better to run a first rough relaxation with 221110, and restart from there. +- Convergence is achieved for a 661110 grid (6 k-points) +- Hollow site is significantly more favoured over top site. +- The absolute value of E_ads varies a lot depending on the treatment of spin in the single atom. +- Take care when comparing with other works, for example 3.3 eV is reported for hollow site adsorption in [2]. Discrepancies arise in many places: spin, number of slab layers, pseudopotential, etc. + + + + + +[1] M. Young et al, ACS Appl.Mater. Interfaces 2020,12, 22804−22814 +Probing the Atomic-Scale Structure of Amorphous Aluminum Oxide Grown by Atomic Layer Deposition + +[2] G. G. Khan et al, Journal of Physics and Chemistry of Solids 70(2):298-302 +Ab-initio pseudopotential study of electronic structure and chemisorption of oxygen on aluminium surface +DOI: 10.1016/j.jpcs.2008.10.017 diff --git a/5_Al_surface/3_top_site/Ref/ads_eqn.png b/5_Al_surface/3_top_site/Ref/ads_eqn.png new file mode 100644 index 0000000..be76893 Binary files /dev/null and b/5_Al_surface/3_top_site/Ref/ads_eqn.png differ diff --git a/5_Al_surface/3_top_site/Ref/ads_table.png b/5_Al_surface/3_top_site/Ref/ads_table.png new file mode 100644 index 0000000..5c6da6b Binary files /dev/null and b/5_Al_surface/3_top_site/Ref/ads_table.png differ diff --git a/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_12121110 b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_12121110 new file mode 100644 index 0000000..e20db73 --- /dev/null +++ b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_12121110 @@ -0,0 +1,671 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 15:39:31 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 14 processors + + MPI processes distributed on 1 nodes + 24994 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 7 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 3332 1670 442 546072 193176 27050 + Max 3333 1671 443 546077 193177 27061 + Sum 6665 3341 885 1092149 386353 54111 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4291457 ) + 20 Al tau( 20) = ( 0.0000000 1.0007152 1.4309395 ) + 21 Al tau( 21) = ( 0.0000000 1.9992848 1.4309395 ) + 22 Al tau( 22) = ( 1.0007152 0.0000000 1.4309395 ) + 23 Al tau( 23) = ( 0.9916776 0.9916776 1.4249834 ) + 24 Al tau( 24) = ( 0.9916776 2.0083224 1.4249834 ) + 25 Al tau( 25) = ( 1.9992848 0.0000000 1.4309395 ) + 26 Al tau( 26) = ( 2.0083224 0.9916776 1.4249834 ) + 27 Al tau( 27) = ( 2.0083224 2.0083224 1.4249834 ) + 28 Al tau( 28) = ( 0.5012291 0.5012291 2.1565915 ) + 29 Al tau( 29) = ( 0.4971216 1.5000000 2.1725093 ) + 30 Al tau( 30) = ( 0.5012291 2.4987709 2.1565915 ) + 31 Al tau( 31) = ( 1.5000000 0.4971216 2.1725093 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.0556244 ) + 33 Al tau( 33) = ( 1.5000000 2.5028784 2.1725093 ) + 34 Al tau( 34) = ( 2.4987709 0.5012291 2.1565915 ) + 35 Al tau( 35) = ( 2.5028784 1.5000000 2.1725093 ) + 36 Al tau( 36) = ( 2.4987709 2.4987709 2.1565915 ) + 37 O tau( 37) = ( 1.5000000 1.5000000 2.6435558 ) + + number of k points= 21 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0138889 0.0138889 0.0000000), wk = 0.0555556 + k( 2) = ( 0.0138889 0.0416667 0.0000000), wk = 0.1111111 + k( 3) = ( 0.0138889 0.0694444 0.0000000), wk = 0.1111111 + k( 4) = ( 0.0138889 0.0972222 0.0000000), wk = 0.1111111 + k( 5) = ( 0.0138889 0.1250000 0.0000000), wk = 0.1111111 + k( 6) = ( 0.0138889 0.1527778 0.0000000), wk = 0.1111111 + k( 7) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0555556 + k( 8) = ( 0.0416667 0.0694444 0.0000000), wk = 0.1111111 + k( 9) = ( 0.0416667 0.0972222 0.0000000), wk = 0.1111111 + k( 10) = ( 0.0416667 0.1250000 0.0000000), wk = 0.1111111 + k( 11) = ( 0.0416667 0.1527778 0.0000000), wk = 0.1111111 + k( 12) = ( 0.0694444 0.0694444 0.0000000), wk = 0.0555556 + k( 13) = ( 0.0694444 0.0972222 0.0000000), wk = 0.1111111 + k( 14) = ( 0.0694444 0.1250000 0.0000000), wk = 0.1111111 + k( 15) = ( 0.0694444 0.1527778 0.0000000), wk = 0.1111111 + k( 16) = ( 0.0972222 0.0972222 0.0000000), wk = 0.0555556 + k( 17) = ( 0.0972222 0.1250000 0.0000000), wk = 0.1111111 + k( 18) = ( 0.0972222 0.1527778 0.0000000), wk = 0.1111111 + k( 19) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0555556 + k( 20) = ( 0.1250000 0.1527778 0.0000000), wk = 0.1111111 + k( 21) = ( 0.1527778 0.1527778 0.0000000), wk = 0.0555556 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 1016.75 MB + + Estimated total dynamical RAM > 12.34 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.467E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 22.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + c_bands: 3 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 20.9 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + c_bands: 2 eigenvalues not converged + ethr = 5.06E-08, avg # of iterations = 17.4 + + negative rho (up, down): 5.484E-04 0.000E+00 + + total cpu time spent up to now is 217.5 secs + + total energy = -1463.09428283 Ry + estimated scf accuracy < 0.00000063 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.52E-10, avg # of iterations = 14.5 + + negative rho (up, down): 5.488E-04 0.000E+00 + + total cpu time spent up to now is 277.7 secs + + total energy = -1463.09428479 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 4.4 + + negative rho (up, down): 5.467E-04 0.000E+00 + + total cpu time spent up to now is 310.7 secs + + End of self-consistent calculation + + k = 0.0139 0.0139 0.0000 ( 48331 PWs) bands (ev): + + -16.7966 -10.6610 -9.2982 -8.8340 -8.8274 -8.5037 -8.4950 -7.4959 + -7.4942 -7.2013 -7.1669 -7.1104 -7.0238 -6.7089 -6.6868 -6.3730 + -5.7118 -5.4259 -5.4007 -5.3900 -5.3499 -5.1004 -5.0728 -5.0084 + -4.3297 -3.6586 -3.3864 -3.3424 -3.1762 -3.1433 -3.0759 -2.7708 + -2.7374 -2.5748 -2.4876 -2.4857 -2.3985 -2.1254 -2.0198 -1.9739 + -1.7633 -1.7419 -1.6982 -1.6024 -1.5961 -1.5777 -1.3779 -1.2231 + -1.1495 -0.7882 -0.5240 -0.5228 -0.4424 -0.4418 -0.4328 -0.3647 + -0.2508 -0.1493 -0.1081 -0.0726 0.0308 0.0393 0.0595 0.0682 + 0.3278 0.3720 0.5735 0.8938 + + k = 0.0139 0.0417 0.0000 ( 48320 PWs) bands (ev): + + -16.7966 -10.6331 -9.2708 -9.1338 -8.8031 -8.4719 -8.1426 -7.7928 + -7.4678 -7.3239 -7.1627 -7.1001 -6.9959 -6.8108 -6.3465 -6.0242 + -6.0051 -5.6938 -5.6731 -5.3562 -5.0539 -5.0267 -4.7304 -4.7184 + -4.3080 -3.9320 -3.7675 -3.6303 -3.1433 -3.0555 -2.9816 -2.7996 + -2.7244 -2.5603 -2.4742 -2.4282 -2.2019 -2.1878 -2.0519 -2.0052 + -1.9824 -1.8660 -1.8396 -1.8132 -1.6547 -1.4082 -1.3438 -1.1578 + -1.0406 -0.8498 -0.7907 -0.7365 -0.5750 -0.5546 -0.4466 -0.3264 + -0.2967 -0.1659 -0.0635 -0.0217 0.1309 0.2123 0.2560 0.3659 + 0.3784 0.5257 0.7085 0.9401 + + k = 0.0139 0.0694 0.0000 ( 48291 PWs) bands (ev): + + -16.7966 -10.5773 -9.4105 -9.2155 -8.7480 -8.4170 -8.0652 -7.7592 + -7.5960 -7.4134 -7.2683 -7.1075 -7.0467 -6.4351 -6.2747 -5.9734 + -5.9598 -5.9306 -5.6477 -5.3046 -4.9812 -4.6773 -4.3858 -4.3525 + -4.3506 -4.2824 -4.1527 -3.8768 -3.2143 -3.1030 -3.0758 -2.8063 + -2.6962 -2.6345 -2.5719 -2.4366 -2.4161 -2.2997 -2.1396 -2.0459 + -1.9923 -1.9136 -1.8224 -1.6945 -1.4816 -1.4254 -1.3030 -1.2039 + -1.1683 -1.1391 -1.0904 -0.9542 -0.8094 -0.7464 -0.4358 -0.1922 + -0.1570 -0.0657 0.1002 0.1515 0.1847 0.4219 0.5104 0.5488 + 0.6826 0.7856 0.8986 0.9456 + + k = 0.0139 0.0972 0.0000 ( 48293 PWs) bands (ev): + + -16.7966 -10.4937 -9.6597 -9.1332 -8.6654 -8.3350 -8.3102 -7.8420 + -7.5138 -7.3514 -7.3294 -7.0258 -6.9689 -6.5168 -6.2086 -6.1665 + -6.0291 -5.5675 -5.2480 -5.2256 -4.9106 -4.9031 -4.4448 -4.2921 + -4.2109 -4.0895 -3.9684 -3.9470 -3.6352 -3.4184 -3.2081 -3.0102 + -2.9248 -2.6966 -2.5325 -2.3464 -2.3292 -2.3147 -2.2125 -2.0384 + -1.9313 -1.8996 -1.8683 -1.7353 -1.6642 -1.6276 -1.5679 -1.4856 + -1.2796 -1.2159 -1.0766 -0.9213 -0.7075 -0.6489 -0.4742 -0.3359 + -0.0979 0.1422 0.1986 0.2694 0.4032 0.4484 0.6300 0.7030 + 0.7933 0.8562 0.9020 0.9762 + + k = 0.0139 0.1250 0.0000 ( 48304 PWs) bands (ev): + + -16.7966 -10.3822 -9.8816 -9.0236 -8.5555 -8.5290 -8.2248 -8.0609 + -7.7319 -7.2234 -6.9273 -6.9042 -6.8684 -6.7302 -6.4246 -6.3713 + -5.6180 -5.4314 -5.1418 -5.1203 -4.8271 -4.8007 -4.6416 -4.3377 + -4.1645 -4.0753 -3.8854 -3.7016 -3.6375 -3.5608 -3.5322 -3.3958 + -2.9113 -2.6748 -2.5227 -2.4924 -2.4289 -2.2799 -2.2405 -2.1696 + -2.0857 -1.9817 -1.8798 -1.8208 -1.7679 -1.6792 -1.6366 -1.4488 + -1.3005 -1.2259 -1.1059 -0.9842 -0.8437 -0.5291 -0.4092 -0.2921 + 0.0036 0.0382 0.2241 0.3476 0.4021 0.5451 0.6231 0.6808 + 0.8967 1.0021 1.1494 1.2265 + + k = 0.0139 0.1528 0.0000 ( 48302 PWs) bands (ev): + + -16.7966 -10.2430 -10.0761 -8.8873 -8.7200 -8.4179 -8.2531 -8.0876 + -7.9232 -7.0880 -6.9277 -6.7808 -6.7470 -6.6134 -6.5399 -6.4515 + -5.9663 -5.1413 -4.9917 -4.8354 -4.6916 -4.6733 -4.6526 -4.5099 + -4.3760 -4.2203 -3.9824 -3.9118 -3.7593 -3.4222 -3.1657 -3.0844 + -2.9915 -2.7898 -2.7559 -2.6459 -2.6137 -2.4944 -2.3253 -2.2388 + -2.1242 -2.0180 -1.9376 -1.8127 -1.7066 -1.6050 -1.5255 -1.4406 + -1.3107 -1.2078 -1.0575 -0.9198 -0.7629 -0.6787 -0.6752 -0.3679 + -0.1088 0.1248 0.2161 0.3954 0.4250 0.6366 0.7874 0.9339 + 1.0277 1.0928 1.2248 1.4264 + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.7966 -10.6052 -9.2434 -9.1091 -9.1033 -8.1200 -8.1106 -7.7696 + -7.7615 -7.6232 -7.1017 -6.7853 -6.7835 -6.6543 -6.6325 -6.3012 + -5.6953 -5.6752 -5.6044 -5.3375 -5.3349 -4.7237 -4.6712 -4.3949 + -4.3132 -4.1734 -3.7541 -3.7276 -3.3337 -3.2941 -2.9700 -2.9500 + -2.5859 -2.5641 -2.4837 -2.3908 -2.3852 -2.1976 -2.0977 -2.0197 + -1.9657 -1.9626 -1.8559 -1.8179 -1.6500 -1.3288 -1.2696 -1.1106 + -1.0291 -0.9705 -0.7683 -0.6752 -0.6663 -0.5729 -0.4989 -0.4128 + -0.3949 -0.3642 -0.0463 0.0208 0.2065 0.3555 0.3839 0.4228 + 0.6873 0.7455 0.8067 0.8276 + + k = 0.0417 0.0694 0.0000 ( 48291 PWs) bands (ev): + + -16.7966 -10.5494 -9.3829 -9.1882 -9.0509 -8.0614 -8.0372 -7.8966 + -7.7328 -7.7097 -7.0483 -6.9146 -6.7306 -6.5698 -6.4083 -6.2651 + -5.9202 -5.6169 -5.5739 -5.3016 -4.9662 -4.6484 -4.4977 -4.3456 + -4.3239 -4.2004 -4.0157 -3.6890 -3.5573 -3.1961 -3.0689 -3.0078 + -2.9412 -2.8806 -2.6371 -2.4646 -2.4195 -2.2465 -2.1706 -1.9826 + -1.9437 -1.8369 -1.7883 -1.7006 -1.6426 -1.4505 -1.2171 -1.1882 + -1.1048 -0.9772 -0.9501 -0.8680 -0.7783 -0.6046 -0.5277 -0.3678 + -0.2857 -0.2396 0.0696 0.1888 0.2731 0.4343 0.4919 0.6048 + 0.6626 0.7468 0.7908 0.9949 + + k = 0.0417 0.0972 0.0000 ( 48284 PWs) bands (ev): + + -16.7966 -10.4658 -9.6320 -9.1059 -8.9682 -8.2834 -8.1432 -7.9781 + -7.6296 -7.3221 -7.1594 -6.9710 -6.8096 -6.6503 -6.1580 -6.0030 + -5.8622 -5.8433 -5.5101 -4.9051 -4.8839 -4.7290 -4.5747 -4.5596 + -4.1643 -3.9359 -3.7798 -3.6377 -3.6199 -3.5983 -3.4762 -3.3963 + -2.8940 -2.8418 -2.6511 -2.6142 -2.4380 -2.3413 -2.3028 -2.1344 + -1.9170 -1.8410 -1.7369 -1.7035 -1.6657 -1.5719 -1.3514 -1.3173 + -1.2669 -1.0676 -1.0585 -0.7591 -0.6254 -0.4692 -0.3714 -0.3000 + -0.2630 -0.1957 -0.0171 0.1943 0.3966 0.4413 0.5318 0.6627 + 0.7812 0.8331 0.9392 1.1411 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.7966 -10.3543 -9.8539 -8.9962 -8.8579 -8.5019 -8.3626 -7.8687 + -7.5209 -7.3771 -7.0360 -6.8876 -6.8551 -6.5459 -6.3629 -6.0573 + -5.5925 -5.4330 -5.4079 -5.4028 -4.9335 -4.4869 -4.4570 -4.1793 + -4.1419 -4.0747 -3.9805 -3.9622 -3.6064 -3.5121 -3.5043 -3.2475 + -3.0900 -3.0502 -2.8348 -2.7330 -2.4686 -2.3382 -2.3022 -2.1987 + -2.0637 -1.8964 -1.8263 -1.7788 -1.6257 -1.6185 -1.4824 -1.3994 + -1.2529 -1.2122 -1.0381 -0.7898 -0.5858 -0.4837 -0.2240 -0.2053 + -0.0586 0.0418 0.0920 0.2353 0.2520 0.2866 0.4896 0.6342 + 0.7518 0.9480 1.2371 1.3891 + + k = 0.0417 0.1528 0.0000 ( 48301 PWs) bands (ev): + + -16.7965 -10.2151 -10.0483 -8.8599 -8.7202 -8.6926 -8.5549 -7.7320 + -7.5681 -7.3850 -7.2227 -6.7362 -6.5507 -6.4278 -6.3981 -6.2438 + -5.9393 -5.2807 -5.1293 -5.0977 -4.9793 -4.6373 -4.5059 -4.3314 + -4.1829 -4.0407 -3.9535 -3.7582 -3.6795 -3.5822 -3.3803 -3.2607 + -3.2062 -3.1132 -2.7986 -2.7456 -2.6748 -2.4739 -2.3753 -2.1934 + -2.1323 -1.9926 -1.9051 -1.7193 -1.6456 -1.5039 -1.4927 -1.4320 + -1.3613 -1.2006 -1.0688 -0.8428 -0.5822 -0.3496 -0.2334 -0.1134 + -0.0871 -0.0068 0.0529 0.1251 0.3287 0.4747 0.5988 0.7155 + 0.9437 0.9630 1.1284 1.3021 + + k = 0.0694 0.0694 0.0000 ( 48265 PWs) bands (ev): + + -16.7966 -10.4936 -9.3304 -9.3246 -9.1330 -8.1706 -7.9898 -7.9770 + -7.6825 -7.6712 -6.9974 -6.8362 -6.5472 -6.5239 -6.3588 -6.3502 + -5.9122 -5.8064 -5.2305 -5.2300 -4.9314 -4.7529 -4.2952 -4.2933 + -4.2806 -4.2581 -4.1453 -3.6605 -3.2680 -3.2303 -3.1845 -3.1792 + -3.1449 -3.0995 -3.0182 -2.9857 -2.3630 -2.2945 -2.1939 -1.9704 + -1.9271 -1.8689 -1.8282 -1.6226 -1.5454 -1.4290 -1.1593 -1.0953 + -1.0115 -0.9347 -0.8595 -0.7867 -0.6965 -0.6814 -0.6294 -0.6203 + -0.2105 -0.1062 0.1898 0.1925 0.2451 0.3153 0.5126 0.6012 + 0.6594 0.6883 0.8140 0.9922 + + k = 0.0694 0.0972 0.0000 ( 48277 PWs) bands (ev): + + -16.7966 -10.4100 -9.5766 -9.2445 -9.0507 -8.4176 -8.2289 -7.9014 + -7.5951 -7.2677 -7.0898 -6.9075 -6.7787 -6.2769 -6.1310 -6.1057 + -5.9520 -5.7696 -5.4685 -4.9856 -4.8352 -4.8300 -4.5370 -4.2115 + -4.1926 -4.1028 -3.8839 -3.7344 -3.5611 -3.4331 -3.4158 -3.3613 + -3.2756 -3.0773 -2.9463 -2.8246 -2.5828 -2.4075 -2.3781 -2.2173 + -2.1605 -1.8880 -1.7627 -1.6743 -1.4770 -1.3332 -1.1486 -1.1008 + -1.0383 -0.9351 -0.7954 -0.7138 -0.6532 -0.5607 -0.5246 -0.4217 + -0.4050 -0.2120 0.0466 0.2450 0.2760 0.4038 0.6519 0.7272 + 0.7786 0.8674 0.9575 1.1063 + + k = 0.0694 0.1250 0.0000 ( 48305 PWs) bands (ev): + + -16.7965 -10.2986 -9.7983 -9.1340 -8.9411 -8.6376 -8.4472 -7.7925 + -7.4861 -7.3039 -6.9965 -6.8334 -6.8033 -6.3196 -6.1622 -5.7048 + -5.6954 -5.6562 -5.5355 -5.3509 -5.1915 -4.4340 -4.2406 -4.1316 + -4.0972 -4.0930 -4.0777 -4.0028 -3.6322 -3.6208 -3.5562 -3.4670 + -3.0429 -2.9723 -2.9061 -2.8328 -2.7750 -2.6167 -2.4520 -2.3608 + -2.2794 -1.9988 -1.7953 -1.6629 -1.6077 -1.4433 -1.2624 -1.1470 + -0.9496 -0.8920 -0.7553 -0.6853 -0.6123 -0.5228 -0.4808 -0.4157 + -0.2405 -0.0956 0.1676 0.2922 0.3818 0.5030 0.6019 0.6934 + 0.7929 0.8365 1.0000 1.0990 + + k = 0.0694 0.1528 0.0000 ( 48303 PWs) bands (ev): + + -16.7965 -10.1595 -9.9927 -8.9959 -8.8305 -8.8047 -8.6379 -7.6566 + -7.4935 -7.3497 -7.1862 -6.6820 -6.4930 -6.3714 -6.0310 -5.8920 + -5.8644 -5.5447 -5.3717 -5.2456 -5.0582 -4.7694 -4.5829 -3.9877 + -3.9740 -3.9418 -3.9124 -3.8121 -3.7994 -3.6886 -3.6788 -3.4881 + -3.2441 -3.0685 -2.8944 -2.7730 -2.6928 -2.6232 -2.5347 -2.4783 + -2.1349 -2.1232 -1.8750 -1.8174 -1.6309 -1.4326 -1.3944 -1.2087 + -1.0802 -0.8556 -0.7611 -0.6673 -0.5093 -0.4634 -0.3583 -0.2981 + -0.0741 0.0210 0.1284 0.1634 0.3848 0.4836 0.5215 0.6158 + 0.9508 0.9876 1.1047 1.2869 + + k = 0.0972 0.0972 0.0000 ( 48275 PWs) bands (ev): + + -16.7965 -10.3265 -9.4960 -9.4909 -8.9685 -8.6651 -8.1546 -8.1391 + -7.3313 -7.1920 -7.1796 -6.8303 -6.3847 -6.3612 -6.0752 -5.9808 + -5.8631 -5.8625 -5.2201 -5.0713 -5.0712 -4.7629 -4.7384 -4.1506 + -4.0466 -3.9749 -3.9540 -3.8149 -3.8008 -3.4900 -3.4798 -3.3398 + -3.2180 -3.0694 -3.0593 -2.9086 -2.7932 -2.6661 -2.5703 -2.3389 + -2.1368 -1.8838 -1.8189 -1.6617 -1.4425 -1.3007 -1.0876 -0.9829 + -0.9512 -0.8933 -0.8403 -0.7402 -0.6811 -0.4778 -0.4252 -0.3364 + -0.3333 -0.1635 0.0676 0.1277 0.1512 0.4792 0.8915 0.9024 + 0.9225 0.9442 1.0156 1.1126 + + k = 0.0972 0.1250 0.0000 ( 48248 PWs) bands (ev): + + -16.7965 -10.2151 -9.7151 -9.3827 -8.8856 -8.8588 -8.3654 -8.0375 + -7.5477 -7.0773 -6.7526 -6.7243 -6.5888 -6.2423 -5.9421 -5.9091 + -5.7611 -5.4670 -5.4180 -5.2888 -5.2627 -4.6773 -4.6350 -4.4741 + -4.1740 -4.0059 -3.9398 -3.7492 -3.7040 -3.4949 -3.4023 -3.3800 + -3.2705 -3.2225 -3.1629 -2.9284 -2.7710 -2.6854 -2.5664 -2.4830 + -2.2247 -1.9286 -1.8466 -1.6902 -1.5438 -1.2940 -1.2284 -1.1422 + -1.0246 -0.8659 -0.8334 -0.6834 -0.6332 -0.4872 -0.2725 -0.2666 + -0.0649 -0.0459 0.0674 0.2618 0.3430 0.4651 0.6210 0.7626 + 0.9235 1.0251 1.1863 1.2315 + + k = 0.0972 0.1528 0.0000 ( 48260 PWs) bands (ev): + + -16.7965 -10.0761 -9.9094 -9.2444 -9.0786 -8.7226 -8.5560 -7.9015 + -7.7376 -6.9416 -6.7787 -6.6013 -6.4158 -6.2904 -5.8089 -5.7852 + -5.6456 -5.5906 -5.4859 -5.4636 -5.0064 -4.9793 -4.5181 -4.5015 + -4.3556 -4.1904 -3.8344 -3.7276 -3.6504 -3.5683 -3.4342 -3.3180 + -3.2569 -3.0923 -3.0636 -2.9877 -2.9276 -2.9066 -2.5750 -2.3344 + -2.1529 -2.0140 -1.8476 -1.7639 -1.5467 -1.5168 -1.3712 -1.2203 + -1.1137 -0.9004 -0.6726 -0.6159 -0.5422 -0.2929 -0.2648 -0.1636 + -0.1044 -0.0726 -0.0223 0.2705 0.3515 0.6433 0.7454 0.9039 + 1.0482 1.1007 1.1436 1.1972 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.7965 -10.1039 -9.6066 -9.6018 -9.1062 -8.7493 -8.2646 -8.2473 + -7.7649 -6.6520 -6.6355 -6.6186 -6.1841 -6.1695 -6.1444 -6.0715 + -5.6397 -5.3642 -5.3354 -5.1697 -5.1578 -4.8843 -4.8674 -4.6861 + -4.6818 -3.9124 -3.8935 -3.8395 -3.4695 -3.4487 -3.3992 -3.3812 + -3.3192 -3.2844 -3.2834 -2.9596 -2.8695 -2.8585 -2.4377 -2.2346 + -2.1883 -2.0522 -1.8113 -1.6816 -1.5909 -1.3920 -1.3853 -1.1851 + -1.1280 -1.0549 -0.9172 -0.8395 -0.4201 -0.3504 -0.2630 -0.1359 + 0.0253 0.2009 0.2748 0.3675 0.3908 0.4401 0.5425 0.7908 + 1.0305 1.0395 1.1615 1.2605 + + k = 0.1250 0.1528 0.0000 ( 48229 PWs) bands (ev): + + -16.7965 -9.9649 -9.7983 -9.4657 -9.2997 -8.6130 -8.4469 -8.1196 + -7.9551 -6.5092 -6.4938 -6.3463 -6.3174 -6.1824 -5.9965 -5.8106 + -5.7017 -5.6960 -5.2278 -5.2098 -5.0591 -5.0303 -4.8745 -4.8679 + -4.4095 -4.3890 -3.9353 -3.7715 -3.7279 -3.6046 -3.5517 -3.2545 + -3.2099 -3.1016 -3.0300 -2.9568 -2.8858 -2.6220 -2.5043 -2.4726 + -2.1468 -1.9452 -1.9073 -1.6938 -1.6350 -1.5500 -1.3529 -1.2490 + -1.2108 -1.0383 -0.9379 -0.8349 -0.6331 -0.3727 -0.2796 -0.0161 + 0.1256 0.4056 0.4318 0.4670 0.4863 0.5241 0.7353 0.7414 + 0.8373 0.9973 1.0648 1.1271 + + k = 0.1528 0.1528 0.0000 ( 48245 PWs) bands (ev): + + -16.7965 -9.8261 -9.6619 -9.6574 -9.4933 -8.4766 -8.3197 -8.3017 + -8.1451 -6.3661 -6.2386 -6.1497 -6.0589 -6.0400 -5.9699 -5.8976 + -5.8749 -5.5793 -5.5511 -5.4133 -5.3939 -4.7584 -4.7273 -4.5850 + -4.5805 -4.2772 -4.2618 -4.1263 -4.0867 -3.6044 -3.4992 -3.3809 + -3.2381 -2.9010 -2.7403 -2.6413 -2.6316 -2.6183 -2.4765 -2.4542 + -2.2985 -2.1678 -2.0714 -1.7539 -1.6322 -1.4880 -1.3602 -1.2361 + -1.1655 -1.1116 -0.9870 -0.9514 -0.9150 -0.5434 0.0807 0.1724 + 0.2597 0.3549 0.3946 0.4336 0.5854 0.5936 0.6779 0.9132 + 0.9305 1.0455 1.1023 1.1130 + + the Fermi energy is -0.0953 ev + +! total energy = -1463.09428485 Ry + total all-electron energy = -17633.081314 Ry + estimated scf accuracy < 0.00000004 Ry + smearing contrib. (-TS) = 0.00239087 Ry + internal energy E=F+TS = -1463.09667573 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1641.80475909 Ry + hartree contribution = 849.56579647 Ry + xc contribution = -98.56110209 Ry + ewald contribution = 685.66189529 Ry + one-center paw contrib. = -1257.95850632 Ry + + convergence has been achieved in 3 iterations + + negative rho (up, down): 5.467E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00488916 + atom 2 type 1 force = 0.00000000 0.00039506 -0.00541681 + atom 3 type 1 force = 0.00000000 -0.00039506 -0.00541681 + atom 4 type 1 force = 0.00039506 0.00000000 -0.00541681 + atom 5 type 1 force = -0.00019541 -0.00019541 -0.00412745 + atom 6 type 1 force = -0.00019541 0.00019541 -0.00412745 + atom 7 type 1 force = -0.00039506 0.00000000 -0.00541681 + atom 8 type 1 force = 0.00019541 -0.00019541 -0.00412745 + atom 9 type 1 force = 0.00019541 0.00019541 -0.00412745 + atom 10 type 1 force = -0.00156169 -0.00156169 0.00409421 + atom 11 type 1 force = -0.00038037 0.00000000 0.00464992 + atom 12 type 1 force = -0.00156169 0.00156169 0.00409421 + atom 13 type 1 force = 0.00000000 -0.00038037 0.00464992 + atom 14 type 1 force = 0.00000000 0.00000000 0.00633541 + atom 15 type 1 force = 0.00000000 0.00038037 0.00464992 + atom 16 type 1 force = 0.00156169 -0.00156169 0.00409421 + atom 17 type 1 force = 0.00038037 0.00000000 0.00464992 + atom 18 type 1 force = 0.00156169 0.00156169 0.00409421 + atom 19 type 1 force = 0.00000000 0.00000000 0.00017382 + atom 20 type 1 force = 0.00000000 -0.00002633 -0.00020082 + atom 21 type 1 force = 0.00000000 0.00002633 -0.00020082 + atom 22 type 1 force = -0.00002633 0.00000000 -0.00020082 + atom 23 type 1 force = -0.00001175 -0.00001175 -0.00022222 + atom 24 type 1 force = -0.00001175 0.00001175 -0.00022222 + atom 25 type 1 force = 0.00002633 0.00000000 -0.00020082 + atom 26 type 1 force = 0.00001175 -0.00001175 -0.00022222 + atom 27 type 1 force = 0.00001175 0.00001175 -0.00022222 + atom 28 type 1 force = 0.00007219 0.00007219 0.00038219 + atom 29 type 1 force = -0.00001855 0.00000000 0.00033949 + atom 30 type 1 force = 0.00007219 -0.00007219 0.00038219 + atom 31 type 1 force = 0.00000000 -0.00001855 0.00033949 + atom 32 type 1 force = 0.00000000 0.00000000 0.00044852 + atom 33 type 1 force = 0.00000000 0.00001855 0.00033949 + atom 34 type 1 force = -0.00007219 0.00007219 0.00038219 + atom 35 type 1 force = 0.00001855 0.00000000 0.00033949 + atom 36 type 1 force = -0.00007219 -0.00007219 0.00038219 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00006260 + + Total force = 0.001299 Total SCF correction = 0.000219 + SCF correction compared to forces is large: reduce conv_thr to get better values + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 4.5E-04 Ry/Bohr + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.0942848527 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4291457179 +Al 0.0000000000 1.0007151822 1.4309395020 +Al 0.0000000000 1.9992848093 1.4309395020 +Al 1.0007151822 0.0000000000 1.4309395020 +Al 0.9916775500 0.9916775500 1.4249834437 +Al 0.9916775500 2.0083224414 1.4249834437 +Al 1.9992848093 0.0000000000 1.4309395020 +Al 2.0083224414 0.9916775500 1.4249834437 +Al 2.0083224414 2.0083224414 1.4249834437 +Al 0.5012291195 0.5012291195 2.1565914875 +Al 0.4971216339 1.4999999958 2.1725092986 +Al 0.5012291195 2.4987708720 2.1565914875 +Al 1.4999999958 0.4971216339 2.1725092986 +Al 1.4999999958 1.4999999958 2.0556244476 +Al 1.4999999958 2.5028783576 2.1725092986 +Al 2.4987708720 0.5012291195 2.1565914875 +Al 2.5028783576 1.4999999958 2.1725092986 +Al 2.4987708720 2.4987708720 2.1565914875 +O 1.4999999993 1.4999999993 2.6435558304 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 21.03s CPU 22.71s WALL ( 1 calls) + electrons : 280.07s CPU 287.94s WALL ( 1 calls) + forces : 10.04s CPU 10.76s WALL ( 1 calls) + + Called by init_run: + wfcinit : 17.70s CPU 18.79s WALL ( 1 calls) + potinit : 1.63s CPU 1.92s WALL ( 1 calls) + hinit0 : 0.59s CPU 0.67s WALL ( 1 calls) + + Called by electrons: + c_bands : 247.18s CPU 252.59s WALL ( 4 calls) + sum_band : 22.65s CPU 23.98s WALL ( 4 calls) + v_of_rho : 4.11s CPU 4.64s WALL ( 4 calls) + newd : 2.04s CPU 2.59s WALL ( 4 calls) + PAW_pot : 1.62s CPU 1.62s WALL ( 4 calls) + mix_rho : 3.88s CPU 4.13s WALL ( 4 calls) + + Called by c_bands: + init_us_2 : 5.71s CPU 5.90s WALL ( 30 calls) + cegterg : 221.18s CPU 226.38s WALL ( 13 calls) + + Called by *egterg: + cdiaghg : 1.09s CPU 1.09s WALL ( 196 calls) + h_psi : 175.76s CPU 180.88s WALL ( 203 calls) + s_psi : 30.15s CPU 30.23s WALL ( 203 calls) + g_psi : 0.51s CPU 0.51s WALL ( 187 calls) + + Called by h_psi: + h_psi:calbec : 26.11s CPU 26.76s WALL ( 203 calls) + vloc_psi : 118.58s CPU 122.63s WALL ( 203 calls) + add_vuspsi : 30.35s CPU 30.40s WALL ( 203 calls) + + General routines + calbec : 32.72s CPU 33.39s WALL ( 227 calls) + fft : 2.99s CPU 3.42s WALL ( 62 calls) + ffts : 1.82s CPU 2.00s WALL ( 254 calls) + fftw : 85.50s CPU 89.14s WALL ( 11910 calls) + interpolate : 0.29s CPU 0.32s WALL ( 4 calls) + + Parallel routines + + PWSCF : 5m11.56s CPU 5m24.00s WALL + + + This run was terminated on: 15:44:55 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_221110 b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_221110 new file mode 100644 index 0000000..f53e93a --- /dev/null +++ b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_221110 @@ -0,0 +1,4136 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 17:41:26 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + 14414 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1666 835 218 273036 96587 12874 + Max 1667 836 220 273039 96589 12878 + Sum 6665 3341 877 1092149 386353 51501 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4291457 ) + 20 Al tau( 20) = ( 0.0000000 1.0007152 1.4309395 ) + 21 Al tau( 21) = ( 0.0000000 1.9992848 1.4309395 ) + 22 Al tau( 22) = ( 1.0007152 0.0000000 1.4309395 ) + 23 Al tau( 23) = ( 0.9916776 0.9916776 1.4249834 ) + 24 Al tau( 24) = ( 0.9916776 2.0083224 1.4249834 ) + 25 Al tau( 25) = ( 1.9992848 0.0000000 1.4309395 ) + 26 Al tau( 26) = ( 2.0083224 0.9916776 1.4249834 ) + 27 Al tau( 27) = ( 2.0083224 2.0083224 1.4249834 ) + 28 Al tau( 28) = ( 0.5012291 0.5012291 2.1565915 ) + 29 Al tau( 29) = ( 0.4971216 1.5000000 2.1725093 ) + 30 Al tau( 30) = ( 0.5012291 2.4987709 2.1565915 ) + 31 Al tau( 31) = ( 1.5000000 0.4971216 2.1725093 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.0556244 ) + 33 Al tau( 33) = ( 1.5000000 2.5028784 2.1725093 ) + 34 Al tau( 34) = ( 2.4987709 0.5012291 2.1565915 ) + 35 Al tau( 35) = ( 2.5028784 1.5000000 2.1725093 ) + 36 Al tau( 36) = ( 2.4987709 2.4987709 2.1565915 ) + 37 O tau( 37) = ( 1.5000000 1.5000000 2.6435558 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 2.0000000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 1.48 GB + + Estimated total dynamical RAM > 5.92 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + Atomic positions from file used, from input discarded + + Message from routine read_rhog: + Conversion: Gamma charge to K charge + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.879E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 10.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 20.0 + + negative rho (up, down): 9.640E-03 0.000E+00 + + total cpu time spent up to now is 48.7 secs + + total energy = -1462.83252818 Ry + estimated scf accuracy < 0.51452733 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.51E-04, avg # of iterations = 1.0 + + negative rho (up, down): 4.440E-02 0.000E+00 + + total cpu time spent up to now is 66.6 secs + + total energy = -1462.79189012 Ry + estimated scf accuracy < 0.20720501 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.82E-04, avg # of iterations = 2.0 + + negative rho (up, down): 5.042E-02 0.000E+00 + + total cpu time spent up to now is 85.3 secs + + total energy = -1462.81488391 Ry + estimated scf accuracy < 0.00617902 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.42E-06, avg # of iterations = 12.0 + + negative rho (up, down): 4.472E-02 0.000E+00 + + total cpu time spent up to now is 101.2 secs + + total energy = -1462.81773058 Ry + estimated scf accuracy < 0.01120283 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.42E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.972E-02 0.000E+00 + + total cpu time spent up to now is 110.8 secs + + total energy = -1462.81750095 Ry + estimated scf accuracy < 0.00221624 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.94E-06, avg # of iterations = 6.0 + + negative rho (up, down): 3.532E-02 0.000E+00 + + total cpu time spent up to now is 121.9 secs + + total energy = -1462.81766770 Ry + estimated scf accuracy < 0.00102026 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.95E-07, avg # of iterations = 2.0 + + negative rho (up, down): 2.249E-02 0.000E+00 + + total cpu time spent up to now is 131.5 secs + + total energy = -1462.81706101 Ry + estimated scf accuracy < 0.00086497 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.59E-07, avg # of iterations = 3.0 + + negative rho (up, down): 1.414E-02 0.000E+00 + + total cpu time spent up to now is 141.3 secs + + total energy = -1462.81701648 Ry + estimated scf accuracy < 0.00022205 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.95E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.127E-03 0.000E+00 + + total cpu time spent up to now is 151.0 secs + + total energy = -1462.81687724 Ry + estimated scf accuracy < 0.00007673 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.73E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.878E-03 0.000E+00 + + total cpu time spent up to now is 162.0 secs + + total energy = -1462.81683618 Ry + estimated scf accuracy < 0.00031186 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.73E-08, avg # of iterations = 3.0 + + negative rho (up, down): 8.024E-04 0.000E+00 + + total cpu time spent up to now is 172.0 secs + + total energy = -1462.81684037 Ry + estimated scf accuracy < 0.00002245 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.97E-08, avg # of iterations = 8.0 + + negative rho (up, down): 8.285E-04 0.000E+00 + + total cpu time spent up to now is 183.7 secs + + total energy = -1462.81685190 Ry + estimated scf accuracy < 0.00004132 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.97E-08, avg # of iterations = 2.0 + + negative rho (up, down): 8.037E-04 0.000E+00 + + total cpu time spent up to now is 193.2 secs + + total energy = -1462.81685135 Ry + estimated scf accuracy < 0.00001089 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.56E-09, avg # of iterations = 2.0 + + negative rho (up, down): 6.079E-04 0.000E+00 + + total cpu time spent up to now is 202.7 secs + + total energy = -1462.81684958 Ry + estimated scf accuracy < 0.00000223 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-09, avg # of iterations = 7.0 + + negative rho (up, down): 6.043E-04 0.000E+00 + + total cpu time spent up to now is 214.8 secs + + total energy = -1462.81685102 Ry + estimated scf accuracy < 0.00001034 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.972E-04 0.000E+00 + + total cpu time spent up to now is 224.4 secs + + total energy = -1462.81685065 Ry + estimated scf accuracy < 0.00000310 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-09, avg # of iterations = 4.0 + + negative rho (up, down): 5.927E-04 0.000E+00 + + total cpu time spent up to now is 233.3 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8052 -11.4230 -10.4269 -10.4252 -9.5154 -9.4373 -8.5417 -8.5236 + -8.4585 -8.4500 -7.5570 -7.4884 -7.4804 -7.0347 -6.5888 -6.5875 + -6.1060 -6.0326 -5.6369 -5.6251 -5.5833 -5.5524 -5.5353 -5.1146 + -4.6309 -4.6099 -4.1894 -4.1786 -3.8064 -3.7571 -3.6896 -3.6857 + -3.3635 -3.2846 -3.2626 -2.9810 -2.9655 -2.8053 -2.7437 -2.3039 + -2.1875 -1.9152 -1.9151 -1.7548 -1.7405 -1.6219 -1.4959 -1.4737 + -1.3740 -1.3667 -1.2763 -1.1166 -0.7090 -0.5474 -0.5274 -0.4337 + -0.4151 -0.1611 -0.0128 0.0967 0.0993 0.1449 0.2478 0.2654 + 0.3911 0.4900 0.7402 0.8447 + + the Fermi energy is -0.2635 ev + +! total energy = -1462.81685114 Ry + total all-electron energy = -17632.803881 Ry + estimated scf accuracy < 6.9E-09 Ry + smearing contrib. (-TS) = -0.01346691 Ry + internal energy E=F+TS = -1462.80338424 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1845.85955097 Ry + hartree contribution = 951.12548636 Ry + xc contribution = -100.31632090 Ry + ewald contribution = 790.53548617 Ry + one-center paw contrib. = -1258.28848489 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 5.927E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.02113913 + atom 2 type 1 force = 0.00000000 -0.00055281 -0.01674800 + atom 3 type 1 force = -0.00000000 0.00055281 -0.01674800 + atom 4 type 1 force = -0.00055281 0.00000000 -0.01674800 + atom 5 type 1 force = 0.00053253 0.00053253 -0.01770542 + atom 6 type 1 force = 0.00053253 -0.00053253 -0.01770542 + atom 7 type 1 force = 0.00055281 -0.00000000 -0.01674800 + atom 8 type 1 force = -0.00053253 0.00053253 -0.01770542 + atom 9 type 1 force = -0.00053253 -0.00053253 -0.01770542 + atom 10 type 1 force = 0.00118437 0.00118437 -0.02060491 + atom 11 type 1 force = 0.00148259 0.00000000 -0.02617140 + atom 12 type 1 force = 0.00118437 -0.00118437 -0.02060491 + atom 13 type 1 force = 0.00000000 0.00148259 -0.02617140 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02587700 + atom 15 type 1 force = 0.00000000 -0.00148259 -0.02617140 + atom 16 type 1 force = -0.00118437 0.00118437 -0.02060491 + atom 17 type 1 force = -0.00148259 -0.00000000 -0.02617140 + atom 18 type 1 force = -0.00118437 -0.00118437 -0.02060491 + atom 19 type 1 force = 0.00000000 0.00000000 -0.01660771 + atom 20 type 1 force = -0.00000000 0.00104918 -0.01461794 + atom 21 type 1 force = -0.00000000 -0.00104918 -0.01461794 + atom 22 type 1 force = 0.00104918 0.00000000 -0.01461794 + atom 23 type 1 force = 0.00141161 0.00141161 -0.01588901 + atom 24 type 1 force = 0.00141161 -0.00141161 -0.01588901 + atom 25 type 1 force = -0.00104918 0.00000000 -0.01461794 + atom 26 type 1 force = -0.00141161 0.00141161 -0.01588901 + atom 27 type 1 force = -0.00141161 -0.00141161 -0.01588901 + atom 28 type 1 force = -0.00079758 -0.00079758 0.06384253 + atom 29 type 1 force = -0.00808791 0.00000000 0.05288840 + atom 30 type 1 force = -0.00079758 0.00079758 0.06384253 + atom 31 type 1 force = 0.00000000 -0.00808791 0.05288840 + atom 32 type 1 force = 0.00000000 0.00000000 0.03585886 + atom 33 type 1 force = 0.00000000 0.00808791 0.05288840 + atom 34 type 1 force = 0.00079758 -0.00079758 0.06384253 + atom 35 type 1 force = 0.00808791 -0.00000000 0.05288840 + atom 36 type 1 force = 0.00079758 0.00079758 0.06384253 + atom 37 type 2 force = 0.00000000 0.00000000 0.00778796 + + Total force = 0.176823 Total SCF correction = 0.000089 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 6.4E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1462.8168511427 Ry + + new trust radius = 0.0638524942 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3056225498 +Al 0.0000000000 1.0095078785 1.3163424600 +Al 0.0000000000 1.9904921128 1.3163424600 +Al 1.0095078785 0.0000000000 1.3163424600 +Al 1.0017422343 1.0017422343 1.3215561793 +Al 1.0017422343 1.9982577570 1.3215561793 +Al 1.9904921128 -0.0000000000 1.3163424600 +Al 1.9982577570 1.0017422343 1.3215561793 +Al 1.9982577570 1.9982577570 1.3215561793 +Al 0.4982186865 0.4982186865 1.9099814670 +Al 0.5027434959 1.4999999957 1.9470101664 +Al 0.4982186865 2.5017813048 1.9099814670 +Al 1.4999999957 0.5027434959 1.9470101664 +Al 1.4999999957 1.4999999957 1.9173711703 +Al 1.4999999957 2.4972564954 1.9470101664 +Al 2.5017813048 0.4982186865 1.9099814670 +Al 2.4972564954 1.4999999957 1.9470101664 +Al 2.5017813048 2.5017813048 1.9099814670 +O 1.4999999992 1.4999999992 2.4968146431 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.820E-04 0.000E+00 + + total cpu time spent up to now is 243.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.0 + + negative rho (up, down): 5.350E-04 0.000E+00 + + total cpu time spent up to now is 258.0 secs + + total energy = -1462.84561059 Ry + estimated scf accuracy < 0.00405608 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.56E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.289E-04 0.000E+00 + + total cpu time spent up to now is 267.2 secs + + total energy = -1462.84543606 Ry + estimated scf accuracy < 0.00125267 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-06, avg # of iterations = 6.0 + + negative rho (up, down): 5.385E-04 0.000E+00 + + total cpu time spent up to now is 276.9 secs + + total energy = -1462.84555630 Ry + estimated scf accuracy < 0.00003664 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.21E-08, avg # of iterations = 8.0 + + negative rho (up, down): 5.513E-04 0.000E+00 + + total cpu time spent up to now is 289.1 secs + + total energy = -1462.84558259 Ry + estimated scf accuracy < 0.00002334 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.05E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.611E-04 0.000E+00 + + total cpu time spent up to now is 298.5 secs + + total energy = -1462.84558498 Ry + estimated scf accuracy < 0.00000435 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-09, avg # of iterations = 6.0 + + negative rho (up, down): 5.624E-04 0.000E+00 + + total cpu time spent up to now is 308.8 secs + + total energy = -1462.84558521 Ry + estimated scf accuracy < 0.00000167 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.46E-09, avg # of iterations = 6.0 + + negative rho (up, down): 5.639E-04 0.000E+00 + + total cpu time spent up to now is 319.0 secs + + total energy = -1462.84558568 Ry + estimated scf accuracy < 0.00000054 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.70E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.734E-04 0.000E+00 + + total cpu time spent up to now is 328.4 secs + + total energy = -1462.84558552 Ry + estimated scf accuracy < 0.00000078 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.70E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.953E-04 0.000E+00 + + total cpu time spent up to now is 336.9 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8699 -11.3759 -10.3789 -10.3788 -9.4788 -9.3898 -8.5050 -8.4851 + -8.4104 -8.4042 -7.5186 -7.4432 -7.4308 -7.0362 -6.5532 -6.5508 + -6.1096 -6.0317 -5.6001 -5.5862 -5.5365 -5.5032 -5.4851 -5.1165 + -4.5790 -4.5608 -4.1913 -4.1787 -3.8169 -3.7220 -3.6564 -3.6546 + -3.3300 -3.2702 -3.2634 -2.9856 -2.9766 -2.7853 -2.7092 -2.3084 + -2.2086 -1.9373 -1.8688 -1.7056 -1.7014 -1.6339 -1.4668 -1.4426 + -1.3940 -1.3514 -1.2823 -1.1251 -0.7186 -0.5578 -0.5351 -0.4416 + -0.4319 -0.1500 0.0014 0.1264 0.1274 0.1645 0.2621 0.2798 + 0.4246 0.5409 0.7227 0.8457 + + the Fermi energy is -0.2636 ev + +! total energy = -1462.84558560 Ry + total all-electron energy = -17632.832615 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.00381189 Ry + internal energy E=F+TS = -1462.84177372 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1839.28819161 Ry + hartree contribution = 947.86403025 Ry + xc contribution = -100.24198698 Ry + ewald contribution = 787.09568197 Ry + one-center paw contrib. = -1258.27130734 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.953E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.02080329 + atom 2 type 1 force = 0.00000000 -0.00062226 -0.01640439 + atom 3 type 1 force = 0.00000000 0.00062226 -0.01640439 + atom 4 type 1 force = -0.00062226 0.00000000 -0.01640439 + atom 5 type 1 force = 0.00044617 0.00044617 -0.01720459 + atom 6 type 1 force = 0.00044617 -0.00044617 -0.01720459 + atom 7 type 1 force = 0.00062226 0.00000000 -0.01640439 + atom 8 type 1 force = -0.00044617 0.00044617 -0.01720459 + atom 9 type 1 force = -0.00044617 -0.00044617 -0.01720459 + atom 10 type 1 force = 0.00115256 0.00115256 -0.02132455 + atom 11 type 1 force = 0.00144663 0.00000000 -0.02707670 + atom 12 type 1 force = 0.00115256 -0.00115256 -0.02132455 + atom 13 type 1 force = 0.00000000 0.00144663 -0.02707670 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02689162 + atom 15 type 1 force = 0.00000000 -0.00144663 -0.02707670 + atom 16 type 1 force = -0.00115256 0.00115256 -0.02132455 + atom 17 type 1 force = -0.00144663 0.00000000 -0.02707670 + atom 18 type 1 force = -0.00115256 -0.00115256 -0.02132455 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00833099 + atom 20 type 1 force = 0.00000000 -0.00071022 -0.00797429 + atom 21 type 1 force = 0.00000000 0.00071022 -0.00797429 + atom 22 type 1 force = -0.00071022 0.00000000 -0.00797429 + atom 23 type 1 force = 0.00045557 0.00045557 -0.00842645 + atom 24 type 1 force = 0.00045557 -0.00045557 -0.00842645 + atom 25 type 1 force = 0.00071022 0.00000000 -0.00797429 + atom 26 type 1 force = -0.00045557 0.00045557 -0.00842645 + atom 27 type 1 force = -0.00045557 -0.00045557 -0.00842645 + atom 28 type 1 force = -0.00051970 -0.00051970 0.05613384 + atom 29 type 1 force = -0.00748213 0.00000000 0.04673942 + atom 30 type 1 force = -0.00051970 0.00051970 0.05613384 + atom 31 type 1 force = 0.00000000 -0.00748213 0.04673942 + atom 32 type 1 force = 0.00000000 0.00000000 0.01168622 + atom 33 type 1 force = 0.00000000 0.00748213 0.04673942 + atom 34 type 1 force = 0.00051970 -0.00051970 0.05613384 + atom 35 type 1 force = 0.00748213 0.00000000 0.04673942 + atom 36 type 1 force = 0.00051970 0.00051970 0.05613384 + atom 37 type 2 force = 0.00000000 0.00000000 0.02649047 + + Total force = 0.151717 Total SCF correction = 0.000139 + Energy error = 2.9E-02 Ry + Gradient error = 5.6E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1462.8168511427 Ry + energy new = -1462.8455856038 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.953 + new trust radius = 0.0702377436 bohr + new conv_thr = 0.0000000561 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3034420040 +Al 0.0000000000 1.0094078051 1.3142997946 +Al 0.0000000000 1.9905921862 1.3142997946 +Al 1.0094078051 0.0000000000 1.3142997946 +Al 1.0018790023 1.0018790023 1.3193822955 +Al 1.0018790023 1.9981209890 1.3193822955 +Al 1.9905921862 -0.0000000000 1.3142997946 +Al 1.9981209890 1.0018790023 1.3193822955 +Al 1.9981209890 1.9981209890 1.3193822955 +Al 0.4980909620 0.4980909620 1.9230006769 +Al 0.5010228360 1.4999999957 1.9578411289 +Al 0.4980909620 2.5019090293 1.9230006769 +Al 1.4999999957 0.5010228360 1.9578411289 +Al 1.4999999957 1.4999999957 1.9208672809 +Al 1.4999999957 2.4989771553 1.9578411289 +Al 2.5019090293 0.4980909620 1.9230006769 +Al 2.4989771553 1.4999999957 1.9578411289 +Al 2.5019090293 2.5019090293 1.9230006769 +O 1.4999999992 1.4999999992 2.5021808319 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.753E-04 0.000E+00 + + total cpu time spent up to now is 347.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.0 + + negative rho (up, down): 5.297E-04 0.000E+00 + + total cpu time spent up to now is 362.1 secs + + total energy = -1462.87233132 Ry + estimated scf accuracy < 0.00398173 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.49E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.366E-04 0.000E+00 + + total cpu time spent up to now is 371.3 secs + + total energy = -1462.87206749 Ry + estimated scf accuracy < 0.00117711 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-06, avg # of iterations = 6.0 + + negative rho (up, down): 5.831E-04 0.000E+00 + + total cpu time spent up to now is 381.2 secs + + total energy = -1462.87222287 Ry + estimated scf accuracy < 0.00001958 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-08, avg # of iterations = 9.0 + + negative rho (up, down): 6.032E-04 0.000E+00 + + total cpu time spent up to now is 393.5 secs + + total energy = -1462.87224112 Ry + estimated scf accuracy < 0.00001326 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.16E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.190E-04 0.000E+00 + + total cpu time spent up to now is 403.0 secs + + total energy = -1462.87224181 Ry + estimated scf accuracy < 0.00000167 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-09, avg # of iterations = 6.0 + + negative rho (up, down): 6.130E-04 0.000E+00 + + total cpu time spent up to now is 413.7 secs + + total energy = -1462.87224215 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.38E-10, avg # of iterations = 7.0 + + negative rho (up, down): 6.079E-04 0.000E+00 + + total cpu time spent up to now is 423.9 secs + + total energy = -1462.87224216 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.919E-04 0.000E+00 + + total cpu time spent up to now is 432.9 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8713 -11.3277 -10.3311 -10.3300 -9.4413 -9.3413 -8.4670 -8.4463 + -8.3628 -8.3554 -7.4797 -7.3965 -7.3800 -7.0384 -6.5154 -6.5136 + -6.1133 -6.0316 -5.5613 -5.5482 -5.4873 -5.4530 -5.4338 -5.1184 + -4.5273 -4.5096 -4.1928 -4.1778 -3.8309 -3.6842 -3.6219 -3.6207 + -3.3138 -3.2642 -3.2315 -2.9899 -2.9883 -2.7626 -2.6726 -2.3068 + -2.2081 -1.9319 -1.8231 -1.6625 -1.6559 -1.6336 -1.4621 -1.4172 + -1.3914 -1.3264 -1.2859 -1.1308 -0.7309 -0.5697 -0.5439 -0.4501 + -0.4483 -0.1408 0.0158 0.1493 0.1511 0.1914 0.2823 0.2943 + 0.4620 0.5911 0.7068 0.8468 + + the Fermi energy is -0.2657 ev + +! total energy = -1462.87224218 Ry + total all-electron energy = -17632.859272 Ry + estimated scf accuracy < 0.00000004 Ry + smearing contrib. (-TS) = 0.00720079 Ry + internal energy E=F+TS = -1462.87944297 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1831.18874973 Ry + hartree contribution = 943.83539785 Ry + xc contribution = -100.14894324 Ry + ewald contribution = 782.87510246 Ry + one-center paw contrib. = -1258.25225031 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 5.919E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.02026115 + atom 2 type 1 force = 0.00000000 -0.00070876 -0.01588388 + atom 3 type 1 force = 0.00000000 0.00070876 -0.01588388 + atom 4 type 1 force = -0.00070876 0.00000000 -0.01588388 + atom 5 type 1 force = 0.00039684 0.00039684 -0.01662605 + atom 6 type 1 force = 0.00039684 -0.00039684 -0.01662605 + atom 7 type 1 force = 0.00070876 0.00000000 -0.01588388 + atom 8 type 1 force = -0.00039684 0.00039684 -0.01662605 + atom 9 type 1 force = -0.00039684 -0.00039684 -0.01662605 + atom 10 type 1 force = 0.00107872 0.00107872 -0.02183376 + atom 11 type 1 force = 0.00139086 0.00000000 -0.02758240 + atom 12 type 1 force = 0.00107872 -0.00107872 -0.02183376 + atom 13 type 1 force = 0.00000000 0.00139086 -0.02758240 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02753543 + atom 15 type 1 force = 0.00000000 -0.00139086 -0.02758240 + atom 16 type 1 force = -0.00107872 0.00107872 -0.02183376 + atom 17 type 1 force = -0.00139086 0.00000000 -0.02758240 + atom 18 type 1 force = -0.00107872 -0.00107872 -0.02183376 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00086432 + atom 20 type 1 force = 0.00000000 -0.00203888 -0.00185149 + atom 21 type 1 force = 0.00000000 0.00203888 -0.00185149 + atom 22 type 1 force = -0.00203888 0.00000000 -0.00185149 + atom 23 type 1 force = -0.00078778 -0.00078778 -0.00218373 + atom 24 type 1 force = -0.00078778 0.00078778 -0.00218373 + atom 25 type 1 force = 0.00203888 0.00000000 -0.00185149 + atom 26 type 1 force = 0.00078778 -0.00078778 -0.00218373 + atom 27 type 1 force = 0.00078778 0.00078778 -0.00218373 + atom 28 type 1 force = -0.00029403 -0.00029403 0.04871506 + atom 29 type 1 force = -0.00650751 0.00000000 0.04094757 + atom 30 type 1 force = -0.00029403 0.00029403 0.04871506 + atom 31 type 1 force = 0.00000000 -0.00650751 0.04094757 + atom 32 type 1 force = 0.00000000 0.00000000 0.01398337 + atom 33 type 1 force = 0.00000000 0.00650751 0.04094757 + atom 34 type 1 force = 0.00029403 -0.00029403 0.04871506 + atom 35 type 1 force = 0.00650751 0.00000000 0.04094757 + atom 36 type 1 force = 0.00029403 0.00029403 0.04871506 + atom 37 type 2 force = 0.00000000 0.00000000 0.01987224 + + Total force = 0.130442 Total SCF correction = 0.000187 + Energy error = 2.7E-02 Ry + Gradient error = 4.9E-02 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1462.8455856038 Ry + energy new = -1462.8722421793 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1053566154 bohr + new conv_thr = 0.0000000487 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3017254002 +Al 0.0000000000 1.0089113808 1.3124739045 +Al 0.0000000000 1.9910886105 1.3124739045 +Al 1.0089113808 0.0000000000 1.3124739045 +Al 1.0017935679 1.0017935679 1.3173715520 +Al 1.0017935679 1.9982064233 1.3173715520 +Al 1.9910886105 -0.0000000000 1.3124739045 +Al 1.9982064233 1.0017935679 1.3173715520 +Al 1.9982064233 1.9982064233 1.3173715520 +Al 0.4979375798 0.4979375798 1.9425301665 +Al 0.4984398757 1.4999999957 1.9741828614 +Al 0.4979375798 2.5020624115 1.9425301665 +Al 1.4999999957 0.4984398757 1.9741828614 +Al 1.4999999957 1.4999999957 1.9271552796 +Al 1.4999999957 2.5015601156 1.9741828614 +Al 2.5020624115 0.4979375798 1.9425301665 +Al 2.5015601156 1.4999999957 1.9741828614 +Al 2.5020624115 2.5020624115 1.9425301665 +O 1.4999999992 1.4999999992 2.5093677152 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.657E-04 0.000E+00 + + total cpu time spent up to now is 443.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 5.303E-04 0.000E+00 + + total cpu time spent up to now is 458.7 secs + + total energy = -1462.90519045 Ry + estimated scf accuracy < 0.00805261 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.043E-04 0.000E+00 + + total cpu time spent up to now is 467.8 secs + + total energy = -1462.90472950 Ry + estimated scf accuracy < 0.00230084 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.02E-06, avg # of iterations = 5.0 + + negative rho (up, down): 5.152E-04 0.000E+00 + + total cpu time spent up to now is 477.5 secs + + total energy = -1462.90500223 Ry + estimated scf accuracy < 0.00003647 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.20E-08, avg # of iterations = 10.0 + + negative rho (up, down): 5.184E-04 0.000E+00 + + total cpu time spent up to now is 490.0 secs + + total energy = -1462.90504360 Ry + estimated scf accuracy < 0.00003660 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.20E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.225E-04 0.000E+00 + + total cpu time spent up to now is 499.3 secs + + total energy = -1462.90504512 Ry + estimated scf accuracy < 0.00000443 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.89E-09, avg # of iterations = 5.0 + + negative rho (up, down): 5.256E-04 0.000E+00 + + total cpu time spent up to now is 509.8 secs + + total energy = -1462.90504590 Ry + estimated scf accuracy < 0.00000403 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.53E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.346E-04 0.000E+00 + + total cpu time spent up to now is 519.1 secs + + total energy = -1462.90504616 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.28E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.474E-04 0.000E+00 + + total cpu time spent up to now is 529.4 secs + + total energy = -1462.90504621 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.883E-04 0.000E+00 + + total cpu time spent up to now is 540.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8901 -11.2538 -10.2575 -10.2552 -9.3824 -9.2667 -8.4083 -8.3863 + -8.2887 -8.2803 -7.4202 -7.3230 -7.3028 -7.0381 -6.4563 -6.4549 + -6.1158 -6.0276 -5.5004 -5.4902 -5.4103 -5.3768 -5.3562 -5.1180 + -4.4492 -4.4322 -4.1927 -4.1742 -3.8508 -3.6255 -3.5701 -3.5649 + -3.3056 -3.2632 -3.1569 -3.0062 -2.9987 -2.7254 -2.6147 -2.3056 + -2.2127 -1.9325 -1.7619 -1.6334 -1.5919 -1.5810 -1.4605 -1.4499 + -1.3140 -1.2895 -1.2773 -1.1348 -0.7486 -0.5866 -0.5557 -0.4691 + -0.4610 -0.1301 0.0427 0.1678 0.1812 0.2484 0.3226 0.3237 + 0.5231 0.6641 0.6871 0.8541 + + the Fermi energy is -0.2687 ev + +! total energy = -1462.90504622 Ry + total all-electron energy = -17632.892076 Ry + estimated scf accuracy < 0.00000003 Ry + smearing contrib. (-TS) = 0.02306420 Ry + internal energy E=F+TS = -1462.92811042 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1818.92099072 Ry + hartree contribution = 937.74823608 Ry + xc contribution = -100.01781851 Ry + ewald contribution = 776.48903275 Ry + one-center paw contrib. = -1258.22657002 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.883E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01915427 + atom 2 type 1 force = 0.00000000 -0.00085848 -0.01481403 + atom 3 type 1 force = 0.00000000 0.00085848 -0.01481403 + atom 4 type 1 force = -0.00085848 0.00000000 -0.01481403 + atom 5 type 1 force = 0.00032950 0.00032950 -0.01548452 + atom 6 type 1 force = 0.00032950 -0.00032950 -0.01548452 + atom 7 type 1 force = 0.00085848 0.00000000 -0.01481403 + atom 8 type 1 force = -0.00032950 0.00032950 -0.01548452 + atom 9 type 1 force = -0.00032950 -0.00032950 -0.01548452 + atom 10 type 1 force = 0.00087068 0.00087068 -0.02223194 + atom 11 type 1 force = 0.00123864 0.00000000 -0.02772955 + atom 12 type 1 force = 0.00087068 -0.00087068 -0.02223194 + atom 13 type 1 force = 0.00000000 0.00123864 -0.02772955 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02776147 + atom 15 type 1 force = 0.00000000 -0.00123864 -0.02772955 + atom 16 type 1 force = -0.00087068 0.00087068 -0.02223194 + atom 17 type 1 force = -0.00123864 0.00000000 -0.02772955 + atom 18 type 1 force = -0.00087068 -0.00087068 -0.02223194 + atom 19 type 1 force = 0.00000000 0.00000000 0.00801734 + atom 20 type 1 force = 0.00000000 -0.00330007 0.00560891 + atom 21 type 1 force = 0.00000000 0.00330007 0.00560891 + atom 22 type 1 force = -0.00330007 0.00000000 0.00560891 + atom 23 type 1 force = -0.00199436 -0.00199436 0.00537175 + atom 24 type 1 force = -0.00199436 0.00199436 0.00537175 + atom 25 type 1 force = 0.00330007 0.00000000 0.00560891 + atom 26 type 1 force = 0.00199436 -0.00199436 0.00537175 + atom 27 type 1 force = 0.00199436 0.00199436 0.00537175 + atom 28 type 1 force = -0.00006563 -0.00006563 0.03898671 + atom 29 type 1 force = -0.00523582 0.00000000 0.03311242 + atom 30 type 1 force = -0.00006563 0.00006563 0.03898671 + atom 31 type 1 force = 0.00000000 -0.00523582 0.03311242 + atom 32 type 1 force = 0.00000000 0.00000000 0.01056310 + atom 33 type 1 force = 0.00000000 0.00523582 0.03311242 + atom 34 type 1 force = 0.00006563 -0.00006563 0.03898671 + atom 35 type 1 force = 0.00523582 0.00000000 0.03311242 + atom 36 type 1 force = 0.00006563 0.00006563 0.03898671 + atom 37 type 2 force = 0.00000000 0.00000000 0.01705630 + + Total force = 0.106577 Total SCF correction = 0.000118 + Energy error = 3.3E-02 Ry + Gradient error = 3.9E-02 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1462.8722421793 Ry + energy new = -1462.9050462235 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1580349231 bohr + new conv_thr = 0.0000000390 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3034640948 +Al 0.0000000000 1.0073813213 1.3132695055 +Al 0.0000000000 1.9926186700 1.3132695055 +Al 1.0073813213 0.0000000000 1.3132695055 +Al 1.0010065336 1.0010065336 1.3178763834 +Al 1.0010065336 1.9989934576 1.3178763834 +Al 1.9926186700 -0.0000000000 1.3132695055 +Al 1.9989934576 1.0010065336 1.3178763834 +Al 1.9989934576 1.9989934576 1.3178763834 +Al 0.4977852699 0.4977852699 1.9718254161 +Al 0.4945631015 1.4999999957 1.9988488945 +Al 0.4977852699 2.5022147214 1.9718254161 +Al 1.4999999957 0.4945631015 1.9988488945 +Al 1.4999999957 1.4999999957 1.9364155197 +Al 1.4999999957 2.5054368898 1.9988488945 +Al 2.5022147214 0.4977852699 1.9718254161 +Al 2.5054368898 1.4999999957 1.9988488945 +Al 2.5022147214 2.5022147214 1.9718254161 +O 1.4999999992 1.4999999992 2.5205575729 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.460E-04 0.000E+00 + + total cpu time spent up to now is 554.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 4.557E-04 0.000E+00 + + total cpu time spent up to now is 576.8 secs + + total energy = -1462.94332737 Ry + estimated scf accuracy < 0.01280419 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-05, avg # of iterations = 1.0 + + negative rho (up, down): 3.657E-04 0.000E+00 + + total cpu time spent up to now is 590.8 secs + + total energy = -1462.94270203 Ry + estimated scf accuracy < 0.00341925 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 3.608E-04 0.000E+00 + + total cpu time spent up to now is 604.4 secs + + total energy = -1462.94306885 Ry + estimated scf accuracy < 0.00008660 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.60E-08, avg # of iterations = 9.0 + + negative rho (up, down): 3.609E-04 0.000E+00 + + total cpu time spent up to now is 623.4 secs + + total energy = -1462.94315458 Ry + estimated scf accuracy < 0.00006352 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.57E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.614E-04 0.000E+00 + + total cpu time spent up to now is 637.8 secs + + total energy = -1462.94315325 Ry + estimated scf accuracy < 0.00001905 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.842E-04 0.000E+00 + + total cpu time spent up to now is 651.9 secs + + total energy = -1462.94315578 Ry + estimated scf accuracy < 0.00000281 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.46E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.244E-04 0.000E+00 + + total cpu time spent up to now is 667.9 secs + + total energy = -1462.94315629 Ry + estimated scf accuracy < 0.00000255 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.24E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.693E-04 0.000E+00 + + total cpu time spent up to now is 682.2 secs + + total energy = -1462.94315677 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.59E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.141E-04 0.000E+00 + + total cpu time spent up to now is 696.8 secs + + total energy = -1462.94315688 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.814E-04 0.000E+00 + + total cpu time spent up to now is 708.7 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.9094 -11.1375 -10.1418 -10.1374 -9.2943 -9.1495 -8.3209 -8.2973 + -8.1718 -8.1618 -7.3329 -7.2059 -7.1828 -7.0294 -6.3673 -6.3665 + -6.1120 -6.0132 -5.4085 -5.4040 -5.2891 -5.2586 -5.2364 -5.1095 + -4.3294 -4.3118 -4.1856 -4.1625 -3.8766 -3.5381 -3.4920 -3.4817 + -3.2912 -3.2551 -3.0423 -3.0237 -3.0116 -2.6684 -2.5274 -2.2994 + -2.2136 -1.9297 -1.7140 -1.5699 -1.4940 -1.4867 -1.4715 -1.4512 + -1.2880 -1.2099 -1.1790 -1.1303 -0.7728 -0.6081 -0.5710 -0.4876 + -0.4724 -0.1185 0.0894 0.1914 0.2053 0.3471 0.3884 0.3950 + 0.6143 0.6665 0.7730 0.8773 + + the Fermi energy is -0.2715 ev + +! total energy = -1462.94315691 Ry + total all-electron energy = -17632.930186 Ry + estimated scf accuracy < 0.00000003 Ry + smearing contrib. (-TS) = 0.04367391 Ry + internal energy E=F+TS = -1462.98683083 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1799.75226763 Ry + hartree contribution = 928.25805998 Ry + xc contribution = -99.82705817 Ry + ewald contribution = 766.52531192 Ry + one-center paw contrib. = -1258.19087693 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.814E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01702053 + atom 2 type 1 force = 0.00000000 -0.00111155 -0.01275267 + atom 3 type 1 force = 0.00000000 0.00111155 -0.01275267 + atom 4 type 1 force = -0.00111155 0.00000000 -0.01275267 + atom 5 type 1 force = 0.00026330 0.00026330 -0.01338934 + atom 6 type 1 force = 0.00026330 -0.00026330 -0.01338934 + atom 7 type 1 force = 0.00111155 0.00000000 -0.01275267 + atom 8 type 1 force = -0.00026330 0.00026330 -0.01338934 + atom 9 type 1 force = -0.00026330 -0.00026330 -0.01338934 + atom 10 type 1 force = 0.00032471 0.00032471 -0.02150719 + atom 11 type 1 force = 0.00085055 0.00000000 -0.02607464 + atom 12 type 1 force = 0.00032471 -0.00032471 -0.02150719 + atom 13 type 1 force = -0.00000000 0.00085055 -0.02607464 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02593329 + atom 15 type 1 force = 0.00000000 -0.00085055 -0.02607464 + atom 16 type 1 force = -0.00032471 0.00032471 -0.02150719 + atom 17 type 1 force = -0.00085055 -0.00000000 -0.02607464 + atom 18 type 1 force = -0.00032471 -0.00032471 -0.02150719 + atom 19 type 1 force = 0.00000000 0.00000000 0.01593878 + atom 20 type 1 force = 0.00000000 -0.00375756 0.01264966 + atom 21 type 1 force = 0.00000000 0.00375756 0.01264966 + atom 22 type 1 force = -0.00375756 0.00000000 0.01264966 + atom 23 type 1 force = -0.00282620 -0.00282620 0.01217598 + atom 24 type 1 force = -0.00282620 0.00282620 0.01217598 + atom 25 type 1 force = 0.00375756 0.00000000 0.01264966 + atom 26 type 1 force = 0.00282620 -0.00282620 0.01217598 + atom 27 type 1 force = 0.00282620 0.00282620 0.01217598 + atom 28 type 1 force = 0.00008645 0.00008645 0.02727386 + atom 29 type 1 force = -0.00336125 0.00000000 0.02341387 + atom 30 type 1 force = 0.00008645 -0.00008645 0.02727386 + atom 31 type 1 force = 0.00000000 -0.00336125 0.02341387 + atom 32 type 1 force = 0.00000000 0.00000000 0.00873372 + atom 33 type 1 force = 0.00000000 0.00336125 0.02341387 + atom 34 type 1 force = -0.00008645 0.00008645 0.02727386 + atom 35 type 1 force = 0.00336125 0.00000000 0.02341387 + atom 36 type 1 force = -0.00008645 -0.00008645 0.02727386 + atom 37 type 2 force = 0.00000000 0.00000000 0.01112318 + + Total force = 0.083792 Total SCF correction = 0.000155 + Energy error = 3.8E-02 Ry + Gradient error = 2.7E-02 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1462.9050462235 Ry + energy new = -1462.9431569135 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2370523846 bohr + new conv_thr = 0.0000000273 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3173520526 +Al 0.0000000000 1.0034453579 1.3239515277 +Al 0.0000000000 1.9965546334 1.3239515277 +Al 1.0034453579 0.0000000000 1.3239515277 +Al 0.9982512947 0.9982512947 1.3278238923 +Al 0.9982512947 2.0017486965 1.3278238923 +Al 1.9965546334 -0.0000000000 1.3239515277 +Al 2.0017486965 0.9982512947 1.3278238923 +Al 2.0017486965 2.0017486965 1.3278238923 +Al 0.4977066058 0.4977066058 2.0157693374 +Al 0.4890035224 1.4999999957 2.0361254190 +Al 0.4977066058 2.5022933855 2.0157693374 +Al 1.4999999957 0.4890035224 2.0361254190 +Al 1.4999999957 1.4999999957 1.9513357971 +Al 1.4999999957 2.5109964689 2.0361254190 +Al 2.5022933855 0.4977066058 2.0157693374 +Al 2.5109964689 1.4999999957 2.0361254190 +Al 2.5022933855 2.5022933855 2.0157693374 +O 1.4999999992 1.4999999992 2.5368613095 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.167E-04 0.000E+00 + + total cpu time spent up to now is 721.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 16.0 + + negative rho (up, down): 3.974E-04 0.000E+00 + + total cpu time spent up to now is 748.3 secs + + total energy = -1462.98710636 Ry + estimated scf accuracy < 0.01671162 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.890E-04 0.000E+00 + + total cpu time spent up to now is 760.1 secs + + total energy = -1462.98626225 Ry + estimated scf accuracy < 0.00498032 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.37E-06, avg # of iterations = 2.0 + + negative rho (up, down): 2.674E-04 0.000E+00 + + total cpu time spent up to now is 773.2 secs + + total energy = -1462.98675473 Ry + estimated scf accuracy < 0.00030268 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.66E-07, avg # of iterations = 8.0 + + negative rho (up, down): 2.599E-04 0.000E+00 + + total cpu time spent up to now is 790.3 secs + + total energy = -1462.98692289 Ry + estimated scf accuracy < 0.00016801 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.47E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.370E-04 0.000E+00 + + total cpu time spent up to now is 804.2 secs + + total energy = -1462.98691117 Ry + estimated scf accuracy < 0.00009004 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.90E-08, avg # of iterations = 2.0 + + negative rho (up, down): 2.494E-04 0.000E+00 + + total cpu time spent up to now is 818.0 secs + + total energy = -1462.98691826 Ry + estimated scf accuracy < 0.00001035 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.08E-09, avg # of iterations = 5.0 + + negative rho (up, down): 3.004E-04 0.000E+00 + + total cpu time spent up to now is 833.2 secs + + total energy = -1462.98692225 Ry + estimated scf accuracy < 0.00000222 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.95E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.864E-04 0.000E+00 + + total cpu time spent up to now is 846.8 secs + + total energy = -1462.98692342 Ry + estimated scf accuracy < 0.00000075 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.58E-10, avg # of iterations = 5.0 + + negative rho (up, down): 4.177E-04 0.000E+00 + + total cpu time spent up to now is 862.8 secs + + total energy = -1462.98692380 Ry + estimated scf accuracy < 0.00000118 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.58E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.217E-04 0.000E+00 + + total cpu time spent up to now is 876.6 secs + + total energy = -1462.98692391 Ry + estimated scf accuracy < 0.00000051 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.43E-10, avg # of iterations = 4.0 + + negative rho (up, down): 5.349E-04 0.000E+00 + + total cpu time spent up to now is 891.8 secs + + total energy = -1462.98692409 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.58E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.546E-04 0.000E+00 + + total cpu time spent up to now is 903.8 secs + + total energy = -1462.98692411 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.07E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.651E-04 0.000E+00 + + total cpu time spent up to now is 919.8 secs + + total energy = -1462.98692414 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.68E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.725E-04 0.000E+00 + + total cpu time spent up to now is 928.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.9399 -10.9516 -9.9565 -9.9499 -9.1816 -8.9624 -8.2100 -8.1834 + -7.9847 -7.9729 -7.2227 -7.0245 -6.9971 -6.9930 -6.2536 -6.2525 + -6.0939 -5.9787 -5.2928 -5.2894 -5.1001 -5.0807 -5.0719 -5.0478 + -4.1650 -4.1495 -4.1294 -4.1208 -3.9092 -3.4299 -3.3936 -3.3815 + -3.2572 -3.2306 -3.0669 -3.0300 -2.8388 -2.6038 -2.4166 -2.2848 + -2.2111 -1.9262 -1.7040 -1.5543 -1.4516 -1.4028 -1.3131 -1.2751 + -1.2729 -1.1092 -1.1013 -0.9862 -0.8086 -0.6369 -0.5965 -0.4891 + -0.4850 -0.1077 0.1297 0.2139 0.2537 0.4815 0.4899 0.5112 + 0.6640 0.7250 0.9317 0.9329 + + the Fermi energy is -0.2706 ev + +! total energy = -1462.98692415 Ry + total all-electron energy = -17632.973954 Ry + estimated scf accuracy < 3.7E-09 Ry + smearing contrib. (-TS) = 0.06105876 Ry + internal energy E=F+TS = -1463.04798291 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1769.24643854 Ry + hartree contribution = 913.15651600 Ry + xc contribution = -99.54560570 Ry + ewald contribution = 750.72578158 Ry + one-center paw contrib. = -1258.13823625 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.725E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01361907 + atom 2 type 1 force = 0.00000000 -0.00150683 -0.00947578 + atom 3 type 1 force = 0.00000000 0.00150683 -0.00947578 + atom 4 type 1 force = -0.00150683 0.00000000 -0.00947578 + atom 5 type 1 force = 0.00017454 0.00017454 -0.01008306 + atom 6 type 1 force = 0.00017454 -0.00017454 -0.01008306 + atom 7 type 1 force = 0.00150683 0.00000000 -0.00947578 + atom 8 type 1 force = -0.00017454 0.00017454 -0.01008306 + atom 9 type 1 force = -0.00017454 -0.00017454 -0.01008306 + atom 10 type 1 force = -0.00104518 -0.00104518 -0.01666866 + atom 11 type 1 force = -0.00011704 0.00000000 -0.01891731 + atom 12 type 1 force = -0.00104518 0.00104518 -0.01666866 + atom 13 type 1 force = 0.00000000 -0.00011704 -0.01891731 + atom 14 type 1 force = 0.00000000 0.00000000 -0.01776668 + atom 15 type 1 force = 0.00000000 0.00011704 -0.01891731 + atom 16 type 1 force = 0.00104518 -0.00104518 -0.01666866 + atom 17 type 1 force = 0.00011704 0.00000000 -0.01891731 + atom 18 type 1 force = 0.00104518 0.00104518 -0.01666866 + atom 19 type 1 force = 0.00000000 0.00000000 0.01648456 + atom 20 type 1 force = 0.00000000 -0.00208137 0.01416886 + atom 21 type 1 force = 0.00000000 0.00208137 0.01416886 + atom 22 type 1 force = -0.00208137 0.00000000 0.01416886 + atom 23 type 1 force = -0.00223499 -0.00223499 0.01316960 + atom 24 type 1 force = -0.00223499 0.00223499 0.01316960 + atom 25 type 1 force = 0.00208137 0.00000000 0.01416886 + atom 26 type 1 force = 0.00223499 -0.00223499 0.01316960 + atom 27 type 1 force = 0.00223499 0.00223499 0.01316960 + atom 28 type 1 force = 0.00003847 0.00003847 0.01547363 + atom 29 type 1 force = -0.00061098 0.00000000 0.01318166 + atom 30 type 1 force = 0.00003847 -0.00003847 0.01547363 + atom 31 type 1 force = 0.00000000 -0.00061098 0.01318166 + atom 32 type 1 force = 0.00000000 0.00000000 0.00371312 + atom 33 type 1 force = 0.00000000 0.00061098 0.01318166 + atom 34 type 1 force = -0.00003847 0.00003847 0.01547363 + atom 35 type 1 force = 0.00061098 0.00000000 0.01318166 + atom 36 type 1 force = -0.00003847 -0.00003847 0.01547363 + atom 37 type 2 force = 0.00000000 0.00000000 0.00779231 + + Total force = 0.059620 Total SCF correction = 0.000071 + Energy error = 4.4E-02 Ry + Gradient error = 1.6E-02 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1462.9431569135 Ry + energy new = -1462.9869241485 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.3555785769 bohr + new conv_thr = 0.0000000165 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3500331356 +Al 0.0000000000 0.9964858693 1.3503725120 +Al 0.0000000000 2.0035141220 1.3503725120 +Al 0.9964858693 0.0000000000 1.3503725120 +Al 0.9927043915 0.9927043915 1.3525139631 +Al 0.9927043915 2.0072955997 1.3525139631 +Al 2.0035141220 -0.0000000000 1.3503725120 +Al 2.0072955997 0.9927043915 1.3525139631 +Al 2.0072955997 2.0072955997 1.3525139631 +Al 0.4976810408 0.4976810408 2.0816854206 +Al 0.4815899827 1.4999999957 2.0921602033 +Al 0.4976810408 2.5023189504 2.0816854206 +Al 1.4999999957 0.4815899827 2.0921602033 +Al 1.4999999957 1.4999999957 1.9736757781 +Al 1.4999999957 2.5184100086 2.0921602033 +Al 2.5023189504 0.4976810408 2.0816854206 +Al 2.5184100086 1.4999999957 2.0921602033 +Al 2.5023189504 2.5023189504 2.0816854206 +O 1.4999999992 1.4999999992 2.5618512829 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.730E-04 0.000E+00 + + total cpu time spent up to now is 939.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 2.723E-04 0.000E+00 + + total cpu time spent up to now is 959.6 secs + + total energy = -1463.02644723 Ry + estimated scf accuracy < 0.05892734 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.17E-05, avg # of iterations = 2.0 + + negative rho (up, down): 2.823E-04 0.000E+00 + + total cpu time spent up to now is 968.9 secs + + total energy = -1463.02492071 Ry + estimated scf accuracy < 0.01713646 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-05, avg # of iterations = 2.0 + + negative rho (up, down): 3.550E-04 0.000E+00 + + total cpu time spent up to now is 978.3 secs + + total energy = -1463.02558211 Ry + estimated scf accuracy < 0.00267032 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 2.34E-06, avg # of iterations = 20.0 + + negative rho (up, down): 3.589E-04 0.000E+00 + + total cpu time spent up to now is 991.0 secs + + total energy = -1463.02676370 Ry + estimated scf accuracy < 0.00169551 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.49E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.228E-04 0.000E+00 + + total cpu time spent up to now is 1000.2 secs + + total energy = -1463.02664456 Ry + estimated scf accuracy < 0.00080542 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.07E-07, avg # of iterations = 2.0 + + negative rho (up, down): 3.067E-04 0.000E+00 + + total cpu time spent up to now is 1010.1 secs + + total energy = -1463.02675038 Ry + estimated scf accuracy < 0.00003693 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.24E-08, avg # of iterations = 11.0 + + negative rho (up, down): 3.274E-04 0.000E+00 + + total cpu time spent up to now is 1022.2 secs + + total energy = -1463.02676751 Ry + estimated scf accuracy < 0.00007667 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.24E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.083E-04 0.000E+00 + + total cpu time spent up to now is 1031.7 secs + + total energy = -1463.02676152 Ry + estimated scf accuracy < 0.00002099 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-08, avg # of iterations = 7.0 + + negative rho (up, down): 4.111E-04 0.000E+00 + + total cpu time spent up to now is 1042.6 secs + + total energy = -1463.02677333 Ry + estimated scf accuracy < 0.00007811 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.309E-04 0.000E+00 + + total cpu time spent up to now is 1051.7 secs + + total energy = -1463.02677015 Ry + estimated scf accuracy < 0.00004864 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.84E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.571E-04 0.000E+00 + + total cpu time spent up to now is 1061.0 secs + + total energy = -1463.02676807 Ry + estimated scf accuracy < 0.00002080 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.82E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.862E-04 0.000E+00 + + total cpu time spent up to now is 1070.6 secs + + total energy = -1463.02676894 Ry + estimated scf accuracy < 0.00000336 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.94E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.938E-04 0.000E+00 + + total cpu time spent up to now is 1081.6 secs + + total energy = -1463.02677031 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.28E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.072E-04 0.000E+00 + + total cpu time spent up to now is 1091.6 secs + + total energy = -1463.02677020 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.28E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.570E-04 0.000E+00 + + total cpu time spent up to now is 1100.1 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.9572 -10.7016 -9.7067 -9.6986 -9.0564 -8.7112 -8.0872 -8.0570 + -7.7328 -7.7197 -7.1049 -6.9652 -6.7625 -6.7383 -6.1344 -6.1270 + -6.0595 -5.9271 -5.1712 -5.1559 -5.0459 -4.8389 -4.8193 -4.7942 + -4.1353 -4.1169 -3.9570 -3.8830 -3.8638 -3.3241 -3.2933 -3.2884 + -3.1884 -3.1817 -3.1276 -3.0671 -2.5752 -2.5494 -2.2950 -2.2635 + -2.2042 -1.9093 -1.7064 -1.6455 -1.4453 -1.2863 -1.1434 -1.1043 + -1.0372 -1.0292 -0.9824 -0.8739 -0.7243 -0.6850 -0.6389 -0.5099 + -0.4664 -0.1081 0.1272 0.1975 0.3418 0.5845 0.6101 0.6170 + 0.7872 0.8360 0.9484 1.0189 + + the Fermi energy is -0.2508 ev + +! total energy = -1463.02677029 Ry + total all-electron energy = -17633.013800 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = 0.05537829 Ry + internal energy E=F+TS = -1463.08214858 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1721.55450457 Ry + hartree contribution = 889.47456014 Ry + xc contribution = -99.13130903 Ry + ewald contribution = 726.19260363 Ry + one-center paw contrib. = -1258.06349876 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 5.570E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01048484 + atom 2 type 1 force = 0.00000000 -0.00204955 -0.00653086 + atom 3 type 1 force = 0.00000000 0.00204955 -0.00653086 + atom 4 type 1 force = -0.00204955 0.00000000 -0.00653086 + atom 5 type 1 force = -0.00010698 -0.00010698 -0.00672831 + atom 6 type 1 force = -0.00010698 0.00010698 -0.00672831 + atom 7 type 1 force = 0.00204955 0.00000000 -0.00653086 + atom 8 type 1 force = 0.00010698 -0.00010698 -0.00672831 + atom 9 type 1 force = 0.00010698 0.00010698 -0.00672831 + atom 10 type 1 force = -0.00326253 -0.00326253 -0.00734158 + atom 11 type 1 force = -0.00154102 0.00000000 -0.00645890 + atom 12 type 1 force = -0.00326253 0.00326253 -0.00734158 + atom 13 type 1 force = 0.00000000 -0.00154102 -0.00645890 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00379832 + atom 15 type 1 force = 0.00000000 0.00154102 -0.00645890 + atom 16 type 1 force = 0.00326253 -0.00326253 -0.00734158 + atom 17 type 1 force = 0.00154102 0.00000000 -0.00645890 + atom 18 type 1 force = 0.00326253 0.00326253 -0.00734158 + atom 19 type 1 force = 0.00000000 0.00000000 0.00933931 + atom 20 type 1 force = 0.00000000 0.00137687 0.00981587 + atom 21 type 1 force = 0.00000000 -0.00137687 0.00981587 + atom 22 type 1 force = 0.00137687 0.00000000 0.00981587 + atom 23 type 1 force = -0.00027431 -0.00027431 0.00781409 + atom 24 type 1 force = -0.00027431 0.00027431 0.00781409 + atom 25 type 1 force = -0.00137687 0.00000000 0.00981587 + atom 26 type 1 force = 0.00027431 -0.00027431 0.00781409 + atom 27 type 1 force = 0.00027431 0.00027431 0.00781409 + atom 28 type 1 force = -0.00020277 -0.00020277 0.00505370 + atom 29 type 1 force = 0.00367452 0.00000000 0.00435487 + atom 30 type 1 force = -0.00020277 0.00020277 0.00505370 + atom 31 type 1 force = 0.00000000 0.00367452 0.00435487 + atom 32 type 1 force = 0.00000000 0.00000000 0.00367507 + atom 33 type 1 force = 0.00000000 -0.00367452 0.00435487 + atom 34 type 1 force = 0.00020277 -0.00020277 0.00505370 + atom 35 type 1 force = -0.00367452 0.00000000 0.00435487 + atom 36 type 1 force = 0.00020277 0.00020277 0.00505370 + atom 37 type 2 force = 0.00000000 0.00000000 0.00135325 + + Total force = 0.031189 Total SCF correction = 0.000075 + Energy error = 4.0E-02 Ry + Gradient error = 9.8E-03 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1462.9869241485 Ry + energy new = -1463.0267702936 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2760350885 bohr + new conv_thr = 0.0000000098 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.3799631348 +Al 0.0000000000 0.9914769452 1.3754638954 +Al 0.0000000000 2.0085230461 1.3754638954 +Al 0.9914769452 0.0000000000 1.3754638954 +Al 0.9881680435 0.9881680435 1.3755165192 +Al 0.9881680435 2.0118319477 1.3755165192 +Al 2.0085230461 -0.0000000000 1.3754638954 +Al 2.0118319477 0.9881680435 1.3755165192 +Al 2.0118319477 2.0118319477 1.3755165192 +Al 0.4976142562 0.4976142562 2.1328558926 +Al 0.4774408735 1.4999999957 2.1357432001 +Al 0.4976142562 2.5023857351 2.1328558926 +Al 1.4999999957 0.4774408735 2.1357432001 +Al 1.4999999957 1.4999999957 1.9920777577 +Al 1.4999999957 2.5225591178 2.1357432001 +Al 2.5023857351 0.4976142562 2.1328558926 +Al 2.5225591178 1.4999999957 2.1357432001 +Al 2.5023857351 2.5023857351 2.1328558926 +O 1.4999999992 1.4999999992 2.5808212578 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 4.842E-04 0.000E+00 + + total cpu time spent up to now is 1110.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 19.0 + + negative rho (up, down): 6.122E-04 0.000E+00 + + total cpu time spent up to now is 1130.5 secs + + total energy = -1463.03829418 Ry + estimated scf accuracy < 0.05426578 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.76E-05, avg # of iterations = 1.0 + + negative rho (up, down): 8.314E-04 0.000E+00 + + total cpu time spent up to now is 1139.7 secs + + total energy = -1463.03721745 Ry + estimated scf accuracy < 0.01396633 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-05, avg # of iterations = 2.0 + + negative rho (up, down): 9.856E-04 0.000E+00 + + total cpu time spent up to now is 1149.2 secs + + total energy = -1463.03810842 Ry + estimated scf accuracy < 0.00125791 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-06, avg # of iterations = 6.0 + + negative rho (up, down): 8.692E-04 0.000E+00 + + total cpu time spent up to now is 1160.9 secs + + total energy = -1463.03882113 Ry + estimated scf accuracy < 0.00155226 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.274E-04 0.000E+00 + + total cpu time spent up to now is 1170.0 secs + + total energy = -1463.03868911 Ry + estimated scf accuracy < 0.00072098 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.32E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.285E-04 0.000E+00 + + total cpu time spent up to now is 1179.6 secs + + total energy = -1463.03879454 Ry + estimated scf accuracy < 0.00002234 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.96E-08, avg # of iterations = 11.0 + + negative rho (up, down): 5.745E-04 0.000E+00 + + total cpu time spent up to now is 1191.1 secs + + total energy = -1463.03880382 Ry + estimated scf accuracy < 0.00001890 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.66E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.025E-04 0.000E+00 + + total cpu time spent up to now is 1200.5 secs + + total energy = -1463.03880578 Ry + estimated scf accuracy < 0.00000127 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-09, avg # of iterations = 13.0 + + negative rho (up, down): 5.762E-04 0.000E+00 + + total cpu time spent up to now is 1212.6 secs + + total energy = -1463.03880573 Ry + estimated scf accuracy < 0.00001661 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-09, avg # of iterations = 4.0 + + negative rho (up, down): 5.578E-04 0.000E+00 + + total cpu time spent up to now is 1222.7 secs + + total energy = -1463.03880562 Ry + estimated scf accuracy < 0.00000332 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-09, avg # of iterations = 7.0 + + negative rho (up, down): 5.598E-04 0.000E+00 + + total cpu time spent up to now is 1233.2 secs + + total energy = -1463.03880610 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.54E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.568E-04 0.000E+00 + + total cpu time spent up to now is 1242.9 secs + + total energy = -1463.03880613 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.73E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.563E-04 0.000E+00 + + total cpu time spent up to now is 1253.7 secs + + total energy = -1463.03880613 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.73E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.482E-04 0.000E+00 + + total cpu time spent up to now is 1262.2 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.9668 -10.5293 -9.5341 -9.5263 -8.9788 -8.5384 -8.0109 -7.9796 + -7.5587 -7.5461 -7.0374 -6.9260 -6.5889 -6.5632 -6.0787 -6.0512 + -6.0113 -5.8854 -5.0993 -5.0745 -5.0100 -4.6656 -4.6427 -4.6191 + -4.1261 -4.1089 -3.9646 -3.7116 -3.6873 -3.2750 -3.2630 -3.2254 + -3.1749 -3.1294 -3.1214 -3.1009 -2.5301 -2.3957 -2.2479 -2.2200 + -2.2012 -1.8918 -1.7266 -1.6909 -1.4466 -1.2838 -1.0665 -0.9778 + -0.9452 -0.9221 -0.8827 -0.8332 -0.7178 -0.6799 -0.5286 -0.5284 + -0.4363 -0.1173 0.1151 0.1777 0.3818 0.6228 0.6658 0.6841 + 0.8674 0.9309 0.9348 1.0781 + + the Fermi energy is -0.2155 ev + +! total energy = -1463.03880614 Ry + total all-electron energy = -17633.025836 Ry + estimated scf accuracy < 2.1E-09 Ry + smearing contrib. (-TS) = 0.04000490 Ry + internal energy E=F+TS = -1463.07881104 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1684.00456226 Ry + hartree contribution = 870.78876395 Ry + xc contribution = -98.82582887 Ry + ewald contribution = 706.97511972 Ry + one-center paw contrib. = -1258.01230357 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.482E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00977576 + atom 2 type 1 force = 0.00000000 -0.00239950 -0.00588028 + atom 3 type 1 force = 0.00000000 0.00239950 -0.00588028 + atom 4 type 1 force = -0.00239950 0.00000000 -0.00588028 + atom 5 type 1 force = -0.00038841 -0.00038841 -0.00544346 + atom 6 type 1 force = -0.00038841 0.00038841 -0.00544346 + atom 7 type 1 force = 0.00239950 0.00000000 -0.00588028 + atom 8 type 1 force = 0.00038841 -0.00038841 -0.00544346 + atom 9 type 1 force = 0.00038841 0.00038841 -0.00544346 + atom 10 type 1 force = -0.00466565 -0.00466565 -0.00001877 + atom 11 type 1 force = -0.00233409 0.00000000 0.00223706 + atom 12 type 1 force = -0.00466565 0.00466565 -0.00001877 + atom 13 type 1 force = 0.00000000 -0.00233409 0.00223706 + atom 14 type 1 force = 0.00000000 0.00000000 0.00538835 + atom 15 type 1 force = 0.00000000 0.00233409 0.00223706 + atom 16 type 1 force = 0.00466565 -0.00466565 -0.00001877 + atom 17 type 1 force = 0.00233409 0.00000000 0.00223706 + atom 18 type 1 force = 0.00466565 0.00466565 -0.00001877 + atom 19 type 1 force = 0.00000000 0.00000000 0.00322814 + atom 20 type 1 force = 0.00000000 0.00341167 0.00543017 + atom 21 type 1 force = 0.00000000 -0.00341167 0.00543017 + atom 22 type 1 force = 0.00341167 0.00000000 0.00543017 + atom 23 type 1 force = 0.00122403 0.00122403 0.00273060 + atom 24 type 1 force = 0.00122403 -0.00122403 0.00273060 + atom 25 type 1 force = -0.00341167 0.00000000 0.00543017 + atom 26 type 1 force = -0.00122403 0.00122403 0.00273060 + atom 27 type 1 force = -0.00122403 -0.00122403 0.00273060 + atom 28 type 1 force = -0.00030343 -0.00030343 0.00000259 + atom 29 type 1 force = 0.00668184 0.00000000 0.00047846 + atom 30 type 1 force = -0.00030343 0.00030343 0.00000259 + atom 31 type 1 force = 0.00000000 0.00668184 0.00047846 + atom 32 type 1 force = 0.00000000 0.00000000 0.00145517 + atom 33 type 1 force = 0.00000000 -0.00668184 0.00047846 + atom 34 type 1 force = 0.00030343 -0.00030343 0.00000259 + atom 35 type 1 force = -0.00668184 0.00000000 0.00047846 + atom 36 type 1 force = 0.00030343 0.00030343 0.00000259 + atom 37 type 2 force = 0.00000000 0.00000000 0.00155864 + + Total force = 0.020038 Total SCF correction = 0.000065 + Energy error = 1.2E-02 Ry + Gradient error = 6.7E-03 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1463.0267702936 Ry + energy new = -1463.0388061408 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1076142260 bohr + new conv_thr = 0.0000000067 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.3938669693 +Al 0.0000000000 0.9903519810 1.3879310216 +Al 0.0000000000 2.0096480102 1.3879310216 +Al 0.9903519810 0.0000000000 1.3879310216 +Al 0.9865898236 0.9865898236 1.3863264581 +Al 0.9865898236 2.0134101676 1.3863264581 +Al 2.0096480102 -0.0000000000 1.3879310216 +Al 2.0134101676 0.9865898236 1.3863264581 +Al 2.0134101676 2.0134101676 1.3863264581 +Al 0.4975162742 0.4975162742 2.1528046148 +Al 0.4778582895 1.4999999957 2.1529162443 +Al 0.4975162742 2.5024837170 2.1528046148 +Al 1.4999999957 0.4778582895 2.1529162443 +Al 1.4999999957 1.4999999957 1.9997308027 +Al 1.4999999957 2.5221417018 2.1529162443 +Al 2.5024837170 0.4975162742 2.1528046148 +Al 2.5221417018 1.4999999957 2.1529162443 +Al 2.5024837170 2.5024837170 2.1528046148 +O 1.4999999992 1.4999999992 2.5887209169 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.160E-04 0.000E+00 + + total cpu time spent up to now is 1272.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 16.0 + + negative rho (up, down): 5.435E-04 0.000E+00 + + total cpu time spent up to now is 1288.3 secs + + total energy = -1463.04009005 Ry + estimated scf accuracy < 0.00981804 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-06, avg # of iterations = 1.0 + + negative rho (up, down): 6.610E-04 0.000E+00 + + total cpu time spent up to now is 1297.5 secs + + total energy = -1463.03975127 Ry + estimated scf accuracy < 0.00291633 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.56E-06, avg # of iterations = 2.0 + + negative rho (up, down): 7.272E-04 0.000E+00 + + total cpu time spent up to now is 1307.0 secs + + total energy = -1463.03999189 Ry + estimated scf accuracy < 0.00013406 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-07, avg # of iterations = 10.0 + + negative rho (up, down): 7.000E-04 0.000E+00 + + total cpu time spent up to now is 1318.2 secs + + total energy = -1463.04013014 Ry + estimated scf accuracy < 0.00034801 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.945E-04 0.000E+00 + + total cpu time spent up to now is 1327.5 secs + + total energy = -1463.04009278 Ry + estimated scf accuracy < 0.00021502 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.693E-04 0.000E+00 + + total cpu time spent up to now is 1337.3 secs + + total energy = -1463.04011377 Ry + estimated scf accuracy < 0.00000213 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-09, avg # of iterations = 12.0 + + negative rho (up, down): 5.845E-04 0.000E+00 + + total cpu time spent up to now is 1349.7 secs + + total energy = -1463.04011539 Ry + estimated scf accuracy < 0.00000966 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.968E-04 0.000E+00 + + total cpu time spent up to now is 1359.4 secs + + total energy = -1463.04011556 Ry + estimated scf accuracy < 0.00000106 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.29E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.837E-04 0.000E+00 + + total cpu time spent up to now is 1369.8 secs + + total energy = -1463.04011574 Ry + estimated scf accuracy < 0.00000124 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.29E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.701E-04 0.000E+00 + + total cpu time spent up to now is 1379.3 secs + + total energy = -1463.04011589 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-11, avg # of iterations = 11.0 + + negative rho (up, down): 5.627E-04 0.000E+00 + + total cpu time spent up to now is 1391.9 secs + + total energy = -1463.04011591 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.587E-04 0.000E+00 + + total cpu time spent up to now is 1401.7 secs + + total energy = -1463.04011589 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.430E-04 0.000E+00 + + total cpu time spent up to now is 1410.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.9728 -10.4618 -9.4665 -9.4589 -8.9569 -8.4707 -7.9881 -7.9592 + -7.4906 -7.4781 -7.0168 -6.9088 -6.5211 -6.4948 -6.0597 -6.0309 + -5.9913 -5.8684 -5.0787 -5.0531 -4.9930 -4.5981 -4.5737 -4.5506 + -4.1360 -4.0929 -3.9617 -3.6444 -3.6184 -3.2644 -3.2615 -3.2082 + -3.1837 -3.1168 -3.1087 -3.1001 -2.5299 -2.3278 -2.2460 -2.2034 + -2.1969 -1.8866 -1.7477 -1.6921 -1.4470 -1.2832 -1.0548 -0.9491 + -0.9215 -0.9145 -0.8189 -0.7647 -0.7259 -0.6866 -0.5359 -0.4603 + -0.4168 -0.1237 0.1096 0.1699 0.3908 0.6313 0.6802 0.7027 + 0.8527 0.9472 0.9929 1.0981 + + the Fermi energy is -0.1970 ev + +! total energy = -1463.04011590 Ry + total all-electron energy = -17633.027145 Ry + estimated scf accuracy < 6.0E-09 Ry + smearing contrib. (-TS) = 0.03298317 Ry + internal energy E=F+TS = -1463.07309907 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1668.88233066 Ry + hartree contribution = 863.25526606 Ry + xc contribution = -98.70660362 Ry + ewald contribution = 699.25336257 Ry + one-center paw contrib. = -1257.99279342 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.430E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00988258 + atom 2 type 1 force = 0.00000000 -0.00249675 -0.00595378 + atom 3 type 1 force = 0.00000000 0.00249675 -0.00595378 + atom 4 type 1 force = -0.00249675 0.00000000 -0.00595378 + atom 5 type 1 force = -0.00046752 -0.00046752 -0.00521156 + atom 6 type 1 force = -0.00046752 0.00046752 -0.00521156 + atom 7 type 1 force = 0.00249675 0.00000000 -0.00595378 + atom 8 type 1 force = 0.00046752 -0.00046752 -0.00521156 + atom 9 type 1 force = 0.00046752 0.00046752 -0.00521156 + atom 10 type 1 force = -0.00508009 -0.00508009 0.00351241 + atom 11 type 1 force = -0.00253289 0.00000000 0.00580537 + atom 12 type 1 force = -0.00508009 0.00508009 0.00351241 + atom 13 type 1 force = 0.00000000 -0.00253289 0.00580537 + atom 14 type 1 force = 0.00000000 0.00000000 0.00886992 + atom 15 type 1 force = 0.00000000 0.00253289 0.00580537 + atom 16 type 1 force = 0.00508009 -0.00508009 0.00351241 + atom 17 type 1 force = 0.00253289 0.00000000 0.00580537 + atom 18 type 1 force = 0.00508009 0.00508009 0.00351241 + atom 19 type 1 force = 0.00000000 0.00000000 0.00023082 + atom 20 type 1 force = 0.00000000 0.00367863 0.00287402 + atom 21 type 1 force = 0.00000000 -0.00367863 0.00287402 + atom 22 type 1 force = 0.00367863 0.00000000 0.00287402 + atom 23 type 1 force = 0.00154772 0.00154772 0.00001146 + atom 24 type 1 force = 0.00154772 -0.00154772 0.00001146 + atom 25 type 1 force = -0.00367863 0.00000000 0.00287402 + atom 26 type 1 force = -0.00154772 0.00154772 0.00001146 + atom 27 type 1 force = -0.00154772 -0.00154772 0.00001146 + atom 28 type 1 force = -0.00021909 -0.00021909 -0.00126740 + atom 29 type 1 force = 0.00685169 0.00000000 -0.00029753 + atom 30 type 1 force = -0.00021909 0.00021909 -0.00126740 + atom 31 type 1 force = 0.00000000 0.00685169 -0.00029753 + atom 32 type 1 force = 0.00000000 0.00000000 0.00110161 + atom 33 type 1 force = 0.00000000 -0.00685169 -0.00029753 + atom 34 type 1 force = 0.00021909 -0.00021909 -0.00126740 + atom 35 type 1 force = -0.00685169 0.00000000 -0.00029753 + atom 36 type 1 force = 0.00021909 0.00021909 -0.00126740 + atom 37 type 2 force = 0.00000000 0.00000000 0.00178829 + + Total force = 0.017486 Total SCF correction = 0.000075 + Energy error = 1.3E-03 Ry + Gradient error = 6.9E-03 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1463.0388061408 Ry + energy new = -1463.0401159026 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0781916139 bohr + new conv_thr = 0.0000000069 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.4064816125 +Al 0.0000000000 0.9934018865 1.4021014486 +Al 0.0000000000 2.0065981048 1.4021014486 +Al 0.9934018865 0.0000000000 1.4021014486 +Al 0.9868855957 0.9868855957 1.3962603570 +Al 0.9868855957 2.0131143955 1.3962603570 +Al 2.0065981048 -0.0000000000 1.4021014486 +Al 2.0131143955 0.9868855957 1.3962603570 +Al 2.0131143955 2.0131143955 1.3962603570 +Al 0.4972551860 0.4972551860 2.1607723877 +Al 0.4861721475 1.4999999957 2.1607084096 +Al 0.4972551860 2.5027448052 2.1607723877 +Al 1.4999999957 0.4861721475 2.1607084096 +Al 1.4999999957 1.4999999957 2.0049632243 +Al 1.4999999957 2.5138278438 2.1607084096 +Al 2.5027448052 0.4972551860 2.1607723877 +Al 2.5138278438 1.4999999957 2.1607084096 +Al 2.5027448052 2.5027448052 2.1607723877 +O 1.4999999992 1.4999999992 2.5942060662 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.217E-04 0.000E+00 + + total cpu time spent up to now is 1421.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 13.0 + + negative rho (up, down): 5.879E-04 0.000E+00 + + total cpu time spent up to now is 1436.1 secs + + total energy = -1463.04079124 Ry + estimated scf accuracy < 0.00746708 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.55E-06, avg # of iterations = 1.0 + + negative rho (up, down): 7.554E-04 0.000E+00 + + total cpu time spent up to now is 1445.2 secs + + total energy = -1463.04034922 Ry + estimated scf accuracy < 0.00254742 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-06, avg # of iterations = 2.0 + + negative rho (up, down): 7.845E-04 0.000E+00 + + total cpu time spent up to now is 1455.0 secs + + total energy = -1463.04066978 Ry + estimated scf accuracy < 0.00004420 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.88E-08, avg # of iterations = 13.0 + + negative rho (up, down): 7.641E-04 0.000E+00 + + total cpu time spent up to now is 1467.5 secs + + total energy = -1463.04071756 Ry + estimated scf accuracy < 0.00011550 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.88E-08, avg # of iterations = 1.0 + + negative rho (up, down): 6.800E-04 0.000E+00 + + total cpu time spent up to now is 1476.6 secs + + total energy = -1463.04070459 Ry + estimated scf accuracy < 0.00004816 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.88E-08, avg # of iterations = 4.0 + + negative rho (up, down): 6.807E-04 0.000E+00 + + total cpu time spent up to now is 1486.7 secs + + total energy = -1463.04071714 Ry + estimated scf accuracy < 0.00002538 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-08, avg # of iterations = 1.0 + + negative rho (up, down): 6.833E-04 0.000E+00 + + total cpu time spent up to now is 1495.9 secs + + total energy = -1463.04071615 Ry + estimated scf accuracy < 0.00001592 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.40E-08, avg # of iterations = 1.0 + + negative rho (up, down): 6.697E-04 0.000E+00 + + total cpu time spent up to now is 1505.1 secs + + total energy = -1463.04071584 Ry + estimated scf accuracy < 0.00000729 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.39E-09, avg # of iterations = 1.0 + + negative rho (up, down): 6.273E-04 0.000E+00 + + total cpu time spent up to now is 1514.5 secs + + total energy = -1463.04071553 Ry + estimated scf accuracy < 0.00000287 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.52E-09, avg # of iterations = 5.0 + + negative rho (up, down): 6.083E-04 0.000E+00 + + total cpu time spent up to now is 1524.7 secs + + total energy = -1463.04071608 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-11, avg # of iterations = 13.0 + + negative rho (up, down): 6.009E-04 0.000E+00 + + total cpu time spent up to now is 1537.3 secs + + total energy = -1463.04071615 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.652E-04 0.000E+00 + + total cpu time spent up to now is 1547.3 secs + + total energy = -1463.04071621 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.98E-11, avg # of iterations = 8.0 + + negative rho (up, down): 5.594E-04 0.000E+00 + + total cpu time spent up to now is 1558.4 secs + + total energy = -1463.04071618 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.98E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.531E-04 0.000E+00 + + total cpu time spent up to now is 1568.7 secs + + total energy = -1463.04071620 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.449E-04 0.000E+00 + + total cpu time spent up to now is 1579.2 secs + + total energy = -1463.04071619 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.90E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.410E-04 0.000E+00 + + total cpu time spent up to now is 1587.0 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -17.0019 -10.4200 -9.4245 -9.4172 -8.9745 -8.4285 -8.0003 -7.9824 + -7.4493 -7.4356 -7.0240 -6.8993 -6.4793 -6.4526 -6.0526 -6.0449 + -5.9941 -5.8626 -5.0884 -5.0781 -4.9822 -4.5549 -4.5329 -4.5084 + -4.1364 -4.0683 -3.9674 -3.6052 -3.5751 -3.2826 -3.2635 -3.2244 + -3.1898 -3.1363 -3.1068 -3.1014 -2.5491 -2.2915 -2.2644 -2.2232 + -2.2046 -1.9050 -1.7554 -1.6951 -1.4400 -1.2765 -1.0465 -0.9578 + -0.9315 -0.8761 -0.7773 -0.7254 -0.7210 -0.6906 -0.5463 -0.4253 + -0.3859 -0.1325 0.1038 0.1648 0.3807 0.6206 0.6620 0.6781 + 0.8399 0.9419 1.0260 1.1000 + + the Fermi energy is -0.1856 ev + +! total energy = -1463.04071619 Ry + total all-electron energy = -17633.027746 Ry + estimated scf accuracy < 4.1E-09 Ry + smearing contrib. (-TS) = 0.02724061 Ry + internal energy E=F+TS = -1463.06795680 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1660.82516552 Ry + hartree contribution = 859.22097981 Ry + xc contribution = -98.64174063 Ry + ewald contribution = 695.15752379 Ry + one-center paw contrib. = -1257.97955425 Ry + + convergence has been achieved in 16 iterations + + negative rho (up, down): 5.410E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01057782 + atom 2 type 1 force = 0.00000000 -0.00245275 -0.00646158 + atom 3 type 1 force = 0.00000000 0.00245275 -0.00646158 + atom 4 type 1 force = -0.00245275 0.00000000 -0.00646158 + atom 5 type 1 force = -0.00040410 -0.00040410 -0.00548629 + atom 6 type 1 force = -0.00040410 0.00040410 -0.00548629 + atom 7 type 1 force = 0.00245275 0.00000000 -0.00646158 + atom 8 type 1 force = 0.00040410 -0.00040410 -0.00548629 + atom 9 type 1 force = 0.00040410 0.00040410 -0.00548629 + atom 10 type 1 force = -0.00512478 -0.00512478 0.00813913 + atom 11 type 1 force = -0.00252514 0.00000000 0.00925343 + atom 12 type 1 force = -0.00512478 0.00512478 0.00813913 + atom 13 type 1 force = 0.00000000 -0.00252514 0.00925343 + atom 14 type 1 force = 0.00000000 0.00000000 0.01172313 + atom 15 type 1 force = 0.00000000 0.00252514 0.00925343 + atom 16 type 1 force = 0.00512478 -0.00512478 0.00813913 + atom 17 type 1 force = 0.00252514 0.00000000 0.00925343 + atom 18 type 1 force = 0.00512478 0.00512478 0.00813913 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00462345 + atom 20 type 1 force = 0.00000000 0.00201807 -0.00193551 + atom 21 type 1 force = 0.00000000 -0.00201807 -0.00193551 + atom 22 type 1 force = 0.00201807 0.00000000 -0.00193551 + atom 23 type 1 force = 0.00076249 0.00076249 -0.00433116 + atom 24 type 1 force = 0.00076249 -0.00076249 -0.00433116 + atom 25 type 1 force = -0.00201807 0.00000000 -0.00193551 + atom 26 type 1 force = -0.00076249 0.00076249 -0.00433116 + atom 27 type 1 force = -0.00076249 -0.00076249 -0.00433116 + atom 28 type 1 force = 0.00022072 0.00022072 -0.00024480 + atom 29 type 1 force = 0.00284666 0.00000000 0.00104541 + atom 30 type 1 force = 0.00022072 -0.00022072 -0.00024480 + atom 31 type 1 force = 0.00000000 0.00284666 0.00104541 + atom 32 type 1 force = 0.00000000 0.00000000 0.00138606 + atom 33 type 1 force = 0.00000000 -0.00284666 0.00104541 + atom 34 type 1 force = -0.00022072 0.00022072 -0.00024480 + atom 35 type 1 force = -0.00284666 0.00000000 0.00104541 + atom 36 type 1 force = -0.00022072 -0.00022072 -0.00024480 + atom 37 type 2 force = 0.00000000 0.00000000 0.00217757 + + Total force = 0.013282 Total SCF correction = 0.000074 + Energy error = 6.0E-04 Ry + Gradient error = 4.6E-03 Ry/Bohr + + number of scf cycles = 10 + number of bfgs steps = 9 + + energy old = -1463.0401159026 Ry + energy new = -1463.0407161900 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0639170754 bohr + new conv_thr = 0.0000000046 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.3980083365 +Al 0.0000000000 0.9948981188 1.3952801960 +Al 0.0000000000 2.0051018724 1.3952801960 +Al 0.9948981188 0.0000000000 1.3952801960 +Al 0.9881006983 0.9881006983 1.3895686330 +Al 0.9881006983 2.0118992928 1.3895686330 +Al 2.0051018724 -0.0000000000 1.3952801960 +Al 2.0118992928 0.9881006983 1.3895686330 +Al 2.0118992928 2.0118992928 1.3895686330 +Al 0.4973200704 0.4973200704 2.1489239868 +Al 0.4873939869 1.4999999957 2.1508273142 +Al 0.4973200704 2.5026799208 2.1489239868 +Al 1.4999999957 0.4873939869 2.1508273142 +Al 1.4999999957 1.4999999957 2.0009020060 +Al 1.4999999957 2.5126060044 2.1508273142 +Al 2.5026799208 0.4973200704 2.1489239868 +Al 2.5126060044 1.4999999957 2.1508273142 +Al 2.5026799208 2.5026799208 2.1489239868 +O 1.4999999992 1.4999999992 2.5901904178 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.848E-04 0.000E+00 + + total cpu time spent up to now is 1597.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 6.062E-04 0.000E+00 + + total cpu time spent up to now is 1611.9 secs + + total energy = -1463.04141137 Ry + estimated scf accuracy < 0.00276607 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.43E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.507E-04 0.000E+00 + + total cpu time spent up to now is 1621.2 secs + + total energy = -1463.04120621 Ry + estimated scf accuracy < 0.00112612 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.88E-07, avg # of iterations = 4.0 + + negative rho (up, down): 5.078E-04 0.000E+00 + + total cpu time spent up to now is 1631.2 secs + + total energy = -1463.04137150 Ry + estimated scf accuracy < 0.00002930 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.57E-08, avg # of iterations = 11.0 + + negative rho (up, down): 5.072E-04 0.000E+00 + + total cpu time spent up to now is 1642.5 secs + + total energy = -1463.04138354 Ry + estimated scf accuracy < 0.00006154 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.57E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.301E-04 0.000E+00 + + total cpu time spent up to now is 1651.7 secs + + total energy = -1463.04138011 Ry + estimated scf accuracy < 0.00001767 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.55E-08, avg # of iterations = 5.0 + + negative rho (up, down): 5.234E-04 0.000E+00 + + total cpu time spent up to now is 1662.2 secs + + total energy = -1463.04138455 Ry + estimated scf accuracy < 0.00001863 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.55E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.181E-04 0.000E+00 + + total cpu time spent up to now is 1671.4 secs + + total energy = -1463.04138489 Ry + estimated scf accuracy < 0.00000503 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.41E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.132E-04 0.000E+00 + + total cpu time spent up to now is 1680.7 secs + + total energy = -1463.04138472 Ry + estimated scf accuracy < 0.00000252 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.21E-09, avg # of iterations = 5.0 + + negative rho (up, down): 5.139E-04 0.000E+00 + + total cpu time spent up to now is 1690.8 secs + + total energy = -1463.04138497 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-10, avg # of iterations = 11.0 + + negative rho (up, down): 5.172E-04 0.000E+00 + + total cpu time spent up to now is 1702.6 secs + + total energy = -1463.04138508 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.99E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.287E-04 0.000E+00 + + total cpu time spent up to now is 1713.2 secs + + total energy = -1463.04138505 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.99E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.339E-04 0.000E+00 + + total cpu time spent up to now is 1723.7 secs + + total energy = -1463.04138508 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.339E-04 0.000E+00 + + total cpu time spent up to now is 1734.0 secs + + total energy = -1463.04138508 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.350E-04 0.000E+00 + + total cpu time spent up to now is 1743.4 secs + + total energy = -1463.04138507 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.383E-04 0.000E+00 + + total cpu time spent up to now is 1753.3 secs + + total energy = -1463.04138507 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.413E-04 0.000E+00 + + total cpu time spent up to now is 1762.7 secs + + total energy = -1463.04138507 Ry + estimated scf accuracy < 5.5E-09 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.79E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.431E-04 0.000E+00 + + total cpu time spent up to now is 1771.6 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -17.0042 -10.4583 -9.4628 -9.4553 -8.9868 -8.4667 -8.0123 -7.9947 + -7.4878 -7.4740 -7.0351 -6.9094 -6.5177 -6.4912 -6.0648 -6.0546 + -6.0051 -5.8743 -5.0993 -5.0910 -4.9931 -4.5925 -4.5722 -4.5470 + -4.1284 -4.0769 -3.9733 -3.6427 -3.6141 -3.2842 -3.2712 -3.2347 + -3.1851 -3.1302 -3.1174 -3.1123 -2.5511 -2.3270 -2.2663 -2.2253 + -2.2189 -1.9130 -1.7409 -1.6962 -1.4390 -1.2763 -1.0537 -0.9580 + -0.9278 -0.9106 -0.8121 -0.7600 -0.7220 -0.6852 -0.5445 -0.4576 + -0.4027 -0.1301 0.1070 0.1691 0.3753 0.6159 0.6536 0.6667 + 0.8511 0.9321 0.9958 1.0858 + + the Fermi energy is -0.1969 ev + +! total energy = -1463.04138507 Ry + total all-electron energy = -17633.028414 Ry + estimated scf accuracy < 2.3E-09 Ry + smearing contrib. (-TS) = 0.03097270 Ry + internal energy E=F+TS = -1463.07235776 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1669.55204097 Ry + hartree contribution = 863.56667159 Ry + xc contribution = -98.70833952 Ry + ewald contribution = 699.61110772 Ry + one-center paw contrib. = -1257.98975658 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 5.431E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01050447 + atom 2 type 1 force = 0.00000000 -0.00237297 -0.00638278 + atom 3 type 1 force = 0.00000000 0.00237297 -0.00638278 + atom 4 type 1 force = -0.00237297 0.00000000 -0.00638278 + atom 5 type 1 force = -0.00034320 -0.00034320 -0.00557844 + atom 6 type 1 force = -0.00034320 0.00034320 -0.00557844 + atom 7 type 1 force = 0.00237297 0.00000000 -0.00638278 + atom 8 type 1 force = 0.00034320 -0.00034320 -0.00557844 + atom 9 type 1 force = 0.00034320 0.00034320 -0.00557844 + atom 10 type 1 force = -0.00488414 -0.00488414 0.00645498 + atom 11 type 1 force = -0.00244845 0.00000000 0.00729060 + atom 12 type 1 force = -0.00488414 0.00488414 0.00645498 + atom 13 type 1 force = 0.00000000 -0.00244845 0.00729060 + atom 14 type 1 force = 0.00000000 0.00000000 0.00967670 + atom 15 type 1 force = 0.00000000 0.00244845 0.00729060 + atom 16 type 1 force = 0.00488414 -0.00488414 0.00645498 + atom 17 type 1 force = 0.00244845 0.00000000 0.00729060 + atom 18 type 1 force = 0.00488414 0.00488414 0.00645498 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00304503 + atom 20 type 1 force = 0.00000000 0.00139645 -0.00082734 + atom 21 type 1 force = 0.00000000 -0.00139645 -0.00082734 + atom 22 type 1 force = 0.00139645 0.00000000 -0.00082734 + atom 23 type 1 force = 0.00047829 0.00047829 -0.00279742 + atom 24 type 1 force = 0.00047829 -0.00047829 -0.00279742 + atom 25 type 1 force = -0.00139645 0.00000000 -0.00082734 + atom 26 type 1 force = -0.00047829 0.00047829 -0.00279742 + atom 27 type 1 force = -0.00047829 -0.00047829 -0.00279742 + atom 28 type 1 force = 0.00019217 0.00019217 0.00046209 + atom 29 type 1 force = 0.00200997 0.00000000 0.00156316 + atom 30 type 1 force = 0.00019217 -0.00019217 0.00046209 + atom 31 type 1 force = 0.00000000 0.00200997 0.00156316 + atom 32 type 1 force = 0.00000000 0.00000000 0.00159298 + atom 33 type 1 force = 0.00000000 -0.00200997 0.00156316 + atom 34 type 1 force = -0.00019217 0.00019217 0.00046209 + atom 35 type 1 force = -0.00200997 0.00000000 0.00156316 + atom 36 type 1 force = -0.00019217 -0.00019217 0.00046209 + atom 37 type 2 force = 0.00000000 0.00000000 0.00154045 + + Total force = 0.009216 Total SCF correction = 0.000060 + Energy error = 6.7E-04 Ry + Gradient error = 3.0E-03 Ry/Bohr + + number of scf cycles = 11 + number of bfgs steps = 10 + + energy old = -1463.0407161900 Ry + energy new = -1463.0413850677 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0170618809 bohr + new conv_thr = 0.0000000030 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.3948454561 +Al 0.0000000000 0.9958281919 1.3932460981 +Al 0.0000000000 2.0041717994 1.3932460981 +Al 0.9958281919 0.0000000000 1.3932460981 +Al 0.9886377121 0.9886377121 1.3869675922 +Al 0.9886377121 2.0113622790 1.3869675922 +Al 2.0041717994 -0.0000000000 1.3932460981 +Al 2.0113622790 0.9886377121 1.3869675922 +Al 2.0113622790 2.0113622790 1.3869675922 +Al 0.4973693968 0.4973693968 2.1459119731 +Al 0.4885075535 1.4999999957 2.1486313069 +Al 0.4973693968 2.5026305945 2.1459119731 +Al 1.4999999957 0.4885075535 2.1486313069 +Al 1.4999999957 1.4999999957 2.0002364571 +Al 1.4999999957 2.5114924378 2.1486313069 +Al 2.5026305945 0.4973693968 2.1459119731 +Al 2.5114924378 1.4999999957 2.1486313069 +Al 2.5026305945 2.5026305945 2.1459119731 +O 1.4999999992 1.4999999992 2.5896388382 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.502E-04 0.000E+00 + + total cpu time spent up to now is 1782.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 7.62E-08, avg # of iterations = 10.0 + + negative rho (up, down): 5.525E-04 0.000E+00 + + total cpu time spent up to now is 1799.7 secs + + total energy = -1463.04154815 Ry + estimated scf accuracy < 0.00034241 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.00E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.357E-04 0.000E+00 + + total cpu time spent up to now is 1808.8 secs + + total energy = -1463.04153018 Ry + estimated scf accuracy < 0.00012425 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.251E-04 0.000E+00 + + total cpu time spent up to now is 1818.3 secs + + total energy = -1463.04154405 Ry + estimated scf accuracy < 0.00000110 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.61E-10, avg # of iterations = 15.0 + + negative rho (up, down): 5.270E-04 0.000E+00 + + total cpu time spent up to now is 1832.0 secs + + total energy = -1463.04154637 Ry + estimated scf accuracy < 0.00000917 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.61E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.368E-04 0.000E+00 + + total cpu time spent up to now is 1841.4 secs + + total energy = -1463.04154536 Ry + estimated scf accuracy < 0.00000448 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.61E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.361E-04 0.000E+00 + + total cpu time spent up to now is 1851.8 secs + + total energy = -1463.04154610 Ry + estimated scf accuracy < 0.00000062 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.48E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.344E-04 0.000E+00 + + total cpu time spent up to now is 1861.0 secs + + total energy = -1463.04154608 Ry + estimated scf accuracy < 0.00000037 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.346E-04 0.000E+00 + + total cpu time spent up to now is 1870.5 secs + + total energy = -1463.04154608 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.355E-04 0.000E+00 + + total cpu time spent up to now is 1879.7 secs + + total energy = -1463.04154607 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.49E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.366E-04 0.000E+00 + + total cpu time spent up to now is 1889.1 secs + + total energy = -1463.04154608 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.60E-11, avg # of iterations = 9.0 + + negative rho (up, down): 5.377E-04 0.000E+00 + + total cpu time spent up to now is 1900.1 secs + + total energy = -1463.04154608 Ry + estimated scf accuracy < 6.8E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.94E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.409E-04 0.000E+00 + + total cpu time spent up to now is 1909.6 secs + + total energy = -1463.04154608 Ry + estimated scf accuracy < 9.0E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.94E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.438E-04 0.000E+00 + + total cpu time spent up to now is 1918.1 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -17.0085 -10.4685 -9.4731 -9.4655 -8.9864 -8.4769 -8.0115 -7.9947 + -7.4982 -7.4842 -7.0344 -6.9120 -6.5281 -6.5014 -6.0651 -6.0530 + -6.0080 -5.8782 -5.0982 -5.0914 -4.9968 -4.6024 -4.5830 -4.5573 + -4.1264 -4.0790 -3.9763 -3.6528 -3.6246 -3.2864 -3.2710 -3.2351 + -3.1821 -3.1305 -3.1183 -3.1132 -2.5518 -2.3366 -2.2663 -2.2266 + -2.2188 -1.9176 -1.7365 -1.6967 -1.4391 -1.2763 -1.0559 -0.9563 + -0.9248 -0.9198 -0.8213 -0.7703 -0.7206 -0.6824 -0.5444 -0.4676 + -0.4060 -0.1299 0.1080 0.1707 0.3750 0.6163 0.6544 0.6669 + 0.8557 0.9328 0.9879 1.0811 + + the Fermi energy is -0.1995 ev + +! total energy = -1463.04154608 Ry + total all-electron energy = -17633.028575 Ry + estimated scf accuracy < 4.1E-10 Ry + smearing contrib. (-TS) = 0.03194306 Ry + internal energy E=F+TS = -1463.07348914 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1671.71654393 Ry + hartree contribution = 864.64474175 Ry + xc contribution = -98.72451837 Ry + ewald contribution = 700.71522681 Ry + one-center paw contrib. = -1257.99239540 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.438E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01046176 + atom 2 type 1 force = 0.00000000 -0.00233066 -0.00632519 + atom 3 type 1 force = 0.00000000 0.00233066 -0.00632519 + atom 4 type 1 force = -0.00233066 0.00000000 -0.00632519 + atom 5 type 1 force = -0.00031542 -0.00031542 -0.00555974 + atom 6 type 1 force = -0.00031542 0.00031542 -0.00555974 + atom 7 type 1 force = 0.00233066 0.00000000 -0.00632519 + atom 8 type 1 force = 0.00031542 -0.00031542 -0.00555974 + atom 9 type 1 force = 0.00031542 0.00031542 -0.00555974 + atom 10 type 1 force = -0.00479121 -0.00479121 0.00585283 + atom 11 type 1 force = -0.00244197 0.00000000 0.00648463 + atom 12 type 1 force = -0.00479121 0.00479121 0.00585283 + atom 13 type 1 force = 0.00000000 -0.00244197 0.00648463 + atom 14 type 1 force = 0.00000000 0.00000000 0.00875107 + atom 15 type 1 force = 0.00000000 0.00244197 0.00648463 + atom 16 type 1 force = 0.00479121 -0.00479121 0.00585283 + atom 17 type 1 force = 0.00244197 0.00000000 0.00648463 + atom 18 type 1 force = 0.00479121 0.00479121 0.00585283 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00209515 + atom 20 type 1 force = 0.00000000 0.00094897 -0.00026681 + atom 21 type 1 force = 0.00000000 -0.00094897 -0.00026681 + atom 22 type 1 force = 0.00094897 0.00000000 -0.00026681 + atom 23 type 1 force = 0.00036460 0.00036460 -0.00190325 + atom 24 type 1 force = 0.00036460 -0.00036460 -0.00190325 + atom 25 type 1 force = -0.00094897 0.00000000 -0.00026681 + atom 26 type 1 force = -0.00036460 0.00036460 -0.00190325 + atom 27 type 1 force = -0.00036460 -0.00036460 -0.00190325 + atom 28 type 1 force = 0.00017548 0.00017548 0.00045326 + atom 29 type 1 force = 0.00143899 0.00000000 0.00159969 + atom 30 type 1 force = 0.00017548 -0.00017548 0.00045326 + atom 31 type 1 force = 0.00000000 0.00143899 0.00159969 + atom 32 type 1 force = 0.00000000 0.00000000 0.00136714 + atom 33 type 1 force = 0.00000000 -0.00143899 0.00159969 + atom 34 type 1 force = -0.00017548 0.00017548 0.00045326 + atom 35 type 1 force = -0.00143899 0.00000000 0.00159969 + atom 36 type 1 force = -0.00017548 -0.00017548 0.00045326 + atom 37 type 2 force = 0.00000000 0.00000000 0.00109706 + + Total force = 0.006818 Total SCF correction = 0.000013 + Energy error = 1.6E-04 Ry + Gradient error = 2.1E-03 Ry/Bohr + + number of scf cycles = 12 + number of bfgs steps = 11 + + energy old = -1463.0413850677 Ry + energy new = -1463.0415460809 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0375361381 bohr + new conv_thr = 0.0000000016 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.3944955092 +Al 0.0000000000 0.9976931827 1.3954957136 +Al 0.0000000000 2.0023068085 1.3954957136 +Al 0.9976931827 0.0000000000 1.3954957136 +Al 0.9891787084 0.9891787084 1.3862261869 +Al 0.9891787084 2.0108212827 1.3862261869 +Al 2.0023068085 -0.0000000000 1.3954957136 +Al 2.0108212827 0.9891787084 1.3862261869 +Al 2.0108212827 2.0108212827 1.3862261869 +Al 0.4975021072 0.4975021072 2.1511882054 +Al 0.4918494101 1.4999999957 2.1547346214 +Al 0.4975021072 2.5024978841 2.1511882054 +Al 1.4999999957 0.4918494101 2.1547346214 +Al 1.4999999957 1.4999999957 2.0037936661 +Al 1.4999999957 2.5081505812 2.1547346214 +Al 2.5024978841 0.4975021072 2.1511882054 +Al 2.5081505812 1.4999999957 2.1547346214 +Al 2.5024978841 2.5024978841 2.1511882054 +O 1.4999999992 1.4999999992 2.5936563084 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.290E-04 0.000E+00 + + total cpu time spent up to now is 1928.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 7.0 + + negative rho (up, down): 4.893E-04 0.000E+00 + + total cpu time spent up to now is 1940.6 secs + + total energy = -1463.04183071 Ry + estimated scf accuracy < 0.00099759 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.75E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.777E-04 0.000E+00 + + total cpu time spent up to now is 1949.8 secs + + total energy = -1463.04179711 Ry + estimated scf accuracy < 0.00030182 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.100E-04 0.000E+00 + + total cpu time spent up to now is 1959.2 secs + + total energy = -1463.04182596 Ry + estimated scf accuracy < 0.00001031 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.05E-09, avg # of iterations = 13.0 + + negative rho (up, down): 5.136E-04 0.000E+00 + + total cpu time spent up to now is 1971.3 secs + + total energy = -1463.04183435 Ry + estimated scf accuracy < 0.00001295 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.05E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.197E-04 0.000E+00 + + total cpu time spent up to now is 1980.5 secs + + total energy = -1463.04183373 Ry + estimated scf accuracy < 0.00000935 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.21E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.242E-04 0.000E+00 + + total cpu time spent up to now is 1989.8 secs + + total energy = -1463.04183386 Ry + estimated scf accuracy < 0.00000106 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.31E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.269E-04 0.000E+00 + + total cpu time spent up to now is 2000.0 secs + + total energy = -1463.04183402 Ry + estimated scf accuracy < 0.00000018 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.55E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.289E-04 0.000E+00 + + total cpu time spent up to now is 2010.0 secs + + total energy = -1463.04183403 Ry + estimated scf accuracy < 0.00000028 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.55E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.357E-04 0.000E+00 + + total cpu time spent up to now is 2019.3 secs + + total energy = -1463.04183400 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.366E-04 0.000E+00 + + total cpu time spent up to now is 2028.9 secs + + total energy = -1463.04183402 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.50E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.368E-04 0.000E+00 + + total cpu time spent up to now is 2038.7 secs + + total energy = -1463.04183403 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.380E-04 0.000E+00 + + total cpu time spent up to now is 2048.6 secs + + total energy = -1463.04183403 Ry + estimated scf accuracy < 6.9E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.08E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.398E-04 0.000E+00 + + total cpu time spent up to now is 2058.1 secs + + total energy = -1463.04183402 Ry + estimated scf accuracy < 3.2E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.80E-12, avg # of iterations = 6.0 + + negative rho (up, down): 5.428E-04 0.000E+00 + + total cpu time spent up to now is 2066.6 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -17.0263 -10.4525 -9.4571 -9.4489 -8.9665 -8.4604 -7.9899 -7.9768 + -7.4824 -7.4676 -7.0146 -6.9073 -6.5121 -6.4845 -6.0485 -6.0306 + -6.0040 -5.8773 -5.0771 -5.0740 -4.9961 -4.5852 -4.5673 -4.5406 + -4.1281 -4.0742 -3.9829 -3.6369 -3.6078 -3.2927 -3.2593 -3.2225 + -3.1789 -3.1364 -3.1097 -3.1007 -2.5528 -2.3200 -2.2659 -2.2283 + -2.1981 -1.9267 -1.7395 -1.6980 -1.4401 -1.2762 -1.0542 -0.9448 + -0.9219 -0.9034 -0.8048 -0.7532 -0.7223 -0.6791 -0.5476 -0.4536 + -0.3992 -0.1331 0.1068 0.1706 0.3811 0.6251 0.6707 0.6846 + 0.8573 0.9507 1.0040 1.0833 + + the Fermi energy is -0.1936 ev + +! total energy = -1463.04183402 Ry + total all-electron energy = -17633.028863 Ry + estimated scf accuracy < 7.3E-11 Ry + smearing contrib. (-TS) = 0.03011468 Ry + internal energy E=F+TS = -1463.07194870 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1667.39519575 Ry + hartree contribution = 862.49667085 Ry + xc contribution = -98.68912160 Ry + ewald contribution = 698.50296726 Ry + one-center paw contrib. = -1257.98726946 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.428E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01038666 + atom 2 type 1 force = 0.00000000 -0.00226255 -0.00619129 + atom 3 type 1 force = 0.00000000 0.00226255 -0.00619129 + atom 4 type 1 force = -0.00226255 0.00000000 -0.00619129 + atom 5 type 1 force = -0.00028560 -0.00028560 -0.00532410 + atom 6 type 1 force = -0.00028560 0.00028560 -0.00532410 + atom 7 type 1 force = 0.00226255 0.00000000 -0.00619129 + atom 8 type 1 force = 0.00028560 -0.00028560 -0.00532410 + atom 9 type 1 force = 0.00028560 0.00028560 -0.00532410 + atom 10 type 1 force = -0.00477936 -0.00477936 0.00608168 + atom 11 type 1 force = -0.00256772 0.00000000 0.00626410 + atom 12 type 1 force = -0.00477936 0.00477936 0.00608168 + atom 13 type 1 force = 0.00000000 -0.00256772 0.00626410 + atom 14 type 1 force = 0.00000000 0.00000000 0.00809168 + atom 15 type 1 force = 0.00000000 0.00256772 0.00626410 + atom 16 type 1 force = 0.00477936 -0.00477936 0.00608168 + atom 17 type 1 force = 0.00256772 0.00000000 0.00626410 + atom 18 type 1 force = 0.00477936 0.00477936 0.00608168 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00075393 + atom 20 type 1 force = 0.00000000 -0.00006406 0.00015335 + atom 21 type 1 force = 0.00000000 0.00006406 0.00015335 + atom 22 type 1 force = -0.00006406 0.00000000 0.00015335 + atom 23 type 1 force = 0.00026494 0.00026494 -0.00061361 + atom 24 type 1 force = 0.00026494 -0.00026494 -0.00061361 + atom 25 type 1 force = 0.00006406 0.00000000 0.00015335 + atom 26 type 1 force = -0.00026494 0.00026494 -0.00061361 + atom 27 type 1 force = -0.00026494 -0.00026494 -0.00061361 + atom 28 type 1 force = 0.00014872 0.00014872 -0.00061251 + atom 29 type 1 force = 0.00012302 0.00000000 0.00096625 + atom 30 type 1 force = 0.00014872 -0.00014872 -0.00061251 + atom 31 type 1 force = 0.00000000 0.00012302 0.00096625 + atom 32 type 1 force = 0.00000000 0.00000000 0.00005565 + atom 33 type 1 force = 0.00000000 -0.00012302 0.00096625 + atom 34 type 1 force = -0.00014872 0.00014872 -0.00061251 + atom 35 type 1 force = -0.00012302 0.00000000 0.00096625 + atom 36 type 1 force = -0.00014872 -0.00014872 -0.00061251 + atom 37 type 2 force = 0.00000000 0.00000000 0.00009778 + + Total force = 0.002869 Total SCF correction = 0.000004 + Energy error = 2.9E-04 Ry + Gradient error = 9.7E-04 Ry/Bohr + + number of scf cycles = 13 + number of bfgs steps = 12 + + energy old = -1463.0415460809 Ry + energy new = -1463.0418340240 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0065942338 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.3934840830 +Al 0.0000000000 0.9982601900 1.3954490985 +Al 0.0000000000 2.0017398013 1.3954490985 +Al 0.9982601900 0.0000000000 1.3954490985 +Al 0.9894781521 0.9894781521 1.3853153114 +Al 0.9894781521 2.0105218391 1.3853153114 +Al 2.0017398013 -0.0000000000 1.3954490985 +Al 2.0105218391 0.9894781521 1.3853153114 +Al 2.0105218391 2.0105218391 1.3853153114 +Al 0.4975700025 0.4975700025 2.1512647852 +Al 0.4927829600 1.4999999957 2.1555237942 +Al 0.4975700025 2.5024299887 2.1512647852 +Al 1.4999999957 0.4927829600 2.1555237942 +Al 1.4999999957 1.4999999957 2.0042875479 +Al 1.4999999957 2.5072170312 2.1555237942 +Al 2.5024299887 0.4975700025 2.1512647852 +Al 2.5072170312 1.4999999957 2.1555237942 +Al 2.5024299887 2.5024299887 2.1512647852 +O 1.4999999992 1.4999999992 2.5942771364 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.414E-04 0.000E+00 + + total cpu time spent up to now is 2077.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.81E-08, avg # of iterations = 6.0 + + negative rho (up, down): 5.306E-04 0.000E+00 + + total cpu time spent up to now is 2092.9 secs + + total energy = -1463.04185614 Ry + estimated scf accuracy < 0.00006667 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.85E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.208E-04 0.000E+00 + + total cpu time spent up to now is 2102.0 secs + + total energy = -1463.04185437 Ry + estimated scf accuracy < 0.00002053 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.220E-04 0.000E+00 + + total cpu time spent up to now is 2111.4 secs + + total energy = -1463.04185614 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-10, avg # of iterations = 14.0 + + negative rho (up, down): 5.248E-04 0.000E+00 + + total cpu time spent up to now is 2124.6 secs + + total energy = -1463.04185658 Ry + estimated scf accuracy < 0.00000088 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.316E-04 0.000E+00 + + total cpu time spent up to now is 2134.1 secs + + total energy = -1463.04185653 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.73E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.332E-04 0.000E+00 + + total cpu time spent up to now is 2143.9 secs + + total energy = -1463.04185656 Ry + estimated scf accuracy < 5.1E-09 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-12, avg # of iterations = 11.0 + + negative rho (up, down): 5.331E-04 0.000E+00 + + total cpu time spent up to now is 2156.1 secs + + total energy = -1463.04185657 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.356E-04 0.000E+00 + + total cpu time spent up to now is 2165.3 secs + + total energy = -1463.04185656 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.390E-04 0.000E+00 + + total cpu time spent up to now is 2174.5 secs + + total energy = -1463.04185656 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.45E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.429E-04 0.000E+00 + + total cpu time spent up to now is 2182.8 secs + + End of self-consistent calculation + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -17.0312 -10.4521 -9.4570 -9.4481 -8.9623 -8.4598 -7.9852 -7.9732 + -7.4822 -7.4668 -7.0105 -6.9070 -6.5117 -6.4839 -6.0453 -6.0257 + -6.0038 -5.8780 -5.0726 -5.0706 -4.9970 -4.5844 -4.5671 -4.5401 + -4.1277 -4.0738 -3.9852 -3.6367 -3.6071 -3.2948 -3.2573 -3.2203 + -3.1773 -3.1371 -3.1079 -3.0984 -2.5533 -2.3194 -2.2666 -2.2279 + -2.1939 -1.9298 -1.7389 -1.6984 -1.4404 -1.2760 -1.0543 -0.9426 + -0.9201 -0.9026 -0.8041 -0.7526 -0.7223 -0.6775 -0.5480 -0.4533 + -0.3988 -0.1334 0.1067 0.1712 0.3819 0.6273 0.6744 0.6884 + 0.8586 0.9547 1.0051 1.0828 + + the Fermi energy is -0.1930 ev + +! total energy = -1463.04185656 Ry + total all-electron energy = -17633.028886 Ry + estimated scf accuracy < 7.2E-10 Ry + smearing contrib. (-TS) = 0.03001585 Ry + internal energy E=F+TS = -1463.07187242 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1667.12940996 Ry + hartree contribution = 862.36560675 Ry + xc contribution = -98.68659828 Ry + ewald contribution = 698.36555227 Ry + one-center paw contrib. = -1257.98702319 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.429E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.01034930 + atom 2 type 1 force = 0.00000000 -0.00222899 -0.00614737 + atom 3 type 1 force = 0.00000000 0.00222899 -0.00614737 + atom 4 type 1 force = -0.00222899 0.00000000 -0.00614737 + atom 5 type 1 force = -0.00026987 -0.00026987 -0.00527406 + atom 6 type 1 force = -0.00026987 0.00026987 -0.00527406 + atom 7 type 1 force = 0.00222899 0.00000000 -0.00614737 + atom 8 type 1 force = 0.00026987 -0.00026987 -0.00527406 + atom 9 type 1 force = 0.00026987 0.00026987 -0.00527406 + atom 10 type 1 force = -0.00474666 -0.00474666 0.00596000 + atom 11 type 1 force = -0.00261251 0.00000000 0.00600738 + atom 12 type 1 force = -0.00474666 0.00474666 0.00596000 + atom 13 type 1 force = 0.00000000 -0.00261251 0.00600738 + atom 14 type 1 force = 0.00000000 0.00000000 0.00765474 + atom 15 type 1 force = 0.00000000 0.00261251 0.00600738 + atom 16 type 1 force = 0.00474666 -0.00474666 0.00596000 + atom 17 type 1 force = 0.00261251 0.00000000 0.00600738 + atom 18 type 1 force = 0.00474666 0.00474666 0.00596000 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00022109 + atom 20 type 1 force = 0.00000000 -0.00034355 0.00035881 + atom 21 type 1 force = 0.00000000 0.00034355 0.00035881 + atom 22 type 1 force = -0.00034355 0.00000000 0.00035881 + atom 23 type 1 force = 0.00019089 0.00019089 -0.00008827 + atom 24 type 1 force = 0.00019089 -0.00019089 -0.00008827 + atom 25 type 1 force = 0.00034355 0.00000000 0.00035881 + atom 26 type 1 force = -0.00019089 0.00019089 -0.00008827 + atom 27 type 1 force = -0.00019089 -0.00019089 -0.00008827 + atom 28 type 1 force = 0.00013035 0.00013035 -0.00078962 + atom 29 type 1 force = -0.00024498 0.00000000 0.00081819 + atom 30 type 1 force = 0.00013035 -0.00013035 -0.00078962 + atom 31 type 1 force = 0.00000000 -0.00024498 0.00081819 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00025501 + atom 33 type 1 force = 0.00000000 0.00024498 0.00081819 + atom 34 type 1 force = -0.00013035 0.00013035 -0.00078962 + atom 35 type 1 force = 0.00024498 0.00000000 0.00081819 + atom 36 type 1 force = -0.00013035 -0.00013035 -0.00078962 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00020965 + + Total force = 0.002649 Total SCF correction = 0.000025 + Energy error = 2.3E-05 Ry + Gradient error = 8.2E-04 Ry/Bohr + + bfgs converged in 14 scf cycles and 13 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.0418565646 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.3934840830 +Al 0.0000000000 0.9982601900 1.3954490985 +Al 0.0000000000 2.0017398013 1.3954490985 +Al 0.9982601900 0.0000000000 1.3954490985 +Al 0.9894781521 0.9894781521 1.3853153114 +Al 0.9894781521 2.0105218391 1.3853153114 +Al 2.0017398013 -0.0000000000 1.3954490985 +Al 2.0105218391 0.9894781521 1.3853153114 +Al 2.0105218391 2.0105218391 1.3853153114 +Al 0.4975700025 0.4975700025 2.1512647852 +Al 0.4927829600 1.4999999957 2.1555237942 +Al 0.4975700025 2.5024299887 2.1512647852 +Al 1.4999999957 0.4927829600 2.1555237942 +Al 1.4999999957 1.4999999957 2.0042875479 +Al 1.4999999957 2.5072170312 2.1555237942 +Al 2.5024299887 0.4975700025 2.1512647852 +Al 2.5072170312 1.4999999957 2.1555237942 +Al 2.5024299887 2.5024299887 2.1512647852 +O 1.4999999992 1.4999999992 2.5942771364 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 7.75s CPU 10.13s WALL ( 1 calls) + electrons : 1811.04s CPU 2033.26s WALL ( 14 calls) + update_pot : 22.28s CPU 22.98s WALL ( 13 calls) + forces : 66.45s CPU 76.09s WALL ( 14 calls) + + Called by init_run: + wfcinit : 2.59s CPU 3.27s WALL ( 1 calls) + potinit : 2.03s CPU 2.51s WALL ( 1 calls) + hinit0 : 0.35s CPU 0.43s WALL ( 1 calls) + + Called by electrons: + c_bands : 649.18s CPU 672.21s WALL ( 181 calls) + sum_band : 397.14s CPU 490.72s WALL ( 181 calls) + v_of_rho : 67.08s CPU 74.25s WALL ( 193 calls) + newd : 285.74s CPU 373.98s WALL ( 193 calls) + PAW_pot : 249.98s CPU 250.84s WALL ( 206 calls) + mix_rho : 213.42s CPU 228.10s WALL ( 181 calls) + + Called by c_bands: + init_us_2 : 18.79s CPU 19.54s WALL ( 376 calls) + cegterg : 592.60s CPU 612.87s WALL ( 181 calls) + + Called by *egterg: + cdiaghg : 5.46s CPU 5.54s WALL ( 1079 calls) + h_psi : 415.42s CPU 431.15s WALL ( 1095 calls) + s_psi : 86.67s CPU 87.25s WALL ( 1095 calls) + g_psi : 1.30s CPU 1.33s WALL ( 913 calls) + + Called by h_psi: + h_psi:calbec : 80.98s CPU 82.08s WALL ( 1095 calls) + vloc_psi : 246.20s CPU 258.68s WALL ( 1095 calls) + add_vuspsi : 86.36s CPU 86.93s WALL ( 1095 calls) + + General routines + calbec : 112.52s CPU 114.13s WALL ( 1345 calls) + fft : 43.90s CPU 49.99s WALL ( 2650 calls) + ffts : 92.28s CPU 102.07s WALL ( 20669 calls) + fftw : 208.92s CPU 219.31s WALL ( 88106 calls) + interpolate : 4.91s CPU 5.38s WALL ( 193 calls) + + Parallel routines + + PWSCF : 32m26.59s CPU 36m28.71s WALL + + + This run was terminated on: 18:17:55 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_441110 b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_441110 new file mode 100644 index 0000000..da31786 --- /dev/null +++ b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_441110 @@ -0,0 +1,3173 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 13:15: 7 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 3 processors + + MPI processes distributed on 1 nodes + 25640 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 3 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 6665 3341 885 1092149 386353 53141 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4298894 ) + 20 Al tau( 20) = ( 0.0000000 1.0004974 1.4302354 ) + 21 Al tau( 21) = ( 0.0000000 1.9995025 1.4302354 ) + 22 Al tau( 22) = ( 1.0004974 0.0000000 1.4302354 ) + 23 Al tau( 23) = ( 0.9917900 0.9917900 1.4244906 ) + 24 Al tau( 24) = ( 0.9917900 2.0082100 1.4244906 ) + 25 Al tau( 25) = ( 1.9995025 0.0000000 1.4302354 ) + 26 Al tau( 26) = ( 2.0082100 0.9917900 1.4244906 ) + 27 Al tau( 27) = ( 2.0082100 2.0082100 1.4244906 ) + 28 Al tau( 28) = ( 0.5014778 0.5014778 2.1564208 ) + 29 Al tau( 29) = ( 0.4969170 1.5000000 2.1715206 ) + 30 Al tau( 30) = ( 0.5014778 2.4985221 2.1564208 ) + 31 Al tau( 31) = ( 1.5000000 0.4969170 2.1715206 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.0557244 ) + 33 Al tau( 33) = ( 1.5000000 2.5030830 2.1715206 ) + 34 Al tau( 34) = ( 2.4985221 0.5014778 2.1564208 ) + 35 Al tau( 35) = ( 2.5030830 1.5000000 2.1715206 ) + 36 Al tau( 36) = ( 2.4985221 2.4985221 2.1564208 ) + 37 O tau( 37) = ( 1.5000000 1.5000000 2.6436310 ) + + number of k points= 3 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0416667 0.0416667 0.0000000), wk = 0.5000000 + k( 2) = ( 0.0416667 0.1250000 0.0000000), wk = 1.0000000 + k( 3) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 2.74 GB + + Estimated total dynamical RAM > 7.70 GB + + Initial potential from superposition of free atoms + + starting charge 113.9176, renormalised to 114.0000 + + negative rho (up, down): 5.532E-04 0.000E+00 + Starting wfcs are 148 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 15.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 4.0 + + negative rho (up, down): 9.238E-08 0.000E+00 + + total cpu time spent up to now is 42.1 secs + + total energy = -1463.00499041 Ry + estimated scf accuracy < 2.44749758 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.15E-03, avg # of iterations = 3.3 + + total cpu time spent up to now is 65.7 secs + + total energy = -1463.00299279 Ry + estimated scf accuracy < 1.13047602 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.92E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 88.7 secs + + total energy = -1463.03467427 Ry + estimated scf accuracy < 0.38114957 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.34E-04, avg # of iterations = 3.0 + + total cpu time spent up to now is 111.9 secs + + total energy = -1463.05969796 Ry + estimated scf accuracy < 0.29709956 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.61E-04, avg # of iterations = 2.0 + + total cpu time spent up to now is 133.9 secs + + total energy = -1463.07763475 Ry + estimated scf accuracy < 0.06003423 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.27E-05, avg # of iterations = 11.0 + + total cpu time spent up to now is 162.9 secs + + total energy = -1463.07693520 Ry + estimated scf accuracy < 0.15832667 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.27E-05, avg # of iterations = 2.3 + + total cpu time spent up to now is 184.6 secs + + total energy = -1463.08693999 Ry + estimated scf accuracy < 0.03025065 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.65E-05, avg # of iterations = 2.0 + + total cpu time spent up to now is 208.2 secs + + total energy = -1463.08826205 Ry + estimated scf accuracy < 0.01250172 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.10E-05, avg # of iterations = 9.3 + + negative rho (up, down): 3.554E-02 0.000E+00 + + total cpu time spent up to now is 236.2 secs + + total energy = -1463.08768801 Ry + estimated scf accuracy < 0.00588284 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.16E-06, avg # of iterations = 7.0 + + negative rho (up, down): 1.178E-02 0.000E+00 + + total cpu time spent up to now is 265.2 secs + + total energy = -1463.08809242 Ry + estimated scf accuracy < 0.00392808 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.45E-06, avg # of iterations = 7.7 + + negative rho (up, down): 4.180E-03 0.000E+00 + + total cpu time spent up to now is 292.1 secs + + total energy = -1463.08843080 Ry + estimated scf accuracy < 0.00112067 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.83E-07, avg # of iterations = 6.7 + + negative rho (up, down): 3.111E-03 0.000E+00 + + total cpu time spent up to now is 321.2 secs + + total energy = -1463.08864617 Ry + estimated scf accuracy < 0.00146296 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.83E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.281E-03 0.000E+00 + + total cpu time spent up to now is 344.8 secs + + total energy = -1463.08868951 Ry + estimated scf accuracy < 0.00036074 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.16E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.229E-03 0.000E+00 + + total cpu time spent up to now is 373.1 secs + + total energy = -1463.08877395 Ry + estimated scf accuracy < 0.00009441 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.28E-08, avg # of iterations = 2.0 + + negative rho (up, down): 9.868E-04 0.000E+00 + + total cpu time spent up to now is 396.7 secs + + total energy = -1463.08876481 Ry + estimated scf accuracy < 0.00006357 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.58E-08, avg # of iterations = 3.0 + + negative rho (up, down): 6.360E-04 0.000E+00 + + total cpu time spent up to now is 421.0 secs + + total energy = -1463.08876743 Ry + estimated scf accuracy < 0.00000385 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.38E-09, avg # of iterations = 12.3 + + negative rho (up, down): 5.547E-04 0.000E+00 + + total cpu time spent up to now is 457.4 secs + + total energy = -1463.08876982 Ry + estimated scf accuracy < 0.00001607 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.38E-09, avg # of iterations = 1.7 + + negative rho (up, down): 5.555E-04 0.000E+00 + + total cpu time spent up to now is 481.2 secs + + total energy = -1463.08876857 Ry + estimated scf accuracy < 0.00000803 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.38E-09, avg # of iterations = 6.0 + + negative rho (up, down): 5.750E-04 0.000E+00 + + total cpu time spent up to now is 509.6 secs + + total energy = -1463.08876968 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-10, avg # of iterations = 8.3 + + negative rho (up, down): 5.717E-04 0.000E+00 + + total cpu time spent up to now is 543.9 secs + + total energy = -1463.08876971 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.472E-04 0.000E+00 + + total cpu time spent up to now is 565.2 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.7931 -10.6322 -9.2556 -9.1359 -9.1305 -8.1467 -8.1379 -7.7813 + -7.7738 -7.6501 -7.1155 -6.7970 -6.7962 -6.6810 -6.6596 -6.3132 + -5.7087 -5.7020 -5.6185 -5.3492 -5.3471 -4.7370 -4.6847 -4.4061 + -4.3225 -4.1856 -3.7804 -3.7544 -3.3458 -3.3065 -2.9764 -2.9555 + -2.5931 -2.5756 -2.4945 -2.4141 -2.4122 -2.2075 -2.1049 -2.0264 + -1.9884 -1.9691 -1.8812 -1.8443 -1.6571 -1.3364 -1.2776 -1.1226 + -1.0556 -0.9814 -0.7771 -0.6852 -0.6744 -0.5990 -0.5084 -0.4243 + -0.4069 -0.3749 -0.0575 0.0098 0.1964 0.3460 0.3756 0.4012 + 0.6746 0.7353 0.7883 0.8010 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.7931 -10.3814 -9.8809 -9.0084 -8.8849 -8.5140 -8.3896 -7.8956 + -7.5330 -7.4040 -7.0480 -6.9140 -6.8697 -6.5578 -6.3767 -6.0694 + -5.6062 -5.4597 -5.4304 -5.4193 -4.9469 -4.5127 -4.4714 -4.1925 + -4.1533 -4.0837 -4.0039 -3.9757 -3.6146 -3.5320 -3.5219 -3.2611 + -3.1141 -3.0760 -2.8414 -2.7421 -2.4761 -2.3457 -2.3078 -2.2098 + -2.0739 -1.9068 -1.8367 -1.7866 -1.6456 -1.6324 -1.4911 -1.4074 + -1.2598 -1.2381 -1.0492 -0.7985 -0.5948 -0.4942 -0.2342 -0.2159 + -0.0704 0.0270 0.0694 0.2228 0.2279 0.2737 0.4799 0.6264 + 0.7441 0.9396 1.2267 1.3714 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.7931 -10.1309 -9.6333 -9.6291 -9.1332 -8.7616 -8.2764 -8.2598 + -7.7769 -6.6778 -6.6627 -6.6333 -6.1976 -6.1961 -6.1714 -6.0860 + -5.6530 -5.3786 -5.3487 -5.1942 -5.1832 -4.8986 -4.8806 -4.7101 + -4.7076 -3.9235 -3.9049 -3.8467 -3.4810 -3.4548 -3.4110 -3.3988 + -3.3375 -3.2974 -3.2920 -2.9654 -2.8816 -2.8709 -2.4635 -2.2427 + -2.1968 -2.0613 -1.8190 -1.6939 -1.5997 -1.3989 -1.3978 -1.1954 + -1.1374 -1.0807 -0.9241 -0.8483 -0.4281 -0.3611 -0.2731 -0.1567 + 0.0145 0.1918 0.2612 0.3422 0.3690 0.4132 0.5304 0.7814 + 1.0219 1.0292 1.1498 1.2545 + + the Fermi energy is -0.0858 ev + +! total energy = -1463.08876973 Ry + total all-electron energy = -17633.075799 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.01620330 Ry + internal energy E=F+TS = -1463.07256642 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1642.05299800 Ry + hartree contribution = 849.63872969 Ry + xc contribution = -98.56365897 Ry + ewald contribution = 685.86547133 Ry + one-center paw contrib. = -1257.96011047 Ry + + convergence has been achieved in 21 iterations + + negative rho (up, down): 5.472E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00617181 + atom 2 type 1 force = 0.00000000 0.00054290 -0.00694646 + atom 3 type 1 force = 0.00000000 -0.00054290 -0.00694646 + atom 4 type 1 force = 0.00054290 0.00000000 -0.00694646 + atom 5 type 1 force = -0.00006552 -0.00006552 -0.00511114 + atom 6 type 1 force = -0.00006552 0.00006552 -0.00511114 + atom 7 type 1 force = -0.00054290 0.00000000 -0.00694646 + atom 8 type 1 force = 0.00006552 -0.00006552 -0.00511114 + atom 9 type 1 force = 0.00006552 0.00006552 -0.00511114 + atom 10 type 1 force = -0.00146656 -0.00146656 0.00256297 + atom 11 type 1 force = 0.00016282 0.00000000 0.00320595 + atom 12 type 1 force = -0.00146656 0.00146656 0.00256297 + atom 13 type 1 force = 0.00000000 0.00016282 0.00320595 + atom 14 type 1 force = 0.00000000 0.00000000 0.00463948 + atom 15 type 1 force = 0.00000000 -0.00016282 0.00320595 + atom 16 type 1 force = 0.00146656 -0.00146656 0.00256297 + atom 17 type 1 force = -0.00016282 0.00000000 0.00320595 + atom 18 type 1 force = 0.00146656 0.00146656 0.00256297 + atom 19 type 1 force = 0.00000000 0.00000000 0.00200589 + atom 20 type 1 force = 0.00000000 0.00028745 0.00173657 + atom 21 type 1 force = 0.00000000 -0.00028745 0.00173657 + atom 22 type 1 force = 0.00028745 0.00000000 0.00173657 + atom 23 type 1 force = -0.00007021 -0.00007021 0.00132628 + atom 24 type 1 force = -0.00007021 0.00007021 0.00132628 + atom 25 type 1 force = -0.00028745 0.00000000 0.00173657 + atom 26 type 1 force = 0.00007021 -0.00007021 0.00132628 + atom 27 type 1 force = 0.00007021 0.00007021 0.00132628 + atom 28 type 1 force = 0.00027981 0.00027981 0.00137578 + atom 29 type 1 force = -0.00020348 0.00000000 0.00156840 + atom 30 type 1 force = 0.00027981 -0.00027981 0.00137578 + atom 31 type 1 force = 0.00000000 -0.00020348 0.00156840 + atom 32 type 1 force = 0.00000000 0.00000000 0.00148316 + atom 33 type 1 force = 0.00000000 0.00020348 0.00156840 + atom 34 type 1 force = -0.00027981 0.00027981 0.00137578 + atom 35 type 1 force = 0.00020348 0.00000000 0.00156840 + atom 36 type 1 force = -0.00027981 -0.00027981 0.00137578 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00083010 + + Total force = 0.006677 Total SCF correction = 0.000089 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 2.0E-03 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1463.0887697259 Ry + + new trust radius = 0.0020058906 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999955 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999913 0.0000000000 0 0 0 +Al 0.9999999955 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999955 0.9999999955 0.0000000000 0 0 0 +Al 0.9999999955 1.9999999913 0.0000000000 0 0 0 +Al 1.9999999913 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999913 0.9999999955 0.0000000000 0 0 0 +Al 1.9999999913 1.9999999913 0.0000000000 0 0 0 +Al 0.4999999978 0.4999999978 0.7071067659 0 0 0 +Al 0.4999999978 1.4999999935 0.7071067659 0 0 0 +Al 0.4999999978 2.4999999890 0.7071067659 0 0 0 +Al 1.4999999935 0.4999999978 0.7071067659 0 0 0 +Al 1.4999999935 1.4999999935 0.7071067659 0 0 0 +Al 1.4999999935 2.4999999890 0.7071067659 0 0 0 +Al 2.4999999890 0.4999999978 0.7071067659 0 0 0 +Al 2.4999999890 1.4999999935 0.7071067659 0 0 0 +Al 2.4999999890 2.4999999890 0.7071067659 0 0 0 +Al 0.0000000000 0.0000000000 1.4302612556 +Al 0.0000000000 1.0005507295 1.4305573388 +Al 0.0000000000 1.9994492573 1.4305573388 +Al 1.0005507295 0.0000000000 1.4305573388 +Al 0.9917770118 0.9917770118 1.4247364843 +Al 0.9917770118 2.0082229750 1.4247364843 +Al 1.9994492573 0.0000000000 1.4305573388 +Al 2.0082229750 0.9917770118 1.4247364843 +Al 2.0082229750 2.0082229750 1.4247364843 +Al 0.5015297118 0.5015297118 2.1566758351 +Al 0.4968792704 1.4999999935 2.1718113520 +Al 0.5015297118 2.4984702750 2.1566758351 +Al 1.4999999935 0.4968792704 2.1718113520 +Al 1.4999999935 1.4999999935 2.0559993165 +Al 1.4999999935 2.5031207164 2.1718113520 +Al 2.4984702750 0.5015297118 2.1566758351 +Al 2.5031207164 1.4999999935 2.1718113520 +Al 2.4984702750 2.4984702750 2.1566758351 +O 1.4999999970 1.4999999970 2.6434770951 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.468E-04 0.000E+00 + + total cpu time spent up to now is 586.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.27E-09, avg # of iterations = 8.7 + + negative rho (up, down): 5.386E-04 0.000E+00 + + total cpu time spent up to now is 637.0 secs + + total energy = -1463.08881168 Ry + estimated scf accuracy < 0.00000504 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.42E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.319E-04 0.000E+00 + + total cpu time spent up to now is 660.3 secs + + total energy = -1463.08881189 Ry + estimated scf accuracy < 0.00000107 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.38E-10, avg # of iterations = 1.3 + + negative rho (up, down): 5.229E-04 0.000E+00 + + total cpu time spent up to now is 683.0 secs + + total energy = -1463.08881183 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.59E-10, avg # of iterations = 5.3 + + negative rho (up, down): 5.475E-04 0.000E+00 + + total cpu time spent up to now is 707.0 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.7974 -10.6311 -9.2559 -9.1346 -9.1295 -8.1455 -8.1368 -7.7817 + -7.7739 -7.6490 -7.1152 -6.7975 -6.7962 -6.6800 -6.6584 -6.3134 + -5.7086 -5.7009 -5.6181 -5.3494 -5.3474 -4.7369 -4.6843 -4.4064 + -4.3229 -4.1855 -3.7794 -3.7533 -3.3459 -3.3063 -2.9772 -2.9561 + -2.5939 -2.5762 -2.4949 -2.4132 -2.4112 -2.2076 -2.1058 -2.0270 + -1.9877 -1.9702 -1.8803 -1.8431 -1.6584 -1.3371 -1.2784 -1.1230 + -1.0545 -0.9816 -0.7774 -0.6855 -0.6748 -0.5980 -0.5088 -0.4246 + -0.4069 -0.3753 -0.0577 0.0096 0.1961 0.3459 0.3750 0.4018 + 0.6746 0.7351 0.7889 0.8020 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.7973 -10.3802 -9.8797 -9.0087 -8.8838 -8.5143 -8.3885 -7.8945 + -7.5332 -7.4029 -7.0482 -6.9129 -6.8693 -6.5581 -6.3764 -6.0697 + -5.6062 -5.4586 -5.4295 -5.4190 -4.9466 -4.5116 -4.4711 -4.1926 + -4.1537 -4.0841 -4.0031 -3.9755 -3.6151 -3.5310 -3.5218 -3.2612 + -3.1133 -3.0750 -2.8422 -2.7427 -2.4767 -2.3467 -2.3090 -2.2101 + -2.0742 -1.9072 -1.8371 -1.7871 -1.6447 -1.6329 -1.4917 -1.4082 + -1.2605 -1.2371 -1.0492 -0.7990 -0.5952 -0.4944 -0.2345 -0.2163 + -0.0703 0.0271 0.0700 0.2230 0.2287 0.2739 0.4797 0.6260 + 0.7435 0.9392 1.2265 1.3716 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.7973 -10.1298 -9.6321 -9.6281 -9.1321 -8.7618 -8.2768 -8.2598 + -7.7772 -6.6767 -6.6617 -6.6329 -6.1974 -6.1951 -6.1702 -6.0855 + -5.6528 -5.3784 -5.3489 -5.1934 -5.1823 -4.8986 -4.8806 -4.7093 + -4.7067 -3.9240 -3.9052 -3.8473 -3.4813 -3.4556 -3.4115 -3.3983 + -3.3372 -3.2973 -3.2920 -2.9660 -2.8817 -2.8709 -2.4625 -2.2433 + -2.1978 -2.0622 -1.8199 -1.6938 -1.6002 -1.3997 -1.3976 -1.1957 + -1.1375 -1.0797 -0.9249 -0.8487 -0.4289 -0.3614 -0.2733 -0.1562 + 0.0144 0.1914 0.2611 0.3432 0.3697 0.4145 0.5302 0.7813 + 1.0214 1.0291 1.1496 1.2537 + + the Fermi energy is -0.0858 ev + +! total energy = -1463.08881184 Ry + total all-electron energy = -17633.075841 Ry + estimated scf accuracy < 0.00000005 Ry + smearing contrib. (-TS) = -0.01615433 Ry + internal energy E=F+TS = -1463.07265751 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1641.86733688 Ry + hartree contribution = 849.55031220 Ry + xc contribution = -98.56306775 Ry + ewald contribution = 685.76741685 Ry + one-center paw contrib. = -1257.95998192 Ry + + convergence has been achieved in 4 iterations + + negative rho (up, down): 5.475E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00615684 + atom 2 type 1 force = 0.00000000 0.00054477 -0.00693196 + atom 3 type 1 force = 0.00000000 -0.00054477 -0.00693196 + atom 4 type 1 force = 0.00054477 0.00000000 -0.00693196 + atom 5 type 1 force = -0.00006605 -0.00006605 -0.00509538 + atom 6 type 1 force = -0.00006605 0.00006605 -0.00509538 + atom 7 type 1 force = -0.00054477 0.00000000 -0.00693196 + atom 8 type 1 force = 0.00006605 -0.00006605 -0.00509538 + atom 9 type 1 force = 0.00006605 0.00006605 -0.00509538 + atom 10 type 1 force = -0.00147056 -0.00147056 0.00265401 + atom 11 type 1 force = 0.00015909 0.00000000 0.00328144 + atom 12 type 1 force = -0.00147056 0.00147056 0.00265401 + atom 13 type 1 force = 0.00000000 0.00015909 0.00328144 + atom 14 type 1 force = 0.00000000 0.00000000 0.00471093 + atom 15 type 1 force = 0.00000000 -0.00015909 0.00328144 + atom 16 type 1 force = 0.00147056 -0.00147056 0.00265401 + atom 17 type 1 force = -0.00015909 0.00000000 0.00328144 + atom 18 type 1 force = 0.00147056 0.00147056 0.00265401 + atom 19 type 1 force = 0.00000000 0.00000000 0.00190228 + atom 20 type 1 force = 0.00000000 0.00025481 0.00163252 + atom 21 type 1 force = 0.00000000 -0.00025481 0.00163252 + atom 22 type 1 force = 0.00025481 0.00000000 0.00163252 + atom 23 type 1 force = -0.00006185 -0.00006185 0.00125726 + atom 24 type 1 force = -0.00006185 0.00006185 0.00125726 + atom 25 type 1 force = -0.00025481 0.00000000 0.00163252 + atom 26 type 1 force = 0.00006185 -0.00006185 0.00125726 + atom 27 type 1 force = 0.00006185 0.00006185 0.00125726 + atom 28 type 1 force = 0.00026466 0.00026466 0.00137599 + atom 29 type 1 force = -0.00018610 0.00000000 0.00155074 + atom 30 type 1 force = 0.00026466 -0.00026466 0.00137599 + atom 31 type 1 force = 0.00000000 -0.00018610 0.00155074 + atom 32 type 1 force = 0.00000000 0.00000000 0.00012323 + atom 33 type 1 force = 0.00000000 0.00018610 0.00155074 + atom 34 type 1 force = -0.00026466 0.00026466 0.00137599 + atom 35 type 1 force = 0.00018610 0.00000000 0.00155074 + atom 36 type 1 force = -0.00026466 -0.00026466 0.00137599 + atom 37 type 2 force = 0.00000000 0.00000000 0.00052194 + + Total force = 0.006251 Total SCF correction = 0.000261 + Energy error = 4.2E-05 Ry + Gradient error = 1.9E-03 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1463.0887697259 Ry + energy new = -1463.0888118401 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.893 + new trust radius = 0.0022064796 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999955 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999913 0.0000000000 0 0 0 +Al 0.9999999955 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999955 0.9999999955 0.0000000000 0 0 0 +Al 0.9999999955 1.9999999913 0.0000000000 0 0 0 +Al 1.9999999913 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999913 0.9999999955 0.0000000000 0 0 0 +Al 1.9999999913 1.9999999913 0.0000000000 0 0 0 +Al 0.4999999978 0.4999999978 0.7071067659 0 0 0 +Al 0.4999999978 1.4999999935 0.7071067659 0 0 0 +Al 0.4999999978 2.4999999890 0.7071067659 0 0 0 +Al 1.4999999935 0.4999999978 0.7071067659 0 0 0 +Al 1.4999999935 1.4999999935 0.7071067659 0 0 0 +Al 1.4999999935 2.4999999890 0.7071067659 0 0 0 +Al 2.4999999890 0.4999999978 0.7071067659 0 0 0 +Al 2.4999999890 1.4999999935 0.7071067659 0 0 0 +Al 2.4999999890 2.4999999890 0.7071067659 0 0 0 +Al 0.0000000000 0.0000000000 1.4306702862 +Al 0.0000000000 1.0006068822 1.4309094642 +Al 0.0000000000 1.9993931046 1.4309094642 +Al 1.0006068822 0.0000000000 1.4309094642 +Al 0.9917633498 0.9917633498 1.4250068615 +Al 0.9917633498 2.0082366370 1.4250068615 +Al 1.9993931046 0.0000000000 1.4309094642 +Al 2.0082366370 0.9917633498 1.4250068615 +Al 2.0082366370 2.0082366370 1.4250068615 +Al 0.5015866725 0.5015866725 2.1569662430 +Al 0.4968387289 1.4999999935 2.1721399416 +Al 0.5015866725 2.4984133143 2.1569662430 +Al 1.4999999935 0.4968387289 2.1721399416 +Al 1.4999999935 1.4999999935 2.0561240997 +Al 1.4999999935 2.5031612579 2.1721399416 +Al 2.4984133143 0.5015866725 2.1569662430 +Al 2.5031612579 1.4999999935 2.1721399416 +Al 2.4984133143 2.4984133143 2.1569662430 +O 1.4999999970 1.4999999970 2.6434890573 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.468E-04 0.000E+00 + + total cpu time spent up to now is 728.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.69E-09, avg # of iterations = 8.7 + + negative rho (up, down): 5.473E-04 0.000E+00 + + total cpu time spent up to now is 780.9 secs + + total energy = -1463.08885593 Ry + estimated scf accuracy < 0.00001729 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.524E-04 0.000E+00 + + total cpu time spent up to now is 803.7 secs + + total energy = -1463.08885481 Ry + estimated scf accuracy < 0.00000787 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.91E-09, avg # of iterations = 3.0 + + negative rho (up, down): 5.533E-04 0.000E+00 + + total cpu time spent up to now is 828.8 secs + + total energy = -1463.08885563 Ry + estimated scf accuracy < 0.00000060 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.30E-10, avg # of iterations = 6.3 + + negative rho (up, down): 5.526E-04 0.000E+00 + + total cpu time spent up to now is 856.2 secs + + total energy = -1463.08885568 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.53E-10, avg # of iterations = 3.0 + + negative rho (up, down): 5.516E-04 0.000E+00 + + total cpu time spent up to now is 880.4 secs + + total energy = -1463.08885571 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.30E-12, avg # of iterations = 12.0 + + negative rho (up, down): 5.517E-04 0.000E+00 + + total cpu time spent up to now is 919.4 secs + + total energy = -1463.08885572 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.30E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.520E-04 0.000E+00 + + total cpu time spent up to now is 941.9 secs + + total energy = -1463.08885571 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.30E-12, avg # of iterations = 3.3 + + negative rho (up, down): 5.511E-04 0.000E+00 + + total cpu time spent up to now is 968.2 secs + + total energy = -1463.08885572 Ry + estimated scf accuracy < 1.9E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-12, avg # of iterations = 9.3 + + negative rho (up, down): 5.498E-04 0.000E+00 + + total cpu time spent up to now is 1001.3 secs + + total energy = -1463.08885572 Ry + estimated scf accuracy < 3.1E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.67E-12, avg # of iterations = 2.3 + + negative rho (up, down): 5.475E-04 0.000E+00 + + total cpu time spent up to now is 1021.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.7982 -10.6292 -9.2555 -9.1326 -9.1277 -8.1434 -8.1350 -7.7816 + -7.7734 -7.6471 -7.1143 -6.7973 -6.7957 -6.6781 -6.6563 -6.3131 + -5.7078 -5.6989 -5.6169 -5.3490 -5.3472 -4.7361 -4.6832 -4.4061 + -4.3226 -4.1847 -3.7776 -3.7513 -3.3450 -3.3054 -2.9774 -2.9558 + -2.5936 -2.5759 -2.4946 -2.4115 -2.4093 -2.2070 -2.1057 -2.0268 + -1.9862 -1.9702 -1.8786 -1.8412 -1.6581 -1.3369 -1.2782 -1.1228 + -1.0525 -0.9812 -0.7772 -0.6853 -0.6746 -0.5961 -0.5087 -0.4243 + -0.4063 -0.3750 -0.0571 0.0102 0.1963 0.3463 0.3752 0.4032 + 0.6753 0.7354 0.7902 0.8038 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.7982 -10.3783 -9.8778 -9.0083 -8.8818 -8.5139 -8.3866 -7.8925 + -7.5329 -7.4010 -7.0479 -6.9111 -6.8682 -6.5578 -6.3754 -6.0693 + -5.6057 -5.4567 -5.4279 -5.4179 -4.9457 -4.5096 -4.4701 -4.1920 + -4.1534 -4.0839 -4.0015 -3.9746 -3.6149 -3.5292 -3.5209 -3.2606 + -3.1117 -3.0731 -2.8420 -2.7426 -2.4764 -2.3465 -2.3089 -2.2098 + -2.0737 -1.9068 -1.8368 -1.7870 -1.6430 -1.6325 -1.4914 -1.4079 + -1.2603 -1.2352 -1.0485 -0.7986 -0.5949 -0.4939 -0.2341 -0.2161 + -0.0696 0.0278 0.0715 0.2237 0.2303 0.2748 0.4800 0.6261 + 0.7436 0.9395 1.2268 1.3724 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.7982 -10.1278 -9.6300 -9.6263 -9.1302 -8.7615 -8.2766 -8.2593 + -7.7768 -6.6747 -6.6599 -6.6318 -6.1966 -6.1933 -6.1682 -6.0843 + -5.6518 -5.3776 -5.3485 -5.1919 -5.1805 -4.8980 -4.8800 -4.7076 + -4.7051 -3.9239 -3.9048 -3.8472 -3.4808 -3.4558 -3.4113 -3.3970 + -3.3361 -3.2965 -3.2914 -2.9658 -2.8808 -2.8700 -2.4606 -2.2429 + -2.1977 -2.0616 -1.8196 -1.6928 -1.5996 -1.3996 -1.3968 -1.1955 + -1.1369 -1.0779 -0.9249 -0.8484 -0.4290 -0.3609 -0.2729 -0.1548 + 0.0150 0.1916 0.2617 0.3451 0.3710 0.4166 0.5308 0.7819 + 1.0215 1.0297 1.1499 1.2535 + + the Fermi energy is -0.0852 ev + +! total energy = -1463.08885572 Ry + total all-electron energy = -17633.075885 Ry + estimated scf accuracy < 1.9E-11 Ry + smearing contrib. (-TS) = -0.01607283 Ry + internal energy E=F+TS = -1463.07278289 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1641.61855081 Ry + hartree contribution = 849.42554919 Ry + xc contribution = -98.56130090 Ry + ewald contribution = 685.64125624 Ry + one-center paw contrib. = -1257.95973661 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.475E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00615227 + atom 2 type 1 force = 0.00000000 0.00054617 -0.00692852 + atom 3 type 1 force = 0.00000000 -0.00054617 -0.00692852 + atom 4 type 1 force = 0.00054617 0.00000000 -0.00692852 + atom 5 type 1 force = -0.00006656 -0.00006656 -0.00509249 + atom 6 type 1 force = -0.00006656 0.00006656 -0.00509249 + atom 7 type 1 force = -0.00054617 0.00000000 -0.00692852 + atom 8 type 1 force = 0.00006656 -0.00006656 -0.00509249 + atom 9 type 1 force = 0.00006656 0.00006656 -0.00509249 + atom 10 type 1 force = -0.00147608 -0.00147608 0.00275108 + atom 11 type 1 force = 0.00015587 0.00000000 0.00336052 + atom 12 type 1 force = -0.00147608 0.00147608 0.00275108 + atom 13 type 1 force = 0.00000000 0.00015587 0.00336052 + atom 14 type 1 force = 0.00000000 0.00000000 0.00478185 + atom 15 type 1 force = 0.00000000 -0.00015587 0.00336052 + atom 16 type 1 force = 0.00147608 -0.00147608 0.00275108 + atom 17 type 1 force = -0.00015587 0.00000000 0.00336052 + atom 18 type 1 force = 0.00147608 0.00147608 0.00275108 + atom 19 type 1 force = 0.00000000 0.00000000 0.00179723 + atom 20 type 1 force = 0.00000000 0.00021881 0.00152384 + atom 21 type 1 force = 0.00000000 -0.00021881 0.00152384 + atom 22 type 1 force = 0.00021881 0.00000000 0.00152384 + atom 23 type 1 force = -0.00006835 -0.00006835 0.00116592 + atom 24 type 1 force = -0.00006835 0.00006835 0.00116592 + atom 25 type 1 force = -0.00021881 0.00000000 0.00152384 + atom 26 type 1 force = 0.00006835 -0.00006835 0.00116592 + atom 27 type 1 force = 0.00006835 0.00006835 0.00116592 + atom 28 type 1 force = 0.00024470 0.00024470 0.00137591 + atom 29 type 1 force = -0.00015064 0.00000000 0.00154414 + atom 30 type 1 force = 0.00024470 -0.00024470 0.00137591 + atom 31 type 1 force = 0.00000000 -0.00015064 0.00154414 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00023184 + atom 33 type 1 force = 0.00000000 0.00015064 0.00154414 + atom 34 type 1 force = -0.00024470 0.00024470 0.00137591 + atom 35 type 1 force = 0.00015064 0.00000000 0.00154414 + atom 36 type 1 force = -0.00024470 -0.00024470 0.00137591 + atom 37 type 2 force = 0.00000000 0.00000000 0.00100347 + + Total force = 0.006077 Total SCF correction = 0.000006 + Energy error = 4.4E-05 Ry + Gradient error = 1.8E-03 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1463.0888118401 Ry + energy new = -1463.0888557208 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0033097194 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999955 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999913 0.0000000000 0 0 0 +Al 0.9999999955 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999955 0.9999999955 0.0000000000 0 0 0 +Al 0.9999999955 1.9999999913 0.0000000000 0 0 0 +Al 1.9999999913 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999913 0.9999999955 0.0000000000 0 0 0 +Al 1.9999999913 1.9999999913 0.0000000000 0 0 0 +Al 0.4999999978 0.4999999978 0.7071067659 0 0 0 +Al 0.4999999978 1.4999999935 0.7071067659 0 0 0 +Al 0.4999999978 2.4999999890 0.7071067659 0 0 0 +Al 1.4999999935 0.4999999978 0.7071067659 0 0 0 +Al 1.4999999935 1.4999999935 0.7071067659 0 0 0 +Al 1.4999999935 2.4999999890 0.7071067659 0 0 0 +Al 2.4999999890 0.4999999978 0.7071067659 0 0 0 +Al 2.4999999890 1.4999999935 0.7071067659 0 0 0 +Al 2.4999999890 2.4999999890 0.7071067659 0 0 0 +Al 0.0000000000 0.0000000000 1.4312838321 +Al 0.0000000000 1.0006842190 1.4314318020 +Al 0.0000000000 1.9993157678 1.4314318020 +Al 1.0006842190 0.0000000000 1.4314318020 +Al 0.9917391967 0.9917391967 1.4254048041 +Al 0.9917391967 2.0082607901 1.4254048041 +Al 1.9993157678 0.0000000000 1.4314318020 +Al 2.0082607901 0.9917391967 1.4254048041 +Al 2.0082607901 2.0082607901 1.4254048041 +Al 0.5016702788 0.5016702788 2.1574252937 +Al 0.4967864071 1.4999999935 2.1726576911 +Al 0.5016702788 2.4983297080 2.1574252937 +Al 1.4999999935 0.4967864071 2.1726576911 +Al 1.4999999935 1.4999999935 2.0562445126 +Al 1.4999999935 2.5032135797 2.1726576911 +Al 2.4983297080 0.5016702788 2.1574252937 +Al 2.5032135797 1.4999999935 2.1726576911 +Al 2.4983297080 2.4983297080 2.1574252937 +O 1.4999999970 1.4999999970 2.6436291970 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.463E-04 0.000E+00 + + total cpu time spent up to now is 1043.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.03E-09, avg # of iterations = 10.3 + + negative rho (up, down): 5.446E-04 0.000E+00 + + total cpu time spent up to now is 1100.3 secs + + total energy = -1463.08892015 Ry + estimated scf accuracy < 0.00000679 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.96E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.444E-04 0.000E+00 + + total cpu time spent up to now is 1122.7 secs + + total energy = -1463.08891951 Ry + estimated scf accuracy < 0.00000282 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.48E-09, avg # of iterations = 4.3 + + negative rho (up, down): 5.451E-04 0.000E+00 + + total cpu time spent up to now is 1149.4 secs + + total energy = -1463.08891998 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-10, avg # of iterations = 5.7 + + negative rho (up, down): 5.451E-04 0.000E+00 + + total cpu time spent up to now is 1177.4 secs + + total energy = -1463.08892000 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.28E-11, avg # of iterations = 4.3 + + negative rho (up, down): 5.455E-04 0.000E+00 + + total cpu time spent up to now is 1202.4 secs + + total energy = -1463.08892001 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.28E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.428E-04 0.000E+00 + + total cpu time spent up to now is 1225.2 secs + + total energy = -1463.08892000 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.28E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.437E-04 0.000E+00 + + total cpu time spent up to now is 1251.4 secs + + total energy = -1463.08892001 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.450E-04 0.000E+00 + + total cpu time spent up to now is 1275.9 secs + + total energy = -1463.08892001 Ry + estimated scf accuracy < 2.0E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.80E-12, avg # of iterations = 9.3 + + negative rho (up, down): 5.474E-04 0.000E+00 + + total cpu time spent up to now is 1303.9 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.7982 -10.6268 -9.2555 -9.1301 -9.1255 -8.1410 -8.1328 -7.7817 + -7.7732 -7.6448 -7.1133 -6.7974 -6.7955 -6.6759 -6.6539 -6.3130 + -5.7071 -5.6966 -5.6158 -5.3488 -5.3473 -4.7354 -4.6820 -4.4062 + -4.3227 -4.1840 -3.7754 -3.7488 -3.3440 -3.3046 -2.9780 -2.9560 + -2.5933 -2.5757 -2.4946 -2.4095 -2.4071 -2.2067 -2.1058 -2.0269 + -1.9845 -1.9704 -1.8766 -1.8387 -1.6578 -1.3372 -1.2783 -1.1229 + -1.0502 -0.9810 -0.7775 -0.6853 -0.6748 -0.5939 -0.5090 -0.4243 + -0.4059 -0.3751 -0.0568 0.0105 0.1960 0.3463 0.3749 0.4047 + 0.6757 0.7355 0.7916 0.8060 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.7982 -10.3760 -9.8755 -9.0083 -8.8795 -8.5139 -8.3842 -7.8902 + -7.5328 -7.3987 -7.0479 -6.9088 -6.8672 -6.5578 -6.3745 -6.0693 + -5.6053 -5.4543 -5.4261 -5.4168 -4.9448 -4.5074 -4.4692 -4.1917 + -4.1535 -4.0841 -3.9997 -3.9738 -3.6151 -3.5272 -3.5200 -3.2601 + -3.1098 -3.0709 -2.8421 -2.7428 -2.4763 -2.3463 -2.3090 -2.2096 + -2.0733 -1.9066 -1.8368 -1.7874 -1.6411 -1.6324 -1.4912 -1.4078 + -1.2607 -1.2331 -1.0479 -0.7984 -0.5950 -0.4936 -0.2339 -0.2163 + -0.0692 0.0283 0.0731 0.2242 0.2323 0.2755 0.4800 0.6258 + 0.7431 0.9393 1.2269 1.3735 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.7981 -10.1255 -9.6276 -9.6241 -9.1278 -8.7614 -8.2767 -8.2591 + -7.7768 -6.6725 -6.6577 -6.6307 -6.1959 -6.1911 -6.1658 -6.0831 + -5.6509 -5.3770 -5.3482 -5.1901 -5.1784 -4.8976 -4.8796 -4.7057 + -4.7032 -3.9242 -3.9047 -3.8477 -3.4806 -3.4566 -3.4115 -3.3956 + -3.3350 -3.2959 -3.2910 -2.9661 -2.8797 -2.8693 -2.4583 -2.2426 + -2.1976 -2.0610 -1.8193 -1.6920 -1.5990 -1.3999 -1.3961 -1.1958 + -1.1365 -1.0757 -0.9254 -0.8485 -0.4297 -0.3606 -0.2728 -0.1534 + 0.0153 0.1914 0.2619 0.3473 0.3726 0.4191 0.5310 0.7821 + 1.0211 1.0300 1.1499 1.2527 + + the Fermi energy is -0.0848 ev + +! total energy = -1463.08892001 Ry + total all-electron energy = -17633.075949 Ry + estimated scf accuracy < 1.2E-10 Ry + smearing contrib. (-TS) = -0.01594445 Ry + internal energy E=F+TS = -1463.07297556 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1641.21376843 Ry + hartree contribution = 849.22457307 Ry + xc contribution = -98.55841944 Ry + ewald contribution = 685.43394705 Ry + one-center paw contrib. = -1257.95930781 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.474E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00613926 + atom 2 type 1 force = 0.00000000 0.00054817 -0.00691661 + atom 3 type 1 force = 0.00000000 -0.00054817 -0.00691661 + atom 4 type 1 force = 0.00054817 0.00000000 -0.00691661 + atom 5 type 1 force = -0.00006674 -0.00006674 -0.00508112 + atom 6 type 1 force = -0.00006674 0.00006674 -0.00508112 + atom 7 type 1 force = -0.00054817 0.00000000 -0.00691661 + atom 8 type 1 force = 0.00006674 -0.00006674 -0.00508112 + atom 9 type 1 force = 0.00006674 0.00006674 -0.00508112 + atom 10 type 1 force = -0.00148451 -0.00148451 0.00289151 + atom 11 type 1 force = 0.00015143 0.00000000 0.00347751 + atom 12 type 1 force = -0.00148451 0.00148451 0.00289151 + atom 13 type 1 force = 0.00000000 0.00015143 0.00347751 + atom 14 type 1 force = 0.00000000 0.00000000 0.00488366 + atom 15 type 1 force = 0.00000000 -0.00015143 0.00347751 + atom 16 type 1 force = 0.00148451 -0.00148451 0.00289151 + atom 17 type 1 force = -0.00015143 0.00000000 0.00347751 + atom 18 type 1 force = 0.00148451 0.00148451 0.00289151 + atom 19 type 1 force = 0.00000000 0.00000000 0.00164491 + atom 20 type 1 force = 0.00000000 0.00017099 0.00137391 + atom 21 type 1 force = 0.00000000 -0.00017099 0.00137391 + atom 22 type 1 force = 0.00017099 0.00000000 0.00137391 + atom 23 type 1 force = -0.00008204 -0.00008204 0.00103634 + atom 24 type 1 force = -0.00008204 0.00008204 0.00103634 + atom 25 type 1 force = -0.00017099 0.00000000 0.00137391 + atom 26 type 1 force = 0.00008204 -0.00008204 0.00103634 + atom 27 type 1 force = 0.00008204 0.00008204 0.00103634 + atom 28 type 1 force = 0.00021749 0.00021749 0.00137031 + atom 29 type 1 force = -0.00009235 0.00000000 0.00153408 + atom 30 type 1 force = 0.00021749 -0.00021749 0.00137031 + atom 31 type 1 force = 0.00000000 -0.00009235 0.00153408 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00011608 + atom 33 type 1 force = 0.00000000 0.00009235 0.00153408 + atom 34 type 1 force = -0.00021749 0.00021749 0.00137031 + atom 35 type 1 force = 0.00009235 0.00000000 0.00153408 + atom 36 type 1 force = -0.00021749 -0.00021749 0.00137031 + atom 37 type 2 force = 0.00000000 0.00000000 0.00098304 + + Total force = 0.005748 Total SCF correction = 0.000007 + Energy error = 6.4E-05 Ry + Gradient error = 1.6E-03 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1463.0888557208 Ry + energy new = -1463.0889200108 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0049645792 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999955 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999913 0.0000000000 0 0 0 +Al 0.9999999955 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999955 0.9999999955 0.0000000000 0 0 0 +Al 0.9999999955 1.9999999913 0.0000000000 0 0 0 +Al 1.9999999913 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999913 0.9999999955 0.0000000000 0 0 0 +Al 1.9999999913 1.9999999913 0.0000000000 0 0 0 +Al 0.4999999978 0.4999999978 0.7071067659 0 0 0 +Al 0.4999999978 1.4999999935 0.7071067659 0 0 0 +Al 0.4999999978 2.4999999890 0.7071067659 0 0 0 +Al 1.4999999935 0.4999999978 0.7071067659 0 0 0 +Al 1.4999999935 1.4999999935 0.7071067659 0 0 0 +Al 1.4999999935 2.4999999890 0.7071067659 0 0 0 +Al 2.4999999890 0.4999999978 0.7071067659 0 0 0 +Al 2.4999999890 1.4999999935 0.7071067659 0 0 0 +Al 2.4999999890 2.4999999890 0.7071067659 0 0 0 +Al 0.0000000000 0.0000000000 1.4322041509 +Al 0.0000000000 1.0007935849 1.4322106696 +Al 0.0000000000 1.9992064019 1.4322106696 +Al 1.0007935849 0.0000000000 1.4322106696 +Al 0.9916984458 0.9916984458 1.4259947329 +Al 0.9916984458 2.0083015410 1.4259947329 +Al 1.9992064019 0.0000000000 1.4322106696 +Al 2.0083015410 0.9916984458 1.4259947329 +Al 2.0083015410 2.0083015410 1.4259947329 +Al 0.5017942381 0.5017942381 2.1581392454 +Al 0.4967184587 1.4999999935 2.1734620070 +Al 0.5017942381 2.4982057487 2.1581392454 +Al 1.4999999935 0.4967184587 2.1734620070 +Al 1.4999999935 1.4999999935 2.0564563555 +Al 1.4999999935 2.5032815281 2.1734620070 +Al 2.4982057487 0.5017942381 2.1581392454 +Al 2.5032815281 1.4999999935 2.1734620070 +Al 2.4982057487 2.4982057487 2.1581392454 +O 1.4999999970 1.4999999970 2.6438434621 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.456E-04 0.000E+00 + + total cpu time spent up to now is 1325.1 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.94E-09, avg # of iterations = 10.7 + + negative rho (up, down): 5.395E-04 0.000E+00 + + total cpu time spent up to now is 1384.9 secs + + total energy = -1463.08901133 Ry + estimated scf accuracy < 0.00001582 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.39E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.356E-04 0.000E+00 + + total cpu time spent up to now is 1407.3 secs + + total energy = -1463.08900992 Ry + estimated scf accuracy < 0.00000663 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.82E-09, avg # of iterations = 4.0 + + negative rho (up, down): 5.398E-04 0.000E+00 + + total cpu time spent up to now is 1433.8 secs + + total energy = -1463.08901095 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.35E-10, avg # of iterations = 7.3 + + negative rho (up, down): 5.398E-04 0.000E+00 + + total cpu time spent up to now is 1464.4 secs + + total energy = -1463.08901104 Ry + estimated scf accuracy < 0.00000019 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.71E-10, avg # of iterations = 1.7 + + negative rho (up, down): 5.403E-04 0.000E+00 + + total cpu time spent up to now is 1487.5 secs + + total energy = -1463.08901102 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.71E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.410E-04 0.000E+00 + + total cpu time spent up to now is 1510.3 secs + + total energy = -1463.08901102 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 4.0 + + negative rho (up, down): 5.414E-04 0.000E+00 + + total cpu time spent up to now is 1536.7 secs + + total energy = -1463.08901103 Ry + estimated scf accuracy < 6.9E-09 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.02E-12, avg # of iterations = 10.7 + + negative rho (up, down): 5.416E-04 0.000E+00 + + total cpu time spent up to now is 1568.2 secs + + total energy = -1463.08901103 Ry + estimated scf accuracy < 5.3E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.61E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.429E-04 0.000E+00 + + total cpu time spent up to now is 1590.7 secs + + total energy = -1463.08901102 Ry + estimated scf accuracy < 4.5E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.95E-12, avg # of iterations = 4.7 + + negative rho (up, down): 5.441E-04 0.000E+00 + + total cpu time spent up to now is 1617.6 secs + + total energy = -1463.08901102 Ry + estimated scf accuracy < 1.8E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-12, avg # of iterations = 5.3 + + negative rho (up, down): 5.444E-04 0.000E+00 + + total cpu time spent up to now is 1644.2 secs + + total energy = -1463.08901102 Ry + estimated scf accuracy < 3.8E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.58E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.472E-04 0.000E+00 + + total cpu time spent up to now is 1664.2 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.7984 -10.6232 -9.2552 -9.1264 -9.1220 -8.1372 -8.1294 -7.7817 + -7.7727 -7.6412 -7.1119 -6.7974 -6.7950 -6.6725 -6.6501 -6.3128 + -5.7060 -5.6930 -5.6140 -5.3484 -5.3473 -4.7343 -4.6803 -4.4061 + -4.3228 -4.1830 -3.7721 -3.7450 -3.3425 -3.3034 -2.9790 -2.9562 + -2.5929 -2.5752 -2.4943 -2.4063 -2.4036 -2.2061 -2.1060 -2.0271 + -1.9818 -1.9707 -1.8734 -1.8350 -1.6573 -1.3374 -1.2784 -1.1229 + -1.0465 -0.9805 -0.7777 -0.6853 -0.6750 -0.5905 -0.5094 -0.4242 + -0.4051 -0.3751 -0.0562 0.0110 0.1958 0.3464 0.3745 0.4072 + 0.6763 0.7356 0.7939 0.8094 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.7984 -10.3724 -9.8719 -9.0080 -8.8759 -8.5136 -8.3806 -7.8866 + -7.5326 -7.3951 -7.0478 -6.9054 -6.8655 -6.5576 -6.3731 -6.0690 + -5.6046 -5.4507 -5.4232 -5.4152 -4.9434 -4.5038 -4.4677 -4.1911 + -4.1534 -4.0844 -3.9968 -3.9725 -3.6155 -3.5242 -3.5184 -3.2592 + -3.1068 -3.0674 -2.8420 -2.7430 -2.4761 -2.3459 -2.3091 -2.2093 + -2.0727 -1.9061 -1.8367 -1.7880 -1.6384 -1.6318 -1.4910 -1.4076 + -1.2611 -1.2296 -1.0470 -0.7982 -0.5950 -0.4931 -0.2336 -0.2164 + -0.0684 0.0292 0.0758 0.2248 0.2356 0.2767 0.4800 0.6253 + 0.7424 0.9392 1.2270 1.3754 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.7984 -10.1219 -9.6238 -9.6206 -9.1242 -8.7612 -8.2768 -8.2586 + -7.7766 -6.6689 -6.6542 -6.6290 -6.1948 -6.1877 -6.1621 -6.0812 + -5.6495 -5.3760 -5.3477 -5.1873 -5.1751 -4.8968 -4.8787 -4.7027 + -4.7001 -3.9244 -3.9043 -3.8484 -3.4801 -3.4577 -3.4115 -3.3934 + -3.3332 -3.2948 -3.2903 -2.9665 -2.8782 -2.8681 -2.4548 -2.2421 + -2.1974 -2.0601 -1.8190 -1.6907 -1.5980 -1.4003 -1.3949 -1.1961 + -1.1358 -1.0724 -0.9259 -0.8487 -0.4308 -0.3602 -0.2727 -0.1511 + 0.0158 0.1911 0.2625 0.3508 0.3750 0.4230 0.5315 0.7826 + 1.0206 1.0305 1.1500 1.2516 + + the Fermi energy is -0.0841 ev + +! total energy = -1463.08901101 Ry + total all-electron energy = -17633.076040 Ry + estimated scf accuracy < 9.5E-10 Ry + smearing contrib. (-TS) = -0.01575343 Ry + internal energy E=F+TS = -1463.07325758 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1640.59105953 Ry + hartree contribution = 848.91574842 Ry + xc contribution = -98.55398430 Ry + ewald contribution = 685.11468967 Ry + one-center paw contrib. = -1257.95865184 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 5.472E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00611865 + atom 2 type 1 force = 0.00000000 0.00055066 -0.00689754 + atom 3 type 1 force = 0.00000000 -0.00055066 -0.00689754 + atom 4 type 1 force = 0.00055066 0.00000000 -0.00689754 + atom 5 type 1 force = -0.00006717 -0.00006717 -0.00506308 + atom 6 type 1 force = -0.00006717 0.00006717 -0.00506308 + atom 7 type 1 force = -0.00055066 0.00000000 -0.00689754 + atom 8 type 1 force = 0.00006717 -0.00006717 -0.00506308 + atom 9 type 1 force = 0.00006717 0.00006717 -0.00506308 + atom 10 type 1 force = -0.00149766 -0.00149766 0.00310178 + atom 11 type 1 force = 0.00014428 0.00000000 0.00365439 + atom 12 type 1 force = -0.00149766 0.00149766 0.00310178 + atom 13 type 1 force = 0.00000000 0.00014428 0.00365439 + atom 14 type 1 force = 0.00000000 0.00000000 0.00503873 + atom 15 type 1 force = 0.00000000 -0.00014428 0.00365439 + atom 16 type 1 force = 0.00149766 -0.00149766 0.00310178 + atom 17 type 1 force = -0.00014428 0.00000000 0.00365439 + atom 18 type 1 force = 0.00149766 0.00149766 0.00310178 + atom 19 type 1 force = 0.00000000 0.00000000 0.00142102 + atom 20 type 1 force = 0.00000000 0.00010374 0.00115754 + atom 21 type 1 force = 0.00000000 -0.00010374 0.00115754 + atom 22 type 1 force = 0.00010374 0.00000000 0.00115754 + atom 23 type 1 force = -0.00009779 -0.00009779 0.00085175 + atom 24 type 1 force = -0.00009779 0.00009779 0.00085175 + atom 25 type 1 force = -0.00010374 0.00000000 0.00115754 + atom 26 type 1 force = 0.00009779 -0.00009779 0.00085175 + atom 27 type 1 force = 0.00009779 0.00009779 0.00085175 + atom 28 type 1 force = 0.00017782 0.00017782 0.00135357 + atom 29 type 1 force = -0.00001126 0.00000000 0.00150901 + atom 30 type 1 force = 0.00017782 -0.00017782 0.00135357 + atom 31 type 1 force = 0.00000000 -0.00001126 0.00150901 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00005487 + atom 33 type 1 force = 0.00000000 0.00001126 0.00150901 + atom 34 type 1 force = -0.00017782 0.00017782 0.00135357 + atom 35 type 1 force = 0.00001126 0.00000000 0.00150901 + atom 36 type 1 force = -0.00017782 -0.00017782 0.00135357 + atom 37 type 2 force = 0.00000000 0.00000000 0.00104416 + + Total force = 0.005309 Total SCF correction = 0.000045 + Energy error = 9.1E-05 Ry + Gradient error = 1.5E-03 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1463.0889200108 Ry + energy new = -1463.0890110135 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0074468687 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999955 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999913 0.0000000000 0 0 0 +Al 0.9999999955 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999955 0.9999999955 0.0000000000 0 0 0 +Al 0.9999999955 1.9999999913 0.0000000000 0 0 0 +Al 1.9999999913 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999913 0.9999999955 0.0000000000 0 0 0 +Al 1.9999999913 1.9999999913 0.0000000000 0 0 0 +Al 0.4999999978 0.4999999978 0.7071067659 0 0 0 +Al 0.4999999978 1.4999999935 0.7071067659 0 0 0 +Al 0.4999999978 2.4999999890 0.7071067659 0 0 0 +Al 1.4999999935 0.4999999978 0.7071067659 0 0 0 +Al 1.4999999935 1.4999999935 0.7071067659 0 0 0 +Al 1.4999999935 2.4999999890 0.7071067659 0 0 0 +Al 2.4999999890 0.4999999978 0.7071067659 0 0 0 +Al 2.4999999890 1.4999999935 0.7071067659 0 0 0 +Al 2.4999999890 2.4999999890 0.7071067659 0 0 0 +Al 0.0000000000 0.0000000000 1.4335846292 +Al 0.0000000000 1.0009226019 1.4333564510 +Al 0.0000000000 1.9990773849 1.4333564510 +Al 1.0009226019 0.0000000000 1.4333564510 +Al 0.9916154626 0.9916154626 1.4268450502 +Al 0.9916154626 2.0083845242 1.4268450502 +Al 1.9990773849 0.0000000000 1.4333564510 +Al 2.0083845242 0.9916154626 1.4268450502 +Al 2.0083845242 2.0083845242 1.4268450502 +Al 0.5019720707 0.5019720707 2.1593470002 +Al 0.4966727682 1.4999999935 2.1748171092 +Al 0.5019720707 2.4980279161 2.1593470002 +Al 1.4999999935 0.4966727682 2.1748171092 +Al 1.4999999935 1.4999999935 2.0568709832 +Al 1.4999999935 2.5033272186 2.1748171092 +Al 2.4980279161 0.5019720707 2.1593470002 +Al 2.5033272186 1.4999999935 2.1748171092 +Al 2.4980279161 2.4980279161 2.1593470002 +O 1.4999999970 1.4999999970 2.6442551725 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.442E-04 0.000E+00 + + total cpu time spent up to now is 1685.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.01E-08, avg # of iterations = 10.3 + + negative rho (up, down): 5.403E-04 0.000E+00 + + total cpu time spent up to now is 1745.5 secs + + total energy = -1463.08914146 Ry + estimated scf accuracy < 0.00003783 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.32E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.415E-04 0.000E+00 + + total cpu time spent up to now is 1768.1 secs + + total energy = -1463.08913830 Ry + estimated scf accuracy < 0.00001547 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-08, avg # of iterations = 3.7 + + negative rho (up, down): 5.438E-04 0.000E+00 + + total cpu time spent up to now is 1793.8 secs + + total energy = -1463.08914071 Ry + estimated scf accuracy < 0.00000066 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.78E-10, avg # of iterations = 7.3 + + negative rho (up, down): 5.437E-04 0.000E+00 + + total cpu time spent up to now is 1825.8 secs + + total energy = -1463.08914091 Ry + estimated scf accuracy < 0.00000052 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.52E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.440E-04 0.000E+00 + + total cpu time spent up to now is 1848.3 secs + + total energy = -1463.08914092 Ry + estimated scf accuracy < 0.00000051 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.46E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.310E-04 0.000E+00 + + total cpu time spent up to now is 1870.7 secs + + total energy = -1463.08914072 Ry + estimated scf accuracy < 0.00000054 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.46E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.315E-04 0.000E+00 + + total cpu time spent up to now is 1895.8 secs + + total energy = -1463.08914081 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.78E-11, avg # of iterations = 11.3 + + negative rho (up, down): 5.409E-04 0.000E+00 + + total cpu time spent up to now is 1932.3 secs + + total energy = -1463.08914086 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.78E-11, avg # of iterations = 6.7 + + negative rho (up, down): 5.420E-04 0.000E+00 + + total cpu time spent up to now is 1960.7 secs + + total energy = -1463.08914087 Ry + estimated scf accuracy < 2.4E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.08E-12, avg # of iterations = 5.3 + + negative rho (up, down): 5.469E-04 0.000E+00 + + total cpu time spent up to now is 1985.6 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.7992 -10.6174 -9.2541 -9.1204 -9.1165 -8.1312 -8.1238 -7.7810 + -7.7715 -7.6354 -7.1097 -6.7967 -6.7938 -6.6669 -6.6440 -6.3118 + -5.7043 -5.6871 -5.6114 -5.3471 -5.3465 -4.7326 -4.6778 -4.4054 + -4.3230 -4.1815 -3.7665 -3.7390 -3.3404 -3.3015 -2.9806 -2.9568 + -2.5925 -2.5742 -2.4934 -2.4012 -2.3979 -2.2052 -2.1063 -2.0275 + -1.9774 -1.9714 -1.8683 -1.8291 -1.6568 -1.3377 -1.2786 -1.1221 + -1.0406 -0.9797 -0.7778 -0.6847 -0.6751 -0.5850 -0.5098 -0.4239 + -0.4039 -0.3750 -0.0552 0.0118 0.1958 0.3462 0.3742 0.4112 + 0.6775 0.7361 0.7975 0.8148 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.7992 -10.3666 -9.8661 -9.0070 -8.8701 -8.5126 -8.3748 -7.8808 + -7.5316 -7.3892 -7.0468 -6.8998 -6.8629 -6.5566 -6.3709 -6.0680 + -5.6029 -5.4448 -5.4186 -5.4124 -4.9413 -4.4981 -4.4655 -4.1896 + -4.1527 -4.0847 -3.9922 -3.9705 -3.6161 -3.5205 -3.5149 -3.2574 + -3.1020 -3.0618 -2.8420 -2.7431 -2.4758 -2.3454 -2.3095 -2.2085 + -2.0718 -1.9052 -1.8361 -1.7887 -1.6352 -1.6296 -1.4908 -1.4074 + -1.2619 -1.2241 -1.0456 -0.7979 -0.5950 -0.4922 -0.2330 -0.2165 + -0.0672 0.0308 0.0803 0.2257 0.2411 0.2787 0.4800 0.6247 + 0.7414 0.9389 1.2273 1.3784 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.7992 -10.1161 -9.6178 -9.6151 -9.1184 -8.7602 -8.2760 -8.2574 + -7.7756 -6.6634 -6.6486 -6.6263 -6.1930 -6.1823 -6.1560 -6.0784 + -5.6474 -5.3740 -5.3463 -5.1826 -5.1698 -4.8951 -4.8768 -4.6978 + -4.6951 -3.9241 -3.9031 -3.8495 -3.4790 -3.4595 -3.4108 -3.3902 + -3.3303 -3.2931 -3.2894 -2.9673 -2.8760 -2.8664 -2.4491 -2.2414 + -2.1969 -2.0588 -1.8186 -1.6886 -1.5965 -1.4010 -1.3931 -1.1961 + -1.1349 -1.0670 -0.9266 -0.8490 -0.4325 -0.3596 -0.2727 -0.1473 + 0.0165 0.1906 0.2638 0.3564 0.3790 0.4293 0.5324 0.7831 + 1.0198 1.0315 1.1508 1.2498 + + the Fermi energy is -0.0830 ev + +! total energy = -1463.08914088 Ry + total all-electron energy = -17633.076170 Ry + estimated scf accuracy < 8.3E-10 Ry + smearing contrib. (-TS) = -0.01546762 Ry + internal energy E=F+TS = -1463.07367326 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1639.55541156 Ry + hartree contribution = 848.40077462 Ry + xc contribution = -98.54648003 Ry + ewald contribution = 684.58499275 Ry + one-center paw contrib. = -1257.95754903 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.469E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00609207 + atom 2 type 1 force = 0.00000000 0.00055311 -0.00687298 + atom 3 type 1 force = 0.00000000 -0.00055311 -0.00687298 + atom 4 type 1 force = 0.00055311 0.00000000 -0.00687298 + atom 5 type 1 force = -0.00006767 -0.00006767 -0.00504013 + atom 6 type 1 force = -0.00006767 0.00006767 -0.00504013 + atom 7 type 1 force = -0.00055311 0.00000000 -0.00687298 + atom 8 type 1 force = 0.00006767 -0.00006767 -0.00504013 + atom 9 type 1 force = 0.00006767 0.00006767 -0.00504013 + atom 10 type 1 force = -0.00151991 -0.00151991 0.00340523 + atom 11 type 1 force = 0.00013177 0.00000000 0.00391632 + atom 12 type 1 force = -0.00151991 0.00151991 0.00340523 + atom 13 type 1 force = 0.00000000 0.00013177 0.00391632 + atom 14 type 1 force = 0.00000000 0.00000000 0.00527029 + atom 15 type 1 force = 0.00000000 -0.00013177 0.00391632 + atom 16 type 1 force = 0.00151991 -0.00151991 0.00340523 + atom 17 type 1 force = -0.00013177 0.00000000 0.00391632 + atom 18 type 1 force = 0.00151991 0.00151991 0.00340523 + atom 19 type 1 force = 0.00000000 0.00000000 0.00111891 + atom 20 type 1 force = 0.00000000 0.00002867 0.00088844 + atom 21 type 1 force = 0.00000000 -0.00002867 0.00088844 + atom 22 type 1 force = 0.00002867 0.00000000 0.00088844 + atom 23 type 1 force = -0.00010204 -0.00010204 0.00063151 + atom 24 type 1 force = -0.00010204 0.00010204 0.00063151 + atom 25 type 1 force = -0.00002867 0.00000000 0.00088844 + atom 26 type 1 force = 0.00010204 -0.00010204 0.00063151 + atom 27 type 1 force = 0.00010204 0.00010204 0.00063151 + atom 28 type 1 force = 0.00012486 0.00012486 0.00129487 + atom 29 type 1 force = 0.00008122 0.00000000 0.00143110 + atom 30 type 1 force = 0.00012486 -0.00012486 0.00129487 + atom 31 type 1 force = 0.00000000 0.00008122 0.00143110 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00007868 + atom 33 type 1 force = 0.00000000 -0.00008122 0.00143110 + atom 34 type 1 force = -0.00012486 0.00012486 0.00129487 + atom 35 type 1 force = -0.00008122 0.00000000 0.00143110 + atom 36 type 1 force = -0.00012486 -0.00012486 0.00129487 + atom 37 type 2 force = 0.00000000 0.00000000 0.00116401 + + Total force = 0.004744 Total SCF correction = 0.000044 + Energy error = 1.3E-04 Ry + Gradient error = 1.4E-03 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1463.0890110135 Ry + energy new = -1463.0891408788 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0111703031 bohr + new conv_thr = 0.0000000013 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999956 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999914 0.0000000000 0 0 0 +Al 0.9999999956 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999956 0.9999999956 0.0000000000 0 0 0 +Al 0.9999999956 1.9999999914 0.0000000000 0 0 0 +Al 1.9999999914 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999914 0.9999999956 0.0000000000 0 0 0 +Al 1.9999999914 1.9999999914 0.0000000000 0 0 0 +Al 0.4999999978 0.4999999978 0.7071067659 0 0 0 +Al 0.4999999978 1.4999999936 0.7071067659 0 0 0 +Al 0.4999999978 2.4999999892 0.7071067659 0 0 0 +Al 1.4999999936 0.4999999978 0.7071067659 0 0 0 +Al 1.4999999936 1.4999999936 0.7071067659 0 0 0 +Al 1.4999999936 2.4999999892 0.7071067659 0 0 0 +Al 2.4999999892 0.4999999978 0.7071067659 0 0 0 +Al 2.4999999892 1.4999999936 0.7071067659 0 0 0 +Al 2.4999999892 2.4999999892 0.7071067659 0 0 0 +Al 0.0000000000 0.0000000000 1.4352579017 +Al 0.0000000000 1.0009826423 1.4346928632 +Al 0.0000000000 1.9990173447 1.4346928632 +Al 1.0009826423 0.0000000000 1.4346928632 +Al 0.9914600328 0.9914600328 1.4277904224 +Al 0.9914600328 2.0085399542 1.4277904224 +Al 1.9990173447 0.0000000000 1.4346928632 +Al 2.0085399542 0.9914600328 1.4277904224 +Al 2.0085399542 2.0085399542 1.4277904224 +Al 0.5021629685 0.5021629685 2.1612059108 +Al 0.4967783235 1.4999999936 2.1768851345 +Al 0.5021629685 2.4978370185 2.1612059108 +Al 1.4999999936 0.4967783235 2.1768851345 +Al 1.4999999936 1.4999999936 2.0576041223 +Al 1.4999999936 2.5032216635 2.1768851345 +Al 2.4978370185 0.5021629685 2.1612059108 +Al 2.5032216635 1.4999999936 2.1768851345 +Al 2.4978370185 2.4978370185 2.1612059108 +O 1.4999999971 1.4999999971 2.6450518002 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.424E-04 0.000E+00 + + total cpu time spent up to now is 2006.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.41E-08, avg # of iterations = 9.3 + + negative rho (up, down): 5.253E-04 0.000E+00 + + total cpu time spent up to now is 2062.6 secs + + total energy = -1463.08929870 Ry + estimated scf accuracy < 0.00004459 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.91E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.109E-04 0.000E+00 + + total cpu time spent up to now is 2085.1 secs + + total energy = -1463.08929382 Ry + estimated scf accuracy < 0.00002002 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.76E-08, avg # of iterations = 3.0 + + negative rho (up, down): 5.220E-04 0.000E+00 + + total cpu time spent up to now is 2111.3 secs + + total energy = -1463.08929744 Ry + estimated scf accuracy < 0.00000150 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-09, avg # of iterations = 7.7 + + negative rho (up, down): 5.221E-04 0.000E+00 + + total cpu time spent up to now is 2141.3 secs + + total energy = -1463.08929771 Ry + estimated scf accuracy < 0.00000080 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-10, avg # of iterations = 1.3 + + negative rho (up, down): 5.228E-04 0.000E+00 + + total cpu time spent up to now is 2164.5 secs + + total energy = -1463.08929773 Ry + estimated scf accuracy < 0.00000081 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.240E-04 0.000E+00 + + total cpu time spent up to now is 2187.2 secs + + total energy = -1463.08929775 Ry + estimated scf accuracy < 0.00000083 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.114E-04 0.000E+00 + + total cpu time spent up to now is 2209.9 secs + + total energy = -1463.08929756 Ry + estimated scf accuracy < 0.00000098 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.06E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.147E-04 0.000E+00 + + total cpu time spent up to now is 2234.6 secs + + total energy = -1463.08929766 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.98E-11, avg # of iterations = 9.3 + + negative rho (up, down): 5.317E-04 0.000E+00 + + total cpu time spent up to now is 2268.1 secs + + total energy = -1463.08929768 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.98E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.399E-04 0.000E+00 + + total cpu time spent up to now is 2292.3 secs + + total energy = -1463.08929768 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.98E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.428E-04 0.000E+00 + + total cpu time spent up to now is 2318.5 secs + + total energy = -1463.08929769 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-11, avg # of iterations = 6.7 + + negative rho (up, down): 5.427E-04 0.000E+00 + + total cpu time spent up to now is 2349.0 secs + + total energy = -1463.08929769 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.32E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.418E-04 0.000E+00 + + total cpu time spent up to now is 2373.0 secs + + total energy = -1463.08929769 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.32E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.437E-04 0.000E+00 + + total cpu time spent up to now is 2396.5 secs + + total energy = -1463.08929769 Ry + estimated scf accuracy < 2.6E-09 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.26E-12, avg # of iterations = 6.0 + + negative rho (up, down): 5.466E-04 0.000E+00 + + total cpu time spent up to now is 2420.3 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.8009 -10.6094 -9.2511 -9.1122 -9.1085 -8.1231 -8.1159 -7.7780 + -7.7685 -7.6273 -7.1069 -6.7937 -6.7908 -6.6591 -6.6357 -6.3088 + -5.7020 -5.6790 -5.6084 -5.3440 -5.3438 -4.7302 -4.6749 -4.4030 + -4.3234 -4.1799 -3.7587 -3.7308 -3.3381 -3.2992 -2.9826 -2.9582 + -2.5921 -2.5718 -2.4907 -2.3939 -2.3898 -2.2041 -2.1070 -2.0286 + -1.9724 -1.9711 -1.8609 -1.8209 -1.6566 -1.3377 -1.2789 -1.1191 + -1.0325 -0.9780 -0.7771 -0.6826 -0.6749 -0.5773 -0.5098 -0.4229 + -0.4020 -0.3746 -0.0535 0.0125 0.1967 0.3456 0.3743 0.4171 + 0.6793 0.7375 0.8024 0.8226 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.8009 -10.3585 -9.8580 -9.0040 -8.8621 -8.5096 -8.3668 -7.8728 + -7.5286 -7.3812 -7.0439 -6.8922 -6.8596 -6.5537 -6.3681 -6.0650 + -5.5992 -5.4367 -5.4131 -5.4079 -4.9387 -4.4904 -4.4625 -4.1865 + -4.1504 -4.0850 -3.9858 -3.9678 -3.6174 -3.5175 -3.5081 -3.2536 + -3.0949 -3.0539 -2.8419 -2.7425 -2.4755 -2.3447 -2.3102 -2.2064 + -2.0707 -1.9031 -1.8342 -1.7894 -1.6334 -1.6237 -1.4907 -1.4072 + -1.2632 -1.2164 -1.0440 -0.7977 -0.5946 -0.4910 -0.2319 -0.2157 + -0.0657 0.0337 0.0870 0.2270 0.2486 0.2813 0.4799 0.6239 + 0.7400 0.9384 1.2278 1.3827 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.8009 -10.1081 -9.6096 -9.6072 -9.1104 -8.7571 -8.2730 -8.2543 + -7.7726 -6.6559 -6.6407 -6.6228 -6.1906 -6.1745 -6.1478 -6.0751 + -5.6447 -5.3702 -5.3425 -5.1757 -5.1622 -4.8913 -4.8731 -4.6907 + -4.6878 -3.9221 -3.9002 -3.8511 -3.4764 -3.4618 -3.4079 -3.3865 + -3.3262 -3.2907 -3.2887 -2.9688 -2.8737 -2.8643 -2.4411 -2.2405 + -2.1954 -2.0577 -1.8180 -1.6862 -1.5947 -1.4021 -1.3908 -1.1951 + -1.1341 -1.0594 -0.9269 -0.8496 -0.4347 -0.3589 -0.2732 -0.1419 + 0.0173 0.1899 0.2666 0.3641 0.3852 0.4377 0.5340 0.7836 + 1.0187 1.0330 1.1535 1.2476 + + the Fermi energy is -0.0811 ev + +! total energy = -1463.08929769 Ry + total all-electron energy = -17633.076327 Ry + estimated scf accuracy < 1.7E-10 Ry + smearing contrib. (-TS) = -0.01511759 Ry + internal energy E=F+TS = -1463.07418010 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1638.01009548 Ry + hartree contribution = 847.63387532 Ry + xc contribution = -98.53481477 Ry + ewald contribution = 683.79270690 Ry + one-center paw contrib. = -1257.95585208 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 5.466E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00605908 + atom 2 type 1 force = 0.00000000 0.00055123 -0.00684284 + atom 3 type 1 force = 0.00000000 -0.00055123 -0.00684284 + atom 4 type 1 force = 0.00055123 0.00000000 -0.00684284 + atom 5 type 1 force = -0.00006824 -0.00006824 -0.00501319 + atom 6 type 1 force = -0.00006824 0.00006824 -0.00501319 + atom 7 type 1 force = -0.00055123 0.00000000 -0.00684284 + atom 8 type 1 force = 0.00006824 -0.00006824 -0.00501319 + atom 9 type 1 force = 0.00006824 0.00006824 -0.00501319 + atom 10 type 1 force = -0.00155398 -0.00155398 0.00375819 + atom 11 type 1 force = 0.00011194 0.00000000 0.00424125 + atom 12 type 1 force = -0.00155398 0.00155398 0.00375819 + atom 13 type 1 force = 0.00000000 0.00011194 0.00424125 + atom 14 type 1 force = 0.00000000 0.00000000 0.00556126 + atom 15 type 1 force = 0.00000000 -0.00011194 0.00424125 + atom 16 type 1 force = 0.00155398 -0.00155398 0.00375819 + atom 17 type 1 force = -0.00011194 0.00000000 0.00424125 + atom 18 type 1 force = 0.00155398 0.00155398 0.00375819 + atom 19 type 1 force = 0.00000000 0.00000000 0.00083362 + atom 20 type 1 force = 0.00000000 0.00000621 0.00069865 + atom 21 type 1 force = 0.00000000 -0.00000621 0.00069865 + atom 22 type 1 force = 0.00000621 0.00000000 0.00069865 + atom 23 type 1 force = -0.00006243 -0.00006243 0.00050049 + atom 24 type 1 force = -0.00006243 0.00006243 0.00050049 + atom 25 type 1 force = -0.00000621 0.00000000 0.00069865 + atom 26 type 1 force = 0.00006243 -0.00006243 0.00050049 + atom 27 type 1 force = 0.00006243 0.00006243 0.00050049 + atom 28 type 1 force = 0.00007804 0.00007804 0.00111601 + atom 29 type 1 force = 0.00011862 0.00000000 0.00121996 + atom 30 type 1 force = 0.00007804 -0.00007804 0.00111601 + atom 31 type 1 force = 0.00000000 0.00011862 0.00121996 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00015935 + atom 33 type 1 force = 0.00000000 -0.00011862 0.00121996 + atom 34 type 1 force = -0.00007804 0.00007804 0.00111601 + atom 35 type 1 force = -0.00011862 0.00000000 0.00121996 + atom 36 type 1 force = -0.00007804 -0.00007804 0.00111601 + atom 37 type 2 force = 0.00000000 0.00000000 0.00110945 + + Total force = 0.003997 Total SCF correction = 0.000014 + Energy error = 1.6E-04 Ry + Gradient error = 1.2E-03 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1463.0891408788 Ry + energy new = -1463.0892976898 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0167554546 bohr + new conv_thr = 0.0000000012 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999957 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999916 0.0000000000 0 0 0 +Al 0.9999999957 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999957 0.9999999957 0.0000000000 0 0 0 +Al 0.9999999957 1.9999999916 0.0000000000 0 0 0 +Al 1.9999999916 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999916 0.9999999957 0.0000000000 0 0 0 +Al 1.9999999916 1.9999999916 0.0000000000 0 0 0 +Al 0.4999999979 0.4999999979 0.7071067660 0 0 0 +Al 0.4999999979 1.4999999937 0.7071067660 0 0 0 +Al 0.4999999979 2.4999999894 0.7071067660 0 0 0 +Al 1.4999999937 0.4999999979 0.7071067660 0 0 0 +Al 1.4999999937 1.4999999937 0.7071067660 0 0 0 +Al 1.4999999937 2.4999999894 0.7071067660 0 0 0 +Al 2.4999999894 0.4999999979 0.7071067660 0 0 0 +Al 2.4999999894 1.4999999937 0.7071067660 0 0 0 +Al 2.4999999894 2.4999999894 0.7071067660 0 0 0 +Al 0.0000000000 0.0000000000 1.4375537525 +Al 0.0000000000 1.0010142237 1.4365165830 +Al 0.0000000000 1.9989857636 1.4365165830 +Al 1.0010142237 0.0000000000 1.4365165830 +Al 0.9912259349 0.9912259349 1.4290589850 +Al 0.9912259349 2.0087740524 1.4290589850 +Al 1.9989857636 0.0000000000 1.4365165830 +Al 2.0087740524 0.9912259349 1.4290589850 +Al 2.0087740524 2.0087740524 1.4290589850 +Al 0.5024075305 0.5024075305 2.1639996801 +Al 0.4970216801 1.4999999937 2.1799816625 +Al 0.5024075305 2.4975924568 2.1639996801 +Al 1.4999999937 0.4970216801 2.1799816625 +Al 1.4999999937 1.4999999937 2.0587230704 +Al 1.4999999937 2.5029783072 2.1799816625 +Al 2.4975924568 0.5024075305 2.1639996801 +Al 2.5029783072 1.4999999937 2.1799816625 +Al 2.4975924568 2.4975924568 2.1639996801 +O 1.4999999972 1.4999999972 2.6463321725 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.400E-04 0.000E+00 + + total cpu time spent up to now is 2441.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.3 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.27E-08, avg # of iterations = 9.7 + + negative rho (up, down): 5.280E-04 0.000E+00 + + total cpu time spent up to now is 2501.4 secs + + total energy = -1463.08947918 Ry + estimated scf accuracy < 0.00010184 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.93E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.240E-04 0.000E+00 + + total cpu time spent up to now is 2523.9 secs + + total energy = -1463.08946971 Ry + estimated scf accuracy < 0.00004196 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.68E-08, avg # of iterations = 4.3 + + negative rho (up, down): 5.301E-04 0.000E+00 + + total cpu time spent up to now is 2550.2 secs + + total energy = -1463.08947679 Ry + estimated scf accuracy < 0.00000137 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-09, avg # of iterations = 9.7 + + negative rho (up, down): 5.301E-04 0.000E+00 + + total cpu time spent up to now is 2583.5 secs + + total energy = -1463.08947762 Ry + estimated scf accuracy < 0.00000254 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.312E-04 0.000E+00 + + total cpu time spent up to now is 2606.3 secs + + total energy = -1463.08947718 Ry + estimated scf accuracy < 0.00000327 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.20E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.316E-04 0.000E+00 + + total cpu time spent up to now is 2630.3 secs + + total energy = -1463.08947726 Ry + estimated scf accuracy < 0.00000052 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.59E-10, avg # of iterations = 4.7 + + negative rho (up, down): 5.320E-04 0.000E+00 + + total cpu time spent up to now is 2655.8 secs + + total energy = -1463.08947727 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.87E-11, avg # of iterations = 10.0 + + negative rho (up, down): 5.343E-04 0.000E+00 + + total cpu time spent up to now is 2687.6 secs + + total energy = -1463.08947728 Ry + estimated scf accuracy < 8.3E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.24E-12, avg # of iterations = 10.3 + + negative rho (up, down): 5.377E-04 0.000E+00 + + total cpu time spent up to now is 2717.9 secs + + total energy = -1463.08947728 Ry + estimated scf accuracy < 2.3E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.03E-12, avg # of iterations = 7.3 + + negative rho (up, down): 5.461E-04 0.000E+00 + + total cpu time spent up to now is 2742.1 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.8033 -10.5978 -9.2460 -9.1006 -9.0970 -8.1114 -8.1043 -7.7727 + -7.7636 -7.6157 -7.1029 -6.7884 -6.7861 -6.6476 -6.6238 -6.3038 + -5.6987 -5.6673 -5.6044 -5.3391 -5.3389 -4.7268 -4.6712 -4.3990 + -4.3240 -4.1776 -3.7472 -3.7189 -3.3351 -3.2961 -2.9857 -2.9605 + -2.5917 -2.5680 -2.4862 -2.3834 -2.3781 -2.2026 -2.1083 -2.0303 + -1.9739 -1.9617 -1.8500 -1.8092 -1.6562 -1.3376 -1.2794 -1.1138 + -1.0207 -0.9753 -0.7758 -0.6790 -0.6744 -0.5660 -0.5094 -0.4211 + -0.3992 -0.3738 -0.0511 0.0135 0.1984 0.3442 0.3749 0.4259 + 0.6817 0.7396 0.8095 0.8338 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.8033 -10.3469 -9.8465 -8.9988 -8.8505 -8.5045 -8.3552 -7.8612 + -7.5236 -7.3695 -7.0389 -6.8814 -6.8548 -6.5487 -6.3643 -6.0601 + -5.5932 -5.4250 -5.4081 -5.3986 -4.9352 -4.4797 -4.4580 -4.1816 + -4.1464 -4.0854 -3.9774 -3.9630 -3.6195 -3.5146 -3.4969 -3.2477 + -3.0845 -3.0426 -2.8418 -2.7411 -2.4752 -2.3438 -2.3114 -2.2029 + -2.0692 -1.8998 -1.8314 -1.7901 -1.6323 -1.6136 -1.4906 -1.4069 + -1.2650 -1.2052 -1.0417 -0.7975 -0.5940 -0.4891 -0.2308 -0.2139 + -0.0636 0.0382 0.0970 0.2287 0.2592 0.2852 0.4796 0.6227 + 0.7381 0.9376 1.2283 1.3891 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.8033 -10.0965 -9.5980 -9.5956 -9.0988 -8.7520 -8.2678 -8.2494 + -7.7675 -6.6455 -6.6291 -6.6176 -6.1873 -6.1633 -6.1359 -6.0706 + -5.6411 -5.3644 -5.3363 -5.1655 -5.1513 -4.8852 -4.8671 -4.6803 + -4.6770 -3.9185 -3.8953 -3.8535 -3.4723 -3.4652 -3.4027 -3.3822 + -3.3200 -3.2876 -3.2874 -2.9711 -2.8706 -2.8614 -2.4296 -2.2393 + -2.1927 -2.0564 -1.8172 -1.6828 -1.5920 -1.4038 -1.3874 -1.1932 + -1.1332 -1.0484 -0.9269 -0.8507 -0.4378 -0.3582 -0.2744 -0.1339 + 0.0184 0.1885 0.2710 0.3753 0.3944 0.4499 0.5365 0.7840 + 1.0170 1.0353 1.1579 1.2445 + + the Fermi energy is -0.0783 ev + +! total energy = -1463.08947729 Ry + total all-electron energy = -17633.076507 Ry + estimated scf accuracy < 4.3E-10 Ry + smearing contrib. (-TS) = -0.01463101 Ry + internal energy E=F+TS = -1463.07484627 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1635.70695858 Ry + hartree contribution = 846.49029460 Ry + xc contribution = -98.51722019 Ry + ewald contribution = 682.61234753 Ry + one-center paw contrib. = -1257.95330963 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.461E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00601804 + atom 2 type 1 force = 0.00000000 0.00054606 -0.00680498 + atom 3 type 1 force = 0.00000000 -0.00054606 -0.00680498 + atom 4 type 1 force = 0.00054606 0.00000000 -0.00680498 + atom 5 type 1 force = -0.00006887 -0.00006887 -0.00498064 + atom 6 type 1 force = -0.00006887 0.00006887 -0.00498064 + atom 7 type 1 force = -0.00054606 0.00000000 -0.00680498 + atom 8 type 1 force = 0.00006887 -0.00006887 -0.00498064 + atom 9 type 1 force = 0.00006887 0.00006887 -0.00498064 + atom 10 type 1 force = -0.00160215 -0.00160215 0.00423264 + atom 11 type 1 force = 0.00008317 0.00000000 0.00468952 + atom 12 type 1 force = -0.00160215 0.00160215 0.00423264 + atom 13 type 1 force = 0.00000000 0.00008317 0.00468952 + atom 14 type 1 force = 0.00000000 0.00000000 0.00596051 + atom 15 type 1 force = 0.00000000 -0.00008317 0.00468952 + atom 16 type 1 force = 0.00160215 -0.00160215 0.00423264 + atom 17 type 1 force = -0.00008317 0.00000000 0.00468952 + atom 18 type 1 force = 0.00160215 0.00160215 0.00423264 + atom 19 type 1 force = 0.00000000 0.00000000 0.00049515 + atom 20 type 1 force = 0.00000000 0.00001234 0.00051602 + atom 21 type 1 force = 0.00000000 -0.00001234 0.00051602 + atom 22 type 1 force = 0.00001234 0.00000000 0.00051602 + atom 23 type 1 force = 0.00000636 0.00000636 0.00039054 + atom 24 type 1 force = 0.00000636 -0.00000636 0.00039054 + atom 25 type 1 force = -0.00001234 0.00000000 0.00051602 + atom 26 type 1 force = -0.00000636 0.00000636 0.00039054 + atom 27 type 1 force = -0.00000636 -0.00000636 0.00039054 + atom 28 type 1 force = 0.00002531 0.00002531 0.00081328 + atom 29 type 1 force = 0.00012565 0.00000000 0.00087239 + atom 30 type 1 force = 0.00002531 -0.00002531 0.00081328 + atom 31 type 1 force = 0.00000000 0.00012565 0.00087239 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00016187 + atom 33 type 1 force = 0.00000000 -0.00012565 0.00087239 + atom 34 type 1 force = -0.00002531 0.00002531 0.00081328 + atom 35 type 1 force = -0.00012565 0.00000000 0.00087239 + atom 36 type 1 force = -0.00002531 -0.00002531 0.00081328 + atom 37 type 2 force = 0.00000000 0.00000000 0.00080924 + + Total force = 0.002891 Total SCF correction = 0.000011 + Energy error = 1.8E-04 Ry + Gradient error = 8.7E-04 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1463.0892976898 Ry + energy new = -1463.0894772865 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0251331820 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999958 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999919 0.0000000000 0 0 0 +Al 0.9999999958 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999958 0.9999999958 0.0000000000 0 0 0 +Al 0.9999999958 1.9999999919 0.0000000000 0 0 0 +Al 1.9999999919 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999919 0.9999999958 0.0000000000 0 0 0 +Al 1.9999999919 1.9999999919 0.0000000000 0 0 0 +Al 0.4999999980 0.4999999980 0.7071067661 0 0 0 +Al 0.4999999980 1.4999999940 0.7071067661 0 0 0 +Al 0.4999999980 2.4999999898 0.7071067661 0 0 0 +Al 1.4999999940 0.4999999980 0.7071067661 0 0 0 +Al 1.4999999940 1.4999999940 0.7071067661 0 0 0 +Al 1.4999999940 2.4999999898 0.7071067661 0 0 0 +Al 2.4999999898 0.4999999980 0.7071067661 0 0 0 +Al 2.4999999898 1.4999999940 0.7071067661 0 0 0 +Al 2.4999999898 2.4999999898 0.7071067661 0 0 0 +Al 0.0000000000 0.0000000000 1.4409241349 +Al 0.0000000000 1.0010559985 1.4392307834 +Al 0.0000000000 1.9989439892 1.4392307834 +Al 1.0010559985 0.0000000000 1.4392307834 +Al 0.9908948706 0.9908948706 1.4309516847 +Al 0.9908948706 2.0091051171 1.4309516847 +Al 1.9989439892 0.0000000000 1.4392307834 +Al 2.0091051171 0.9908948706 1.4309516847 +Al 2.0091051171 2.0091051171 1.4309516847 +Al 0.5027558542 0.5027558542 2.1681956888 +Al 0.4974155922 1.4999999940 2.1846240948 +Al 0.5027558542 2.4972441336 2.1681956888 +Al 1.4999999940 0.4974155922 2.1846240948 +Al 1.4999999940 1.4999999940 2.0603925731 +Al 1.4999999940 2.5025843955 2.1846240948 +Al 2.4972441336 0.5027558542 2.1681956888 +Al 2.5025843955 1.4999999940 2.1846240948 +Al 2.4972441336 2.4972441336 2.1681956888 +O 1.4999999975 1.4999999975 2.6482635279 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.363E-04 0.000E+00 + + total cpu time spent up to now is 2763.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 8.42E-08, avg # of iterations = 8.7 + + negative rho (up, down): 4.985E-04 0.000E+00 + + total cpu time spent up to now is 2819.0 secs + + total energy = -1463.08963989 Ry + estimated scf accuracy < 0.00021924 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.92E-07, avg # of iterations = 1.0 + + negative rho (up, down): 4.728E-04 0.000E+00 + + total cpu time spent up to now is 2841.5 secs + + total energy = -1463.08961902 Ry + estimated scf accuracy < 0.00009225 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.09E-08, avg # of iterations = 4.3 + + negative rho (up, down): 4.965E-04 0.000E+00 + + total cpu time spent up to now is 2868.0 secs + + total energy = -1463.08963487 Ry + estimated scf accuracy < 0.00000422 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-09, avg # of iterations = 7.7 + + negative rho (up, down): 4.942E-04 0.000E+00 + + total cpu time spent up to now is 2899.1 secs + + total energy = -1463.08963665 Ry + estimated scf accuracy < 0.00000353 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-09, avg # of iterations = 1.3 + + negative rho (up, down): 5.129E-04 0.000E+00 + + total cpu time spent up to now is 2921.9 secs + + total energy = -1463.08963549 Ry + estimated scf accuracy < 0.00000562 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.10E-09, avg # of iterations = 2.3 + + negative rho (up, down): 5.150E-04 0.000E+00 + + total cpu time spent up to now is 2946.8 secs + + total energy = -1463.08963604 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-10, avg # of iterations = 11.0 + + negative rho (up, down): 5.177E-04 0.000E+00 + + total cpu time spent up to now is 2983.1 secs + + total energy = -1463.08963612 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.305E-04 0.000E+00 + + total cpu time spent up to now is 3005.4 secs + + total energy = -1463.08963606 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.64E-11, avg # of iterations = 6.7 + + negative rho (up, down): 5.318E-04 0.000E+00 + + total cpu time spent up to now is 3036.7 secs + + total energy = -1463.08963615 Ry + estimated scf accuracy < 0.00000052 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.64E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.322E-04 0.000E+00 + + total cpu time spent up to now is 3059.3 secs + + total energy = -1463.08963611 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.64E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.346E-04 0.000E+00 + + total cpu time spent up to now is 3082.7 secs + + total energy = -1463.08963606 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.64E-11, avg # of iterations = 5.3 + + negative rho (up, down): 5.380E-04 0.000E+00 + + total cpu time spent up to now is 3111.4 secs + + total energy = -1463.08963610 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.20E-11, avg # of iterations = 1.3 + + negative rho (up, down): 5.421E-04 0.000E+00 + + total cpu time spent up to now is 3134.7 secs + + total energy = -1463.08963609 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.37E-11, avg # of iterations = 3.7 + + negative rho (up, down): 5.450E-04 0.000E+00 + + total cpu time spent up to now is 3156.8 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.8068 -10.5804 -9.2380 -9.0832 -9.0797 -8.0939 -8.0869 -7.7645 + -7.7562 -7.5983 -7.0967 -6.7801 -6.7788 -6.6305 -6.6060 -6.2961 + -5.6935 -5.6498 -5.5982 -5.3318 -5.3310 -4.7216 -4.6657 -4.3931 + -4.3246 -4.1741 -3.7299 -3.7012 -3.3306 -3.2914 -2.9901 -2.9640 + -2.5911 -2.5623 -2.4792 -2.3674 -2.3605 -2.2003 -2.1105 -2.0329 + -1.9758 -1.9473 -1.8335 -1.7918 -1.6554 -1.3374 -1.2801 -1.1055 + -1.0030 -0.9711 -0.7739 -0.6738 -0.6734 -0.5492 -0.5085 -0.4182 + -0.3948 -0.3724 -0.0472 0.0150 0.2009 0.3417 0.3763 0.4395 + 0.6851 0.7428 0.8207 0.8508 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.8068 -10.3295 -9.8291 -8.9909 -8.8331 -8.4967 -8.3378 -7.8437 + -7.5158 -7.3520 -7.0312 -6.8662 -6.8463 -6.5410 -6.3585 -6.0524 + -5.5841 -5.4075 -5.4019 -5.3829 -4.9299 -4.4654 -4.4493 -4.1746 + -4.1404 -4.0853 -3.9682 -3.9521 -3.6227 -3.5105 -3.4797 -3.2388 + -3.0687 -3.0256 -2.8419 -2.7388 -2.4745 -2.3425 -2.3129 -2.1974 + -2.0668 -1.8949 -1.8275 -1.7902 -1.6310 -1.5985 -1.4898 -1.4063 + -1.2675 -1.1884 -1.0382 -0.7971 -0.5930 -0.4862 -0.2300 -0.2099 + -0.0604 0.0447 0.1123 0.2316 0.2743 0.2924 0.4793 0.6213 + 0.7353 0.9365 1.2287 1.3990 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.8068 -10.0791 -9.5805 -9.5782 -9.0814 -8.7441 -8.2596 -8.2419 + -7.7598 -6.6314 -6.6116 -6.6083 -6.1821 -6.1464 -6.1181 -6.0638 + -5.6356 -5.3557 -5.3268 -5.1501 -5.1348 -4.8759 -4.8580 -4.6646 + -4.6607 -3.9133 -3.8878 -3.8564 -3.4701 -3.4662 -3.3945 -3.3776 + -3.3105 -3.2842 -3.2822 -2.9747 -2.8659 -2.8568 -2.4123 -2.2373 + -2.1885 -2.0542 -1.8159 -1.6776 -1.5880 -1.4060 -1.3822 -1.1904 + -1.1320 -1.0320 -0.9264 -0.8520 -0.4424 -0.3572 -0.2764 -0.1213 + 0.0200 0.1864 0.2778 0.3922 0.4080 0.4680 0.5409 0.7846 + 1.0146 1.0391 1.1647 1.2400 + + the Fermi energy is -0.0741 ev + +! total energy = -1463.08963609 Ry + total all-electron energy = -17633.076665 Ry + estimated scf accuracy < 3.6E-10 Ry + smearing contrib. (-TS) = -0.01391069 Ry + internal energy E=F+TS = -1463.07572540 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1632.25750940 Ry + hartree contribution = 844.77786766 Ry + xc contribution = -98.49089253 Ry + ewald contribution = 680.84434817 Ry + one-center paw contrib. = -1257.94953930 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.450E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00595307 + atom 2 type 1 force = 0.00000000 0.00053716 -0.00674407 + atom 3 type 1 force = 0.00000000 -0.00053716 -0.00674407 + atom 4 type 1 force = 0.00053716 0.00000000 -0.00674407 + atom 5 type 1 force = -0.00006990 -0.00006990 -0.00492871 + atom 6 type 1 force = -0.00006990 0.00006990 -0.00492871 + atom 7 type 1 force = -0.00053716 0.00000000 -0.00674407 + atom 8 type 1 force = 0.00006990 -0.00006990 -0.00492871 + atom 9 type 1 force = 0.00006990 0.00006990 -0.00492871 + atom 10 type 1 force = -0.00166726 -0.00166726 0.00492890 + atom 11 type 1 force = 0.00004318 0.00000000 0.00535157 + atom 12 type 1 force = -0.00166726 0.00166726 0.00492890 + atom 13 type 1 force = 0.00000000 0.00004318 0.00535157 + atom 14 type 1 force = 0.00000000 0.00000000 0.00654288 + atom 15 type 1 force = 0.00000000 -0.00004318 0.00535157 + atom 16 type 1 force = 0.00166726 -0.00166726 0.00492890 + atom 17 type 1 force = -0.00004318 0.00000000 0.00535157 + atom 18 type 1 force = 0.00166726 0.00166726 0.00492890 + atom 19 type 1 force = 0.00000000 0.00000000 0.00002311 + atom 20 type 1 force = 0.00000000 0.00002432 0.00025887 + atom 21 type 1 force = 0.00000000 -0.00002432 0.00025887 + atom 22 type 1 force = 0.00002432 0.00000000 0.00025887 + atom 23 type 1 force = 0.00009396 0.00009396 0.00022816 + atom 24 type 1 force = 0.00009396 -0.00009396 0.00022816 + atom 25 type 1 force = -0.00002432 0.00000000 0.00025887 + atom 26 type 1 force = -0.00009396 0.00009396 0.00022816 + atom 27 type 1 force = -0.00009396 -0.00009396 0.00022816 + atom 28 type 1 force = -0.00004725 -0.00004725 0.00035000 + atom 29 type 1 force = 0.00012442 0.00000000 0.00035405 + atom 30 type 1 force = -0.00004725 0.00004725 0.00035000 + atom 31 type 1 force = 0.00000000 0.00012442 0.00035405 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00010993 + atom 33 type 1 force = 0.00000000 -0.00012442 0.00035405 + atom 34 type 1 force = 0.00004725 -0.00004725 0.00035000 + atom 35 type 1 force = -0.00012442 0.00000000 0.00035405 + atom 36 type 1 force = 0.00004725 0.00004725 0.00035000 + atom 37 type 2 force = 0.00000000 0.00000000 0.00030200 + + Total force = 0.001313 Total SCF correction = 0.000016 + Energy error = 1.6E-04 Ry + Gradient error = 3.5E-04 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1463.0894772865 Ry + energy new = -1463.0896360906 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0194478190 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999959 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999921 0.0000000000 0 0 0 +Al 0.9999999959 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999959 0.9999999959 0.0000000000 0 0 0 +Al 0.9999999959 1.9999999921 0.0000000000 0 0 0 +Al 1.9999999921 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999921 0.9999999959 0.0000000000 0 0 0 +Al 1.9999999921 1.9999999921 0.0000000000 0 0 0 +Al 0.4999999980 0.4999999980 0.7071067662 0 0 0 +Al 0.4999999980 1.4999999941 0.7071067662 0 0 0 +Al 0.4999999980 2.4999999900 0.7071067662 0 0 0 +Al 1.4999999941 0.4999999980 0.7071067662 0 0 0 +Al 1.4999999941 1.4999999941 0.7071067662 0 0 0 +Al 1.4999999941 2.4999999900 0.7071067662 0 0 0 +Al 2.4999999900 0.4999999980 0.7071067662 0 0 0 +Al 2.4999999900 1.4999999941 0.7071067662 0 0 0 +Al 2.4999999900 2.4999999900 0.7071067662 0 0 0 +Al 0.0000000000 0.0000000000 1.4430722058 +Al 0.0000000000 1.0010684253 1.4412451807 +Al 0.0000000000 1.9989315627 1.4412451807 +Al 1.0010684253 0.0000000000 1.4412451807 +Al 0.9907765929 0.9907765929 1.4323895282 +Al 0.9907765929 2.0092233951 1.4323895282 +Al 1.9989315627 0.0000000000 1.4412451807 +Al 2.0092233951 0.9907765929 1.4323895282 +Al 2.0092233951 2.0092233951 1.4323895282 +Al 0.5029022149 0.5029022149 2.1714631221 +Al 0.4979013110 1.4999999941 2.1881964035 +Al 0.5029022149 2.4970977731 2.1714631221 +Al 1.4999999941 0.4979013110 2.1881964035 +Al 1.4999999941 1.4999999941 2.0616485943 +Al 1.4999999941 2.5020986770 2.1881964035 +Al 2.4970977731 0.5029022149 2.1714631221 +Al 2.5020986770 1.4999999941 2.1881964035 +Al 2.4970977731 2.4970977731 2.1714631221 +O 1.4999999976 1.4999999976 2.6497642181 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.371E-04 0.000E+00 + + total cpu time spent up to now is 3178.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 5.26E-08, avg # of iterations = 8.7 + + negative rho (up, down): 5.178E-04 0.000E+00 + + total cpu time spent up to now is 3235.4 secs + + total energy = -1463.08967373 Ry + estimated scf accuracy < 0.00011643 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.069E-04 0.000E+00 + + total cpu time spent up to now is 3258.0 secs + + total energy = -1463.08966084 Ry + estimated scf accuracy < 0.00005131 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.50E-08, avg # of iterations = 4.3 + + negative rho (up, down): 5.169E-04 0.000E+00 + + total cpu time spent up to now is 3284.2 secs + + total energy = -1463.08967040 Ry + estimated scf accuracy < 0.00000357 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.13E-09, avg # of iterations = 8.0 + + negative rho (up, down): 5.163E-04 0.000E+00 + + total cpu time spent up to now is 3313.6 secs + + total energy = -1463.08967126 Ry + estimated scf accuracy < 0.00000276 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.42E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.262E-04 0.000E+00 + + total cpu time spent up to now is 3336.2 secs + + total energy = -1463.08967098 Ry + estimated scf accuracy < 0.00000319 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.42E-09, avg # of iterations = 1.3 + + negative rho (up, down): 5.297E-04 0.000E+00 + + total cpu time spent up to now is 3359.3 secs + + total energy = -1463.08967100 Ry + estimated scf accuracy < 0.00000138 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.21E-09, avg # of iterations = 1.7 + + negative rho (up, down): 5.321E-04 0.000E+00 + + total cpu time spent up to now is 3382.5 secs + + total energy = -1463.08967087 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.41E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.290E-04 0.000E+00 + + total cpu time spent up to now is 3409.8 secs + + total energy = -1463.08967100 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.76E-11, avg # of iterations = 9.7 + + negative rho (up, down): 5.310E-04 0.000E+00 + + total cpu time spent up to now is 3443.8 secs + + total energy = -1463.08967102 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.76E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.373E-04 0.000E+00 + + total cpu time spent up to now is 3467.1 secs + + total energy = -1463.08967101 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.51E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.370E-04 0.000E+00 + + total cpu time spent up to now is 3497.3 secs + + total energy = -1463.08967101 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.41E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.378E-04 0.000E+00 + + total cpu time spent up to now is 3520.1 secs + + total energy = -1463.08967101 Ry + estimated scf accuracy < 6.5E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.71E-12, avg # of iterations = 2.7 + + negative rho (up, down): 5.439E-04 0.000E+00 + + total cpu time spent up to now is 3540.8 secs + + End of self-consistent calculation + + k = 0.0417 0.0417 0.0000 ( 48283 PWs) bands (ev): + + -16.8101 -10.5672 -9.2315 -9.0704 -9.0661 -8.0811 -8.0733 -7.7573 + -7.7505 -7.5850 -7.0920 -6.7733 -6.7728 -6.6171 -6.5927 -6.2897 + -5.6891 -5.6365 -5.5939 -5.3255 -5.3249 -4.7171 -4.6622 -4.3883 + -4.3247 -4.1714 -3.7165 -3.6879 -3.3277 -3.2878 -2.9931 -2.9672 + -2.5910 -2.5578 -2.4738 -2.3552 -2.3466 -2.1987 -2.1123 -2.0353 + -1.9772 -1.9362 -1.8208 -1.7790 -1.6547 -1.3372 -1.2806 -1.0983 + -0.9897 -0.9678 -0.7724 -0.6731 -0.6689 -0.5364 -0.5072 -0.4156 + -0.3914 -0.3709 -0.0442 0.0161 0.2028 0.3393 0.3780 0.4502 + 0.6872 0.7453 0.8292 0.8641 + + k = 0.0417 0.1250 0.0000 ( 48328 PWs) bands (ev): + + -16.8101 -10.3163 -9.8158 -8.9844 -8.8199 -8.4902 -8.3245 -7.8305 + -7.5094 -7.3387 -7.0248 -6.8564 -6.8382 -6.5346 -6.3541 -6.0462 + -5.5768 -5.3977 -5.3941 -5.3706 -4.9259 -4.4574 -4.4399 -4.1694 + -4.1357 -4.0844 -3.9636 -3.9413 -3.6253 -3.5074 -3.4665 -3.2318 + -3.0565 -3.0129 -2.8422 -2.7366 -2.4742 -2.3420 -2.3143 -2.1928 + -2.0648 -1.8909 -1.8248 -1.7896 -1.6301 -1.5873 -1.4888 -1.4060 + -1.2692 -1.1757 -1.0356 -0.7967 -0.5922 -0.4837 -0.2302 -0.2059 + -0.0581 0.0500 0.1240 0.2340 0.2836 0.2998 0.4790 0.6206 + 0.7334 0.9356 1.2286 1.4067 + + k = 0.1250 0.1250 0.0000 ( 48243 PWs) bands (ev): + + -16.8101 -10.0658 -9.5677 -9.5646 -9.0681 -8.7376 -8.2525 -8.2360 + -7.7534 -6.6223 -6.5998 -6.5979 -6.1777 -6.1334 -6.1048 -6.0589 + -5.6314 -5.3492 -5.3187 -5.1381 -5.1223 -4.8684 -4.8511 -4.6528 + -4.6477 -3.9094 -3.8819 -3.8580 -3.4737 -3.4615 -3.3874 -3.3755 + -3.3044 -3.2799 -3.2778 -2.9777 -2.8628 -2.8532 -2.3991 -2.2357 + -2.1850 -2.0528 -1.8152 -1.6739 -1.5851 -1.4076 -1.3778 -1.1881 + -1.1318 -1.0194 -0.9256 -0.8529 -0.4455 -0.3564 -0.2783 -0.1114 + 0.0214 0.1846 0.2831 0.4051 0.4184 0.4816 0.5446 0.7849 + 1.0128 1.0421 1.1701 1.2369 + + the Fermi energy is -0.0708 ev + +! total energy = -1463.08967100 Ry + total all-electron energy = -17633.076700 Ry + estimated scf accuracy < 9.0E-10 Ry + smearing contrib. (-TS) = -0.01339874 Ry + internal energy E=F+TS = -1463.07627226 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1629.61486714 Ry + hartree contribution = 843.46625754 Ry + xc contribution = -98.47054765 Ry + ewald contribution = 679.48952449 Ry + one-center paw contrib. = -1257.94663951 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.439E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00590378 + atom 2 type 1 force = 0.00000000 0.00052740 -0.00669472 + atom 3 type 1 force = 0.00000000 -0.00052740 -0.00669472 + atom 4 type 1 force = 0.00052740 0.00000000 -0.00669472 + atom 5 type 1 force = -0.00007003 -0.00007003 -0.00488910 + atom 6 type 1 force = -0.00007003 0.00007003 -0.00488910 + atom 7 type 1 force = -0.00052740 0.00000000 -0.00669472 + atom 8 type 1 force = 0.00007003 -0.00007003 -0.00488910 + atom 9 type 1 force = 0.00007003 0.00007003 -0.00488910 + atom 10 type 1 force = -0.00169191 -0.00169191 0.00543958 + atom 11 type 1 force = 0.00001599 0.00000000 0.00585121 + atom 12 type 1 force = -0.00169191 0.00169191 0.00543958 + atom 13 type 1 force = 0.00000000 0.00001599 0.00585121 + atom 14 type 1 force = 0.00000000 0.00000000 0.00694258 + atom 15 type 1 force = 0.00000000 -0.00001599 0.00585121 + atom 16 type 1 force = 0.00169191 -0.00169191 0.00543958 + atom 17 type 1 force = -0.00001599 0.00000000 0.00585121 + atom 18 type 1 force = 0.00169191 0.00169191 0.00543958 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00020280 + atom 20 type 1 force = 0.00000000 0.00004877 0.00011707 + atom 21 type 1 force = 0.00000000 -0.00004877 0.00011707 + atom 22 type 1 force = 0.00004877 0.00000000 0.00011707 + atom 23 type 1 force = 0.00005719 0.00005719 0.00009992 + atom 24 type 1 force = 0.00005719 -0.00005719 0.00009992 + atom 25 type 1 force = -0.00004877 0.00000000 0.00011707 + atom 26 type 1 force = -0.00005719 0.00005719 0.00009992 + atom 27 type 1 force = -0.00005719 -0.00005719 0.00009992 + atom 28 type 1 force = -0.00005816 -0.00005816 -0.00005857 + atom 29 type 1 force = 0.00003722 0.00000000 -0.00004876 + atom 30 type 1 force = -0.00005816 0.00005816 -0.00005857 + atom 31 type 1 force = 0.00000000 0.00003722 -0.00004876 + atom 32 type 1 force = 0.00000000 0.00000000 0.00009807 + atom 33 type 1 force = 0.00000000 -0.00003722 -0.00004876 + atom 34 type 1 force = 0.00005816 -0.00005816 -0.00005857 + atom 35 type 1 force = -0.00003722 0.00000000 -0.00004876 + atom 36 type 1 force = 0.00005816 0.00005816 -0.00005857 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00020057 + + Total force = 0.000527 Total SCF correction = 0.000039 + Energy error = 3.5E-05 Ry + Gradient error = 2.0E-04 Ry/Bohr + + bfgs converged in 10 scf cycles and 9 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.0896710035 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999959 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999921 0.0000000000 0 0 0 +Al 0.9999999959 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999959 0.9999999959 0.0000000000 0 0 0 +Al 0.9999999959 1.9999999921 0.0000000000 0 0 0 +Al 1.9999999921 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999921 0.9999999959 0.0000000000 0 0 0 +Al 1.9999999921 1.9999999921 0.0000000000 0 0 0 +Al 0.4999999980 0.4999999980 0.7071067662 0 0 0 +Al 0.4999999980 1.4999999941 0.7071067662 0 0 0 +Al 0.4999999980 2.4999999900 0.7071067662 0 0 0 +Al 1.4999999941 0.4999999980 0.7071067662 0 0 0 +Al 1.4999999941 1.4999999941 0.7071067662 0 0 0 +Al 1.4999999941 2.4999999900 0.7071067662 0 0 0 +Al 2.4999999900 0.4999999980 0.7071067662 0 0 0 +Al 2.4999999900 1.4999999941 0.7071067662 0 0 0 +Al 2.4999999900 2.4999999900 0.7071067662 0 0 0 +Al 0.0000000000 0.0000000000 1.4430722058 +Al 0.0000000000 1.0010684253 1.4412451807 +Al 0.0000000000 1.9989315627 1.4412451807 +Al 1.0010684253 0.0000000000 1.4412451807 +Al 0.9907765929 0.9907765929 1.4323895282 +Al 0.9907765929 2.0092233951 1.4323895282 +Al 1.9989315627 0.0000000000 1.4412451807 +Al 2.0092233951 0.9907765929 1.4323895282 +Al 2.0092233951 2.0092233951 1.4323895282 +Al 0.5029022149 0.5029022149 2.1714631221 +Al 0.4979013110 1.4999999941 2.1881964035 +Al 0.5029022149 2.4970977731 2.1714631221 +Al 1.4999999941 0.4979013110 2.1881964035 +Al 1.4999999941 1.4999999941 2.0616485943 +Al 1.4999999941 2.5020986770 2.1881964035 +Al 2.4970977731 0.5029022149 2.1714631221 +Al 2.5020986770 1.4999999941 2.1881964035 +Al 2.4970977731 2.4970977731 2.1714631221 +O 1.4999999976 1.4999999976 2.6497642181 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 14.09s CPU 15.64s WALL ( 1 calls) + electrons : 3162.81s CPU 3335.49s WALL ( 10 calls) + update_pot : 26.30s CPU 28.59s WALL ( 9 calls) + forces : 117.77s CPU 129.36s WALL ( 10 calls) + + Called by init_run: + wfcinit : 8.22s CPU 8.69s WALL ( 1 calls) + potinit : 2.60s CPU 2.87s WALL ( 1 calls) + hinit0 : 0.83s CPU 0.92s WALL ( 1 calls) + + Called by electrons: + c_bands : 1719.67s CPU 1737.64s WALL ( 127 calls) + sum_band : 526.35s CPU 599.41s WALL ( 127 calls) + v_of_rho : 123.11s CPU 139.99s WALL ( 128 calls) + newd : 242.31s CPU 305.06s WALL ( 128 calls) + PAW_pot : 216.86s CPU 216.99s WALL ( 137 calls) + mix_rho : 377.52s CPU 384.64s WALL ( 127 calls) + + Called by c_bands: + init_us_2 : 51.41s CPU 53.98s WALL ( 264 calls) + cegterg : 1563.25s CPU 1579.06s WALL ( 127 calls) + + Called by *egterg: + cdiaghg : 3.82s CPU 3.85s WALL ( 847 calls) + h_psi : 1167.44s CPU 1175.36s WALL ( 866 calls) + s_psi : 216.66s CPU 217.02s WALL ( 866 calls) + g_psi : 2.92s CPU 2.94s WALL ( 738 calls) + + Called by h_psi: + h_psi:calbec : 189.90s CPU 192.28s WALL ( 866 calls) + vloc_psi : 757.32s CPU 758.44s WALL ( 866 calls) + add_vuspsi : 216.25s CPU 216.63s WALL ( 866 calls) + + General routines + calbec : 270.34s CPU 273.55s WALL ( 1042 calls) + fft : 56.16s CPU 56.25s WALL ( 1772 calls) + ffts : 126.55s CPU 126.74s WALL ( 13285 calls) + fftw : 650.74s CPU 651.23s WALL ( 58124 calls) + interpolate : 7.34s CPU 7.44s WALL ( 128 calls) + + Parallel routines + + PWSCF : 56m 0.72s CPU 59m14.78s WALL + + + This run was terminated on: 14:14:22 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_661110 b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_661110 new file mode 100644 index 0000000..7f64e2f --- /dev/null +++ b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_661110 @@ -0,0 +1,3455 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 14:35:44 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 12 processors + + MPI processes distributed on 1 nodes + 25306 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 6 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 3332 1670 442 546072 193176 26812 + Max 3333 1671 443 546077 193177 26819 + Sum 6665 3341 885 1092149 386353 53631 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4430722 ) + 20 Al tau( 20) = ( 0.0000000 1.0010684 1.4412452 ) + 21 Al tau( 21) = ( 0.0000000 1.9989316 1.4412452 ) + 22 Al tau( 22) = ( 1.0010684 0.0000000 1.4412452 ) + 23 Al tau( 23) = ( 0.9907766 0.9907766 1.4323895 ) + 24 Al tau( 24) = ( 0.9907766 2.0092234 1.4323895 ) + 25 Al tau( 25) = ( 1.9989316 0.0000000 1.4412452 ) + 26 Al tau( 26) = ( 2.0092234 0.9907766 1.4323895 ) + 27 Al tau( 27) = ( 2.0092234 2.0092234 1.4323895 ) + 28 Al tau( 28) = ( 0.5029022 0.5029022 2.1714631 ) + 29 Al tau( 29) = ( 0.4979013 1.5000000 2.1881964 ) + 30 Al tau( 30) = ( 0.5029022 2.4970978 2.1714631 ) + 31 Al tau( 31) = ( 1.5000000 0.4979013 2.1881964 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.0616486 ) + 33 Al tau( 33) = ( 1.5000000 2.5020987 2.1881964 ) + 34 Al tau( 34) = ( 2.4970978 0.5029022 2.1714631 ) + 35 Al tau( 35) = ( 2.5020987 1.5000000 2.1881964 ) + 36 Al tau( 36) = ( 2.4970978 2.4970978 2.1714631 ) + 37 O tau( 37) = ( 1.5000000 1.5000000 2.6497642 ) + + number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0277778 0.0277778 0.0000000), wk = 0.2222222 + k( 2) = ( 0.0277778 0.0833333 0.0000000), wk = 0.4444444 + k( 3) = ( 0.0277778 0.1388889 0.0000000), wk = 0.4444444 + k( 4) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222 + k( 5) = ( 0.0833333 0.1388889 0.0000000), wk = 0.4444444 + k( 6) = ( 0.1388889 0.1388889 0.0000000), wk = 0.2222222 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 999.53 MB + + Estimated total dynamical RAM > 10.41 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.439E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 9.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 3 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 22.3 + + negative rho (up, down): 4.190E-04 0.000E+00 + + total cpu time spent up to now is 55.2 secs + + total energy = -1463.09371129 Ry + estimated scf accuracy < 0.00176903 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.55E-06, avg # of iterations = 11.7 + + negative rho (up, down): 1.784E-04 0.000E+00 + + total cpu time spent up to now is 73.2 secs + + total energy = -1463.09369681 Ry + estimated scf accuracy < 0.00084423 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.41E-07, avg # of iterations = 4.2 + + negative rho (up, down): 2.014E-04 0.000E+00 + + total cpu time spent up to now is 87.7 secs + + total energy = -1463.09383922 Ry + estimated scf accuracy < 0.00007400 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.49E-08, avg # of iterations = 5.8 + + negative rho (up, down): 2.118E-04 0.000E+00 + + total cpu time spent up to now is 103.5 secs + + total energy = -1463.09385250 Ry + estimated scf accuracy < 0.00000921 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.08E-09, avg # of iterations = 7.7 + + negative rho (up, down): 2.062E-04 0.000E+00 + + total cpu time spent up to now is 121.7 secs + + total energy = -1463.09385457 Ry + estimated scf accuracy < 0.00001484 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.08E-09, avg # of iterations = 2.0 + + negative rho (up, down): 2.502E-04 0.000E+00 + + total cpu time spent up to now is 134.8 secs + + total energy = -1463.09385556 Ry + estimated scf accuracy < 0.00000449 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.94E-09, avg # of iterations = 4.0 + + negative rho (up, down): 4.012E-04 0.000E+00 + + total cpu time spent up to now is 149.3 secs + + total energy = -1463.09385813 Ry + estimated scf accuracy < 0.00000066 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.82E-10, avg # of iterations = 9.3 + + negative rho (up, down): 4.699E-04 0.000E+00 + + total cpu time spent up to now is 166.4 secs + + total energy = -1463.09385856 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.17E-10, avg # of iterations = 6.8 + + negative rho (up, down): 4.907E-04 0.000E+00 + + total cpu time spent up to now is 183.6 secs + + total energy = -1463.09385855 Ry + estimated scf accuracy < 0.00000041 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.17E-10, avg # of iterations = 3.3 + + negative rho (up, down): 5.434E-04 0.000E+00 + + total cpu time spent up to now is 196.2 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8131 -10.5749 -9.2508 -8.9125 -8.9077 -8.2526 -8.2451 -7.6132 + -7.6079 -7.2654 -7.1155 -6.9563 -6.9455 -6.6243 -6.5997 -5.9880 + -5.9629 -5.5468 -5.4638 -5.3437 -5.3424 -4.8984 -4.8235 -4.7114 + -4.3263 -3.9159 -3.4076 -3.3932 -3.3267 -3.3029 -2.8719 -2.8681 + -2.7929 -2.4130 -2.2921 -2.2777 -2.1725 -2.1358 -2.0861 -2.0600 + -1.9788 -1.9418 -1.8133 -1.7923 -1.6304 -1.4379 -1.1462 -1.0452 + -0.9136 -0.8624 -0.7108 -0.6687 -0.5849 -0.5267 -0.4916 -0.3904 + -0.2884 -0.2286 0.0170 0.0421 0.0819 0.2137 0.2865 0.3095 + 0.3945 0.4588 0.6744 0.9201 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8131 -10.4633 -9.4630 -9.1408 -8.7998 -8.1556 -8.1381 -7.8109 + -7.5037 -7.4801 -7.1553 -7.0056 -6.8438 -6.5236 -6.2028 -6.0318 + -5.8787 -5.8553 -5.3903 -5.2156 -4.7598 -4.6063 -4.5595 -4.4577 + -4.2410 -4.1094 -3.9718 -3.8124 -3.3426 -3.3219 -3.2820 -3.0185 + -2.8364 -2.6276 -2.5065 -2.4451 -2.3881 -2.2435 -2.0935 -2.0284 + -1.9881 -1.9312 -1.8101 -1.7506 -1.6803 -1.3922 -1.2696 -1.2294 + -1.2078 -1.0892 -0.9969 -0.9297 -0.7613 -0.6813 -0.4613 -0.2731 + -0.1024 0.0137 0.0245 0.2689 0.3181 0.4438 0.5475 0.6369 + 0.7123 0.8811 1.0294 1.0556 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8131 -10.2404 -9.9067 -8.9217 -8.5918 -8.5791 -8.2494 -7.9197 + -7.5913 -7.2845 -6.9628 -6.7908 -6.6365 -6.6075 -6.4507 -6.3028 + -5.6430 -5.3313 -5.1817 -5.0025 -4.8667 -4.5467 -4.3812 -4.3730 + -4.2446 -4.0668 -4.0223 -3.7697 -3.6831 -3.4515 -3.3189 -3.1399 + -3.0856 -2.8894 -2.7677 -2.6491 -2.5533 -2.3269 -2.2639 -2.2137 + -2.0085 -1.8543 -1.8128 -1.7747 -1.7439 -1.6281 -1.5328 -1.4841 + -1.4204 -1.1985 -1.0738 -0.8635 -0.6134 -0.5679 -0.3129 -0.2407 + -0.0387 -0.0267 0.1768 0.3628 0.4506 0.5448 0.6323 0.6717 + 0.7574 1.0619 1.2277 1.4829 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8131 -10.3518 -9.3540 -9.3503 -9.0309 -8.3592 -8.0527 -8.0382 + -7.3783 -7.3674 -7.0709 -6.8888 -6.4085 -6.3826 -6.1059 -6.0863 + -5.9805 -5.8585 -5.1342 -5.1300 -4.9692 -4.4799 -4.4647 -4.4387 + -4.1514 -4.0409 -3.9932 -3.5333 -3.5045 -3.3183 -3.2710 -3.2450 + -3.2085 -3.1695 -3.1035 -3.1019 -2.5522 -2.2903 -2.2667 -2.2080 + -2.2040 -1.8500 -1.7887 -1.6731 -1.4491 -1.2621 -1.0528 -1.0086 + -0.9716 -0.8245 -0.7363 -0.7210 -0.7163 -0.6485 -0.5935 -0.3932 + -0.3152 -0.1702 0.0554 0.1298 0.3283 0.5714 0.6032 0.6156 + 0.7739 0.8865 1.0572 1.1131 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8131 -10.1291 -9.7956 -9.1309 -8.8121 -8.7993 -8.4821 -7.8274 + -7.5012 -7.1550 -6.8288 -6.6841 -6.5016 -6.3524 -5.8803 -5.7097 + -5.5629 -5.5328 -5.5293 -5.3844 -5.2196 -4.5837 -4.2851 -4.2754 + -4.2312 -3.9502 -3.9243 -3.8270 -3.6581 -3.6096 -3.5135 -3.3488 + -3.2197 -3.0643 -3.0012 -2.8135 -2.7970 -2.6865 -2.5100 -2.4029 + -2.3393 -1.9591 -1.8184 -1.7614 -1.5463 -1.4641 -1.2832 -1.1090 + -1.0722 -0.7553 -0.6543 -0.6022 -0.4897 -0.4317 -0.4013 -0.3312 + -0.2559 -0.0130 0.0523 0.4016 0.4555 0.6801 0.7110 0.7576 + 0.7909 0.9220 0.9878 1.1708 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8131 -9.9067 -9.5751 -9.5722 -9.2413 -8.5929 -8.2727 -8.2545 + -7.9357 -6.4744 -6.2933 -6.2798 -6.1975 -6.0850 -5.9733 -5.9495 + -5.7982 -5.3415 -5.3063 -5.0221 -5.0131 -5.0044 -4.9859 -4.6934 + -4.6883 -4.0766 -4.0582 -3.7975 -3.7226 -3.7214 -3.4970 -3.3509 + -3.1465 -3.0776 -2.9879 -2.8913 -2.7394 -2.7223 -2.4029 -2.3466 + -2.1602 -1.9907 -1.8357 -1.7372 -1.5955 -1.5842 -1.3301 -1.2130 + -1.2082 -1.0323 -0.9472 -0.9124 -0.6041 -0.3906 -0.1984 -0.0476 + 0.2359 0.2680 0.3177 0.6012 0.6781 0.7226 0.7571 0.8048 + 0.8750 0.9300 0.9609 1.0767 + + the Fermi energy is -0.0833 ev + +! total energy = -1463.09385863 Ry + total all-electron energy = -17633.080888 Ry + estimated scf accuracy < 7.4E-09 Ry + smearing contrib. (-TS) = 0.00423895 Ry + internal energy E=F+TS = -1463.09809758 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1629.77292805 Ry + hartree contribution = 843.60211659 Ry + xc contribution = -98.47148540 Ry + ewald contribution = 679.48952451 Ry + one-center paw contrib. = -1257.94532523 Ry + + convergence has been achieved in 10 iterations + + negative rho (up, down): 5.434E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00417757 + atom 2 type 1 force = 0.00000000 0.00040459 -0.00475421 + atom 3 type 1 force = 0.00000000 -0.00040459 -0.00475421 + atom 4 type 1 force = 0.00040459 0.00000000 -0.00475421 + atom 5 type 1 force = -0.00020256 -0.00020256 -0.00355847 + atom 6 type 1 force = -0.00020256 0.00020256 -0.00355847 + atom 7 type 1 force = -0.00040459 0.00000000 -0.00475421 + atom 8 type 1 force = 0.00020256 -0.00020256 -0.00355847 + atom 9 type 1 force = 0.00020256 0.00020256 -0.00355847 + atom 10 type 1 force = -0.00181441 -0.00181441 0.00658063 + atom 11 type 1 force = -0.00056480 0.00000000 0.00683994 + atom 12 type 1 force = -0.00181441 0.00181441 0.00658063 + atom 13 type 1 force = 0.00000000 -0.00056480 0.00683994 + atom 14 type 1 force = 0.00000000 0.00000000 0.00820752 + atom 15 type 1 force = 0.00000000 0.00056480 0.00683994 + atom 16 type 1 force = 0.00181441 -0.00181441 0.00658063 + atom 17 type 1 force = 0.00056480 0.00000000 0.00683994 + atom 18 type 1 force = 0.00181441 0.00181441 0.00658063 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00200019 + atom 20 type 1 force = 0.00000000 -0.00023555 -0.00143900 + atom 21 type 1 force = 0.00000000 0.00023555 -0.00143900 + atom 22 type 1 force = -0.00023555 0.00000000 -0.00143900 + atom 23 type 1 force = 0.00013401 0.00013401 -0.00108059 + atom 24 type 1 force = 0.00013401 -0.00013401 -0.00108059 + atom 25 type 1 force = 0.00023555 0.00000000 -0.00143900 + atom 26 type 1 force = -0.00013401 0.00013401 -0.00108059 + atom 27 type 1 force = -0.00013401 -0.00013401 -0.00108059 + atom 28 type 1 force = -0.00036140 -0.00036140 -0.00138557 + atom 29 type 1 force = 0.00023988 0.00000000 -0.00150602 + atom 30 type 1 force = -0.00036140 0.00036140 -0.00138557 + atom 31 type 1 force = 0.00000000 0.00023988 -0.00150602 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00138190 + atom 33 type 1 force = 0.00000000 -0.00023988 -0.00150602 + atom 34 type 1 force = 0.00036140 -0.00036140 -0.00138557 + atom 35 type 1 force = -0.00023988 0.00000000 -0.00150602 + atom 36 type 1 force = 0.00036140 0.00036140 -0.00138557 + atom 37 type 2 force = 0.00000000 0.00000000 0.00056525 + + Total force = 0.006130 Total SCF correction = 0.000062 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 2.0E-03 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1463.0938586332 Ry + + new trust radius = 0.0020001861 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999959 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999921 0.0000000000 0 0 0 +Al 0.9999999959 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999959 0.9999999959 0.0000000000 0 0 0 +Al 0.9999999959 1.9999999921 0.0000000000 0 0 0 +Al 1.9999999921 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999921 0.9999999959 0.0000000000 0 0 0 +Al 1.9999999921 1.9999999921 0.0000000000 0 0 0 +Al 0.4999999980 0.4999999980 0.7071067662 0 0 0 +Al 0.4999999980 1.4999999941 0.7071067662 0 0 0 +Al 0.4999999980 2.4999999900 0.7071067662 0 0 0 +Al 1.4999999941 0.4999999980 0.7071067662 0 0 0 +Al 1.4999999941 1.4999999941 0.7071067662 0 0 0 +Al 1.4999999941 2.4999999900 0.7071067662 0 0 0 +Al 2.4999999900 0.4999999980 0.7071067662 0 0 0 +Al 2.4999999900 1.4999999941 0.7071067662 0 0 0 +Al 2.4999999900 2.4999999900 0.7071067662 0 0 0 +Al 0.0000000000 0.0000000000 1.4427014173 +Al 0.0000000000 1.0010247596 1.4409784240 +Al 0.0000000000 1.9989752284 1.4409784240 +Al 1.0010247596 0.0000000000 1.4409784240 +Al 0.9908014348 0.9908014348 1.4321892118 +Al 0.9908014348 2.0091985532 1.4321892118 +Al 1.9989752284 0.0000000000 1.4409784240 +Al 2.0091985532 0.9908014348 1.4321892118 +Al 2.0091985532 2.0091985532 1.4321892118 +Al 0.5028352196 0.5028352196 2.1712062687 +Al 0.4979457801 1.4999999941 2.1879172221 +Al 0.5028352196 2.4971647684 2.1712062687 +Al 1.4999999941 0.4979457801 2.1879172221 +Al 1.4999999941 1.4999999941 2.0613924210 +Al 1.4999999941 2.5020542079 2.1879172221 +Al 2.4971647684 0.5028352196 2.1712062687 +Al 2.5020542079 1.4999999941 2.1879172221 +Al 2.4971647684 2.4971647684 2.1712062687 +O 1.4999999976 1.4999999976 2.6498690018 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.439E-04 0.000E+00 + + total cpu time spent up to now is 207.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.23E-09, avg # of iterations = 6.7 + + negative rho (up, down): 5.458E-04 0.000E+00 + + total cpu time spent up to now is 237.5 secs + + total energy = -1463.09389434 Ry + estimated scf accuracy < 0.00000674 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.91E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.463E-04 0.000E+00 + + total cpu time spent up to now is 250.5 secs + + total energy = -1463.09389457 Ry + estimated scf accuracy < 0.00000135 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-09, avg # of iterations = 1.7 + + negative rho (up, down): 5.460E-04 0.000E+00 + + total cpu time spent up to now is 263.5 secs + + total energy = -1463.09389456 Ry + estimated scf accuracy < 0.00000035 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.08E-10, avg # of iterations = 4.8 + + negative rho (up, down): 5.433E-04 0.000E+00 + + total cpu time spent up to now is 277.4 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8096 -10.5759 -9.2509 -8.9136 -8.9086 -8.2537 -8.2459 -7.6130 + -7.6081 -7.2664 -7.1159 -6.9561 -6.9457 -6.6252 -6.6008 -5.9880 + -5.9639 -5.5470 -5.4643 -5.3438 -5.3424 -4.8985 -4.8240 -4.7114 + -4.3260 -3.9163 -3.4085 -3.3939 -3.3271 -3.3031 -2.8715 -2.8675 + -2.7926 -2.4127 -2.2912 -2.2772 -2.1724 -2.1367 -2.0872 -2.0597 + -1.9794 -1.9427 -1.8137 -1.7919 -1.6299 -1.4371 -1.1472 -1.0449 + -0.9137 -0.8623 -0.7106 -0.6688 -0.5849 -0.5264 -0.4914 -0.3913 + -0.2881 -0.2284 0.0169 0.0423 0.0821 0.2133 0.2860 0.3094 + 0.3937 0.4580 0.6743 0.9201 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8096 -10.4643 -9.4640 -9.1409 -8.8008 -8.1558 -8.1390 -7.8119 + -7.5038 -7.4809 -7.1563 -7.0060 -6.8438 -6.5237 -6.2028 -6.0322 + -5.8787 -5.8563 -5.3906 -5.2166 -4.7601 -4.6063 -4.5605 -4.4580 + -4.2408 -4.1097 -3.9718 -3.8128 -3.3423 -3.3218 -3.2829 -3.0195 + -2.8359 -2.6275 -2.5067 -2.4449 -2.3886 -2.2428 -2.0930 -2.0290 + -1.9884 -1.9311 -1.8096 -1.7503 -1.6802 -1.3916 -1.2695 -1.2296 + -1.2086 -1.0891 -0.9966 -0.9294 -0.7622 -0.6813 -0.4611 -0.2728 + -0.1034 0.0137 0.0244 0.2686 0.3184 0.4438 0.5475 0.6373 + 0.7122 0.8809 1.0290 1.0553 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8096 -10.2414 -9.9077 -8.9217 -8.5920 -8.5800 -8.2504 -7.9207 + -7.5923 -7.2846 -6.9628 -6.7912 -6.6367 -6.6084 -6.4511 -6.3028 + -5.6440 -5.3312 -5.1821 -5.0035 -4.8671 -4.5470 -4.3812 -4.3739 + -4.2448 -4.0676 -4.0222 -3.7695 -3.6829 -3.4524 -3.3191 -3.1399 + -3.0865 -2.8892 -2.7685 -2.6487 -2.5527 -2.3260 -2.2639 -2.2132 + -2.0080 -1.8542 -1.8134 -1.7745 -1.7438 -1.6277 -1.5337 -1.4840 + -1.4200 -1.1981 -1.0737 -0.8634 -0.6135 -0.5679 -0.3129 -0.2405 + -0.0387 -0.0268 0.1770 0.3626 0.4509 0.5450 0.6313 0.6707 + 0.7574 1.0621 1.2278 1.4827 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8096 -10.3528 -9.3552 -9.3512 -9.0309 -8.3602 -8.0525 -8.0385 + -7.3794 -7.3683 -7.0709 -6.8893 -6.4094 -6.3837 -6.1060 -6.0861 + -5.9807 -5.8592 -5.1341 -5.1301 -4.9696 -4.4809 -4.4656 -4.4397 + -4.1511 -4.0410 -3.9935 -3.5343 -3.5053 -3.3176 -3.2709 -3.2448 + -3.2085 -3.1694 -3.1037 -3.1021 -2.5513 -2.2903 -2.2666 -2.2072 + -2.2048 -1.8487 -1.7883 -1.6722 -1.4491 -1.2622 -1.0530 -1.0085 + -0.9714 -0.8251 -0.7366 -0.7208 -0.7169 -0.6496 -0.5935 -0.3935 + -0.3162 -0.1701 0.0555 0.1300 0.3285 0.5714 0.6032 0.6154 + 0.7744 0.8866 1.0568 1.1125 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8096 -10.1301 -9.7966 -9.1319 -8.8122 -8.8002 -8.4822 -7.8274 + -7.5012 -7.1560 -6.8298 -6.6845 -6.5026 -6.3527 -5.8804 -5.7101 + -5.5632 -5.5337 -5.5300 -5.3847 -5.2196 -4.5847 -4.2851 -4.2755 + -4.2319 -3.9501 -3.9251 -3.8272 -3.6591 -3.6094 -3.5138 -3.3486 + -3.2198 -3.0639 -3.0012 -2.8133 -2.7976 -2.6865 -2.5097 -2.4025 + -2.3393 -1.9586 -1.8178 -1.7606 -1.5460 -1.4639 -1.2830 -1.1090 + -1.0721 -0.7551 -0.6543 -0.6020 -0.4905 -0.4325 -0.4018 -0.3312 + -0.2566 -0.0128 0.0524 0.4008 0.4552 0.6800 0.7110 0.7570 + 0.7907 0.9221 0.9877 1.1711 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8096 -9.9077 -9.5763 -9.5731 -9.2423 -8.5929 -8.2726 -8.2548 + -7.9358 -6.4748 -6.2945 -6.2806 -6.1977 -6.0856 -5.9742 -5.9506 + -5.7986 -5.3424 -5.3073 -5.0225 -5.0139 -5.0044 -4.9865 -4.6934 + -4.6882 -4.0764 -4.0582 -3.7973 -3.7225 -3.7211 -3.4964 -3.3507 + -3.1461 -3.0776 -2.9879 -2.8922 -2.7394 -2.7226 -2.4038 -2.3460 + -2.1600 -1.9901 -1.8359 -1.7374 -1.5954 -1.5838 -1.3300 -1.2128 + -1.2081 -1.0331 -0.9470 -0.9119 -0.6046 -0.3906 -0.1978 -0.0473 + 0.2361 0.2684 0.3176 0.6012 0.6777 0.7219 0.7571 0.8042 + 0.8739 0.9304 0.9607 1.0766 + + the Fermi energy is -0.0834 ev + +! total energy = -1463.09389461 Ry + total all-electron energy = -17633.080924 Ry + estimated scf accuracy < 0.00000005 Ry + smearing contrib. (-TS) = 0.00428785 Ry + internal energy E=F+TS = -1463.09818247 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1629.95807303 Ry + hartree contribution = 843.69109088 Ry + xc contribution = -98.47214675 Ry + ewald contribution = 679.58642023 Ry + one-center paw contrib. = -1257.94547379 Ry + + convergence has been achieved in 4 iterations + + negative rho (up, down): 5.433E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00417743 + atom 2 type 1 force = 0.00000000 0.00040194 -0.00475231 + atom 3 type 1 force = 0.00000000 -0.00040194 -0.00475231 + atom 4 type 1 force = 0.00040194 0.00000000 -0.00475231 + atom 5 type 1 force = -0.00020310 -0.00020310 -0.00355638 + atom 6 type 1 force = -0.00020310 0.00020310 -0.00355638 + atom 7 type 1 force = -0.00040194 0.00000000 -0.00475231 + atom 8 type 1 force = 0.00020310 -0.00020310 -0.00355638 + atom 9 type 1 force = 0.00020310 0.00020310 -0.00355638 + atom 10 type 1 force = -0.00180921 -0.00180921 0.00651828 + atom 11 type 1 force = -0.00056194 0.00000000 0.00679179 + atom 12 type 1 force = -0.00180921 0.00180921 0.00651828 + atom 13 type 1 force = 0.00000000 -0.00056194 0.00679179 + atom 14 type 1 force = 0.00000000 0.00000000 0.00815729 + atom 15 type 1 force = 0.00000000 0.00056194 0.00679179 + atom 16 type 1 force = 0.00180921 -0.00180921 0.00651828 + atom 17 type 1 force = 0.00056194 0.00000000 0.00679179 + atom 18 type 1 force = 0.00180921 0.00180921 0.00651828 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00192575 + atom 20 type 1 force = 0.00000000 -0.00020808 -0.00137606 + atom 21 type 1 force = 0.00000000 0.00020808 -0.00137606 + atom 22 type 1 force = -0.00020808 0.00000000 -0.00137606 + atom 23 type 1 force = 0.00011435 0.00011435 -0.00104553 + atom 24 type 1 force = 0.00011435 -0.00011435 -0.00104553 + atom 25 type 1 force = 0.00020808 0.00000000 -0.00137606 + atom 26 type 1 force = -0.00011435 0.00011435 -0.00104553 + atom 27 type 1 force = -0.00011435 -0.00011435 -0.00104553 + atom 28 type 1 force = -0.00034003 -0.00034003 -0.00138663 + atom 29 type 1 force = 0.00022085 0.00000000 -0.00149050 + atom 30 type 1 force = -0.00034003 0.00034003 -0.00138663 + atom 31 type 1 force = 0.00000000 0.00022085 -0.00149050 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00024920 + atom 33 type 1 force = 0.00000000 -0.00022085 -0.00149050 + atom 34 type 1 force = 0.00034003 -0.00034003 -0.00138663 + atom 35 type 1 force = -0.00022085 0.00000000 -0.00149050 + atom 36 type 1 force = 0.00034003 0.00034003 -0.00138663 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00061554 + + Total force = 0.005837 Total SCF correction = 0.000223 + Energy error = 3.6E-05 Ry + Gradient error = 1.9E-03 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1463.0938586332 Ry + energy new = -1463.0938946144 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.872 + new trust radius = 0.0022002047 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999959 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999921 0.0000000000 0 0 0 +Al 0.9999999959 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999959 0.9999999959 0.0000000000 0 0 0 +Al 0.9999999959 1.9999999921 0.0000000000 0 0 0 +Al 1.9999999921 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999921 0.9999999959 0.0000000000 0 0 0 +Al 1.9999999921 1.9999999921 0.0000000000 0 0 0 +Al 0.4999999980 0.4999999980 0.7071067662 0 0 0 +Al 0.4999999980 1.4999999941 0.7071067662 0 0 0 +Al 0.4999999980 2.4999999900 0.7071067662 0 0 0 +Al 1.4999999941 0.4999999980 0.7071067662 0 0 0 +Al 1.4999999941 1.4999999941 0.7071067662 0 0 0 +Al 1.4999999941 2.4999999900 0.7071067662 0 0 0 +Al 2.4999999900 0.4999999980 0.7071067662 0 0 0 +Al 2.4999999900 1.4999999941 0.7071067662 0 0 0 +Al 2.4999999900 2.4999999900 0.7071067662 0 0 0 +Al 0.0000000000 0.0000000000 1.4422935499 +Al 0.0000000000 1.0009792947 1.4406862798 +Al 0.0000000000 1.9990206933 1.4406862798 +Al 1.0009792947 0.0000000000 1.4406862798 +Al 0.9908267477 0.9908267477 1.4319681565 +Al 0.9908267477 2.0091732403 1.4319681565 +Al 1.9990206933 0.0000000000 1.4406862798 +Al 2.0091732403 0.9908267477 1.4319681565 +Al 2.0091732403 2.0091732403 1.4319681565 +Al 0.5027626114 0.5027626114 2.1709165084 +Al 0.4979933088 1.4999999941 2.1876045616 +Al 0.5027626114 2.4972373766 2.1709165084 +Al 1.4999999941 0.4979933088 2.1876045616 +Al 1.4999999941 1.4999999941 2.0612590134 +Al 1.4999999941 2.5020066792 2.1876045616 +Al 2.4972373766 0.5027626114 2.1709165084 +Al 2.5020066792 1.4999999941 2.1876045616 +Al 2.4972373766 2.4972373766 2.1709165084 +O 1.4999999976 1.4999999976 2.6498251119 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.440E-04 0.000E+00 + + total cpu time spent up to now is 288.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.05E-10, avg # of iterations = 10.2 + + negative rho (up, down): 5.391E-04 0.000E+00 + + total cpu time spent up to now is 320.7 secs + + total energy = -1463.09393261 Ry + estimated scf accuracy < 0.00000994 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.72E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.281E-04 0.000E+00 + + total cpu time spent up to now is 333.0 secs + + total energy = -1463.09393203 Ry + estimated scf accuracy < 0.00000365 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.20E-09, avg # of iterations = 3.0 + + negative rho (up, down): 5.271E-04 0.000E+00 + + total cpu time spent up to now is 346.8 secs + + total energy = -1463.09393252 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.93E-11, avg # of iterations = 9.5 + + negative rho (up, down): 5.290E-04 0.000E+00 + + total cpu time spent up to now is 368.7 secs + + total energy = -1463.09393253 Ry + estimated scf accuracy < 0.00000023 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.93E-11, avg # of iterations = 4.2 + + negative rho (up, down): 5.303E-04 0.000E+00 + + total cpu time spent up to now is 384.2 secs + + total energy = -1463.09393254 Ry + estimated scf accuracy < 5.6E-09 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.92E-12, avg # of iterations = 6.0 + + negative rho (up, down): 5.307E-04 0.000E+00 + + total cpu time spent up to now is 401.0 secs + + total energy = -1463.09393254 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.92E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.361E-04 0.000E+00 + + total cpu time spent up to now is 413.5 secs + + total energy = -1463.09393254 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.92E-12, avg # of iterations = 2.5 + + negative rho (up, down): 5.433E-04 0.000E+00 + + total cpu time spent up to now is 425.7 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8090 -10.5775 -9.2511 -8.9153 -8.9101 -8.2554 -8.2474 -7.6131 + -7.6085 -7.2680 -7.1165 -6.9562 -6.9462 -6.6267 -6.6025 -5.9883 + -5.9655 -5.5475 -5.4651 -5.3442 -5.3425 -4.8990 -4.8250 -4.7116 + -4.3258 -3.9170 -3.4099 -3.3952 -3.3281 -3.3037 -2.8715 -2.8671 + -2.7930 -2.4128 -2.2908 -2.2772 -2.1725 -2.1380 -2.0888 -2.0596 + -1.9808 -1.9441 -1.8149 -1.7923 -1.6303 -1.4370 -1.1488 -1.0447 + -0.9140 -0.8625 -0.7107 -0.6691 -0.5851 -0.5261 -0.4914 -0.3927 + -0.2880 -0.2285 0.0165 0.0423 0.0821 0.2126 0.2850 0.3090 + 0.3924 0.4566 0.6739 0.9199 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8090 -10.4659 -9.4655 -9.1411 -8.8024 -8.1562 -8.1404 -7.8134 + -7.5043 -7.4823 -7.1579 -7.0067 -6.8441 -6.5239 -6.2031 -6.0328 + -5.8790 -5.8579 -5.3913 -5.2182 -4.7608 -4.6065 -4.5620 -4.4585 + -4.2408 -4.1103 -3.9720 -3.8135 -3.3423 -3.3219 -3.2842 -3.0210 + -2.8359 -2.6279 -2.5077 -2.4456 -2.3897 -2.2430 -2.0930 -2.0299 + -1.9889 -1.9312 -1.8096 -1.7505 -1.6802 -1.3917 -1.2697 -1.2301 + -1.2100 -1.0891 -0.9966 -0.9294 -0.7636 -0.6817 -0.4613 -0.2728 + -0.1049 0.0134 0.0241 0.2682 0.3186 0.4436 0.5473 0.6375 + 0.7120 0.8805 1.0282 1.0547 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8089 -10.2430 -9.9093 -8.9220 -8.5923 -8.5815 -8.2520 -7.9223 + -7.5939 -7.2848 -6.9630 -6.7919 -6.6371 -6.6098 -6.4517 -6.3031 + -5.6456 -5.3314 -5.1828 -5.0051 -4.8677 -4.5477 -4.3814 -4.3755 + -4.2454 -4.0690 -4.0223 -3.7697 -3.6828 -3.4540 -3.3196 -3.1401 + -3.0879 -2.8895 -2.7699 -2.6487 -2.5528 -2.3260 -2.2641 -2.2133 + -2.0080 -1.8546 -1.8146 -1.7746 -1.7439 -1.6278 -1.5351 -1.4840 + -1.4201 -1.1984 -1.0740 -0.8637 -0.6139 -0.5682 -0.3130 -0.2406 + -0.0389 -0.0270 0.1771 0.3622 0.4510 0.5450 0.6297 0.6692 + 0.7571 1.0622 1.2277 1.4822 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8089 -10.3544 -9.3569 -9.3526 -9.0312 -8.3618 -8.0526 -8.0389 + -7.3811 -7.3698 -7.0711 -6.8900 -6.4109 -6.3853 -6.1064 -6.0862 + -5.9812 -5.8602 -5.1343 -5.1305 -4.9702 -4.4825 -4.4671 -4.4414 + -4.1510 -4.0415 -3.9942 -3.5359 -3.5068 -3.3173 -3.2711 -3.2449 + -3.2087 -3.1694 -3.1042 -3.1027 -2.5513 -2.2905 -2.2667 -2.2072 + -2.2062 -1.8487 -1.7881 -1.6723 -1.4492 -1.2626 -1.0535 -1.0085 + -0.9714 -0.8261 -0.7372 -0.7208 -0.7180 -0.6513 -0.5940 -0.3942 + -0.3177 -0.1703 0.0553 0.1299 0.3283 0.5713 0.6030 0.6150 + 0.7747 0.8864 1.0560 1.1117 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8089 -10.1317 -9.7982 -9.1335 -8.8125 -8.8017 -8.4824 -7.8277 + -7.5014 -7.1576 -6.8314 -6.6852 -6.5042 -6.3534 -5.8806 -5.7109 + -5.5639 -5.5353 -5.5313 -5.3854 -5.2198 -4.5863 -4.2854 -4.2760 + -4.2331 -3.9502 -3.9263 -3.8278 -3.6605 -3.6093 -3.5145 -3.3488 + -3.2204 -3.0639 -3.0012 -2.8136 -2.7987 -2.6866 -2.5099 -2.4028 + -2.3398 -1.9588 -1.8181 -1.7608 -1.5459 -1.4640 -1.2831 -1.1094 + -1.0723 -0.7551 -0.6547 -0.6020 -0.4920 -0.4337 -0.4027 -0.3315 + -0.2577 -0.0128 0.0522 0.3995 0.4546 0.6796 0.7109 0.7561 + 0.7903 0.9219 0.9874 1.1711 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8089 -9.9093 -9.5780 -9.5745 -9.2439 -8.5932 -8.2727 -8.2552 + -7.9360 -6.4755 -6.2962 -6.2821 -6.1982 -6.0865 -5.9758 -5.9523 + -5.7993 -5.3439 -5.3090 -5.0234 -5.0151 -5.0049 -4.9876 -4.6937 + -4.6883 -4.0765 -4.0586 -3.7975 -3.7225 -3.7210 -3.4959 -3.3507 + -3.1461 -3.0781 -2.9884 -2.8937 -2.7401 -2.7233 -2.4053 -2.3461 + -2.1605 -1.9904 -1.8365 -1.7380 -1.5956 -1.5841 -1.3302 -1.2131 + -1.2081 -1.0344 -0.9470 -0.9118 -0.6057 -0.3909 -0.1974 -0.0472 + 0.2361 0.2686 0.3172 0.6011 0.6769 0.7209 0.7569 0.8033 + 0.8722 0.9307 0.9602 1.0762 + + the Fermi energy is -0.0839 ev + +! total energy = -1463.09393254 Ry + total all-electron energy = -17633.080962 Ry + estimated scf accuracy < 7.4E-10 Ry + smearing contrib. (-TS) = 0.00433199 Ry + internal energy E=F+TS = -1463.09826453 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1630.20321354 Ry + hartree contribution = 843.81578812 Ry + xc contribution = -98.47386971 Ry + ewald contribution = 679.70872171 Ry + one-center paw contrib. = -1257.94569112 Ry + + convergence has been achieved in 8 iterations + + negative rho (up, down): 5.433E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00418290 + atom 2 type 1 force = 0.00000000 0.00040051 -0.00475780 + atom 3 type 1 force = 0.00000000 -0.00040051 -0.00475780 + atom 4 type 1 force = 0.00040051 0.00000000 -0.00475780 + atom 5 type 1 force = -0.00020270 -0.00020270 -0.00356070 + atom 6 type 1 force = -0.00020270 0.00020270 -0.00356070 + atom 7 type 1 force = -0.00040051 0.00000000 -0.00475780 + atom 8 type 1 force = 0.00020270 -0.00020270 -0.00356070 + atom 9 type 1 force = 0.00020270 0.00020270 -0.00356070 + atom 10 type 1 force = -0.00180358 -0.00180358 0.00644518 + atom 11 type 1 force = -0.00055975 0.00000000 0.00673317 + atom 12 type 1 force = -0.00180358 0.00180358 0.00644518 + atom 13 type 1 force = 0.00000000 -0.00055975 0.00673317 + atom 14 type 1 force = 0.00000000 0.00000000 0.00810034 + atom 15 type 1 force = 0.00000000 0.00055975 0.00673317 + atom 16 type 1 force = 0.00180358 -0.00180358 0.00644518 + atom 17 type 1 force = 0.00055975 0.00000000 0.00673317 + atom 18 type 1 force = 0.00180358 0.00180358 0.00644518 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00184648 + atom 20 type 1 force = 0.00000000 -0.00017857 -0.00130762 + atom 21 type 1 force = 0.00000000 0.00017857 -0.00130762 + atom 22 type 1 force = -0.00017857 0.00000000 -0.00130762 + atom 23 type 1 force = 0.00010766 0.00010766 -0.00099089 + atom 24 type 1 force = 0.00010766 -0.00010766 -0.00099089 + atom 25 type 1 force = 0.00017857 0.00000000 -0.00130762 + atom 26 type 1 force = -0.00010766 0.00010766 -0.00099089 + atom 27 type 1 force = -0.00010766 -0.00010766 -0.00099089 + atom 28 type 1 force = -0.00031492 -0.00031492 -0.00137982 + atom 29 type 1 force = 0.00018597 0.00000000 -0.00147724 + atom 30 type 1 force = -0.00031492 0.00031492 -0.00137982 + atom 31 type 1 force = 0.00000000 0.00018597 -0.00147724 + atom 32 type 1 force = 0.00000000 0.00000000 0.00005112 + atom 33 type 1 force = 0.00000000 -0.00018597 -0.00147724 + atom 34 type 1 force = 0.00031492 -0.00031492 -0.00137982 + atom 35 type 1 force = -0.00018597 0.00000000 -0.00147724 + atom 36 type 1 force = 0.00031492 0.00031492 -0.00137982 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00093921 + + Total force = 0.005706 Total SCF correction = 0.000034 + Energy error = 3.8E-05 Ry + Gradient error = 1.8E-03 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1463.0938946144 Ry + energy new = -1463.0939325366 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0033003071 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999959 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999921 0.0000000000 0 0 0 +Al 0.9999999959 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999959 0.9999999959 0.0000000000 0 0 0 +Al 0.9999999959 1.9999999921 0.0000000000 0 0 0 +Al 1.9999999921 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999921 0.9999999959 0.0000000000 0 0 0 +Al 1.9999999921 1.9999999921 0.0000000000 0 0 0 +Al 0.4999999980 0.4999999980 0.7071067662 0 0 0 +Al 0.4999999980 1.4999999941 0.7071067662 0 0 0 +Al 0.4999999980 2.4999999900 0.7071067662 0 0 0 +Al 1.4999999941 0.4999999980 0.7071067662 0 0 0 +Al 1.4999999941 1.4999999941 0.7071067662 0 0 0 +Al 1.4999999941 2.4999999900 0.7071067662 0 0 0 +Al 2.4999999900 0.4999999980 0.7071067662 0 0 0 +Al 2.4999999900 1.4999999941 0.7071067662 0 0 0 +Al 2.4999999900 2.4999999900 0.7071067662 0 0 0 +Al 0.0000000000 0.0000000000 1.4416817488 +Al 0.0000000000 1.0009178398 1.4402519033 +Al 0.0000000000 1.9990821482 1.4402519033 +Al 1.0009178398 0.0000000000 1.4402519033 +Al 0.9908645452 0.9908645452 1.4316408715 +Al 0.9908645452 2.0091354428 1.4316408715 +Al 1.9990821482 0.0000000000 1.4402519033 +Al 2.0091354428 0.9908645452 1.4316408715 +Al 2.0091354428 2.0091354428 1.4316408715 +Al 0.5026573515 0.5026573515 2.1704659588 +Al 0.4980558268 1.4999999941 2.1871199899 +Al 0.5026573515 2.4973426365 2.1704659588 +Al 1.4999999941 0.4980558268 2.1871199899 +Al 1.4999999941 1.4999999941 2.0611224655 +Al 1.4999999941 2.5019441612 2.1871199899 +Al 2.4973426365 0.5026573515 2.1704659588 +Al 2.5019441612 1.4999999941 2.1871199899 +Al 2.4973426365 2.4973426365 2.1704659588 +O 1.4999999976 1.4999999976 2.6496776672 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.445E-04 0.000E+00 + + total cpu time spent up to now is 436.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.98E-09, avg # of iterations = 7.2 + + negative rho (up, down): 5.483E-04 0.000E+00 + + total cpu time spent up to now is 467.6 secs + + total energy = -1463.09398829 Ry + estimated scf accuracy < 0.00000475 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.16E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.514E-04 0.000E+00 + + total cpu time spent up to now is 480.2 secs + + total energy = -1463.09398791 Ry + estimated scf accuracy < 0.00000199 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.75E-09, avg # of iterations = 3.8 + + negative rho (up, down): 5.492E-04 0.000E+00 + + total cpu time spent up to now is 495.3 secs + + total energy = -1463.09398823 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.33E-10, avg # of iterations = 6.7 + + negative rho (up, down): 5.493E-04 0.000E+00 + + total cpu time spent up to now is 511.3 secs + + total energy = -1463.09398825 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.08E-11, avg # of iterations = 3.2 + + negative rho (up, down): 5.479E-04 0.000E+00 + + total cpu time spent up to now is 524.5 secs + + total energy = -1463.09398825 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.08E-11, avg # of iterations = 1.7 + + negative rho (up, down): 5.470E-04 0.000E+00 + + total cpu time spent up to now is 537.8 secs + + total energy = -1463.09398824 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.97E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.470E-04 0.000E+00 + + total cpu time spent up to now is 550.6 secs + + total energy = -1463.09398825 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.13E-11, avg # of iterations = 3.5 + + negative rho (up, down): 5.464E-04 0.000E+00 + + total cpu time spent up to now is 564.5 secs + + total energy = -1463.09398825 Ry + estimated scf accuracy < 9.0E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.88E-12, avg # of iterations = 6.0 + + negative rho (up, down): 5.434E-04 0.000E+00 + + total cpu time spent up to now is 577.8 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8090 -10.5794 -9.2513 -8.9174 -8.9119 -8.2575 -8.2492 -7.6130 + -7.6089 -7.2699 -7.1172 -6.9561 -6.9466 -6.6285 -6.6045 -5.9885 + -5.9674 -5.5479 -5.4660 -5.3445 -5.3425 -4.8994 -4.8261 -4.7118 + -4.3252 -3.9177 -3.4117 -3.3969 -3.3294 -3.3044 -2.8714 -2.8664 + -2.7935 -2.4127 -2.2903 -2.2772 -2.1724 -2.1396 -2.0907 -2.0592 + -1.9824 -1.9460 -1.8164 -1.7927 -1.6310 -1.4369 -1.1508 -1.0444 + -0.9143 -0.8624 -0.7106 -0.6693 -0.5851 -0.5255 -0.4911 -0.3945 + -0.2878 -0.2284 0.0162 0.0426 0.0825 0.2117 0.2840 0.3088 + 0.3908 0.4550 0.6736 0.9198 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8090 -10.4679 -9.4675 -9.1413 -8.8043 -8.1565 -8.1421 -7.8154 + -7.5047 -7.4839 -7.1599 -7.0074 -6.8442 -6.5241 -6.2032 -6.0335 + -5.8792 -5.8598 -5.3921 -5.2202 -4.7615 -4.6067 -4.5639 -4.4591 + -4.2405 -4.1109 -3.9721 -3.8143 -3.3423 -3.3217 -3.2858 -3.0230 + -2.8358 -2.6282 -2.5091 -2.4466 -2.3911 -2.2434 -2.0930 -2.0310 + -1.9894 -1.9311 -1.8095 -1.7506 -1.6801 -1.3916 -1.2698 -1.2306 + -1.2116 -1.0890 -0.9964 -0.9292 -0.7654 -0.6821 -0.4613 -0.2724 + -0.1068 0.0132 0.0239 0.2678 0.3191 0.4435 0.5472 0.6381 + 0.7118 0.8802 1.0274 1.0541 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8089 -10.2450 -9.9112 -8.9221 -8.5927 -8.5832 -8.2539 -7.9242 + -7.5959 -7.2849 -6.9631 -6.7927 -6.6375 -6.6115 -6.4524 -6.3033 + -5.6475 -5.3315 -5.1835 -5.0070 -4.8684 -4.5485 -4.3815 -4.3774 + -4.2460 -4.0707 -4.0221 -3.7696 -3.6824 -3.4559 -3.3203 -3.1403 + -3.0898 -2.8899 -2.7716 -2.6486 -2.5530 -2.3258 -2.2643 -2.2134 + -2.0080 -1.8549 -1.8159 -1.7744 -1.7439 -1.6278 -1.5369 -1.4838 + -1.4201 -1.1987 -1.0743 -0.8639 -0.6142 -0.5684 -0.3131 -0.2404 + -0.0390 -0.0271 0.1774 0.3618 0.4514 0.5452 0.6279 0.6674 + 0.7570 1.0624 1.2278 1.4818 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8089 -10.3564 -9.3590 -9.3544 -9.0313 -8.3637 -8.0526 -8.0392 + -7.3832 -7.3715 -7.0712 -6.8908 -6.4127 -6.3874 -6.1066 -6.0861 + -5.9816 -5.8613 -5.1342 -5.1308 -4.9710 -4.4844 -4.4689 -4.4435 + -4.1506 -4.0420 -3.9950 -3.5379 -3.5086 -3.3169 -3.2712 -3.2449 + -3.2087 -3.1692 -3.1047 -3.1033 -2.5513 -2.2904 -2.2667 -2.2079 + -2.2073 -1.8489 -1.7876 -1.6724 -1.4491 -1.2630 -1.0540 -1.0083 + -0.9711 -0.8274 -0.7379 -0.7207 -0.7193 -0.6534 -0.5943 -0.3949 + -0.3195 -0.1702 0.0554 0.1301 0.3284 0.5714 0.6030 0.6147 + 0.7754 0.8864 1.0552 1.1108 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8089 -10.1336 -9.8001 -9.1355 -8.8128 -8.8035 -8.4825 -7.8278 + -7.5016 -7.1595 -6.8334 -6.6859 -6.5062 -6.3540 -5.8807 -5.7117 + -5.5645 -5.5372 -5.5328 -5.3861 -5.2200 -4.5883 -4.2857 -4.2764 + -4.2346 -3.9502 -3.9277 -3.8283 -3.6623 -3.6088 -3.5153 -3.3490 + -3.2210 -3.0637 -3.0011 -2.8140 -2.7999 -2.6865 -2.5102 -2.4032 + -2.3402 -1.9591 -1.8184 -1.7610 -1.5457 -1.4639 -1.2829 -1.1097 + -1.0723 -0.7548 -0.6550 -0.6017 -0.4937 -0.4351 -0.4036 -0.3317 + -0.2590 -0.0128 0.0521 0.3980 0.4541 0.6793 0.7110 0.7549 + 0.7900 0.9220 0.9873 1.1715 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8089 -9.9112 -9.5801 -9.5763 -9.2458 -8.5933 -8.2726 -8.2555 + -7.9362 -6.4762 -6.2983 -6.2839 -6.1986 -6.0875 -5.9776 -5.9544 + -5.8000 -5.3456 -5.3111 -5.0246 -5.0164 -5.0054 -4.9889 -4.6940 + -4.6883 -4.0764 -4.0588 -3.7975 -3.7225 -3.7206 -3.4951 -3.3504 + -3.1459 -3.0787 -2.9888 -2.8956 -2.7410 -2.7241 -2.4072 -2.3463 + -2.1611 -1.9908 -1.8373 -1.7386 -1.5957 -1.5844 -1.3303 -1.2134 + -1.2079 -1.0360 -0.9468 -0.9115 -0.6069 -0.3911 -0.1965 -0.0468 + 0.2363 0.2692 0.3169 0.6011 0.6761 0.7198 0.7568 0.8022 + 0.8700 0.9313 0.9597 1.0759 + + the Fermi energy is -0.0842 ev + +! total energy = -1463.09398825 Ry + total all-electron energy = -17633.081018 Ry + estimated scf accuracy < 1.6E-10 Ry + smearing contrib. (-TS) = 0.00438681 Ry + internal energy E=F+TS = -1463.09837506 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1630.58406778 Ry + hartree contribution = 844.00452122 Ry + xc contribution = -98.47655557 Ry + ewald contribution = 679.90379881 Ry + one-center paw contrib. = -1257.94607174 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.434E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00419251 + atom 2 type 1 force = 0.00000000 0.00039838 -0.00476527 + atom 3 type 1 force = 0.00000000 -0.00039838 -0.00476527 + atom 4 type 1 force = 0.00039838 0.00000000 -0.00476527 + atom 5 type 1 force = -0.00020269 -0.00020269 -0.00356687 + atom 6 type 1 force = -0.00020269 0.00020269 -0.00356687 + atom 7 type 1 force = -0.00039838 0.00000000 -0.00476527 + atom 8 type 1 force = 0.00020269 -0.00020269 -0.00356687 + atom 9 type 1 force = 0.00020269 0.00020269 -0.00356687 + atom 10 type 1 force = -0.00179384 -0.00179384 0.00633344 + atom 11 type 1 force = -0.00055731 0.00000000 0.00664260 + atom 12 type 1 force = -0.00179384 0.00179384 0.00633344 + atom 13 type 1 force = 0.00000000 -0.00055731 0.00664260 + atom 14 type 1 force = 0.00000000 0.00000000 0.00801518 + atom 15 type 1 force = 0.00000000 0.00055731 0.00664260 + atom 16 type 1 force = 0.00179384 -0.00179384 0.00633344 + atom 17 type 1 force = 0.00055731 0.00000000 0.00664260 + atom 18 type 1 force = 0.00179384 0.00179384 0.00633344 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00172295 + atom 20 type 1 force = 0.00000000 -0.00013828 -0.00120656 + atom 21 type 1 force = 0.00000000 0.00013828 -0.00120656 + atom 22 type 1 force = -0.00013828 0.00000000 -0.00120656 + atom 23 type 1 force = 0.00010371 0.00010371 -0.00090399 + atom 24 type 1 force = 0.00010371 -0.00010371 -0.00090399 + atom 25 type 1 force = 0.00013828 0.00000000 -0.00120656 + atom 26 type 1 force = -0.00010371 0.00010371 -0.00090399 + atom 27 type 1 force = -0.00010371 -0.00010371 -0.00090399 + atom 28 type 1 force = -0.00027922 -0.00027922 -0.00136521 + atom 29 type 1 force = 0.00012897 0.00000000 -0.00145848 + atom 30 type 1 force = -0.00027922 0.00027922 -0.00136521 + atom 31 type 1 force = 0.00000000 0.00012897 -0.00145848 + atom 32 type 1 force = 0.00000000 0.00000000 0.00000078 + atom 33 type 1 force = 0.00000000 -0.00012897 -0.00145848 + atom 34 type 1 force = 0.00027922 -0.00027922 -0.00136521 + atom 35 type 1 force = -0.00012897 0.00000000 -0.00145848 + atom 36 type 1 force = 0.00027922 0.00027922 -0.00136521 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00093912 + + Total force = 0.005455 Total SCF correction = 0.000018 + Energy error = 5.6E-05 Ry + Gradient error = 1.7E-03 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1463.0939325366 Ry + energy new = -1463.0939882499 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0049504607 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999959 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999921 0.0000000000 0 0 0 +Al 0.9999999959 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999959 0.9999999959 0.0000000000 0 0 0 +Al 0.9999999959 1.9999999921 0.0000000000 0 0 0 +Al 1.9999999921 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999921 0.9999999959 0.0000000000 0 0 0 +Al 1.9999999921 1.9999999921 0.0000000000 0 0 0 +Al 0.4999999980 0.4999999980 0.7071067662 0 0 0 +Al 0.4999999980 1.4999999941 0.7071067662 0 0 0 +Al 0.4999999980 2.4999999900 0.7071067662 0 0 0 +Al 1.4999999941 0.4999999980 0.7071067662 0 0 0 +Al 1.4999999941 1.4999999941 0.7071067662 0 0 0 +Al 1.4999999941 2.4999999900 0.7071067662 0 0 0 +Al 2.4999999900 0.4999999980 0.7071067662 0 0 0 +Al 2.4999999900 1.4999999941 0.7071067662 0 0 0 +Al 2.4999999900 2.4999999900 0.7071067662 0 0 0 +Al 0.0000000000 0.0000000000 1.4407640472 +Al 0.0000000000 1.0008323373 1.4396034973 +Al 0.0000000000 1.9991676507 1.4396034973 +Al 1.0008323373 0.0000000000 1.4396034973 +Al 0.9909221108 0.9909221108 1.4311548876 +Al 0.9909221108 2.0090778772 1.4311548876 +Al 1.9991676507 0.0000000000 1.4396034973 +Al 2.0090778772 0.9909221108 1.4311548876 +Al 2.0090778772 2.0090778772 1.4311548876 +Al 0.5025029017 0.5025029017 2.1697716670 +Al 0.4981389416 1.4999999941 2.1863740155 +Al 0.5025029017 2.4974970863 2.1697716670 +Al 1.4999999941 0.4981389416 2.1863740155 +Al 1.4999999941 1.4999999941 2.0608990105 +Al 1.4999999941 2.5018610464 2.1863740155 +Al 2.4974970863 0.5025029017 2.1697716670 +Al 2.5018610464 1.4999999941 2.1863740155 +Al 2.4974970863 2.4974970863 2.1697716670 +O 1.4999999976 1.4999999976 2.6494487996 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.453E-04 0.000E+00 + + total cpu time spent up to now is 588.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.08E-09, avg # of iterations = 9.0 + + negative rho (up, down): 5.485E-04 0.000E+00 + + total cpu time spent up to now is 621.9 secs + + total energy = -1463.09406815 Ry + estimated scf accuracy < 0.00001547 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.485E-04 0.000E+00 + + total cpu time spent up to now is 634.3 secs + + total energy = -1463.09406720 Ry + estimated scf accuracy < 0.00000579 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.08E-09, avg # of iterations = 3.3 + + negative rho (up, down): 5.458E-04 0.000E+00 + + total cpu time spent up to now is 648.2 secs + + total energy = -1463.09406797 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.76E-11, avg # of iterations = 11.5 + + negative rho (up, down): 5.458E-04 0.000E+00 + + total cpu time spent up to now is 671.5 secs + + total energy = -1463.09406811 Ry + estimated scf accuracy < 0.00000045 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.76E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.461E-04 0.000E+00 + + total cpu time spent up to now is 683.9 secs + + total energy = -1463.09406811 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.76E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.468E-04 0.000E+00 + + total cpu time spent up to now is 696.6 secs + + total energy = -1463.09406802 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.76E-11, avg # of iterations = 4.5 + + negative rho (up, down): 5.466E-04 0.000E+00 + + total cpu time spent up to now is 711.5 secs + + total energy = -1463.09406805 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.71E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.456E-04 0.000E+00 + + total cpu time spent up to now is 724.2 secs + + total energy = -1463.09406805 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.40E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.452E-04 0.000E+00 + + total cpu time spent up to now is 737.3 secs + + total energy = -1463.09406805 Ry + estimated scf accuracy < 1.3E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-12, avg # of iterations = 10.5 + + negative rho (up, down): 5.452E-04 0.000E+00 + + total cpu time spent up to now is 756.5 secs + + total energy = -1463.09406805 Ry + estimated scf accuracy < 2.8E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.453E-04 0.000E+00 + + total cpu time spent up to now is 769.1 secs + + total energy = -1463.09406805 Ry + estimated scf accuracy < 2.5E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.453E-04 0.000E+00 + + total cpu time spent up to now is 781.5 secs + + total energy = -1463.09406806 Ry + estimated scf accuracy < 1.5E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.436E-04 0.000E+00 + + total cpu time spent up to now is 792.4 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8089 -10.5825 -9.2517 -8.9207 -8.9147 -8.2608 -8.2520 -7.6132 + -7.6095 -7.2730 -7.1184 -6.9562 -6.9473 -6.6314 -6.6078 -5.9890 + -5.9704 -5.5488 -5.4675 -5.3451 -5.3427 -4.9003 -4.8278 -4.7121 + -4.3245 -3.9190 -3.4145 -3.3996 -3.3313 -3.3055 -2.8712 -2.8654 + -2.7944 -2.4128 -2.2897 -2.2773 -2.1725 -2.1423 -2.0938 -2.0587 + -1.9850 -1.9489 -1.8188 -1.7934 -1.6321 -1.4368 -1.1539 -1.0439 + -0.9148 -0.8625 -0.7108 -0.6697 -0.5854 -0.5248 -0.4908 -0.3972 + -0.2875 -0.2283 0.0156 0.0428 0.0829 0.2104 0.2822 0.3083 + 0.3884 0.4523 0.6730 0.9195 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8089 -10.4709 -9.4706 -9.1417 -8.8074 -8.1574 -8.1448 -7.8185 + -7.5056 -7.4865 -7.1629 -7.0086 -6.8447 -6.5245 -6.2036 -6.0347 + -5.8797 -5.8628 -5.3934 -5.2233 -4.7628 -4.6070 -4.5669 -4.4600 + -4.2401 -4.1119 -3.9726 -3.8155 -3.3424 -3.3217 -3.2883 -3.0260 + -2.8358 -2.6287 -2.5112 -2.4481 -2.3931 -2.2440 -2.0932 -2.0329 + -1.9902 -1.9310 -1.8094 -1.7510 -1.6800 -1.3916 -1.2700 -1.2316 + -1.2141 -1.0888 -0.9963 -0.9290 -0.7682 -0.6828 -0.4615 -0.2720 + -0.1098 0.0127 0.0236 0.2671 0.3197 0.4433 0.5470 0.6388 + 0.7114 0.8796 1.0261 1.0530 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8089 -10.2481 -9.9143 -8.9226 -8.5935 -8.5859 -8.2570 -7.9273 + -7.5990 -7.2853 -6.9635 -6.7940 -6.6383 -6.6142 -6.4536 -6.3038 + -5.6506 -5.3319 -5.1848 -5.0101 -4.8696 -4.5497 -4.3819 -4.3803 + -4.2470 -4.0734 -4.0219 -3.7698 -3.6820 -3.4590 -3.3214 -3.1408 + -3.0927 -2.8906 -2.7743 -2.6484 -2.5534 -2.3256 -2.2648 -2.2135 + -2.0082 -1.8556 -1.8181 -1.7743 -1.7440 -1.6279 -1.5396 -1.4836 + -1.4202 -1.1992 -1.0748 -0.8643 -0.6148 -0.5689 -0.3134 -0.2403 + -0.0394 -0.0273 0.1778 0.3610 0.4518 0.5455 0.6249 0.6645 + 0.7567 1.0628 1.2279 1.4810 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8089 -10.3594 -9.3623 -9.3573 -9.0318 -8.3668 -8.0527 -8.0399 + -7.3865 -7.3744 -7.0716 -6.8922 -6.4156 -6.3907 -6.1072 -6.0863 + -5.9824 -5.8630 -5.1344 -5.1315 -4.9722 -4.4875 -4.4718 -4.4467 + -4.1501 -4.0428 -3.9963 -3.5411 -3.5115 -3.3163 -3.2717 -3.2452 + -3.2090 -3.1690 -3.1055 -3.1044 -2.5513 -2.2904 -2.2671 -2.2106 + -2.2074 -1.8493 -1.7869 -1.6726 -1.4492 -1.2636 -1.0549 -1.0081 + -0.9708 -0.8295 -0.7389 -0.7215 -0.7206 -0.6567 -0.5949 -0.3961 + -0.3224 -0.1703 0.0553 0.1302 0.3283 0.5712 0.6028 0.6141 + 0.7763 0.8862 1.0539 1.1092 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8089 -10.1367 -9.8032 -9.1385 -8.8136 -8.8063 -8.4830 -7.8282 + -7.5020 -7.1626 -6.8365 -6.6872 -6.5093 -6.3551 -5.8812 -5.7130 + -5.5658 -5.5402 -5.5351 -5.3873 -5.2204 -4.5913 -4.2864 -4.2771 + -4.2369 -3.9505 -3.9297 -3.8293 -3.6652 -3.6083 -3.5165 -3.3493 + -3.2220 -3.0636 -3.0010 -2.8151 -2.8016 -2.6865 -2.5107 -2.4038 + -2.3410 -1.9596 -1.8189 -1.7613 -1.5453 -1.4640 -1.2828 -1.1103 + -1.0725 -0.7545 -0.6555 -0.6014 -0.4964 -0.4374 -0.4050 -0.3323 + -0.2611 -0.0127 0.0519 0.3955 0.4532 0.6787 0.7110 0.7531 + 0.7893 0.9218 0.9869 1.1719 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8089 -9.9143 -9.5834 -9.5792 -9.2489 -8.5937 -8.2728 -8.2562 + -7.9366 -6.4774 -6.3016 -6.2867 -6.1995 -6.0891 -5.9806 -5.9577 + -5.8012 -5.3485 -5.3144 -5.0268 -5.0181 -5.0066 -4.9907 -4.6946 + -4.6885 -4.0764 -4.0594 -3.7977 -3.7226 -3.7202 -3.4939 -3.3500 + -3.1458 -3.0795 -2.9896 -2.8985 -2.7425 -2.7253 -2.4101 -2.3466 + -2.1620 -1.9915 -1.8385 -1.7397 -1.5959 -1.5851 -1.3305 -1.2139 + -1.2076 -1.0385 -0.9465 -0.9112 -0.6089 -0.3916 -0.1954 -0.0462 + 0.2366 0.2698 0.3163 0.6011 0.6746 0.7180 0.7565 0.8003 + 0.8666 0.9322 0.9589 1.0753 + + the Fermi energy is -0.0849 ev + +! total energy = -1463.09406806 Ry + total all-electron energy = -17633.081097 Ry + estimated scf accuracy < 1.6E-10 Ry + smearing contrib. (-TS) = 0.00447184 Ry + internal energy E=F+TS = -1463.09853990 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1631.16919465 Ry + hartree contribution = 844.29526130 Ry + xc contribution = -98.48070280 Ry + ewald contribution = 680.20275979 Ry + one-center paw contrib. = -1257.94666354 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.436E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00420317 + atom 2 type 1 force = 0.00000000 0.00039496 -0.00477319 + atom 3 type 1 force = 0.00000000 -0.00039496 -0.00477319 + atom 4 type 1 force = 0.00039496 0.00000000 -0.00477319 + atom 5 type 1 force = -0.00020282 -0.00020282 -0.00357306 + atom 6 type 1 force = -0.00020282 0.00020282 -0.00357306 + atom 7 type 1 force = -0.00039496 0.00000000 -0.00477319 + atom 8 type 1 force = 0.00020282 -0.00020282 -0.00357306 + atom 9 type 1 force = 0.00020282 0.00020282 -0.00357306 + atom 10 type 1 force = -0.00177947 -0.00177947 0.00616956 + atom 11 type 1 force = -0.00055324 0.00000000 0.00650912 + atom 12 type 1 force = -0.00177947 0.00177947 0.00616956 + atom 13 type 1 force = 0.00000000 -0.00055324 0.00650912 + atom 14 type 1 force = 0.00000000 0.00000000 0.00789057 + atom 15 type 1 force = 0.00000000 0.00055324 0.00650912 + atom 16 type 1 force = 0.00177947 -0.00177947 0.00616956 + atom 17 type 1 force = 0.00055324 0.00000000 0.00650912 + atom 18 type 1 force = 0.00177947 0.00177947 0.00616956 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00154219 + atom 20 type 1 force = 0.00000000 -0.00008389 -0.00106426 + atom 21 type 1 force = 0.00000000 0.00008389 -0.00106426 + atom 22 type 1 force = -0.00008389 0.00000000 -0.00106426 + atom 23 type 1 force = 0.00009620 0.00009620 -0.00078353 + atom 24 type 1 force = 0.00009620 -0.00009620 -0.00078353 + atom 25 type 1 force = 0.00008389 0.00000000 -0.00106426 + atom 26 type 1 force = -0.00009620 0.00009620 -0.00078353 + atom 27 type 1 force = -0.00009620 -0.00009620 -0.00078353 + atom 28 type 1 force = -0.00022871 -0.00022871 -0.00134198 + atom 29 type 1 force = 0.00005029 0.00000000 -0.00142713 + atom 30 type 1 force = -0.00022871 0.00022871 -0.00134198 + atom 31 type 1 force = 0.00000000 0.00005029 -0.00142713 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00003076 + atom 33 type 1 force = 0.00000000 -0.00005029 -0.00142713 + atom 34 type 1 force = 0.00022871 -0.00022871 -0.00134198 + atom 35 type 1 force = -0.00005029 0.00000000 -0.00142713 + atom 36 type 1 force = 0.00022871 0.00022871 -0.00134198 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00097660 + + Total force = 0.005119 Total SCF correction = 0.000013 + Energy error = 8.0E-05 Ry + Gradient error = 1.5E-03 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1463.0939882499 Ry + energy new = -1463.0940680565 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0074256910 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999959 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999922 0.0000000000 0 0 0 +Al 0.9999999959 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999959 0.9999999959 0.0000000000 0 0 0 +Al 0.9999999959 1.9999999922 0.0000000000 0 0 0 +Al 1.9999999922 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999922 0.9999999959 0.0000000000 0 0 0 +Al 1.9999999922 1.9999999922 0.0000000000 0 0 0 +Al 0.4999999980 0.4999999980 0.7071067662 0 0 0 +Al 0.4999999980 1.4999999941 0.7071067662 0 0 0 +Al 0.4999999980 2.4999999901 0.7071067662 0 0 0 +Al 1.4999999941 0.4999999980 0.7071067662 0 0 0 +Al 1.4999999941 1.4999999941 0.7071067662 0 0 0 +Al 1.4999999941 2.4999999901 0.7071067662 0 0 0 +Al 2.4999999901 0.4999999980 0.7071067662 0 0 0 +Al 2.4999999901 1.4999999941 0.7071067662 0 0 0 +Al 2.4999999901 2.4999999901 0.7071067662 0 0 0 +Al 0.0000000000 0.0000000000 1.4393874949 +Al 0.0000000000 1.0007290431 1.4386401449 +Al 0.0000000000 1.9992709450 1.4386401449 +Al 1.0007290431 0.0000000000 1.4386401449 +Al 0.9910109309 0.9910109309 1.4304419905 +Al 0.9910109309 2.0089890572 1.4304419905 +Al 1.9992709450 0.0000000000 1.4386401449 +Al 2.0089890572 0.9910109309 1.4304419905 +Al 2.0089890572 2.0089890572 1.4304419905 +Al 0.5022845963 0.5022845963 2.1686532165 +Al 0.4982217600 1.4999999941 2.1851767742 +Al 0.5022845963 2.4977153918 2.1686532165 +Al 1.4999999941 0.4982217600 2.1851767742 +Al 1.4999999941 1.4999999941 2.0605117133 +Al 1.4999999941 2.5017782281 2.1851767742 +Al 2.4977153918 0.5022845963 2.1686532165 +Al 2.5017782281 1.4999999941 2.1851767742 +Al 2.4977153918 2.4977153918 2.1686532165 +O 1.4999999976 1.4999999976 2.6490495655 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.467E-04 0.000E+00 + + total cpu time spent up to now is 803.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.32E-09, avg # of iterations = 7.3 + + negative rho (up, down): 5.556E-04 0.000E+00 + + total cpu time spent up to now is 835.4 secs + + total energy = -1463.09418205 Ry + estimated scf accuracy < 0.00002893 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.54E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.602E-04 0.000E+00 + + total cpu time spent up to now is 847.9 secs + + total energy = -1463.09417979 Ry + estimated scf accuracy < 0.00001177 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-08, avg # of iterations = 3.5 + + negative rho (up, down): 5.535E-04 0.000E+00 + + total cpu time spent up to now is 862.2 secs + + total energy = -1463.09418161 Ry + estimated scf accuracy < 0.00000042 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-10, avg # of iterations = 8.0 + + negative rho (up, down): 5.539E-04 0.000E+00 + + total cpu time spent up to now is 879.7 secs + + total energy = -1463.09418180 Ry + estimated scf accuracy < 0.00000048 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-10, avg # of iterations = 1.2 + + negative rho (up, down): 5.491E-04 0.000E+00 + + total cpu time spent up to now is 892.5 secs + + total energy = -1463.09418169 Ry + estimated scf accuracy < 0.00000064 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.474E-04 0.000E+00 + + total cpu time spent up to now is 905.5 secs + + total energy = -1463.09418168 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.31E-10, avg # of iterations = 5.7 + + negative rho (up, down): 5.481E-04 0.000E+00 + + total cpu time spent up to now is 921.0 secs + + total energy = -1463.09418171 Ry + estimated scf accuracy < 7.2E-09 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.36E-12, avg # of iterations = 11.3 + + negative rho (up, down): 5.481E-04 0.000E+00 + + total cpu time spent up to now is 940.0 secs + + total energy = -1463.09418171 Ry + estimated scf accuracy < 2.9E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.52E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.474E-04 0.000E+00 + + total cpu time spent up to now is 954.8 secs + + total energy = -1463.09418171 Ry + estimated scf accuracy < 2.2E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.90E-12, avg # of iterations = 4.0 + + negative rho (up, down): 5.465E-04 0.000E+00 + + total cpu time spent up to now is 968.9 secs + + total energy = -1463.09418172 Ry + estimated scf accuracy < 2.0E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.73E-12, avg # of iterations = 2.8 + + negative rho (up, down): 5.439E-04 0.000E+00 + + total cpu time spent up to now is 980.4 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8085 -10.5874 -9.2527 -8.9258 -8.9193 -8.2660 -8.2566 -7.6139 + -7.6108 -7.2778 -7.1203 -6.9569 -6.9486 -6.6361 -6.6129 -5.9902 + -5.9751 -5.5500 -5.4697 -5.3464 -5.3433 -4.9016 -4.8302 -4.7130 + -4.3234 -3.9208 -3.4190 -3.4038 -3.3341 -3.3071 -2.8707 -2.8640 + -2.7955 -2.4129 -2.2889 -2.2776 -2.1727 -2.1464 -2.0986 -2.0578 + -1.9892 -1.9535 -1.8227 -1.7944 -1.6336 -1.4366 -1.1588 -1.0432 + -0.9158 -0.8628 -0.7115 -0.6705 -0.5861 -0.5236 -0.4904 -0.4016 + -0.2873 -0.2282 0.0143 0.0432 0.0835 0.2083 0.2796 0.3074 + 0.3845 0.4481 0.6721 0.9189 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8085 -10.4758 -9.4754 -9.1427 -8.8122 -8.1593 -8.1487 -7.8233 + -7.5074 -7.4905 -7.1678 -7.0104 -6.8456 -6.5255 -6.2045 -6.0365 + -5.8809 -5.8674 -5.3952 -5.2282 -4.7646 -4.6079 -4.5717 -4.4615 + -4.2395 -4.1135 -3.9735 -3.8174 -3.3429 -3.3218 -3.2921 -3.0308 + -2.8356 -2.6295 -2.5147 -2.4504 -2.3963 -2.2449 -2.0936 -2.0359 + -1.9913 -1.9308 -1.8093 -1.7517 -1.6798 -1.3916 -1.2704 -1.2335 + -1.2179 -1.0887 -0.9961 -0.9290 -0.7726 -0.6839 -0.4618 -0.2714 + -0.1145 0.0118 0.0229 0.2661 0.3206 0.4427 0.5466 0.6400 + 0.7109 0.8787 1.0238 1.0514 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8085 -10.2529 -9.9191 -8.9236 -8.5956 -8.5896 -8.2618 -7.9321 + -7.6038 -7.2863 -6.9644 -6.7959 -6.6400 -6.6182 -6.4555 -6.3048 + -5.6554 -5.3328 -5.1867 -5.0149 -4.8714 -4.5516 -4.3854 -4.3824 + -4.2486 -4.0778 -4.0215 -3.7703 -3.6813 -3.4638 -3.3230 -3.1418 + -3.0973 -2.8918 -2.7786 -2.6482 -2.5539 -2.3253 -2.2654 -2.2139 + -2.0084 -1.8569 -1.8214 -1.7740 -1.7441 -1.6281 -1.5440 -1.4834 + -1.4202 -1.1999 -1.0755 -0.8650 -0.6158 -0.5697 -0.3141 -0.2401 + -0.0401 -0.0273 0.1784 0.3599 0.4525 0.5459 0.6202 0.6599 + 0.7563 1.0633 1.2280 1.4799 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8085 -10.3643 -9.3674 -9.3618 -9.0328 -8.3716 -8.0534 -8.0412 + -7.3916 -7.3789 -7.0725 -6.8942 -6.4202 -6.3958 -6.1084 -6.0870 + -5.9837 -5.8655 -5.1350 -5.1328 -4.9739 -4.4923 -4.4764 -4.4518 + -4.1493 -4.0441 -3.9981 -3.5460 -3.5161 -3.3155 -3.2726 -3.2458 + -3.2096 -3.1685 -3.1069 -3.1061 -2.5512 -2.2906 -2.2680 -2.2150 + -2.2076 -1.8497 -1.7858 -1.6728 -1.4492 -1.2645 -1.0561 -1.0081 + -0.9704 -0.8328 -0.7404 -0.7250 -0.7205 -0.6619 -0.5957 -0.3981 + -0.3269 -0.1704 0.0553 0.1304 0.3281 0.5708 0.6022 0.6127 + 0.7777 0.8855 1.0517 1.1069 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8085 -10.1416 -9.8080 -9.1434 -8.8156 -8.8101 -8.4839 -7.8292 + -7.5029 -7.1674 -6.8413 -6.6891 -6.5142 -6.3568 -5.8821 -5.7149 + -5.5682 -5.5450 -5.5386 -5.3891 -5.2213 -4.5962 -4.2878 -4.2787 + -4.2404 -3.9516 -3.9323 -3.8308 -3.6697 -3.6074 -3.5184 -3.3502 + -3.2236 -3.0635 -3.0010 -2.8176 -2.8034 -2.6869 -2.5117 -2.4048 + -2.3422 -1.9604 -1.8197 -1.7619 -1.5449 -1.4642 -1.2826 -1.1113 + -1.0727 -0.7541 -0.6563 -0.6010 -0.5008 -0.4411 -0.4071 -0.3333 + -0.2642 -0.0127 0.0516 0.3915 0.4519 0.6777 0.7108 0.7503 + 0.7881 0.9214 0.9860 1.1726 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8085 -9.9192 -9.5885 -9.5837 -9.2538 -8.5947 -8.2734 -8.2575 + -7.9376 -6.4793 -6.3067 -6.2913 -6.2008 -6.0914 -5.9853 -5.9628 + -5.8030 -5.3530 -5.3195 -5.0309 -5.0202 -5.0091 -4.9934 -4.6958 + -4.6892 -4.0768 -4.0606 -3.7982 -3.7233 -3.7195 -3.4922 -3.3492 + -3.1455 -3.0806 -2.9908 -2.9031 -2.7445 -2.7272 -2.4148 -2.3471 + -2.1634 -1.9926 -1.8403 -1.7414 -1.5963 -1.5860 -1.3307 -1.2146 + -1.2075 -1.0425 -0.9460 -0.9109 -0.6121 -0.3922 -0.1936 -0.0453 + 0.2370 0.2709 0.3150 0.6009 0.6720 0.7155 0.7556 0.7973 + 0.8613 0.9334 0.9577 1.0745 + + the Fermi energy is -0.0860 ev + +! total energy = -1463.09418172 Ry + total all-electron energy = -17633.081211 Ry + estimated scf accuracy < 1.1E-10 Ry + smearing contrib. (-TS) = 0.00461016 Ry + internal energy E=F+TS = -1463.09879188 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1632.10243506 Ry + hartree contribution = 844.75894391 Ry + xc contribution = -98.48741385 Ry + ewald contribution = 680.67973882 Ry + one-center paw contrib. = -1257.94762569 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 5.439E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00422281 + atom 2 type 1 force = 0.00000000 0.00039122 -0.00478747 + atom 3 type 1 force = 0.00000000 -0.00039122 -0.00478747 + atom 4 type 1 force = 0.00039122 0.00000000 -0.00478747 + atom 5 type 1 force = -0.00020281 -0.00020281 -0.00358437 + atom 6 type 1 force = -0.00020281 0.00020281 -0.00358437 + atom 7 type 1 force = -0.00039122 0.00000000 -0.00478747 + atom 8 type 1 force = 0.00020281 -0.00020281 -0.00358437 + atom 9 type 1 force = 0.00020281 0.00020281 -0.00358437 + atom 10 type 1 force = -0.00175538 -0.00175538 0.00592521 + atom 11 type 1 force = -0.00054543 0.00000000 0.00630740 + atom 12 type 1 force = -0.00175538 0.00175538 0.00592521 + atom 13 type 1 force = 0.00000000 -0.00054543 0.00630740 + atom 14 type 1 force = 0.00000000 0.00000000 0.00770438 + atom 15 type 1 force = 0.00000000 0.00054543 0.00630740 + atom 16 type 1 force = 0.00175538 -0.00175538 0.00592521 + atom 17 type 1 force = 0.00054543 0.00000000 0.00630740 + atom 18 type 1 force = 0.00175538 0.00175538 0.00592521 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00127827 + atom 20 type 1 force = 0.00000000 -0.00001805 -0.00087371 + atom 21 type 1 force = 0.00000000 0.00001805 -0.00087371 + atom 22 type 1 force = -0.00001805 0.00000000 -0.00087371 + atom 23 type 1 force = 0.00008183 0.00008183 -0.00062711 + atom 24 type 1 force = 0.00008183 -0.00008183 -0.00062711 + atom 25 type 1 force = 0.00001805 0.00000000 -0.00087371 + atom 26 type 1 force = -0.00008183 0.00008183 -0.00062711 + atom 27 type 1 force = -0.00008183 -0.00008183 -0.00062711 + atom 28 type 1 force = -0.00015950 -0.00015950 -0.00128629 + atom 29 type 1 force = -0.00004771 0.00000000 -0.00135862 + atom 30 type 1 force = -0.00015950 0.00015950 -0.00128629 + atom 31 type 1 force = 0.00000000 -0.00004771 -0.00135862 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00003928 + atom 33 type 1 force = 0.00000000 0.00004771 -0.00135862 + atom 34 type 1 force = 0.00015950 -0.00015950 -0.00128629 + atom 35 type 1 force = 0.00004771 0.00000000 -0.00135862 + atom 36 type 1 force = 0.00015950 0.00015950 -0.00128629 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00102413 + + Total force = 0.004645 Total SCF correction = 0.000007 + Energy error = 1.1E-04 Ry + Gradient error = 1.4E-03 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1463.0940680565 Ry + energy new = -1463.0941817192 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0111385365 bohr + new conv_thr = 0.0000000011 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999961 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999925 0.0000000000 0 0 0 +Al 0.9999999961 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999961 0.9999999961 0.0000000000 0 0 0 +Al 0.9999999961 1.9999999925 0.0000000000 0 0 0 +Al 1.9999999925 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999925 0.9999999961 0.0000000000 0 0 0 +Al 1.9999999925 1.9999999925 0.0000000000 0 0 0 +Al 0.4999999981 0.4999999981 0.7071067664 0 0 0 +Al 0.4999999981 1.4999999944 0.7071067664 0 0 0 +Al 0.4999999981 2.4999999906 0.7071067664 0 0 0 +Al 1.4999999944 0.4999999981 0.7071067664 0 0 0 +Al 1.4999999944 1.4999999944 0.7071067664 0 0 0 +Al 1.4999999944 2.4999999906 0.7071067664 0 0 0 +Al 2.4999999906 0.4999999981 0.7071067664 0 0 0 +Al 2.4999999906 1.4999999944 0.7071067664 0 0 0 +Al 2.4999999906 2.4999999906 0.7071067664 0 0 0 +Al 0.0000000000 0.0000000000 1.4375005602 +Al 0.0000000000 1.0007141682 1.4373518636 +Al 0.0000000000 1.9992858205 1.4373518636 +Al 1.0007141682 0.0000000000 1.4373518636 +Al 0.9911427221 0.9911427221 1.4295334001 +Al 0.9911427221 2.0088572666 1.4295334001 +Al 1.9992858205 0.0000000000 1.4373518636 +Al 2.0088572666 0.9911427221 1.4295334001 +Al 2.0088572666 2.0088572666 1.4295334001 +Al 0.5020565541 0.5020565541 2.1667052767 +Al 0.4981158432 1.4999999944 2.1831146639 +Al 0.5020565541 2.4979434345 2.1667052767 +Al 1.4999999944 0.4981158432 2.1831146639 +Al 1.4999999944 1.4999999944 2.0597297783 +Al 1.4999999944 2.5018841455 2.1831146639 +Al 2.4979434345 0.5020565541 2.1667052767 +Al 2.5018841455 1.4999999944 2.1831146639 +Al 2.4979434345 2.4979434345 2.1667052767 +O 1.4999999979 1.4999999979 2.6481891654 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.496E-04 0.000E+00 + + total cpu time spent up to now is 991.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.69E-08, avg # of iterations = 6.3 + + negative rho (up, down): 5.665E-04 0.000E+00 + + total cpu time spent up to now is 1022.2 secs + + total energy = -1463.09434064 Ry + estimated scf accuracy < 0.00005571 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.89E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.785E-04 0.000E+00 + + total cpu time spent up to now is 1034.6 secs + + total energy = -1463.09433530 Ry + estimated scf accuracy < 0.00002422 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-08, avg # of iterations = 3.2 + + negative rho (up, down): 5.655E-04 0.000E+00 + + total cpu time spent up to now is 1049.6 secs + + total energy = -1463.09433949 Ry + estimated scf accuracy < 0.00000167 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.46E-09, avg # of iterations = 6.7 + + negative rho (up, down): 5.651E-04 0.000E+00 + + total cpu time spent up to now is 1065.4 secs + + total energy = -1463.09433983 Ry + estimated scf accuracy < 0.00000091 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.95E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.645E-04 0.000E+00 + + total cpu time spent up to now is 1078.4 secs + + total energy = -1463.09433986 Ry + estimated scf accuracy < 0.00000090 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.93E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.677E-04 0.000E+00 + + total cpu time spent up to now is 1091.0 secs + + total energy = -1463.09433962 Ry + estimated scf accuracy < 0.00000097 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.93E-10, avg # of iterations = 2.7 + + negative rho (up, down): 5.643E-04 0.000E+00 + + total cpu time spent up to now is 1105.3 secs + + total energy = -1463.09433975 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-11, avg # of iterations = 11.8 + + negative rho (up, down): 5.583E-04 0.000E+00 + + total cpu time spent up to now is 1126.2 secs + + total energy = -1463.09433975 Ry + estimated scf accuracy < 0.00000057 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-11, avg # of iterations = 4.0 + + negative rho (up, down): 5.508E-04 0.000E+00 + + total cpu time spent up to now is 1140.9 secs + + total energy = -1463.09433975 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-11, avg # of iterations = 3.7 + + negative rho (up, down): 5.476E-04 0.000E+00 + + total cpu time spent up to now is 1155.5 secs + + total energy = -1463.09433976 Ry + estimated scf accuracy < 1.2E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-12, avg # of iterations = 13.2 + + negative rho (up, down): 5.480E-04 0.000E+00 + + total cpu time spent up to now is 1179.4 secs + + total energy = -1463.09433977 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.464E-04 0.000E+00 + + total cpu time spent up to now is 1192.6 secs + + total energy = -1463.09433977 Ry + estimated scf accuracy < 7.2E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-12, avg # of iterations = 4.8 + + negative rho (up, down): 5.445E-04 0.000E+00 + + total cpu time spent up to now is 1205.7 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8071 -10.5951 -9.2559 -8.9336 -8.9269 -8.2738 -8.2642 -7.6170 + -7.6138 -7.2855 -7.1230 -6.9601 -6.9516 -6.6437 -6.6208 -5.9939 + -5.9823 -5.5522 -5.4724 -5.3496 -5.3461 -4.9038 -4.8331 -4.7160 + -4.3215 -3.9232 -3.4265 -3.4102 -3.3378 -3.3093 -2.8693 -2.8619 + -2.7966 -2.4130 -2.2882 -2.2790 -2.1739 -2.1534 -2.1060 -2.0562 + -1.9958 -1.9612 -1.8289 -1.7955 -1.6355 -1.4364 -1.1666 -1.0423 + -0.9184 -0.8647 -0.7149 -0.6724 -0.5885 -0.5221 -0.4899 -0.4087 + -0.2874 -0.2282 0.0112 0.0436 0.0848 0.2051 0.2753 0.3061 + 0.3787 0.4412 0.6709 0.9170 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8071 -10.4835 -9.4831 -9.1458 -8.8199 -8.1641 -8.1547 -7.8310 + -7.5118 -7.4970 -7.1756 -7.0131 -6.8487 -6.5286 -6.2075 -6.0391 + -5.8846 -5.8746 -5.3978 -5.2360 -4.7672 -4.6108 -4.5793 -4.4636 + -4.2385 -4.1154 -3.9765 -3.8199 -3.3451 -3.3227 -3.2974 -3.0384 + -2.8348 -2.6302 -2.5203 -2.4537 -2.4012 -2.2460 -2.0951 -2.0413 + -1.9926 -1.9304 -1.8095 -1.7537 -1.6796 -1.3922 -1.2711 -1.2377 + -1.2241 -1.0891 -0.9961 -0.9300 -0.7798 -0.6856 -0.4626 -0.2703 + -0.1220 0.0094 0.0214 0.2648 0.3219 0.4410 0.5453 0.6415 + 0.7105 0.8775 1.0199 1.0487 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8070 -10.2606 -9.9269 -8.9267 -8.6013 -8.5947 -8.2696 -7.9399 + -7.6116 -7.2894 -6.9674 -6.7987 -6.6440 -6.6250 -6.4581 -6.3079 + -5.6632 -5.3357 -5.1893 -5.0226 -4.8738 -4.5541 -4.3929 -4.3854 + -4.2508 -4.0850 -4.0204 -3.7721 -3.6803 -3.4715 -3.3251 -3.1448 + -3.1049 -2.8943 -2.7859 -2.6476 -2.5543 -2.3245 -2.2666 -2.2149 + -2.0092 -1.8597 -1.8267 -1.7737 -1.7442 -1.6292 -1.5510 -1.4833 + -1.4202 -1.2011 -1.0762 -0.8664 -0.6176 -0.5716 -0.3166 -0.2401 + -0.0414 -0.0270 0.1792 0.3583 0.4536 0.5464 0.6127 0.6528 + 0.7557 1.0646 1.2286 1.4781 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8070 -10.3720 -9.3752 -9.3694 -9.0359 -8.3794 -8.0566 -8.0442 + -7.3994 -7.3866 -7.0755 -6.8970 -6.4278 -6.4037 -6.1112 -6.0902 + -5.9859 -5.8687 -5.1378 -5.1360 -4.9764 -4.4999 -4.4840 -4.4596 + -4.1477 -4.0463 -4.0001 -3.5536 -3.5238 -3.3142 -3.2753 -3.2484 + -3.2113 -3.1671 -3.1091 -3.1086 -2.5510 -2.2914 -2.2714 -2.2221 + -2.2072 -1.8496 -1.7840 -1.6729 -1.4490 -1.2654 -1.0579 -1.0092 + -0.9703 -0.8384 -0.7422 -0.7311 -0.7205 -0.6698 -0.5966 -0.4013 + -0.3337 -0.1702 0.0553 0.1305 0.3275 0.5688 0.5997 0.6094 + 0.7794 0.8825 1.0480 1.1037 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8070 -10.1493 -9.8158 -9.1511 -8.8212 -8.8154 -8.4871 -7.8323 + -7.5060 -7.1751 -6.8491 -6.6919 -6.5219 -6.3593 -5.8851 -5.7177 + -5.5730 -5.5526 -5.5447 -5.3917 -5.2243 -4.6039 -4.2914 -4.2824 + -4.2466 -3.9551 -3.9345 -3.8329 -3.6771 -3.6057 -3.5209 -3.3529 + -3.2257 -3.0636 -3.0018 -2.8233 -2.8048 -2.6885 -2.5139 -2.4059 + -2.3442 -1.9611 -1.8204 -1.7625 -1.5445 -1.4650 -1.2824 -1.1125 + -1.0729 -0.7534 -0.6573 -0.6001 -0.5077 -0.4472 -0.4098 -0.3356 + -0.2685 -0.0127 0.0512 0.3850 0.4501 0.6754 0.7099 0.7460 + 0.7852 0.9196 0.9834 1.1735 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8070 -9.9269 -9.5963 -9.5913 -9.2615 -8.5978 -8.2766 -8.2606 + -7.9406 -6.4820 -6.3146 -6.2989 -6.2030 -6.0945 -5.9930 -5.9707 + -5.8055 -5.3605 -5.3275 -5.0382 -5.0236 -5.0153 -4.9982 -4.6989 + -4.6921 -4.0794 -4.0637 -3.7996 -3.7264 -3.7185 -3.4897 -3.3474 + -3.1445 -3.0814 -2.9928 -2.9104 -2.7468 -2.7298 -2.4223 -2.3477 + -2.1650 -1.9939 -1.8430 -1.7440 -1.5976 -1.5872 -1.3307 -1.2154 + -1.2083 -1.0490 -0.9449 -0.9112 -0.6175 -0.3931 -0.1911 -0.0435 + 0.2377 0.2727 0.3119 0.6004 0.6673 0.7125 0.7528 0.7918 + 0.8532 0.9350 0.9564 1.0731 + + the Fermi energy is -0.0880 ev + +! total energy = -1463.09433977 Ry + total all-electron energy = -17633.081369 Ry + estimated scf accuracy < 5.9E-10 Ry + smearing contrib. (-TS) = 0.00485036 Ry + internal energy E=F+TS = -1463.09919013 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1633.68350912 Ry + hartree contribution = 845.54382845 Ry + xc contribution = -98.49926894 Ry + ewald contribution = 681.48909211 Ry + one-center paw contrib. = -1257.94933263 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.445E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00425738 + atom 2 type 1 force = 0.00000000 0.00039118 -0.00481184 + atom 3 type 1 force = 0.00000000 -0.00039118 -0.00481184 + atom 4 type 1 force = 0.00039118 0.00000000 -0.00481184 + atom 5 type 1 force = -0.00020326 -0.00020326 -0.00360387 + atom 6 type 1 force = -0.00020326 0.00020326 -0.00360387 + atom 7 type 1 force = -0.00039118 0.00000000 -0.00481184 + atom 8 type 1 force = 0.00020326 -0.00020326 -0.00360387 + atom 9 type 1 force = 0.00020326 0.00020326 -0.00360387 + atom 10 type 1 force = -0.00171681 -0.00171681 0.00560742 + atom 11 type 1 force = -0.00052784 0.00000000 0.00602619 + atom 12 type 1 force = -0.00171681 0.00171681 0.00560742 + atom 13 type 1 force = 0.00000000 -0.00052784 0.00602619 + atom 14 type 1 force = 0.00000000 0.00000000 0.00746065 + atom 15 type 1 force = 0.00000000 0.00052784 0.00602619 + atom 16 type 1 force = 0.00171681 -0.00171681 0.00560742 + atom 17 type 1 force = 0.00052784 0.00000000 0.00602619 + atom 18 type 1 force = 0.00171681 0.00171681 0.00560742 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00097460 + atom 20 type 1 force = 0.00000000 -0.00001574 -0.00074255 + atom 21 type 1 force = 0.00000000 0.00001574 -0.00074255 + atom 22 type 1 force = -0.00001574 0.00000000 -0.00074255 + atom 23 type 1 force = 0.00005175 0.00005175 -0.00054071 + atom 24 type 1 force = 0.00005175 -0.00005175 -0.00054071 + atom 25 type 1 force = 0.00001574 0.00000000 -0.00074255 + atom 26 type 1 force = -0.00005175 0.00005175 -0.00054071 + atom 27 type 1 force = -0.00005175 -0.00005175 -0.00054071 + atom 28 type 1 force = -0.00010596 -0.00010596 -0.00110605 + atom 29 type 1 force = -0.00007811 0.00000000 -0.00115739 + atom 30 type 1 force = -0.00010596 0.00010596 -0.00110605 + atom 31 type 1 force = 0.00000000 -0.00007811 -0.00115739 + atom 32 type 1 force = 0.00000000 0.00000000 0.00000150 + atom 33 type 1 force = 0.00000000 0.00007811 -0.00115739 + atom 34 type 1 force = 0.00010596 -0.00010596 -0.00110605 + atom 35 type 1 force = 0.00007811 0.00000000 -0.00115739 + atom 36 type 1 force = 0.00010596 0.00010596 -0.00110605 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00091495 + + Total force = 0.003943 Total SCF correction = 0.000028 + Energy error = 1.6E-04 Ry + Gradient error = 1.2E-03 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1463.0941817192 Ry + energy new = -1463.0943397699 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0167078048 bohr + new conv_thr = 0.0000000012 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999964 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999932 0.0000000000 0 0 0 +Al 0.9999999964 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999964 0.9999999964 0.0000000000 0 0 0 +Al 0.9999999964 1.9999999932 0.0000000000 0 0 0 +Al 1.9999999932 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999932 0.9999999964 0.0000000000 0 0 0 +Al 1.9999999932 1.9999999932 0.0000000000 0 0 0 +Al 0.4999999983 0.4999999983 0.7071067666 0 0 0 +Al 0.4999999983 1.4999999949 0.7071067666 0 0 0 +Al 0.4999999983 2.4999999914 0.7071067666 0 0 0 +Al 1.4999999949 0.4999999983 0.7071067666 0 0 0 +Al 1.4999999949 1.4999999949 0.7071067666 0 0 0 +Al 1.4999999949 2.4999999914 0.7071067666 0 0 0 +Al 2.4999999914 0.4999999983 0.7071067666 0 0 0 +Al 2.4999999914 1.4999999949 0.7071067666 0 0 0 +Al 2.4999999914 2.4999999914 0.7071067666 0 0 0 +Al 0.0000000000 0.0000000000 1.4348312671 +Al 0.0000000000 1.0007301936 1.4355105936 +Al 0.0000000000 1.9992697961 1.4355105936 +Al 1.0007301936 0.0000000000 1.4355105936 +Al 0.9913285342 0.9913285342 1.4282456697 +Al 0.9913285342 2.0086714554 1.4282456697 +Al 1.9992697961 0.0000000000 1.4355105936 +Al 2.0086714554 0.9913285342 1.4282456697 +Al 2.0086714554 2.0086714554 1.4282456697 +Al 0.5017610339 0.5017610339 2.1637788153 +Al 0.4978844506 1.4999999949 2.1800260768 +Al 0.5017610339 2.4982389558 2.1637788153 +Al 1.4999999949 0.4978844506 2.1800260768 +Al 1.4999999949 1.4999999949 2.0585373213 +Al 1.4999999949 2.5021155390 2.1800260768 +Al 2.4982389558 0.5017610339 2.1637788153 +Al 2.5021155390 1.4999999949 2.1800260768 +Al 2.4982389558 2.4982389558 2.1637788153 +O 1.4999999984 1.4999999984 2.6468506655 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.533E-04 0.000E+00 + + total cpu time spent up to now is 1216.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 4.72E-08, avg # of iterations = 6.7 + + negative rho (up, down): 5.618E-04 0.000E+00 + + total cpu time spent up to now is 1248.1 secs + + total energy = -1463.09452696 Ry + estimated scf accuracy < 0.00012911 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.13E-07, avg # of iterations = 1.0 + + negative rho (up, down): 5.600E-04 0.000E+00 + + total cpu time spent up to now is 1260.7 secs + + total energy = -1463.09451622 Ry + estimated scf accuracy < 0.00005144 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.51E-08, avg # of iterations = 3.5 + + negative rho (up, down): 5.527E-04 0.000E+00 + + total cpu time spent up to now is 1275.3 secs + + total energy = -1463.09452475 Ry + estimated scf accuracy < 0.00000186 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-09, avg # of iterations = 8.7 + + negative rho (up, down): 5.524E-04 0.000E+00 + + total cpu time spent up to now is 1293.5 secs + + total energy = -1463.09452580 Ry + estimated scf accuracy < 0.00000297 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-09, avg # of iterations = 1.2 + + negative rho (up, down): 5.544E-04 0.000E+00 + + total cpu time spent up to now is 1305.9 secs + + total energy = -1463.09452514 Ry + estimated scf accuracy < 0.00000379 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.63E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.555E-04 0.000E+00 + + total cpu time spent up to now is 1319.4 secs + + total energy = -1463.09452524 Ry + estimated scf accuracy < 0.00000059 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.21E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.559E-04 0.000E+00 + + total cpu time spent up to now is 1334.3 secs + + total energy = -1463.09452532 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.47E-11, avg # of iterations = 7.3 + + negative rho (up, down): 5.547E-04 0.000E+00 + + total cpu time spent up to now is 1350.9 secs + + total energy = -1463.09452535 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-11, avg # of iterations = 6.7 + + negative rho (up, down): 5.524E-04 0.000E+00 + + total cpu time spent up to now is 1366.5 secs + + total energy = -1463.09452537 Ry + estimated scf accuracy < 6.5E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.72E-12, avg # of iterations = 7.5 + + negative rho (up, down): 5.515E-04 0.000E+00 + + total cpu time spent up to now is 1382.1 secs + + total energy = -1463.09452538 Ry + estimated scf accuracy < 3.6E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.17E-12, avg # of iterations = 5.5 + + negative rho (up, down): 5.492E-04 0.000E+00 + + total cpu time spent up to now is 1398.4 secs + + total energy = -1463.09452538 Ry + estimated scf accuracy < 6.2E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.17E-12, avg # of iterations = 2.5 + + negative rho (up, down): 5.478E-04 0.000E+00 + + total cpu time spent up to now is 1412.3 secs + + total energy = -1463.09452538 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.17E-12, avg # of iterations = 1.3 + + negative rho (up, down): 5.474E-04 0.000E+00 + + total cpu time spent up to now is 1425.1 secs + + total energy = -1463.09452538 Ry + estimated scf accuracy < 4.3E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.17E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.453E-04 0.000E+00 + + total cpu time spent up to now is 1436.0 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8047 -10.6066 -9.2610 -8.9452 -8.9383 -8.2853 -8.2757 -7.6223 + -7.6185 -7.2970 -7.1271 -6.9655 -6.9562 -6.6551 -6.6325 -6.0008 + -5.9919 -5.5555 -5.4763 -5.3547 -5.3507 -4.9071 -4.8371 -4.7207 + -4.3187 -3.9265 -3.4379 -3.4200 -3.3428 -3.3126 -2.8671 -2.8589 + -2.7980 -2.4133 -2.2877 -2.2814 -2.1759 -2.1639 -2.1168 -2.0538 + -2.0059 -1.9727 -1.8384 -1.7970 -1.6379 -1.4361 -1.1782 -1.0409 + -0.9226 -0.8678 -0.7205 -0.6756 -0.5926 -0.5199 -0.4893 -0.4192 + -0.2877 -0.2282 0.0064 0.0441 0.0868 0.2002 0.2693 0.3041 + 0.3702 0.4307 0.6693 0.9139 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8047 -10.4950 -9.4946 -9.1509 -8.8314 -8.1731 -8.1623 -7.8425 + -7.5195 -7.5057 -7.1871 -7.0171 -6.8537 -6.5336 -6.2124 -6.0429 + -5.8918 -5.8838 -5.4014 -5.2476 -4.7709 -4.6155 -4.5907 -4.4666 + -4.2369 -4.1180 -3.9812 -3.8233 -3.3494 -3.3260 -3.3028 -3.0499 + -2.8333 -2.6313 -2.5292 -2.4589 -2.4077 -2.2474 -2.0977 -2.0499 + -1.9941 -1.9295 -1.8098 -1.7567 -1.6793 -1.3932 -1.2723 -1.2453 + -1.2322 -1.0899 -0.9959 -0.9320 -0.7905 -0.6881 -0.4637 -0.2688 + -0.1331 0.0053 0.0192 0.2631 0.3237 0.4381 0.5433 0.6436 + 0.7098 0.8757 1.0137 1.0447 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8047 -10.2721 -9.9383 -8.9318 -8.6117 -8.6008 -8.2811 -7.9514 + -7.6232 -7.2944 -6.9723 -6.8027 -6.6510 -6.6345 -6.4619 -6.3128 + -5.6749 -5.3406 -5.1929 -5.0341 -4.8773 -4.5578 -4.4043 -4.3901 + -4.2541 -4.0959 -4.0183 -3.7753 -3.6786 -3.4831 -3.3281 -3.1496 + -3.1161 -2.8983 -2.7968 -2.6468 -2.5549 -2.3234 -2.2685 -2.2164 + -2.0103 -1.8650 -1.8339 -1.7733 -1.7442 -1.6310 -1.5615 -1.4833 + -1.4200 -1.2027 -1.0769 -0.8687 -0.6204 -0.5746 -0.3208 -0.2402 + -0.0439 -0.0258 0.1802 0.3561 0.4552 0.5469 0.6016 0.6424 + 0.7548 1.0665 1.2293 1.4754 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8047 -10.3835 -9.3868 -9.3809 -9.0410 -8.3909 -8.0618 -8.0490 + -7.4109 -7.3981 -7.0805 -6.9010 -6.4392 -6.4154 -6.1157 -6.0956 + -5.9891 -5.8730 -5.1424 -5.1411 -4.9799 -4.5114 -4.4956 -4.4713 + -4.1454 -4.0497 -4.0027 -3.5648 -3.5355 -3.3124 -3.2797 -3.2527 + -3.2140 -3.1647 -3.1124 -3.1121 -2.5506 -2.2927 -2.2772 -2.2326 + -2.2065 -1.8494 -1.7812 -1.6730 -1.4488 -1.2666 -1.0605 -1.0114 + -0.9701 -0.8470 -0.7448 -0.7402 -0.7207 -0.6814 -0.5975 -0.4064 + -0.3436 -0.1699 0.0555 0.1307 0.3265 0.5655 0.5957 0.6042 + 0.7819 0.8777 1.0421 1.0990 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8047 -10.1607 -9.8273 -9.1625 -8.8318 -8.8214 -8.4921 -7.8373 + -7.5110 -7.1866 -6.8607 -6.6958 -6.5335 -6.3630 -5.8899 -5.7217 + -5.5810 -5.5640 -5.5534 -5.3953 -5.2291 -4.6155 -4.2973 -4.2885 + -4.2554 -3.9637 -3.9345 -3.8358 -3.6881 -3.6031 -3.5243 -3.3573 + -3.2286 -3.0642 -3.0027 -2.8335 -2.8054 -2.6912 -2.5175 -2.4076 + -2.3471 -1.9622 -1.8214 -1.7635 -1.5440 -1.4663 -1.2821 -1.1143 + -1.0732 -0.7524 -0.6588 -0.5989 -0.5180 -0.4568 -0.4133 -0.3401 + -0.2738 -0.0127 0.0507 0.3752 0.4476 0.6712 0.7084 0.7403 + 0.7806 0.9166 0.9792 1.1749 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8047 -9.9383 -9.6079 -9.6028 -9.2730 -8.6029 -8.2818 -8.2654 + -7.9457 -6.4859 -6.3262 -6.3104 -6.2063 -6.0988 -6.0045 -5.9824 + -5.8091 -5.3718 -5.3394 -5.0495 -5.0283 -5.0257 -5.0048 -4.7038 + -4.6968 -4.0837 -4.0686 -3.8022 -3.7318 -3.7169 -3.4860 -3.3446 + -3.1431 -3.0822 -2.9959 -2.9213 -2.7500 -2.7335 -2.4335 -2.3486 + -2.1672 -1.9959 -1.8470 -1.7478 -1.5996 -1.5890 -1.3307 -1.2164 + -1.2097 -1.0589 -0.9432 -0.9118 -0.6258 -0.3940 -0.1875 -0.0409 + 0.2387 0.2753 0.3069 0.5995 0.6590 0.7091 0.7482 0.7834 + 0.8412 0.9372 0.9548 1.0712 + + the Fermi energy is -0.0909 ev + +! total energy = -1463.09452538 Ry + total all-electron energy = -17633.081555 Ry + estimated scf accuracy < 1.1E-09 Ry + smearing contrib. (-TS) = 0.00521394 Ry + internal energy E=F+TS = -1463.09973932 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1636.05115283 Ry + hartree contribution = 846.72066819 Ry + xc contribution = -98.51722097 Ry + ewald contribution = 682.69989871 Ry + one-center paw contrib. = -1257.95193242 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.453E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00430702 + atom 2 type 1 force = 0.00000000 0.00039234 -0.00484618 + atom 3 type 1 force = 0.00000000 -0.00039234 -0.00484618 + atom 4 type 1 force = 0.00039234 0.00000000 -0.00484618 + atom 5 type 1 force = -0.00020434 -0.00020434 -0.00363092 + atom 6 type 1 force = -0.00020434 0.00020434 -0.00363092 + atom 7 type 1 force = -0.00039234 0.00000000 -0.00484618 + atom 8 type 1 force = 0.00020434 -0.00020434 -0.00363092 + atom 9 type 1 force = 0.00020434 0.00020434 -0.00363092 + atom 10 type 1 force = -0.00165962 -0.00165962 0.00515398 + atom 11 type 1 force = -0.00049948 0.00000000 0.00561848 + atom 12 type 1 force = -0.00165962 0.00165962 0.00515398 + atom 13 type 1 force = 0.00000000 -0.00049948 0.00561848 + atom 14 type 1 force = 0.00000000 0.00000000 0.00711418 + atom 15 type 1 force = 0.00000000 0.00049948 0.00561848 + atom 16 type 1 force = 0.00165962 -0.00165962 0.00515398 + atom 17 type 1 force = 0.00049948 0.00000000 0.00561848 + atom 18 type 1 force = 0.00165962 0.00165962 0.00515398 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00056019 + atom 20 type 1 force = 0.00000000 -0.00003919 -0.00059333 + atom 21 type 1 force = 0.00000000 0.00003919 -0.00059333 + atom 22 type 1 force = -0.00003919 0.00000000 -0.00059333 + atom 23 type 1 force = 0.00001174 0.00001174 -0.00045249 + atom 24 type 1 force = 0.00001174 -0.00001174 -0.00045249 + atom 25 type 1 force = 0.00003919 0.00000000 -0.00059333 + atom 26 type 1 force = -0.00001174 0.00001174 -0.00045249 + atom 27 type 1 force = -0.00001174 -0.00001174 -0.00045249 + atom 28 type 1 force = -0.00004475 -0.00004475 -0.00081424 + atom 29 type 1 force = -0.00008316 0.00000000 -0.00083642 + atom 30 type 1 force = -0.00004475 0.00004475 -0.00081424 + atom 31 type 1 force = 0.00000000 -0.00008316 -0.00083642 + atom 32 type 1 force = 0.00000000 0.00000000 0.00002100 + atom 33 type 1 force = 0.00000000 0.00008316 -0.00083642 + atom 34 type 1 force = 0.00004475 -0.00004475 -0.00081424 + atom 35 type 1 force = 0.00008316 0.00000000 -0.00083642 + atom 36 type 1 force = 0.00004475 0.00004475 -0.00081424 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00066346 + + Total force = 0.002913 Total SCF correction = 0.000041 + Energy error = 1.9E-04 Ry + Gradient error = 8.4E-04 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1463.0943397699 Ry + energy new = -1463.0945253759 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0250617072 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999942 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999942 0.0000000000 0 0 0 +Al 1.9999999942 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999942 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999942 1.9999999942 0.0000000000 0 0 0 +Al 0.4999999985 0.4999999985 0.7071067669 0 0 0 +Al 0.4999999985 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999985 2.4999999926 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999985 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999926 0.7071067669 0 0 0 +Al 2.4999999926 0.4999999985 0.7071067669 0 0 0 +Al 2.4999999926 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999926 2.4999999926 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.4309144693 +Al 0.0000000000 1.0007502254 1.4327435462 +Al 0.0000000000 1.9992497657 1.4327435462 +Al 1.0007502254 0.0000000000 1.4327435462 +Al 0.9915951116 0.9915951116 1.4263039695 +Al 0.9915951116 2.0084048795 1.4263039695 +Al 1.9992497657 0.0000000000 1.4327435462 +Al 2.0084048795 0.9915951116 1.4263039695 +Al 2.0084048795 2.0084048795 1.4263039695 +Al 0.5013388253 0.5013388253 2.1593834100 +Al 0.4975138142 1.4999999957 2.1753950204 +Al 0.5013388253 2.4986611658 2.1593834100 +Al 1.4999999957 0.4975138142 2.1753950204 +Al 1.4999999957 1.4999999957 2.0567493622 +Al 1.4999999957 2.5024861769 2.1753950204 +Al 2.4986611658 0.5013388253 2.1593834100 +Al 2.5024861769 1.4999999957 2.1753950204 +Al 2.4986611658 2.4986611658 2.1593834100 +O 1.4999999992 1.4999999992 2.6448372359 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.588E-04 0.000E+00 + + total cpu time spent up to now is 1446.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 5.0 + + negative rho (up, down): 6.202E-04 0.000E+00 + + total cpu time spent up to now is 1465.3 secs + + total energy = -1463.09469008 Ry + estimated scf accuracy < 0.00013563 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.19E-07, avg # of iterations = 5.7 + + negative rho (up, down): 6.411E-04 0.000E+00 + + total cpu time spent up to now is 1480.4 secs + + total energy = -1463.09468916 Ry + estimated scf accuracy < 0.00009811 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.093E-04 0.000E+00 + + total cpu time spent up to now is 1493.8 secs + + total energy = -1463.09468970 Ry + estimated scf accuracy < 0.00002606 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-08, avg # of iterations = 5.3 + + negative rho (up, down): 5.891E-04 0.000E+00 + + total cpu time spent up to now is 1509.8 secs + + total energy = -1463.09469460 Ry + estimated scf accuracy < 0.00000307 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.69E-09, avg # of iterations = 7.5 + + negative rho (up, down): 6.166E-04 0.000E+00 + + total cpu time spent up to now is 1526.9 secs + + total energy = -1463.09469556 Ry + estimated scf accuracy < 0.00000307 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.69E-09, avg # of iterations = 2.3 + + negative rho (up, down): 5.568E-04 0.000E+00 + + total cpu time spent up to now is 1541.2 secs + + total energy = -1463.09469489 Ry + estimated scf accuracy < 0.00001095 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.69E-09, avg # of iterations = 2.2 + + negative rho (up, down): 5.570E-04 0.000E+00 + + total cpu time spent up to now is 1554.6 secs + + total energy = -1463.09469521 Ry + estimated scf accuracy < 0.00000083 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.32E-10, avg # of iterations = 5.8 + + negative rho (up, down): 5.561E-04 0.000E+00 + + total cpu time spent up to now is 1569.5 secs + + total energy = -1463.09469520 Ry + estimated scf accuracy < 0.00000022 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.91E-10, avg # of iterations = 5.8 + + negative rho (up, down): 5.550E-04 0.000E+00 + + total cpu time spent up to now is 1585.6 secs + + total energy = -1463.09469528 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.87E-11, avg # of iterations = 4.5 + + negative rho (up, down): 5.536E-04 0.000E+00 + + total cpu time spent up to now is 1599.8 secs + + total energy = -1463.09469529 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.86E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.503E-04 0.000E+00 + + total cpu time spent up to now is 1612.7 secs + + total energy = -1463.09469530 Ry + estimated scf accuracy < 3.8E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.32E-12, avg # of iterations = 10.2 + + negative rho (up, down): 5.501E-04 0.000E+00 + + total cpu time spent up to now is 1632.0 secs + + total energy = -1463.09469531 Ry + estimated scf accuracy < 5.1E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.32E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.460E-04 0.000E+00 + + total cpu time spent up to now is 1642.9 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.8011 -10.6238 -9.2686 -8.9624 -8.9555 -8.3026 -8.2930 -7.6302 + -7.6255 -7.3143 -7.1330 -6.9735 -6.9631 -6.6723 -6.6501 -6.0152 + -6.0023 -5.5604 -5.4820 -5.3623 -5.3576 -4.9122 -4.8430 -4.7278 + -4.3145 -3.9314 -3.4550 -3.4353 -3.3496 -3.3174 -2.8636 -2.8543 + -2.8001 -2.4137 -2.2872 -2.2850 -2.1796 -2.1788 -2.1325 -2.0501 + -2.0212 -1.9902 -1.8531 -1.7989 -1.6412 -1.4356 -1.1955 -1.0389 + -0.9288 -0.8725 -0.7290 -0.6802 -0.5988 -0.5164 -0.4888 -0.4344 + -0.2881 -0.2282 -0.0009 0.0447 0.0897 0.1922 0.2611 0.3014 + 0.3574 0.4151 0.6672 0.9093 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.8011 -10.5122 -9.5119 -9.1585 -8.8486 -8.1891 -8.1711 -7.8598 + -7.5337 -7.5163 -7.2045 -7.0231 -6.8611 -6.5410 -6.2197 -6.0486 + -5.9068 -5.8935 -5.4068 -5.2651 -4.7763 -4.6226 -4.6079 -4.4711 + -4.2345 -4.1218 -3.9884 -3.8284 -3.3573 -3.3360 -3.3044 -3.0671 + -2.8311 -2.6329 -2.5434 -2.4680 -2.4157 -2.2491 -2.1016 -2.0639 + -1.9952 -1.9281 -1.8106 -1.7609 -1.6787 -1.3946 -1.2746 -1.2591 + -1.2416 -1.0913 -0.9954 -0.9350 -0.8067 -0.6915 -0.4653 -0.2665 + -0.1496 -0.0009 0.0161 0.2605 0.3267 0.4337 0.5405 0.6468 + 0.7089 0.8730 1.0036 1.0384 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.8011 -10.2893 -9.9556 -8.9393 -8.6286 -8.6087 -8.2984 -7.9687 + -7.6405 -7.3018 -6.9797 -6.8086 -6.6639 -6.6464 -6.4676 -6.3201 + -5.6924 -5.3478 -5.1984 -5.0514 -4.8825 -4.5633 -4.4215 -4.3970 + -4.2590 -4.1126 -4.0149 -3.7804 -3.6758 -3.5005 -3.3326 -3.1569 + -3.1329 -2.9046 -2.8130 -2.6455 -2.5556 -2.3220 -2.2712 -2.2184 + -2.0121 -1.8752 -1.8428 -1.7731 -1.7435 -1.6339 -1.5770 -1.4833 + -1.4194 -1.2051 -1.0780 -0.8720 -0.6246 -0.5790 -0.3271 -0.2401 + -0.0482 -0.0233 0.1816 0.3529 0.4575 0.5467 0.5853 0.6273 + 0.7537 1.0695 1.2303 1.4713 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.8011 -10.4007 -9.4040 -9.3981 -9.0486 -8.4082 -8.0697 -8.0561 + -7.4281 -7.4155 -7.0878 -6.9070 -6.4563 -6.4330 -6.1223 -6.1037 + -5.9940 -5.8794 -5.1494 -5.1486 -4.9852 -4.5286 -4.5129 -4.4889 + -4.1421 -4.0547 -4.0064 -3.5816 -3.5530 -3.3102 -3.2863 -3.2591 + -3.2177 -3.1610 -3.1172 -3.1172 -2.5502 -2.2946 -2.2863 -2.2482 + -2.2054 -1.8488 -1.7769 -1.6732 -1.4486 -1.2684 -1.0643 -1.0155 + -0.9692 -0.8610 -0.7562 -0.7457 -0.7211 -0.6985 -0.5985 -0.4151 + -0.3574 -0.1694 0.0558 0.1310 0.3250 0.5607 0.5899 0.5965 + 0.7855 0.8706 1.0322 1.0921 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.8011 -10.1780 -9.8445 -9.1798 -8.8487 -8.8293 -8.4996 -7.8448 + -7.5185 -7.2039 -6.8780 -6.7016 -6.5509 -6.3685 -5.8971 -5.7276 + -5.5945 -5.5814 -5.5647 -5.4007 -5.2363 -4.6329 -4.3075 -4.2974 + -4.2676 -3.9794 -3.9318 -3.8401 -3.7049 -3.5991 -3.5293 -3.3638 + -3.2330 -3.0660 -3.0033 -2.8501 -2.8054 -2.6948 -2.5228 -2.4100 + -2.3513 -1.9638 -1.8228 -1.7649 -1.5434 -1.4680 -1.2816 -1.1167 + -1.0738 -0.7509 -0.6610 -0.5975 -0.5333 -0.4718 -0.4176 -0.3494 + -0.2792 -0.0128 0.0502 0.3599 0.4440 0.6628 0.7061 0.7335 + 0.7742 0.9122 0.9730 1.1770 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.8011 -9.9556 -9.6251 -9.6200 -9.2903 -8.6105 -8.2897 -8.2725 + -7.9531 -6.4916 -6.3435 -6.3277 -6.2113 -6.1052 -6.0217 -6.0000 + -5.8143 -5.3887 -5.3572 -5.0667 -5.0422 -5.0351 -5.0137 -4.7110 + -4.7040 -4.0902 -4.0760 -3.8063 -3.7398 -3.7141 -3.4806 -3.3404 + -3.1414 -3.0830 -3.0006 -2.9377 -2.7547 -2.7388 -2.4505 -2.3499 + -2.1705 -1.9988 -1.8528 -1.7535 -1.6027 -1.5917 -1.3306 -1.2177 + -1.2120 -1.0739 -0.9402 -0.9123 -0.6388 -0.3947 -0.1822 -0.0369 + 0.2402 0.2792 0.2995 0.5980 0.6445 0.7061 0.7412 0.7705 + 0.8231 0.9403 0.9530 1.0688 + + the Fermi energy is -0.0953 ev + +! total energy = -1463.09469532 Ry + total all-electron energy = -17633.081725 Ry + estimated scf accuracy < 7.8E-10 Ry + smearing contrib. (-TS) = 0.00576420 Ry + internal energy E=F+TS = -1463.10045952 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1639.60235786 Ry + hartree contribution = 848.48384961 Ry + xc contribution = -98.54428322 Ry + ewald contribution = 684.51822337 Ry + one-center paw contrib. = -1257.95589141 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.460E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00438571 + atom 2 type 1 force = 0.00000000 0.00039426 -0.00490276 + atom 3 type 1 force = 0.00000000 -0.00039426 -0.00490276 + atom 4 type 1 force = 0.00039426 0.00000000 -0.00490276 + atom 5 type 1 force = -0.00020609 -0.00020609 -0.00367587 + atom 6 type 1 force = -0.00020609 0.00020609 -0.00367587 + atom 7 type 1 force = -0.00039426 0.00000000 -0.00490276 + atom 8 type 1 force = 0.00020609 -0.00020609 -0.00367587 + atom 9 type 1 force = 0.00020609 0.00020609 -0.00367587 + atom 10 type 1 force = -0.00157336 -0.00157336 0.00445909 + atom 11 type 1 force = -0.00045418 0.00000000 0.00499132 + atom 12 type 1 force = -0.00157336 0.00157336 0.00445909 + atom 13 type 1 force = 0.00000000 -0.00045418 0.00499132 + atom 14 type 1 force = 0.00000000 0.00000000 0.00658283 + atom 15 type 1 force = 0.00000000 0.00045418 0.00499132 + atom 16 type 1 force = 0.00157336 -0.00157336 0.00445909 + atom 17 type 1 force = 0.00045418 0.00000000 0.00499132 + atom 18 type 1 force = 0.00157336 0.00157336 0.00445909 + atom 19 type 1 force = 0.00000000 0.00000000 0.00006092 + atom 20 type 1 force = 0.00000000 -0.00007329 -0.00035930 + atom 21 type 1 force = 0.00000000 0.00007329 -0.00035930 + atom 22 type 1 force = -0.00007329 0.00000000 -0.00035930 + atom 23 type 1 force = -0.00003806 -0.00003806 -0.00030887 + atom 24 type 1 force = -0.00003806 0.00003806 -0.00030887 + atom 25 type 1 force = 0.00007329 0.00000000 -0.00035930 + atom 26 type 1 force = 0.00003806 -0.00003806 -0.00030887 + atom 27 type 1 force = 0.00003806 0.00003806 -0.00030887 + atom 28 type 1 force = 0.00004098 0.00004098 -0.00036302 + atom 29 type 1 force = -0.00007931 0.00000000 -0.00034637 + atom 30 type 1 force = 0.00004098 -0.00004098 -0.00036302 + atom 31 type 1 force = 0.00000000 -0.00007931 -0.00034637 + atom 32 type 1 force = 0.00000000 0.00000000 0.00002923 + atom 33 type 1 force = 0.00000000 0.00007931 -0.00034637 + atom 34 type 1 force = -0.00004098 0.00004098 -0.00036302 + atom 35 type 1 force = 0.00007931 0.00000000 -0.00034637 + atom 36 type 1 force = -0.00004098 -0.00004098 -0.00036302 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00026417 + + Total force = 0.001432 Total SCF correction = 0.000004 + Energy error = 1.7E-04 Ry + Gradient error = 3.6E-04 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1463.0945253759 Ry + energy new = -1463.0946953165 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0157098736 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4291457179 +Al 0.0000000000 1.0007151822 1.4309395020 +Al 0.0000000000 1.9992848093 1.4309395020 +Al 1.0007151822 0.0000000000 1.4309395020 +Al 0.9916775500 0.9916775500 1.4249834437 +Al 0.9916775500 2.0083224414 1.4249834437 +Al 1.9992848093 0.0000000000 1.4309395020 +Al 2.0083224414 0.9916775500 1.4249834437 +Al 2.0083224414 2.0083224414 1.4249834437 +Al 0.5012291195 0.5012291195 2.1565914875 +Al 0.4971216339 1.4999999958 2.1725092986 +Al 0.5012291195 2.4987708720 2.1565914875 +Al 1.4999999958 0.4971216339 2.1725092986 +Al 1.4999999958 1.4999999958 2.0556244476 +Al 1.4999999958 2.5028783576 2.1725092986 +Al 2.4987708720 0.5012291195 2.1565914875 +Al 2.5028783576 1.4999999958 2.1725092986 +Al 2.4987708720 2.4987708720 2.1565914875 +O 1.4999999993 1.4999999993 2.6435558304 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.540E-04 0.000E+00 + + total cpu time spent up to now is 1653.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 4.7 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 5.14E-08, avg # of iterations = 7.2 + + negative rho (up, down): 5.756E-04 0.000E+00 + + total cpu time spent up to now is 1685.1 secs + + total energy = -1463.09473903 Ry + estimated scf accuracy < 0.00011015 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.66E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.857E-04 0.000E+00 + + total cpu time spent up to now is 1697.6 secs + + total energy = -1463.09472921 Ry + estimated scf accuracy < 0.00004564 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.00E-08, avg # of iterations = 3.8 + + negative rho (up, down): 5.699E-04 0.000E+00 + + total cpu time spent up to now is 1712.1 secs + + total energy = -1463.09473691 Ry + estimated scf accuracy < 0.00000201 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.76E-09, avg # of iterations = 7.0 + + negative rho (up, down): 5.723E-04 0.000E+00 + + total cpu time spent up to now is 1729.6 secs + + total energy = -1463.09473785 Ry + estimated scf accuracy < 0.00000216 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.76E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.528E-04 0.000E+00 + + total cpu time spent up to now is 1742.1 secs + + total energy = -1463.09473708 Ry + estimated scf accuracy < 0.00000336 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.76E-09, avg # of iterations = 2.2 + + negative rho (up, down): 5.526E-04 0.000E+00 + + total cpu time spent up to now is 1755.7 secs + + total energy = -1463.09473736 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.16E-10, avg # of iterations = 8.5 + + negative rho (up, down): 5.537E-04 0.000E+00 + + total cpu time spent up to now is 1773.6 secs + + total energy = -1463.09473742 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.72E-11, avg # of iterations = 7.7 + + negative rho (up, down): 5.532E-04 0.000E+00 + + total cpu time spent up to now is 1790.3 secs + + total energy = -1463.09473744 Ry + estimated scf accuracy < 4.5E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.97E-12, avg # of iterations = 6.7 + + negative rho (up, down): 5.527E-04 0.000E+00 + + total cpu time spent up to now is 1807.8 secs + + total energy = -1463.09473745 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.97E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.518E-04 0.000E+00 + + total cpu time spent up to now is 1820.7 secs + + total energy = -1463.09473745 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.97E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.501E-04 0.000E+00 + + total cpu time spent up to now is 1833.6 secs + + total energy = -1463.09473745 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.97E-12, avg # of iterations = 4.2 + + negative rho (up, down): 5.492E-04 0.000E+00 + + total cpu time spent up to now is 1849.3 secs + + total energy = -1463.09473745 Ry + estimated scf accuracy < 3.7E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.22E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.480E-04 0.000E+00 + + total cpu time spent up to now is 1862.0 secs + + total energy = -1463.09473745 Ry + estimated scf accuracy < 3.0E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.66E-12, avg # of iterations = 2.2 + + negative rho (up, down): 5.466E-04 0.000E+00 + + total cpu time spent up to now is 1874.0 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.7984 -10.6348 -9.2734 -8.9731 -8.9668 -8.3133 -8.3043 -7.6354 + -7.6298 -7.3253 -7.1369 -6.9788 -6.9671 -6.6833 -6.6611 -6.0258 + -6.0075 -5.5640 -5.4854 -5.3668 -5.3622 -4.9158 -4.8461 -4.7324 + -4.3120 -3.9345 -3.4660 -3.4453 -3.3532 -3.3204 -2.8612 -2.8518 + -2.8015 -2.4141 -2.2874 -2.2871 -2.1894 -2.1811 -2.1416 -2.0477 + -2.0311 -2.0017 -1.8627 -1.7997 -1.6428 -1.4351 -1.2065 -1.0377 + -0.9326 -0.8757 -0.7346 -0.6832 -0.6026 -0.5146 -0.4895 -0.4431 + -0.2885 -0.2284 -0.0055 0.0450 0.0916 0.1868 0.2563 0.3000 + 0.3495 0.4051 0.6661 0.9063 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.7984 -10.5232 -9.5228 -9.1634 -8.8596 -8.1997 -8.1763 -7.8708 + -7.5437 -7.5220 -7.2155 -7.0269 -6.8658 -6.5457 -6.2244 -6.0523 + -5.9175 -5.8984 -5.4102 -5.2761 -4.7797 -4.6273 -4.6187 -4.4740 + -4.2333 -4.1240 -3.9928 -3.8315 -3.3636 -3.3434 -3.3031 -3.0781 + -2.8295 -2.6338 -2.5529 -2.4747 -2.4195 -2.2499 -2.1043 -2.0730 + -1.9956 -1.9272 -1.8112 -1.7634 -1.6784 -1.3958 -1.2773 -1.2675 + -1.2467 -1.0922 -0.9950 -0.9373 -0.8167 -0.6934 -0.4661 -0.2655 + -0.1596 -0.0051 0.0140 0.2589 0.3285 0.4305 0.5390 0.6485 + 0.7082 0.8714 0.9969 1.0340 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.7984 -10.3003 -9.9666 -8.9442 -8.6394 -8.6136 -8.3093 -7.9797 + -7.6515 -7.3066 -6.9844 -6.8124 -6.6732 -6.6527 -6.4712 -6.3246 + -5.7035 -5.3524 -5.2017 -5.0625 -4.8857 -4.5667 -4.4325 -4.4014 + -4.2621 -4.1234 -4.0126 -3.7838 -3.6739 -3.5116 -3.3354 -3.1617 + -3.1435 -2.9088 -2.8231 -2.6444 -2.5559 -2.3212 -2.2729 -2.2194 + -2.0131 -1.8829 -1.8472 -1.7734 -1.7428 -1.6362 -1.5866 -1.4833 + -1.4189 -1.2065 -1.0786 -0.8742 -0.6272 -0.5820 -0.3312 -0.2399 + -0.0509 -0.0216 0.1821 0.3509 0.4590 0.5457 0.5753 0.6182 + 0.7528 1.0715 1.2307 1.4685 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.7984 -10.4117 -9.4147 -9.4094 -9.0534 -8.4192 -8.0749 -8.0605 + -7.4388 -7.4268 -7.0926 -6.9107 -6.4673 -6.4441 -6.1264 -6.1090 + -5.9976 -5.8829 -5.1541 -5.1531 -4.9885 -4.5396 -4.5240 -4.4999 + -4.1401 -4.0583 -4.0082 -3.5920 -3.5644 -3.3092 -3.2905 -3.2634 + -3.2196 -3.1583 -3.1205 -3.1203 -2.5501 -2.2954 -2.2924 -2.2581 + -2.2044 -1.8481 -1.7742 -1.6734 -1.4487 -1.2694 -1.0669 -1.0184 + -0.9685 -0.8705 -0.7656 -0.7463 -0.7221 -0.7086 -0.5989 -0.4214 + -0.3654 -0.1691 0.0562 0.1311 0.3236 0.5576 0.5862 0.5919 + 0.7874 0.8662 1.0250 1.0879 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.7984 -10.1890 -9.8555 -9.1908 -8.8596 -8.8342 -8.5044 -7.8496 + -7.5232 -7.2149 -6.8891 -6.7053 -6.5620 -6.3721 -5.9017 -5.7313 + -5.6038 -5.5924 -5.5712 -5.4041 -5.2409 -4.6439 -4.3151 -4.3028 + -4.2745 -3.9899 -3.9297 -3.8429 -3.7157 -3.5966 -3.5322 -3.3680 + -3.2358 -3.0676 -3.0030 -2.8608 -2.8055 -2.6967 -2.5262 -2.4117 + -2.3540 -1.9644 -1.8234 -1.7657 -1.5430 -1.4688 -1.2815 -1.1183 + -1.0743 -0.7500 -0.6625 -0.5972 -0.5427 -0.4814 -0.4199 -0.3567 + -0.2813 -0.0133 0.0500 0.3502 0.4418 0.6563 0.7047 0.7303 + 0.7702 0.9094 0.9692 1.1783 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.7984 -9.9665 -9.6358 -9.6313 -9.3013 -8.6153 -8.2949 -8.2769 + -7.9578 -6.4953 -6.3542 -6.3391 -6.2149 -6.1090 -6.0326 -6.0110 + -5.8176 -5.3996 -5.3684 -5.0774 -5.0534 -5.0391 -5.0191 -4.7153 + -4.7088 -4.0945 -4.0804 -3.8092 -3.7451 -3.7121 -3.4775 -3.3375 + -3.1404 -3.0828 -3.0041 -2.9482 -2.7573 -2.7420 -2.4614 -2.3510 + -2.1726 -2.0006 -1.8562 -1.7573 -1.6044 -1.5933 -1.3303 -1.2181 + -1.2137 -1.0836 -0.9382 -0.9126 -0.6477 -0.3950 -0.1792 -0.0342 + 0.2409 0.2817 0.2948 0.5968 0.6346 0.7049 0.7368 0.7624 + 0.8117 0.9419 0.9521 1.0674 + + the Fermi energy is -0.0981 ev + +! total energy = -1463.09473745 Ry + total all-electron energy = -17633.081767 Ry + estimated scf accuracy < 1.8E-10 Ry + smearing contrib. (-TS) = 0.00612192 Ry + internal energy E=F+TS = -1463.10085937 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1641.83673463 Ry + hartree contribution = 849.59388548 Ry + xc contribution = -98.56146797 Ry + ewald contribution = 685.66189529 Ry + one-center paw contrib. = -1257.95843754 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.466E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00442598 + atom 2 type 1 force = 0.00000000 0.00039713 -0.00494100 + atom 3 type 1 force = 0.00000000 -0.00039713 -0.00494100 + atom 4 type 1 force = 0.00039713 0.00000000 -0.00494100 + atom 5 type 1 force = -0.00020781 -0.00020781 -0.00370171 + atom 6 type 1 force = -0.00020781 0.00020781 -0.00370171 + atom 7 type 1 force = -0.00039713 0.00000000 -0.00494100 + atom 8 type 1 force = 0.00020781 -0.00020781 -0.00370171 + atom 9 type 1 force = 0.00020781 0.00020781 -0.00370171 + atom 10 type 1 force = -0.00155753 -0.00155753 0.00403022 + atom 11 type 1 force = -0.00042642 0.00000000 0.00457529 + atom 12 type 1 force = -0.00155753 0.00155753 0.00403022 + atom 13 type 1 force = 0.00000000 -0.00042642 0.00457529 + atom 14 type 1 force = 0.00000000 0.00000000 0.00625014 + atom 15 type 1 force = 0.00000000 0.00042642 0.00457529 + atom 16 type 1 force = 0.00155753 -0.00155753 0.00403022 + atom 17 type 1 force = 0.00042642 0.00000000 0.00457529 + atom 18 type 1 force = 0.00155753 0.00155753 0.00403022 + atom 19 type 1 force = 0.00000000 0.00000000 0.00022695 + atom 20 type 1 force = 0.00000000 -0.00006929 -0.00019900 + atom 21 type 1 force = 0.00000000 0.00006929 -0.00019900 + atom 22 type 1 force = -0.00006929 0.00000000 -0.00019900 + atom 23 type 1 force = 0.00000856 0.00000856 -0.00016391 + atom 24 type 1 force = 0.00000856 -0.00000856 -0.00016391 + atom 25 type 1 force = 0.00006929 0.00000000 -0.00019900 + atom 26 type 1 force = -0.00000856 0.00000856 -0.00016391 + atom 27 type 1 force = -0.00000856 -0.00000856 -0.00016391 + atom 28 type 1 force = 0.00005521 0.00005521 -0.00003582 + atom 29 type 1 force = -0.00000089 0.00000000 -0.00006352 + atom 30 type 1 force = 0.00005521 -0.00005521 -0.00003582 + atom 31 type 1 force = 0.00000000 -0.00000089 -0.00006352 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00007018 + atom 33 type 1 force = 0.00000000 0.00000089 -0.00006352 + atom 34 type 1 force = -0.00005521 0.00005521 -0.00003582 + atom 35 type 1 force = 0.00000089 0.00000000 -0.00006352 + atom 36 type 1 force = -0.00005521 -0.00005521 -0.00003582 + atom 37 type 2 force = 0.00000000 0.00000000 0.00001683 + + Total force = 0.000623 Total SCF correction = 0.000013 + Energy error = 4.2E-05 Ry + Gradient error = 2.3E-04 Ry/Bohr + + bfgs converged in 10 scf cycles and 9 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.0947374536 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4291457179 +Al 0.0000000000 1.0007151822 1.4309395020 +Al 0.0000000000 1.9992848093 1.4309395020 +Al 1.0007151822 0.0000000000 1.4309395020 +Al 0.9916775500 0.9916775500 1.4249834437 +Al 0.9916775500 2.0083224414 1.4249834437 +Al 1.9992848093 0.0000000000 1.4309395020 +Al 2.0083224414 0.9916775500 1.4249834437 +Al 2.0083224414 2.0083224414 1.4249834437 +Al 0.5012291195 0.5012291195 2.1565914875 +Al 0.4971216339 1.4999999958 2.1725092986 +Al 0.5012291195 2.4987708720 2.1565914875 +Al 1.4999999958 0.4971216339 2.1725092986 +Al 1.4999999958 1.4999999958 2.0556244476 +Al 1.4999999958 2.5028783576 2.1725092986 +Al 2.4987708720 0.5012291195 2.1565914875 +Al 2.5028783576 1.4999999958 2.1725092986 +Al 2.4987708720 2.4987708720 2.1565914875 +O 1.4999999993 1.4999999993 2.6435558304 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 8.60s CPU 9.55s WALL ( 1 calls) + electrons : 1679.02s CPU 1767.44s WALL ( 10 calls) + update_pot : 16.36s CPU 17.70s WALL ( 9 calls) + forces : 62.82s CPU 67.90s WALL ( 10 calls) + + Called by init_run: + wfcinit : 5.34s CPU 5.75s WALL ( 1 calls) + potinit : 1.54s CPU 1.77s WALL ( 1 calls) + hinit0 : 0.58s CPU 0.67s WALL ( 1 calls) + + Called by electrons: + c_bands : 993.08s CPU 1018.76s WALL ( 117 calls) + sum_band : 253.17s CPU 277.95s WALL ( 117 calls) + v_of_rho : 115.07s CPU 126.23s WALL ( 119 calls) + newd : 67.15s CPU 85.46s WALL ( 119 calls) + PAW_pot : 65.67s CPU 65.70s WALL ( 128 calls) + mix_rho : 195.38s CPU 204.60s WALL ( 117 calls) + + Called by c_bands: + init_us_2 : 42.42s CPU 43.41s WALL ( 244 calls) + cegterg : 887.71s CPU 909.79s WALL ( 117 calls) + + Called by *egterg: + cdiaghg : 3.44s CPU 3.46s WALL ( 675 calls) + h_psi : 675.72s CPU 693.92s WALL ( 693 calls) + s_psi : 108.91s CPU 109.16s WALL ( 693 calls) + g_psi : 1.78s CPU 1.79s WALL ( 575 calls) + + Called by h_psi: + h_psi:calbec : 99.31s CPU 100.41s WALL ( 693 calls) + vloc_psi : 465.63s CPU 480.23s WALL ( 693 calls) + add_vuspsi : 108.14s CPU 108.26s WALL ( 693 calls) + + General routines + calbec : 140.32s CPU 141.59s WALL ( 859 calls) + fft : 71.42s CPU 79.23s WALL ( 1654 calls) + ffts : 88.29s CPU 94.34s WALL ( 12413 calls) + fftw : 367.68s CPU 381.23s WALL ( 55690 calls) + interpolate : 8.02s CPU 8.47s WALL ( 119 calls) + + Parallel routines + + PWSCF : 29m42.78s CPU 31m22.05s WALL + + + This run was terminated on: 15: 7: 6 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_881110 b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_881110 new file mode 100644 index 0000000..146f9bd --- /dev/null +++ b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_881110 @@ -0,0 +1,614 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 15:11:55 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 15 processors + + MPI processes distributed on 1 nodes + 25189 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + K-points division: npool = 5 + R & G space division: proc/nbgrp/npool/nimage = 3 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 2221 1113 295 364047 128783 17941 + Max 2222 1114 295 364052 128786 17941 + Sum 6665 3341 885 1092149 386353 53823 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4291457 ) + 20 Al tau( 20) = ( 0.0000000 1.0007152 1.4309395 ) + 21 Al tau( 21) = ( 0.0000000 1.9992848 1.4309395 ) + 22 Al tau( 22) = ( 1.0007152 0.0000000 1.4309395 ) + 23 Al tau( 23) = ( 0.9916776 0.9916776 1.4249834 ) + 24 Al tau( 24) = ( 0.9916776 2.0083224 1.4249834 ) + 25 Al tau( 25) = ( 1.9992848 0.0000000 1.4309395 ) + 26 Al tau( 26) = ( 2.0083224 0.9916776 1.4249834 ) + 27 Al tau( 27) = ( 2.0083224 2.0083224 1.4249834 ) + 28 Al tau( 28) = ( 0.5012291 0.5012291 2.1565915 ) + 29 Al tau( 29) = ( 0.4971216 1.5000000 2.1725093 ) + 30 Al tau( 30) = ( 0.5012291 2.4987709 2.1565915 ) + 31 Al tau( 31) = ( 1.5000000 0.4971216 2.1725093 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.0556244 ) + 33 Al tau( 33) = ( 1.5000000 2.5028784 2.1725093 ) + 34 Al tau( 34) = ( 2.4987709 0.5012291 2.1565915 ) + 35 Al tau( 35) = ( 2.5028784 1.5000000 2.1725093 ) + 36 Al tau( 36) = ( 2.4987709 2.4987709 2.1565915 ) + 37 O tau( 37) = ( 1.5000000 1.5000000 2.6435558 ) + + number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0208333 0.0208333 0.0000000), wk = 0.1250000 + k( 2) = ( 0.0208333 0.0625000 0.0000000), wk = 0.2500000 + k( 3) = ( 0.0208333 0.1041667 0.0000000), wk = 0.2500000 + k( 4) = ( 0.0208333 0.1458333 0.0000000), wk = 0.2500000 + k( 5) = ( 0.0625000 0.0625000 0.0000000), wk = 0.1250000 + k( 6) = ( 0.0625000 0.1041667 0.0000000), wk = 0.2500000 + k( 7) = ( 0.0625000 0.1458333 0.0000000), wk = 0.2500000 + k( 8) = ( 0.1041667 0.1041667 0.0000000), wk = 0.1250000 + k( 9) = ( 0.1041667 0.1458333 0.0000000), wk = 0.2500000 + k( 10) = ( 0.1458333 0.1458333 0.0000000), wk = 0.1250000 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 755.24 MB + + Estimated total dynamical RAM > 10.02 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.466E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 12.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 1.00E-05, avg # of iterations = 21.3 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 2.27E-07, avg # of iterations = 15.1 + + negative rho (up, down): 5.944E-04 0.000E+00 + + total cpu time spent up to now is 98.2 secs + + total energy = -1463.09424126 Ry + estimated scf accuracy < 0.00010347 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.08E-08, avg # of iterations = 2.3 + + negative rho (up, down): 6.754E-04 0.000E+00 + + total cpu time spent up to now is 114.7 secs + + total energy = -1463.09424203 Ry + estimated scf accuracy < 0.00003247 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.85E-08, avg # of iterations = 6.9 + + negative rho (up, down): 6.877E-04 0.000E+00 + + total cpu time spent up to now is 135.1 secs + + total energy = -1463.09424815 Ry + estimated scf accuracy < 0.00000090 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.86E-10, avg # of iterations = 12.9 + + negative rho (up, down): 6.567E-04 0.000E+00 + + total cpu time spent up to now is 164.3 secs + + total energy = -1463.09424875 Ry + estimated scf accuracy < 0.00000188 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.86E-10, avg # of iterations = 4.3 + + negative rho (up, down): 6.531E-04 0.000E+00 + + total cpu time spent up to now is 183.9 secs + + total energy = -1463.09424938 Ry + estimated scf accuracy < 0.00000180 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.86E-10, avg # of iterations = 1.5 + + negative rho (up, down): 6.503E-04 0.000E+00 + + total cpu time spent up to now is 199.5 secs + + total energy = -1463.09424937 Ry + estimated scf accuracy < 0.00000187 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.86E-10, avg # of iterations = 1.0 + + negative rho (up, down): 6.275E-04 0.000E+00 + + total cpu time spent up to now is 215.2 secs + + total energy = -1463.09424921 Ry + estimated scf accuracy < 0.00000168 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.86E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.617E-04 0.000E+00 + + total cpu time spent up to now is 230.2 secs + + total energy = -1463.09424900 Ry + estimated scf accuracy < 0.00000063 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-10, avg # of iterations = 4.1 + + negative rho (up, down): 5.586E-04 0.000E+00 + + total cpu time spent up to now is 250.4 secs + + total energy = -1463.09424931 Ry + estimated scf accuracy < 0.00000118 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.529E-04 0.000E+00 + + total cpu time spent up to now is 265.7 secs + + total energy = -1463.09424913 Ry + estimated scf accuracy < 0.00000101 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.467E-04 0.000E+00 + + total cpu time spent up to now is 281.5 secs + + End of self-consistent calculation + + k = 0.0208 0.0208 0.0000 ( 48321 PWs) bands (ev): + + -16.7963 -10.6529 -9.2900 -8.9085 -8.9019 -8.4134 -8.4046 -7.5698 + -7.5661 -7.1838 -7.1575 -7.0770 -7.0537 -6.7010 -6.6789 -6.2037 + -5.8642 -5.4979 -5.4315 -5.3829 -5.3734 -5.0115 -4.9332 -4.9052 + -4.3231 -3.8000 -3.3844 -3.3421 -3.3173 -3.2870 -2.9370 -2.8160 + -2.7938 -2.4849 -2.3529 -2.3468 -2.3167 -2.1938 -2.0734 -2.0530 + -1.8816 -1.8402 -1.8097 -1.7046 -1.6278 -1.5142 -1.2973 -1.0785 + -1.0158 -0.9098 -0.5765 -0.5593 -0.5591 -0.5013 -0.4841 -0.4017 + -0.2641 -0.1499 -0.0698 -0.0102 0.0466 0.1269 0.1732 0.2050 + 0.2820 0.3139 0.5993 0.9535 + + k = 0.0208 0.0625 0.0000 ( 48300 PWs) bands (ev): + + -16.7963 -10.5901 -9.3403 -9.2279 -8.8431 -8.3473 -7.9959 -7.8536 + -7.6085 -7.5066 -7.1201 -7.0912 -7.0044 -6.5278 -6.2867 -6.1433 + -5.8788 -5.8013 -5.6601 -5.3926 -4.9179 -4.8451 -4.4556 -4.3777 + -4.2987 -4.2026 -4.1611 -3.7413 -3.2550 -3.1560 -2.9511 -2.9067 + -2.7238 -2.6277 -2.5784 -2.3058 -2.2801 -2.2498 -2.1965 -2.1016 + -1.9994 -1.9733 -1.8883 -1.7049 -1.4193 -1.3579 -1.2988 -1.2277 + -1.1527 -1.0435 -0.9662 -0.8876 -0.8163 -0.7306 -0.3745 -0.2803 + -0.2136 -0.0556 -0.0330 0.0506 0.2092 0.3160 0.4822 0.5920 + 0.6816 0.7357 0.8492 0.9469 + + k = 0.0208 0.1042 0.0000 ( 48272 PWs) bands (ev): + + -16.7962 -10.4646 -9.7140 -9.1045 -8.7192 -8.3641 -8.2237 -7.9776 + -7.4854 -7.3844 -7.2389 -6.9737 -6.8853 -6.6494 -6.2381 -6.1589 + -5.9226 -5.5394 -5.2753 -5.0616 -5.0425 -4.8005 -4.5666 -4.2656 + -4.1839 -4.0600 -3.8583 -3.7874 -3.7609 -3.4631 -3.4051 -3.1382 + -2.9750 -2.7251 -2.4885 -2.4696 -2.3495 -2.2965 -2.1703 -2.0539 + -1.9591 -1.9363 -1.8386 -1.8206 -1.7349 -1.5920 -1.5330 -1.4163 + -1.3751 -1.2247 -1.0609 -0.9504 -0.7085 -0.5867 -0.3021 -0.2525 + -0.1528 0.0030 0.2034 0.2859 0.2901 0.4320 0.5757 0.7082 + 0.8268 0.9656 1.0101 1.1214 + + k = 0.0208 0.1458 0.0000 ( 48316 PWs) bands (ev): + + -16.7962 -10.2766 -10.0263 -8.9199 -8.6713 -8.5334 -8.2861 -8.0386 + -7.7922 -7.2013 -6.9602 -6.7928 -6.7116 -6.5657 -6.5299 -6.4534 + -5.8386 -5.2520 -5.0997 -4.8864 -4.8576 -4.6197 -4.5352 -4.4161 + -4.3821 -4.1750 -3.9992 -3.7390 -3.7095 -3.5937 -3.2462 -3.1350 + -2.9833 -2.9303 -2.7373 -2.6646 -2.5697 -2.4437 -2.2933 -2.2518 + -2.0097 -1.9698 -1.8440 -1.7796 -1.7421 -1.6318 -1.6027 -1.4978 + -1.3887 -1.1539 -1.1228 -0.8932 -0.6832 -0.6502 -0.5129 -0.2303 + -0.1703 0.0568 0.2232 0.4066 0.4557 0.5195 0.7681 0.7716 + 0.8323 1.0346 1.3386 1.3511 + + k = 0.0625 0.0625 0.0000 ( 48243 PWs) bands (ev): + + -16.7962 -10.5273 -9.2811 -9.2750 -9.1658 -8.0393 -7.9408 -7.9285 + -7.7973 -7.7862 -7.0268 -6.7094 -6.5802 -6.5568 -6.4697 -6.4643 + -5.8634 -5.7610 -5.2627 -5.2617 -5.1214 -4.6321 -4.4072 -4.3826 + -4.1843 -4.1566 -4.1309 -3.8434 -3.2790 -3.2298 -3.1168 -3.0738 + -3.0157 -2.9788 -2.8927 -2.8647 -2.3582 -2.2658 -2.1519 -1.9184 + -1.8950 -1.8002 -1.7440 -1.6951 -1.5873 -1.3604 -1.3232 -1.2776 + -1.0515 -0.8929 -0.7947 -0.7402 -0.7281 -0.6804 -0.6376 -0.5752 + -0.1980 -0.1019 0.0383 0.0754 0.3690 0.4078 0.5027 0.5766 + 0.6136 0.6647 0.7170 0.9605 + + k = 0.0625 0.1042 0.0000 ( 48290 PWs) bands (ev): + + -16.7962 -10.4019 -9.6516 -9.1536 -9.0425 -8.4096 -8.3026 -7.8118 + -7.6691 -7.1783 -7.0816 -6.9353 -6.8979 -6.3494 -6.1745 -5.9610 + -5.8644 -5.6906 -5.6157 -4.9852 -4.9751 -4.6700 -4.5292 -4.2752 + -4.1009 -4.0265 -3.8152 -3.7940 -3.7042 -3.5724 -3.4192 -3.3319 + -3.2700 -3.0104 -2.8029 -2.6729 -2.6211 -2.5430 -2.3945 -2.2341 + -2.0889 -1.9172 -1.7727 -1.6746 -1.4896 -1.3933 -1.2633 -1.1828 + -1.0917 -1.0200 -0.7212 -0.6895 -0.6348 -0.5540 -0.4725 -0.4190 + -0.2885 -0.2122 0.0664 0.1495 0.3266 0.4443 0.6112 0.7223 + 0.7541 0.8621 1.0185 1.1213 + + k = 0.0625 0.1458 0.0000 ( 48296 PWs) bands (ev): + + -16.7962 -10.2140 -9.9638 -8.9672 -8.8580 -8.7190 -8.6096 -7.6282 + -7.4850 -7.3836 -7.2396 -6.7295 -6.5054 -6.4700 -6.1623 -5.9238 + -5.7775 -5.5143 -5.2998 -5.2707 -5.1852 -4.5863 -4.4755 -4.1017 + -4.0166 -3.9591 -3.8918 -3.8527 -3.8415 -3.6688 -3.6169 -3.3155 + -3.2181 -3.1821 -2.8693 -2.7009 -2.6597 -2.5928 -2.5231 -2.3584 + -2.1669 -2.1189 -1.8925 -1.7561 -1.6529 -1.4575 -1.3623 -1.1928 + -1.0915 -1.0187 -0.8633 -0.7076 -0.5117 -0.4604 -0.3673 -0.2308 + -0.0309 -0.0110 0.1392 0.1683 0.3219 0.4740 0.5704 0.6603 + 0.8088 0.8895 1.0537 1.2966 + + k = 0.1042 0.1042 0.0000 ( 48279 PWs) bands (ev): + + -16.7962 -10.2766 -9.5294 -9.5244 -8.9192 -8.7809 -8.1877 -8.1716 + -7.4448 -7.0621 -7.0490 -6.7830 -6.3363 -6.3127 -6.1077 -6.0022 + -5.7468 -5.7339 -5.3281 -5.0259 -5.0246 -4.8739 -4.8499 -4.1658 + -4.1429 -4.0003 -3.9458 -3.6911 -3.6877 -3.5971 -3.5860 -3.3729 + -3.2416 -3.0332 -3.0190 -2.9549 -2.8515 -2.7159 -2.6723 -2.3690 + -2.1202 -1.9134 -1.8654 -1.6068 -1.4746 -1.3779 -1.1170 -0.9851 + -0.9621 -0.9309 -0.8794 -0.7107 -0.6713 -0.5417 -0.3611 -0.1785 + -0.1420 -0.0447 0.0117 0.1456 0.1477 0.4386 0.6779 0.8934 + 1.0129 1.0810 1.1487 1.2197 + + k = 0.1042 0.1458 0.0000 ( 48240 PWs) bands (ev): + + -16.7962 -10.0888 -9.8388 -9.3400 -9.0913 -8.7346 -8.4868 -7.9955 + -7.7500 -6.8726 -6.6299 -6.6080 -6.3837 -6.3540 -5.8736 -5.6635 + -5.6565 -5.6280 -5.5504 -5.3202 -5.0697 -4.9402 -4.6849 -4.4495 + -4.3681 -4.3452 -3.8375 -3.6630 -3.5934 -3.5137 -3.4175 -3.3397 + -3.2863 -3.1803 -3.1371 -3.0710 -2.9407 -2.7363 -2.4643 -2.4514 + -2.1706 -1.9704 -1.8304 -1.7965 -1.5028 -1.4322 -1.3845 -1.2275 + -1.1552 -0.9396 -0.7556 -0.7022 -0.5642 -0.2994 -0.2051 -0.1407 + -0.0669 -0.0208 0.0857 0.2530 0.4784 0.5694 0.7736 0.7780 + 0.9008 1.1463 1.2019 1.2405 + + k = 0.1458 0.1458 0.0000 ( 48241 PWs) bands (ev): + + -16.7962 -9.9012 -9.6538 -9.6492 -9.4022 -8.5500 -8.3115 -8.2935 + -8.0558 -6.4332 -6.2313 -6.2108 -6.1931 -6.1287 -5.9704 -5.9478 + -5.9019 -5.4927 -5.4638 -5.2484 -5.2268 -4.9040 -4.8787 -4.6551 + -4.6507 -4.1894 -4.1754 -3.9679 -3.9198 -3.6638 -3.4912 -3.3562 + -3.1865 -2.9991 -2.8676 -2.7824 -2.7011 -2.6809 -2.4750 -2.4123 + -2.2384 -2.0650 -1.9138 -1.8194 -1.6196 -1.5035 -1.3820 -1.2285 + -1.1906 -1.1000 -0.9602 -0.9149 -0.8304 -0.4801 -0.0526 0.0706 + 0.2634 0.3179 0.3556 0.5540 0.6147 0.6454 0.7768 0.8085 + 0.8545 0.9709 0.9984 1.0474 + + the Fermi energy is -0.0950 ev + +! total energy = -1463.09424920 Ry + total all-electron energy = -17633.081279 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = 0.00197879 Ry + internal energy E=F+TS = -1463.09622799 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1641.80366803 Ry + hartree contribution = 849.56507776 Ry + xc contribution = -98.56103820 Ry + ewald contribution = 685.66189529 Ry + one-center paw contrib. = -1257.95849482 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 5.467E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 -0.00491871 + atom 2 type 1 force = 0.00000000 0.00039265 -0.00545083 + atom 3 type 1 force = 0.00000000 -0.00039265 -0.00545083 + atom 4 type 1 force = 0.00039265 0.00000000 -0.00545083 + atom 5 type 1 force = -0.00020017 -0.00020017 -0.00416971 + atom 6 type 1 force = -0.00020017 0.00020017 -0.00416971 + atom 7 type 1 force = -0.00039265 0.00000000 -0.00545083 + atom 8 type 1 force = 0.00020017 -0.00020017 -0.00416971 + atom 9 type 1 force = 0.00020017 0.00020017 -0.00416971 + atom 10 type 1 force = -0.00156536 -0.00156536 0.00409824 + atom 11 type 1 force = -0.00038771 0.00000000 0.00465672 + atom 12 type 1 force = -0.00156536 0.00156536 0.00409824 + atom 13 type 1 force = 0.00000000 -0.00038771 0.00465672 + atom 14 type 1 force = 0.00000000 0.00000000 0.00635032 + atom 15 type 1 force = 0.00000000 0.00038771 0.00465672 + atom 16 type 1 force = 0.00156536 -0.00156536 0.00409824 + atom 17 type 1 force = 0.00038771 0.00000000 0.00465672 + atom 18 type 1 force = 0.00156536 0.00156536 0.00409824 + atom 19 type 1 force = 0.00000000 0.00000000 0.00017493 + atom 20 type 1 force = 0.00000000 -0.00002401 -0.00019947 + atom 21 type 1 force = 0.00000000 0.00002401 -0.00019947 + atom 22 type 1 force = -0.00002401 0.00000000 -0.00019947 + atom 23 type 1 force = -0.00002317 -0.00002317 -0.00022709 + atom 24 type 1 force = -0.00002317 0.00002317 -0.00022709 + atom 25 type 1 force = 0.00002401 0.00000000 -0.00019947 + atom 26 type 1 force = 0.00002317 -0.00002317 -0.00022709 + atom 27 type 1 force = 0.00002317 0.00002317 -0.00022709 + atom 28 type 1 force = 0.00006869 0.00006869 0.00041381 + atom 29 type 1 force = -0.00001779 0.00000000 0.00037275 + atom 30 type 1 force = 0.00006869 -0.00006869 0.00041381 + atom 31 type 1 force = 0.00000000 -0.00001779 0.00037275 + atom 32 type 1 force = 0.00000000 0.00000000 0.00049788 + atom 33 type 1 force = 0.00000000 0.00001779 0.00037275 + atom 34 type 1 force = -0.00006869 0.00006869 0.00041381 + atom 35 type 1 force = 0.00001779 0.00000000 0.00037275 + atom 36 type 1 force = -0.00006869 -0.00006869 0.00041381 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00008209 + + Total force = 0.001392 Total SCF correction = 0.000141 + SCF correction compared to forces is large: reduce conv_thr to get better values + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 5.0E-04 Ry/Bohr + + bfgs converged in 1 scf cycles and 0 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1463.0942492024 Ry +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4291457179 +Al 0.0000000000 1.0007151822 1.4309395020 +Al 0.0000000000 1.9992848093 1.4309395020 +Al 1.0007151822 0.0000000000 1.4309395020 +Al 0.9916775500 0.9916775500 1.4249834437 +Al 0.9916775500 2.0083224414 1.4249834437 +Al 1.9992848093 0.0000000000 1.4309395020 +Al 2.0083224414 0.9916775500 1.4249834437 +Al 2.0083224414 2.0083224414 1.4249834437 +Al 0.5012291195 0.5012291195 2.1565914875 +Al 0.4971216339 1.4999999958 2.1725092986 +Al 0.5012291195 2.4987708720 2.1565914875 +Al 1.4999999958 0.4971216339 2.1725092986 +Al 1.4999999958 1.4999999958 2.0556244476 +Al 1.4999999958 2.5028783576 2.1725092986 +Al 2.4987708720 0.5012291195 2.1565914875 +Al 2.5028783576 1.4999999958 2.1725092986 +Al 2.4987708720 2.4987708720 2.1565914875 +O 1.4999999993 1.4999999993 2.6435558304 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 11.37s CPU 12.29s WALL ( 1 calls) + electrons : 257.72s CPU 269.09s WALL ( 1 calls) + forces : 5.99s CPU 6.42s WALL ( 1 calls) + + Called by init_run: + wfcinit : 8.01s CPU 8.51s WALL ( 1 calls) + potinit : 1.31s CPU 1.52s WALL ( 1 calls) + hinit0 : 0.83s CPU 0.88s WALL ( 1 calls) + + Called by electrons: + c_bands : 188.35s CPU 193.67s WALL ( 12 calls) + sum_band : 34.98s CPU 37.60s WALL ( 12 calls) + v_of_rho : 8.92s CPU 10.00s WALL ( 12 calls) + newd : 5.89s CPU 7.42s WALL ( 12 calls) + PAW_pot : 4.91s CPU 4.91s WALL ( 12 calls) + mix_rho : 15.08s CPU 15.94s WALL ( 12 calls) + + Called by c_bands: + init_us_2 : 7.67s CPU 7.82s WALL ( 52 calls) + cegterg : 170.92s CPU 175.79s WALL ( 25 calls) + + Called by *egterg: + cdiaghg : 1.03s CPU 1.04s WALL ( 186 calls) + h_psi : 136.41s CPU 140.91s WALL ( 191 calls) + s_psi : 20.74s CPU 20.76s WALL ( 191 calls) + g_psi : 0.37s CPU 0.37s WALL ( 164 calls) + + Called by h_psi: + h_psi:calbec : 18.76s CPU 19.15s WALL ( 191 calls) + vloc_psi : 96.50s CPU 100.09s WALL ( 191 calls) + add_vuspsi : 20.61s CPU 20.67s WALL ( 191 calls) + + General routines + calbec : 24.43s CPU 24.92s WALL ( 223 calls) + fft : 6.06s CPU 6.88s WALL ( 166 calls) + ffts : 6.72s CPU 7.31s WALL ( 1254 calls) + fftw : 70.00s CPU 72.74s WALL ( 13978 calls) + interpolate : 0.70s CPU 0.79s WALL ( 12 calls) + + Parallel routines + + PWSCF : 4m35.40s CPU 4m49.36s WALL + + + This run was terminated on: 15:16:44 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_gamma b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_gamma new file mode 100644 index 0000000..a20249f --- /dev/null +++ b/5_Al_surface/3_top_site/Ref/al001_3x3_O-top.out_gamma @@ -0,0 +1,7274 @@ +No protocol specified + + Program PWSCF v.7.3.1 starts on 19May2025 at 16:50:14 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 4 processors + + MPI processes distributed on 1 nodes + 24556 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + Message from routine input: + WARNING: "startingwfc" set to atomic may spoil restart + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + gamma-point specific algorithms are used + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + R & G space division: proc/nbgrp/npool/nimage = 4 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 1665 833 210 273034 96585 12082 + Max 1668 836 215 273044 96592 12085 + Sum 6665 3341 845 1092149 386353 48331 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + energy convergence thresh.= 1.0E-04 + force convergence thresh. = 1.0E-03 + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + nstep = 50 + + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4291457 ) + 20 Al tau( 20) = ( 0.0000000 1.0007152 1.4309395 ) + 21 Al tau( 21) = ( 0.0000000 1.9992848 1.4309395 ) + 22 Al tau( 22) = ( 1.0007152 0.0000000 1.4309395 ) + 23 Al tau( 23) = ( 0.9916776 0.9916776 1.4249834 ) + 24 Al tau( 24) = ( 0.9916776 2.0083224 1.4249834 ) + 25 Al tau( 25) = ( 1.9992848 0.0000000 1.4309395 ) + 26 Al tau( 26) = ( 2.0083224 0.9916776 1.4249834 ) + 27 Al tau( 27) = ( 2.0083224 2.0083224 1.4249834 ) + 28 Al tau( 28) = ( 0.5012291 0.5012291 2.1565915 ) + 29 Al tau( 29) = ( 0.4971216 1.5000000 2.1725093 ) + 30 Al tau( 30) = ( 0.5012291 2.4987709 2.1565915 ) + 31 Al tau( 31) = ( 1.5000000 0.4971216 2.1725093 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.0556244 ) + 33 Al tau( 33) = ( 1.5000000 2.5028784 2.1725093 ) + 34 Al tau( 34) = ( 2.4987709 0.5012291 2.1565915 ) + 35 Al tau( 35) = ( 2.5028784 1.5000000 2.1725093 ) + 36 Al tau( 36) = ( 2.4987709 2.4987709 2.1565915 ) + 37 O tau( 37) = ( 1.5000000 1.5000000 2.6435558 ) + + number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 + + Dense grid: 546075 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 193177 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 779.13 MB + + Estimated total dynamical RAM > 3.04 GB + + Atomic positions and unit cell read from directory: + ./tmp/Al.save/ + + Message from routine read_rhog: + Conversion: K charge Gamma charge + + The initial density is read from file : + ./tmp/Al.save/charge-density + + + negative rho (up, down): 5.467E-04 0.000E+00 + Starting wfcs are 148 atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 3.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-05, avg # of iterations = 20.0 + + negative rho (up, down): 4.811E-05 0.000E+00 + + total cpu time spent up to now is 12.7 secs + + total energy = -1462.48762869 Ry + estimated scf accuracy < 0.16359943 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.44E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.352E-06 0.000E+00 + + total cpu time spent up to now is 17.9 secs + + total energy = -1462.47958916 Ry + estimated scf accuracy < 0.05108836 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.48E-05, avg # of iterations = 2.0 + + negative rho (up, down): 6.403E-07 0.000E+00 + + total cpu time spent up to now is 23.2 secs + + total energy = -1462.48434371 Ry + estimated scf accuracy < 0.00161635 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-06, avg # of iterations = 12.0 + + negative rho (up, down): 7.140E-07 0.000E+00 + + total cpu time spent up to now is 29.7 secs + + total energy = -1462.48559348 Ry + estimated scf accuracy < 0.00454908 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.841E-06 0.000E+00 + + total cpu time spent up to now is 34.9 secs + + total energy = -1462.48499077 Ry + estimated scf accuracy < 0.00209468 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-06, avg # of iterations = 4.0 + + negative rho (up, down): 2.434E-06 0.000E+00 + + total cpu time spent up to now is 40.5 secs + + total energy = -1462.48558045 Ry + estimated scf accuracy < 0.00241572 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-06, avg # of iterations = 1.0 + + negative rho (up, down): 2.447E-06 0.000E+00 + + total cpu time spent up to now is 45.7 secs + + total energy = -1462.48561206 Ry + estimated scf accuracy < 0.00169551 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.392E-05 0.000E+00 + + total cpu time spent up to now is 50.9 secs + + total energy = -1462.48543866 Ry + estimated scf accuracy < 0.00180435 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.460E-05 0.000E+00 + + total cpu time spent up to now is 56.1 secs + + total energy = -1462.48545360 Ry + estimated scf accuracy < 0.00039955 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.50E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.066E-04 0.000E+00 + + total cpu time spent up to now is 61.4 secs + + total energy = -1462.48547833 Ry + estimated scf accuracy < 0.00008292 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.27E-08, avg # of iterations = 11.0 + + negative rho (up, down): 1.793E-04 0.000E+00 + + total cpu time spent up to now is 67.4 secs + + total energy = -1462.48551005 Ry + estimated scf accuracy < 0.00004594 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.03E-08, avg # of iterations = 2.0 + + negative rho (up, down): 2.478E-04 0.000E+00 + + total cpu time spent up to now is 72.7 secs + + total energy = -1462.48550637 Ry + estimated scf accuracy < 0.00003609 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.17E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.029E-04 0.000E+00 + + total cpu time spent up to now is 77.9 secs + + total energy = -1462.48551249 Ry + estimated scf accuracy < 0.00000146 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-09, avg # of iterations = 13.0 + + negative rho (up, down): 4.497E-04 0.000E+00 + + total cpu time spent up to now is 84.5 secs + + total energy = -1462.48551143 Ry + estimated scf accuracy < 0.00002353 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-09, avg # of iterations = 6.0 + + negative rho (up, down): 5.055E-04 0.000E+00 + + total cpu time spent up to now is 90.4 secs + + total energy = -1462.48551347 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.402E-04 0.000E+00 + + total cpu time spent up to now is 96.3 secs + + total energy = -1462.48551345 Ry + estimated scf accuracy < 0.00000157 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-10, avg # of iterations = 4.0 + + negative rho (up, down): 5.450E-04 0.000E+00 + + total cpu time spent up to now is 101.8 secs + + total energy = -1462.48551350 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.25E-10, avg # of iterations = 4.0 + + negative rho (up, down): 5.544E-04 0.000E+00 + + total cpu time spent up to now is 106.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.9823 -10.5043 -9.1978 -8.5189 -8.5188 -8.5029 -8.4934 -7.2418 + -7.2417 -7.2341 -7.2305 -7.0967 -6.5661 -6.5362 -6.5321 -6.5319 + -5.3015 -5.3012 -5.3010 -5.2861 -5.2356 -5.2316 -5.2315 -5.0757 + -4.2811 -3.3810 -3.3806 -3.3634 -3.2983 -2.7414 -2.7413 -2.7225 + -2.6902 -2.6508 -2.5470 -2.5468 -2.4479 -2.0673 -1.9122 -1.9119 + -1.7418 -1.4320 -1.4024 -1.4022 -1.3970 -1.3605 -1.3498 -1.3493 + -1.2790 -0.5563 -0.4293 -0.4293 -0.3790 -0.2223 -0.2221 -0.2213 + -0.2116 -0.1792 -0.0034 0.0456 0.0456 0.0478 0.0990 0.0991 + 0.3715 0.5675 0.7100 0.7619 + + the Fermi energy is -0.0879 ev + +! total energy = -1462.48551352 Ry + total all-electron energy = -17632.472543 Ry + estimated scf accuracy < 2.3E-09 Ry + smearing contrib. (-TS) = -0.11554879 Ry + internal energy E=F+TS = -1462.36996474 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1641.85987225 Ry + hartree contribution = 850.29053777 Ry + xc contribution = -98.55185901 Ry + ewald contribution = 685.66189529 Ry + one-center paw contrib. = -1257.91066653 Ry + + convergence has been achieved in 18 iterations + + negative rho (up, down): 5.544E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01907289 + atom 2 type 1 force = -0.00000000 0.00070038 0.01553544 + atom 3 type 1 force = 0.00000000 -0.00070038 0.01553544 + atom 4 type 1 force = 0.00070038 0.00000000 0.01553544 + atom 5 type 1 force = -0.00044400 -0.00044400 0.01610861 + atom 6 type 1 force = -0.00044400 0.00044400 0.01610861 + atom 7 type 1 force = -0.00070038 0.00000000 0.01553544 + atom 8 type 1 force = 0.00044400 -0.00044400 0.01610861 + atom 9 type 1 force = 0.00044400 0.00044400 0.01610861 + atom 10 type 1 force = 0.00094060 0.00094060 -0.00634961 + atom 11 type 1 force = 0.00017542 0.00000000 -0.00502452 + atom 12 type 1 force = 0.00094060 -0.00094060 -0.00634961 + atom 13 type 1 force = 0.00000000 0.00017542 -0.00502452 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00253551 + atom 15 type 1 force = 0.00000000 -0.00017542 -0.00502452 + atom 16 type 1 force = -0.00094060 0.00094060 -0.00634961 + atom 17 type 1 force = -0.00017542 0.00000000 -0.00502452 + atom 18 type 1 force = -0.00094060 -0.00094060 -0.00634961 + atom 19 type 1 force = 0.00000000 0.00000000 0.01338345 + atom 20 type 1 force = -0.00000000 -0.00010754 0.00495414 + atom 21 type 1 force = 0.00000000 0.00010754 0.00495414 + atom 22 type 1 force = -0.00010754 -0.00000000 0.00495414 + atom 23 type 1 force = 0.00053220 0.00053220 0.00786744 + atom 24 type 1 force = 0.00053220 -0.00053220 0.00786744 + atom 25 type 1 force = 0.00010754 -0.00000000 0.00495414 + atom 26 type 1 force = -0.00053220 0.00053220 0.00786744 + atom 27 type 1 force = -0.00053220 -0.00053220 0.00786744 + atom 28 type 1 force = -0.00005378 -0.00005378 -0.01669016 + atom 29 type 1 force = -0.00087641 0.00000000 -0.01498264 + atom 30 type 1 force = -0.00005378 0.00005378 -0.01669016 + atom 31 type 1 force = 0.00000000 -0.00087641 -0.01498264 + atom 32 type 1 force = 0.00000000 0.00000000 -0.03080489 + atom 33 type 1 force = 0.00000000 0.00087641 -0.01498264 + atom 34 type 1 force = 0.00005378 -0.00005378 -0.01669016 + atom 35 type 1 force = 0.00087641 -0.00000000 -0.01498264 + atom 36 type 1 force = 0.00005378 0.00005378 -0.01669016 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00479080 + + Total force = 0.059282 Total SCF correction = 0.000040 + + BFGS Geometry Optimization + Energy error = 0.0E+00 Ry + Gradient error = 3.1E-02 Ry/Bohr + + number of scf cycles = 1 + number of bfgs steps = 0 + + energy new = -1462.4855135219 Ry + + new trust radius = 0.0308048919 bohr + new conv_thr = 0.0000001000 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4316267022 +Al -0.0000000000 1.0006952473 1.4318578858 +Al 0.0000000000 1.9993047442 1.4318578858 +Al 1.0006952473 -0.0000000000 1.4318578858 +Al 0.9917762074 0.9917762074 1.4264418869 +Al 0.9917762074 2.0082237840 1.4264418869 +Al 1.9993047442 -0.0000000000 1.4318578858 +Al 2.0082237840 0.9917762074 1.4264418869 +Al 2.0082237840 2.0082237840 1.4264418869 +Al 0.5012191504 0.5012191504 2.1534975164 +Al 0.4969591685 1.4999999958 2.1697318613 +Al 0.5012191504 2.4987808411 2.1534975164 +Al 1.4999999958 0.4969591685 2.1697318613 +Al 1.4999999958 1.4999999958 2.0499139289 +Al 1.4999999958 2.5030408230 2.1697318613 +Al 2.4987808411 0.5012191504 2.1534975164 +Al 2.5030408230 1.4999999958 2.1697318613 +Al 2.4987808411 2.4987808411 2.1534975164 +O 1.4999999993 1.4999999993 2.6426677268 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.621E-04 0.000E+00 + + total cpu time spent up to now is 112.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 5.796E-04 0.000E+00 + + total cpu time spent up to now is 118.8 secs + + total energy = -1462.48874888 Ry + estimated scf accuracy < 0.00131363 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-06, avg # of iterations = 1.0 + + negative rho (up, down): 5.585E-04 0.000E+00 + + total cpu time spent up to now is 124.0 secs + + total energy = -1462.48870768 Ry + estimated scf accuracy < 0.00044368 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.89E-07, avg # of iterations = 7.0 + + negative rho (up, down): 5.360E-04 0.000E+00 + + total cpu time spent up to now is 129.3 secs + + total energy = -1462.48876051 Ry + estimated scf accuracy < 0.00001570 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-08, avg # of iterations = 12.0 + + negative rho (up, down): 5.418E-04 0.000E+00 + + total cpu time spent up to now is 135.4 secs + + total energy = -1462.48877058 Ry + estimated scf accuracy < 0.00002774 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.882E-04 0.000E+00 + + total cpu time spent up to now is 140.6 secs + + total energy = -1462.48876633 Ry + estimated scf accuracy < 0.00004298 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.38E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.885E-04 0.000E+00 + + total cpu time spent up to now is 145.8 secs + + total energy = -1462.48876793 Ry + estimated scf accuracy < 0.00000467 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.09E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.916E-04 0.000E+00 + + total cpu time spent up to now is 151.3 secs + + total energy = -1462.48876801 Ry + estimated scf accuracy < 0.00000093 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.18E-10, avg # of iterations = 9.0 + + negative rho (up, down): 4.983E-04 0.000E+00 + + total cpu time spent up to now is 157.3 secs + + total energy = -1462.48876824 Ry + estimated scf accuracy < 0.00000104 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.18E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.056E-04 0.000E+00 + + total cpu time spent up to now is 162.4 secs + + total energy = -1462.48876825 Ry + estimated scf accuracy < 0.00000027 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.40E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.140E-04 0.000E+00 + + total cpu time spent up to now is 167.6 secs + + total energy = -1462.48876826 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.319E-04 0.000E+00 + + total cpu time spent up to now is 172.8 secs + + total energy = -1462.48876824 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.24E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.508E-04 0.000E+00 + + total cpu time spent up to now is 177.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.9326 -10.5093 -9.2091 -8.5236 -8.5235 -8.5088 -8.4985 -7.2521 + -7.2520 -7.2446 -7.2406 -7.0959 -6.5706 -6.5424 -6.5371 -6.5369 + -5.3137 -5.3095 -5.3093 -5.2966 -5.2323 -5.2276 -5.2275 -5.0715 + -4.2764 -3.3698 -3.3695 -3.3558 -3.2938 -2.7418 -2.7417 -2.7238 + -2.6857 -2.6555 -2.5407 -2.5405 -2.4440 -2.0621 -1.8964 -1.8961 + -1.7399 -1.4429 -1.4117 -1.4115 -1.4017 -1.3657 -1.3526 -1.3522 + -1.2822 -0.5522 -0.4280 -0.4280 -0.3782 -0.2295 -0.2293 -0.2274 + -0.2235 -0.1827 -0.0069 0.0425 0.0425 0.0438 0.0992 0.0993 + 0.3772 0.5725 0.7135 0.7627 + + the Fermi energy is -0.0904 ev + +! total energy = -1462.48876824 Ry + total all-electron energy = -17632.475798 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.11583186 Ry + internal energy E=F+TS = -1462.37293637 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1643.74513029 Ry + hartree contribution = 851.23796793 Ry + xc contribution = -98.56337051 Ry + ewald contribution = 686.60947463 Ry + one-center paw contrib. = -1257.91187813 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 5.508E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01933230 + atom 2 type 1 force = 0.00000000 0.00066723 0.01576583 + atom 3 type 1 force = -0.00000000 -0.00066723 0.01576583 + atom 4 type 1 force = 0.00066723 -0.00000000 0.01576583 + atom 5 type 1 force = -0.00050423 -0.00050423 0.01650723 + atom 6 type 1 force = -0.00050423 0.00050423 0.01650723 + atom 7 type 1 force = -0.00066723 0.00000000 0.01576583 + atom 8 type 1 force = 0.00050423 -0.00050423 0.01650723 + atom 9 type 1 force = 0.00050423 0.00050423 0.01650723 + atom 10 type 1 force = 0.00082227 0.00082227 -0.00642140 + atom 11 type 1 force = 0.00022968 0.00000000 -0.00518753 + atom 12 type 1 force = 0.00082227 -0.00082227 -0.00642140 + atom 13 type 1 force = -0.00000000 0.00022968 -0.00518753 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00274382 + atom 15 type 1 force = 0.00000000 -0.00022968 -0.00518753 + atom 16 type 1 force = -0.00082227 0.00082227 -0.00642140 + atom 17 type 1 force = -0.00022968 -0.00000000 -0.00518753 + atom 18 type 1 force = -0.00082227 -0.00082227 -0.00642140 + atom 19 type 1 force = 0.00000000 0.00000000 0.01247885 + atom 20 type 1 force = 0.00000000 -0.00011183 0.00465827 + atom 21 type 1 force = -0.00000000 0.00011183 0.00465827 + atom 22 type 1 force = -0.00011183 -0.00000000 0.00465827 + atom 23 type 1 force = 0.00016915 0.00016915 0.00704205 + atom 24 type 1 force = 0.00016915 -0.00016915 0.00704205 + atom 25 type 1 force = 0.00011183 0.00000000 0.00465827 + atom 26 type 1 force = -0.00016915 0.00016915 0.00704205 + atom 27 type 1 force = -0.00016915 -0.00016915 0.00704205 + atom 28 type 1 force = -0.00013832 -0.00013832 -0.01646865 + atom 29 type 1 force = -0.00036237 -0.00000000 -0.01477454 + atom 30 type 1 force = -0.00013832 0.00013832 -0.01646865 + atom 31 type 1 force = 0.00000000 -0.00036237 -0.01477454 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01426946 + atom 33 type 1 force = 0.00000000 0.00036237 -0.01477454 + atom 34 type 1 force = 0.00013832 -0.00013832 -0.01646865 + atom 35 type 1 force = 0.00036237 0.00000000 -0.01477454 + atom 36 type 1 force = 0.00013832 0.00013832 -0.01646865 + atom 37 type 2 force = 0.00000000 0.00000000 -0.01928285 + + Total force = 0.054546 Total SCF correction = 0.000148 + Energy error = 3.3E-03 Ry + Gradient error = 1.9E-02 Ry/Bohr + + number of scf cycles = 2 + number of bfgs steps = 1 + + energy old = -1462.4855135219 Ry + energy new = -1462.4887682359 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.937 + new trust radius = 0.0338853811 bohr + new conv_thr = 0.0000000193 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4354548425 +Al -0.0000000000 1.0006624638 1.4332817686 +Al 0.0000000000 1.9993375277 1.4332817686 +Al 1.0006624638 -0.0000000000 1.4332817686 +Al 0.9918711881 0.9918711881 1.4286408622 +Al 0.9918711881 2.0081288033 1.4286408622 +Al 1.9993375277 -0.0000000000 1.4332817686 +Al 2.0081288033 0.9918711881 1.4286408622 +Al 2.0081288033 2.0081288033 1.4286408622 +Al 0.5011883344 0.5011883344 2.1485648612 +Al 0.4967880877 1.4999999958 2.1653054696 +Al 0.5011883344 2.4988116571 2.1485648612 +Al 1.4999999958 0.4967880877 2.1653054696 +Al 1.4999999958 1.4999999958 2.0436323582 +Al 1.4999999958 2.5032119038 2.1653054696 +Al 2.4988116571 0.5011883344 2.1485648612 +Al 2.5032119038 1.4999999958 2.1653054696 +Al 2.4988116571 2.4988116571 2.1485648612 +O 1.4999999993 1.4999999993 2.6387042101 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.643E-04 0.000E+00 + + total cpu time spent up to now is 183.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 11.0 + + negative rho (up, down): 5.246E-04 0.000E+00 + + total cpu time spent up to now is 190.4 secs + + total energy = -1462.49337274 Ry + estimated scf accuracy < 0.00340237 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.98E-06, avg # of iterations = 1.0 + + negative rho (up, down): 4.208E-04 0.000E+00 + + total cpu time spent up to now is 195.6 secs + + total energy = -1462.49322829 Ry + estimated scf accuracy < 0.00109428 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-07, avg # of iterations = 7.0 + + negative rho (up, down): 4.084E-04 0.000E+00 + + total cpu time spent up to now is 201.1 secs + + total energy = -1462.49336954 Ry + estimated scf accuracy < 0.00014493 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.27E-07, avg # of iterations = 5.0 + + negative rho (up, down): 3.903E-04 0.000E+00 + + total cpu time spent up to now is 206.6 secs + + total energy = -1462.49337607 Ry + estimated scf accuracy < 0.00003654 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.21E-08, avg # of iterations = 8.0 + + negative rho (up, down): 3.849E-04 0.000E+00 + + total cpu time spent up to now is 212.3 secs + + total energy = -1462.49338030 Ry + estimated scf accuracy < 0.00005211 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.21E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.994E-04 0.000E+00 + + total cpu time spent up to now is 217.6 secs + + total energy = -1462.49338332 Ry + estimated scf accuracy < 0.00000376 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.30E-09, avg # of iterations = 9.0 + + negative rho (up, down): 4.215E-04 0.000E+00 + + total cpu time spent up to now is 223.6 secs + + total energy = -1462.49338475 Ry + estimated scf accuracy < 0.00000286 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.51E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.499E-04 0.000E+00 + + total cpu time spent up to now is 228.7 secs + + total energy = -1462.49338475 Ry + estimated scf accuracy < 0.00000135 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.18E-09, avg # of iterations = 5.0 + + negative rho (up, down): 4.901E-04 0.000E+00 + + total cpu time spent up to now is 234.0 secs + + total energy = -1462.49338483 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-10, avg # of iterations = 9.0 + + negative rho (up, down): 5.082E-04 0.000E+00 + + total cpu time spent up to now is 240.1 secs + + total energy = -1462.49338490 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.302E-04 0.000E+00 + + total cpu time spent up to now is 245.2 secs + + total energy = -1462.49338489 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.398E-04 0.000E+00 + + total cpu time spent up to now is 250.4 secs + + total energy = -1462.49338489 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.79E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.490E-04 0.000E+00 + + total cpu time spent up to now is 255.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.9033 -10.5146 -9.2238 -8.5291 -8.5290 -8.5141 -8.5045 -7.2661 + -7.2661 -7.2586 -7.2531 -7.0904 -6.5760 -6.5489 -6.5427 -6.5425 + -5.3288 -5.3223 -5.3221 -5.3110 -5.2248 -5.2191 -5.2190 -5.0616 + -4.2664 -3.3573 -3.3570 -3.3445 -3.2849 -2.7450 -2.7449 -2.7288 + -2.6766 -2.6607 -2.5323 -2.5321 -2.4358 -2.0528 -1.8868 -1.8865 + -1.7388 -1.4581 -1.4248 -1.4246 -1.4076 -1.3717 -1.3545 -1.3540 + -1.2859 -0.5442 -0.4246 -0.4245 -0.3749 -0.2400 -0.2385 -0.2372 + -0.2370 -0.1817 -0.0087 0.0399 0.0399 0.0401 0.1013 0.1014 + 0.3880 0.5817 0.7217 0.7651 + + the Fermi energy is -0.0919 ev + +! total energy = -1462.49338490 Ry + total all-electron energy = -17632.480414 Ry + estimated scf accuracy < 6.3E-09 Ry + smearing contrib. (-TS) = -0.11658898 Ry + internal energy E=F+TS = -1462.37679591 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1647.18981530 Ry + hartree contribution = 852.97561196 Ry + xc contribution = -98.59202406 Ry + ewald contribution = 688.34475189 Ry + one-center paw contrib. = -1257.91532041 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.490E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.01977798 + atom 2 type 1 force = 0.00000000 0.00063665 0.01616053 + atom 3 type 1 force = -0.00000000 -0.00063665 0.01616053 + atom 4 type 1 force = 0.00063665 -0.00000000 0.01616053 + atom 5 type 1 force = -0.00060772 -0.00060772 0.01712057 + atom 6 type 1 force = -0.00060772 0.00060772 0.01712057 + atom 7 type 1 force = -0.00063665 0.00000000 0.01616053 + atom 8 type 1 force = 0.00060772 -0.00060772 0.01712057 + atom 9 type 1 force = 0.00060772 0.00060772 0.01712057 + atom 10 type 1 force = 0.00069048 0.00069048 -0.00652890 + atom 11 type 1 force = 0.00029883 -0.00000000 -0.00544825 + atom 12 type 1 force = 0.00069048 -0.00069048 -0.00652890 + atom 13 type 1 force = 0.00000000 0.00029883 -0.00544825 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00291290 + atom 15 type 1 force = 0.00000000 -0.00029883 -0.00544825 + atom 16 type 1 force = -0.00069048 0.00069048 -0.00652890 + atom 17 type 1 force = -0.00029883 0.00000000 -0.00544825 + atom 18 type 1 force = -0.00069048 -0.00069048 -0.00652890 + atom 19 type 1 force = 0.00000000 0.00000000 0.01097833 + atom 20 type 1 force = 0.00000000 -0.00010075 0.00410800 + atom 21 type 1 force = 0.00000000 0.00010075 0.00410800 + atom 22 type 1 force = -0.00010075 0.00000000 0.00410800 + atom 23 type 1 force = -0.00024373 -0.00024373 0.00579504 + atom 24 type 1 force = -0.00024373 0.00024373 0.00579504 + atom 25 type 1 force = 0.00010075 -0.00000000 0.00410800 + atom 26 type 1 force = 0.00024373 -0.00024373 0.00579504 + atom 27 type 1 force = 0.00024373 0.00024373 0.00579504 + atom 28 type 1 force = -0.00022967 -0.00022967 -0.01602494 + atom 29 type 1 force = 0.00008634 0.00000000 -0.01453512 + atom 30 type 1 force = -0.00022967 0.00022967 -0.01602494 + atom 31 type 1 force = -0.00000000 0.00008634 -0.01453512 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00512063 + atom 33 type 1 force = 0.00000000 -0.00008634 -0.01453512 + atom 34 type 1 force = 0.00022967 -0.00022967 -0.01602494 + atom 35 type 1 force = -0.00008634 0.00000000 -0.01453512 + atom 36 type 1 force = 0.00022967 0.00022967 -0.01602494 + atom 37 type 2 force = 0.00000000 0.00000000 -0.02531046 + + Total force = 0.053502 Total SCF correction = 0.000098 + Energy error = 4.6E-03 Ry + Gradient error = 2.5E-02 Ry/Bohr + + number of scf cycles = 3 + number of bfgs steps = 2 + + energy old = -1462.4887682359 Ry + energy new = -1462.4933848985 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0508280717 bohr + new conv_thr = 0.0000000253 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4422760492 +Al -0.0000000000 1.0006043083 1.4358189553 +Al 0.0000000000 1.9993956832 1.4358189553 +Al 1.0006043083 -0.0000000000 1.4358189553 +Al 0.9918905480 0.9918905480 1.4324014598 +Al 0.9918905480 2.0081094434 1.4324014598 +Al 1.9993956832 -0.0000000000 1.4358189553 +Al 2.0081094434 0.9918905480 1.4324014598 +Al 2.0081094434 2.0081094434 1.4324014598 +Al 0.5010919758 0.5010919758 2.1391434907 +Al 0.4966236993 1.4999999958 2.1567735205 +Al 0.5010919758 2.4989080157 2.1391434907 +Al 1.4999999958 0.4966236993 2.1567735205 +Al 1.4999999958 1.4999999958 2.0342745344 +Al 1.4999999958 2.5033762922 2.1567735205 +Al 2.4989080157 0.5010919758 2.1391434907 +Al 2.5033762922 1.4999999958 2.1567735205 +Al 2.4989080157 2.4989080157 2.1391434907 +O 1.4999999993 1.4999999993 2.6294096463 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.727E-04 0.000E+00 + + total cpu time spent up to now is 261.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 11.0 + + negative rho (up, down): 4.610E-04 0.000E+00 + + total cpu time spent up to now is 268.3 secs + + total energy = -1462.50145475 Ry + estimated scf accuracy < 0.01221472 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.07E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.878E-04 0.000E+00 + + total cpu time spent up to now is 273.5 secs + + total energy = -1462.50100063 Ry + estimated scf accuracy < 0.00348617 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.06E-06, avg # of iterations = 7.0 + + negative rho (up, down): 2.653E-04 0.000E+00 + + total cpu time spent up to now is 278.9 secs + + total energy = -1462.50142809 Ry + estimated scf accuracy < 0.00038085 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.34E-07, avg # of iterations = 6.0 + + negative rho (up, down): 2.611E-04 0.000E+00 + + total cpu time spent up to now is 284.5 secs + + total energy = -1462.50144392 Ry + estimated scf accuracy < 0.00025468 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-07, avg # of iterations = 6.0 + + negative rho (up, down): 2.492E-04 0.000E+00 + + total cpu time spent up to now is 289.9 secs + + total energy = -1462.50146785 Ry + estimated scf accuracy < 0.00005164 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.53E-08, avg # of iterations = 4.0 + + negative rho (up, down): 2.587E-04 0.000E+00 + + total cpu time spent up to now is 295.4 secs + + total energy = -1462.50147055 Ry + estimated scf accuracy < 0.00002545 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-08, avg # of iterations = 2.0 + + negative rho (up, down): 3.168E-04 0.000E+00 + + total cpu time spent up to now is 300.8 secs + + total energy = -1462.50147136 Ry + estimated scf accuracy < 0.00001027 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.01E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.715E-04 0.000E+00 + + total cpu time spent up to now is 306.2 secs + + total energy = -1462.50147412 Ry + estimated scf accuracy < 0.00000256 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.25E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.248E-04 0.000E+00 + + total cpu time spent up to now is 311.7 secs + + total energy = -1462.50147449 Ry + estimated scf accuracy < 0.00000388 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.25E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.828E-04 0.000E+00 + + total cpu time spent up to now is 317.0 secs + + total energy = -1462.50147459 Ry + estimated scf accuracy < 0.00000075 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.59E-10, avg # of iterations = 8.0 + + negative rho (up, down): 4.939E-04 0.000E+00 + + total cpu time spent up to now is 322.7 secs + + total energy = -1462.50147477 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.07E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.216E-04 0.000E+00 + + total cpu time spent up to now is 327.8 secs + + total energy = -1462.50147480 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.475E-04 0.000E+00 + + total cpu time spent up to now is 332.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.8873 -10.5237 -9.2480 -8.5392 -8.5391 -8.5214 -8.5151 -7.2901 + -7.2900 -7.2822 -7.2736 -7.0760 -6.5867 -6.5590 -6.5527 -6.5525 + -5.3526 -5.3454 -5.3452 -5.3355 -5.2089 -5.2018 -5.2017 -5.0410 + -4.2455 -3.3379 -3.3376 -3.3243 -3.2677 -2.7541 -2.7540 -2.7403 + -2.6700 -2.6594 -2.5177 -2.5175 -2.4181 -2.0342 -1.8809 -1.8806 + -1.7384 -1.4843 -1.4486 -1.4484 -1.4193 -1.3822 -1.3560 -1.3556 + -1.2902 -0.5287 -0.4187 -0.4186 -0.3679 -0.2689 -0.2631 -0.2470 + -0.2469 -0.1703 -0.0084 0.0347 0.0359 0.0359 0.1082 0.1082 + 0.4093 0.5997 0.7389 0.7705 + + the Fermi energy is -0.0928 ev + +! total energy = -1462.50147480 Ry + total all-electron energy = -17632.488504 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.11799059 Ry + internal energy E=F+TS = -1462.38348421 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1654.11944489 Ry + hartree contribution = 856.47488810 Ry + xc contribution = -98.65623533 Ry + ewald contribution = 691.84095566 Ry + one-center paw contrib. = -1257.92364776 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.475E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02064382 + atom 2 type 1 force = -0.00000000 0.00059920 0.01693433 + atom 3 type 1 force = 0.00000000 -0.00059920 0.01693433 + atom 4 type 1 force = 0.00059920 0.00000000 0.01693433 + atom 5 type 1 force = -0.00080971 -0.00080971 0.01826877 + atom 6 type 1 force = -0.00080971 0.00080971 0.01826877 + atom 7 type 1 force = -0.00059920 -0.00000000 0.01693433 + atom 8 type 1 force = 0.00080971 -0.00080971 0.01826877 + atom 9 type 1 force = 0.00080971 0.00080971 0.01826877 + atom 10 type 1 force = 0.00048021 0.00048021 -0.00678429 + atom 11 type 1 force = 0.00040263 0.00000000 -0.00598815 + atom 12 type 1 force = 0.00048021 -0.00048021 -0.00678429 + atom 13 type 1 force = 0.00000000 0.00040263 -0.00598815 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00308230 + atom 15 type 1 force = 0.00000000 -0.00040263 -0.00598815 + atom 16 type 1 force = -0.00048021 0.00048021 -0.00678429 + atom 17 type 1 force = -0.00040263 0.00000000 -0.00598815 + atom 18 type 1 force = -0.00048021 -0.00048021 -0.00678429 + atom 19 type 1 force = 0.00000000 0.00000000 0.00790315 + atom 20 type 1 force = 0.00000000 -0.00006638 0.00290725 + atom 21 type 1 force = 0.00000000 0.00006638 0.00290725 + atom 22 type 1 force = -0.00006638 0.00000000 0.00290725 + atom 23 type 1 force = -0.00079808 -0.00079808 0.00346411 + atom 24 type 1 force = -0.00079808 0.00079808 0.00346411 + atom 25 type 1 force = 0.00006638 -0.00000000 0.00290725 + atom 26 type 1 force = 0.00079808 -0.00079808 0.00346411 + atom 27 type 1 force = 0.00079808 0.00079808 0.00346411 + atom 28 type 1 force = -0.00031208 -0.00031208 -0.01494987 + atom 29 type 1 force = 0.00060658 0.00000000 -0.01404396 + atom 30 type 1 force = -0.00031208 0.00031208 -0.01494987 + atom 31 type 1 force = 0.00000000 0.00060658 -0.01404396 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00065098 + atom 33 type 1 force = 0.00000000 -0.00060658 -0.01404396 + atom 34 type 1 force = 0.00031208 -0.00031208 -0.01494987 + atom 35 type 1 force = -0.00060658 0.00000000 -0.01404396 + atom 36 type 1 force = 0.00031208 0.00031208 -0.01494987 + atom 37 type 2 force = 0.00000000 0.00000000 -0.02404645 + + Total force = 0.049124 Total SCF correction = 0.000158 + Energy error = 8.1E-03 Ry + Gradient error = 2.4E-02 Ry/Bohr + + number of scf cycles = 4 + number of bfgs steps = 3 + + energy old = -1462.4933848985 Ry + energy new = -1462.5014748020 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0762421076 bohr + new conv_thr = 0.0000000240 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4516436211 +Al -0.0000000000 1.0005274682 1.4392825667 +Al 0.0000000000 1.9994725233 1.4392825667 +Al 1.0005274682 0.0000000000 1.4392825667 +Al 0.9917093139 0.9917093139 1.4373248218 +Al 0.9917093139 2.0082906775 1.4373248218 +Al 1.9994725233 -0.0000000000 1.4392825667 +Al 2.0082906775 0.9917093139 1.4373248218 +Al 2.0082906775 2.0082906775 1.4373248218 +Al 0.5009111816 0.5009111816 2.1250122697 +Al 0.4965684038 1.4999999958 2.1437961874 +Al 0.5009111816 2.4990888099 2.1250122697 +Al 1.4999999958 0.4965684038 2.1437961874 +Al 1.4999999958 1.4999999958 2.0215947599 +Al 1.4999999958 2.5034315877 2.1437961874 +Al 2.4990888099 0.5009111816 2.1250122697 +Al 2.5034315877 1.4999999958 2.1437961874 +Al 2.4990888099 2.4990888099 2.1250122697 +O 1.4999999993 1.4999999993 2.6154777893 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.885E-04 0.000E+00 + + total cpu time spent up to now is 338.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 15.0 + + negative rho (up, down): 4.066E-04 0.000E+00 + + total cpu time spent up to now is 346.3 secs + + total energy = -1462.51159177 Ry + estimated scf accuracy < 0.02705557 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.37E-05, avg # of iterations = 1.0 + + negative rho (up, down): 2.019E-04 0.000E+00 + + total cpu time spent up to now is 351.5 secs + + total energy = -1462.51072509 Ry + estimated scf accuracy < 0.00715790 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.28E-06, avg # of iterations = 7.0 + + negative rho (up, down): 1.877E-04 0.000E+00 + + total cpu time spent up to now is 357.0 secs + + total energy = -1462.51157416 Ry + estimated scf accuracy < 0.00061174 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 7.0 + + negative rho (up, down): 1.744E-04 0.000E+00 + + total cpu time spent up to now is 362.6 secs + + total energy = -1462.51178904 Ry + estimated scf accuracy < 0.00134617 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.914E-04 0.000E+00 + + total cpu time spent up to now is 367.8 secs + + total energy = -1462.51166168 Ry + estimated scf accuracy < 0.00276501 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.921E-04 0.000E+00 + + total cpu time spent up to now is 372.9 secs + + total energy = -1462.51140249 Ry + estimated scf accuracy < 0.00102595 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 9.0 + + negative rho (up, down): 2.114E-04 0.000E+00 + + total cpu time spent up to now is 379.0 secs + + total energy = -1462.51161771 Ry + estimated scf accuracy < 0.01390702 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 7.0 + + negative rho (up, down): 1.823E-04 0.000E+00 + + total cpu time spent up to now is 384.6 secs + + total energy = -1462.51163097 Ry + estimated scf accuracy < 0.00369011 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 2.0 + + negative rho (up, down): 2.055E-04 0.000E+00 + + total cpu time spent up to now is 389.8 secs + + total energy = -1462.51169555 Ry + estimated scf accuracy < 0.00154793 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.243E-04 0.000E+00 + + total cpu time spent up to now is 394.9 secs + + total energy = -1462.51163746 Ry + estimated scf accuracy < 0.00171137 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 2.0 + + negative rho (up, down): 2.457E-04 0.000E+00 + + total cpu time spent up to now is 400.0 secs + + total energy = -1462.51162159 Ry + estimated scf accuracy < 0.00072996 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.37E-07, avg # of iterations = 5.0 + + negative rho (up, down): 2.616E-04 0.000E+00 + + total cpu time spent up to now is 405.3 secs + + total energy = -1462.51161469 Ry + estimated scf accuracy < 0.00023344 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.05E-07, avg # of iterations = 6.0 + + negative rho (up, down): 2.667E-04 0.000E+00 + + total cpu time spent up to now is 411.0 secs + + total energy = -1462.51166661 Ry + estimated scf accuracy < 0.00017095 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.729E-04 0.000E+00 + + total cpu time spent up to now is 416.1 secs + + total energy = -1462.51167013 Ry + estimated scf accuracy < 0.00018248 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.735E-04 0.000E+00 + + total cpu time spent up to now is 421.3 secs + + total energy = -1462.51167095 Ry + estimated scf accuracy < 0.00023834 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.800E-04 0.000E+00 + + total cpu time spent up to now is 426.5 secs + + total energy = -1462.51167312 Ry + estimated scf accuracy < 0.00024786 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 2.883E-04 0.000E+00 + + total cpu time spent up to now is 431.6 secs + + total energy = -1462.51167232 Ry + estimated scf accuracy < 0.00029827 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.144E-04 0.000E+00 + + total cpu time spent up to now is 436.7 secs + + total energy = -1462.51166943 Ry + estimated scf accuracy < 0.00027641 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.313E-04 0.000E+00 + + total cpu time spent up to now is 441.9 secs + + total energy = -1462.51166822 Ry + estimated scf accuracy < 0.00022375 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 3.718E-04 0.000E+00 + + total cpu time spent up to now is 447.3 secs + + total energy = -1462.51166537 Ry + estimated scf accuracy < 0.00018414 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-07, avg # of iterations = 1.0 + + negative rho (up, down): 6.324E-04 0.000E+00 + + total cpu time spent up to now is 452.5 secs + + total energy = -1462.51165232 Ry + estimated scf accuracy < 0.00012077 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.06E-07, avg # of iterations = 6.0 + + negative rho (up, down): 6.161E-04 0.000E+00 + + total cpu time spent up to now is 457.9 secs + + total energy = -1462.51166080 Ry + estimated scf accuracy < 0.00002384 Ry + + iteration # 23 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.09E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.592E-04 0.000E+00 + + total cpu time spent up to now is 463.2 secs + + total energy = -1462.51166213 Ry + estimated scf accuracy < 0.00000454 Ry + + iteration # 24 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.99E-09, avg # of iterations = 8.0 + + negative rho (up, down): 5.250E-04 0.000E+00 + + total cpu time spent up to now is 468.8 secs + + total energy = -1462.51166269 Ry + estimated scf accuracy < 0.00000049 Ry + + iteration # 25 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.28E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.257E-04 0.000E+00 + + total cpu time spent up to now is 474.4 secs + + total energy = -1462.51166279 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 26 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.09E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.280E-04 0.000E+00 + + total cpu time spent up to now is 480.2 secs + + total energy = -1462.51166282 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 27 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 2.64E-11, avg # of iterations = 20.0 + + negative rho (up, down): 5.506E-04 0.000E+00 + + total cpu time spent up to now is 485.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.8726 -10.5385 -9.2802 -8.5563 -8.5563 -8.5323 -8.5321 -7.3222 + -7.3222 -7.3140 -7.3014 -7.0518 -6.6055 -6.5743 -6.5689 -6.5688 + -5.3829 -5.3771 -5.3769 -5.3687 -5.1844 -5.1755 -5.1754 -5.0099 + -4.2132 -3.3104 -3.3102 -3.2940 -3.2425 -2.7710 -2.7710 -2.7601 + -2.6855 -2.6325 -2.4950 -2.4948 -2.3897 -2.0053 -1.8749 -1.8747 + -1.7373 -1.5203 -1.4834 -1.4832 -1.4407 -1.3998 -1.3570 -1.3567 + -1.2909 -0.5069 -0.4151 -0.4151 -0.3593 -0.3089 -0.3005 -0.2544 + -0.2543 -0.1454 -0.0038 0.0272 0.0289 0.0289 0.1244 0.1244 + 0.4421 0.6265 0.7653 0.7799 + + the Fermi energy is -0.0925 ev + +! total energy = -1462.51166283 Ry + total all-electron energy = -17632.498692 Ry + estimated scf accuracy < 4.5E-09 Ry + smearing contrib. (-TS) = -0.11902916 Ry + internal energy E=F+TS = -1462.39263366 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1664.65187953 Ry + hartree contribution = 861.79756749 Ry + xc contribution = -98.75951290 Ry + ewald contribution = 697.15971902 Ry + one-center paw contrib. = -1257.93852774 Ry + + convergence has been achieved in 27 iterations + + negative rho (up, down): 5.506E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02190517 + atom 2 type 1 force = 0.00000000 0.00054737 0.01810667 + atom 3 type 1 force = -0.00000000 -0.00054737 0.01810667 + atom 4 type 1 force = 0.00054737 -0.00000000 0.01810667 + atom 5 type 1 force = -0.00111074 -0.00111074 0.01997940 + atom 6 type 1 force = -0.00111074 0.00111074 0.01997940 + atom 7 type 1 force = -0.00054737 0.00000000 0.01810667 + atom 8 type 1 force = 0.00111074 -0.00111074 0.01997940 + atom 9 type 1 force = 0.00111074 0.00111074 0.01997940 + atom 10 type 1 force = 0.00017783 0.00017783 -0.00725113 + atom 11 type 1 force = 0.00052245 0.00000000 -0.00686902 + atom 12 type 1 force = 0.00017783 -0.00017783 -0.00725113 + atom 13 type 1 force = 0.00000000 0.00052245 -0.00686902 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00324974 + atom 15 type 1 force = -0.00000000 -0.00052245 -0.00686902 + atom 16 type 1 force = -0.00017783 0.00017783 -0.00725113 + atom 17 type 1 force = -0.00052245 -0.00000000 -0.00686902 + atom 18 type 1 force = -0.00017783 -0.00017783 -0.00725113 + atom 19 type 1 force = 0.00000000 0.00000000 0.00261699 + atom 20 type 1 force = 0.00000000 -0.00000198 0.00075227 + atom 21 type 1 force = 0.00000000 0.00000198 0.00075227 + atom 22 type 1 force = -0.00000198 0.00000000 0.00075227 + atom 23 type 1 force = -0.00142993 -0.00142993 -0.00023291 + atom 24 type 1 force = -0.00142993 0.00142993 -0.00023291 + atom 25 type 1 force = 0.00000198 -0.00000000 0.00075227 + atom 26 type 1 force = 0.00142993 -0.00142993 -0.00023291 + atom 27 type 1 force = 0.00142993 0.00142993 -0.00023291 + atom 28 type 1 force = -0.00029553 -0.00029553 -0.01281536 + atom 29 type 1 force = 0.00125102 0.00000000 -0.01296676 + atom 30 type 1 force = -0.00029553 0.00029553 -0.01281536 + atom 31 type 1 force = 0.00000000 0.00125102 -0.01296676 + atom 32 type 1 force = 0.00000000 0.00000000 0.00217323 + atom 33 type 1 force = -0.00000000 -0.00125102 -0.01296676 + atom 34 type 1 force = 0.00029553 -0.00029553 -0.01281536 + atom 35 type 1 force = -0.00125102 0.00000000 -0.01296676 + atom 36 type 1 force = 0.00029553 0.00029553 -0.01281536 + atom 37 type 2 force = 0.00000000 0.00000000 -0.01825829 + + Total force = 0.041234 Total SCF correction = 0.000068 + Energy error = 1.0E-02 Ry + Gradient error = 1.8E-02 Ry/Bohr + + number of scf cycles = 5 + number of bfgs steps = 4 + + energy old = -1462.5014748020 Ry + energy new = -1462.5116628265 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1143631614 bohr + new conv_thr = 0.0000000183 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4605859852 +Al -0.0000000000 1.0004784384 1.4423589263 +Al 0.0000000000 1.9995215531 1.4423589263 +Al 1.0004784384 0.0000000000 1.4423589263 +Al 0.9904653274 0.9904653274 1.4407247577 +Al 0.9904653274 2.0095346640 1.4407247577 +Al 1.9995215531 -0.0000000000 1.4423589263 +Al 2.0095346640 0.9904653274 1.4407247577 +Al 2.0095346640 2.0095346640 1.4407247577 +Al 0.5005766923 0.5005766923 2.1038172470 +Al 0.4974302791 1.4999999958 2.1232089384 +Al 0.5005766923 2.4994232992 2.1038172470 +Al 1.4999999958 0.4974302791 2.1232089384 +Al 1.4999999958 1.4999999958 2.0071040238 +Al 1.4999999958 2.5025697124 2.1232089384 +Al 2.4994232992 0.5005766923 2.1038172470 +Al 2.5025697124 1.4999999958 2.1232089384 +Al 2.4994232992 2.4994232992 2.1038172470 +O 1.4999999993 1.4999999993 2.5965875251 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.316E-04 0.000E+00 + + total cpu time spent up to now is 491.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 15.0 + + negative rho (up, down): 2.585E-04 0.000E+00 + + total cpu time spent up to now is 499.5 secs + + total energy = -1462.52254890 Ry + estimated scf accuracy < 0.04091304 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.59E-05, avg # of iterations = 1.0 + + negative rho (up, down): 6.612E-05 0.000E+00 + + total cpu time spent up to now is 504.8 secs + + total energy = -1462.52145241 Ry + estimated scf accuracy < 0.00977251 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.57E-06, avg # of iterations = 6.0 + + negative rho (up, down): 6.787E-05 0.000E+00 + + total cpu time spent up to now is 510.3 secs + + total energy = -1462.52270567 Ry + estimated scf accuracy < 0.00099382 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.72E-07, avg # of iterations = 6.0 + + negative rho (up, down): 8.491E-05 0.000E+00 + + total cpu time spent up to now is 515.9 secs + + total energy = -1462.52277061 Ry + estimated scf accuracy < 0.00096967 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.51E-07, avg # of iterations = 6.0 + + negative rho (up, down): 9.781E-05 0.000E+00 + + total cpu time spent up to now is 521.2 secs + + total energy = -1462.52281566 Ry + estimated scf accuracy < 0.00011564 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-07, avg # of iterations = 10.0 + + negative rho (up, down): 9.198E-05 0.000E+00 + + total cpu time spent up to now is 527.3 secs + + total energy = -1462.52284189 Ry + estimated scf accuracy < 0.00083193 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-07, avg # of iterations = 1.0 + + negative rho (up, down): 9.569E-05 0.000E+00 + + total cpu time spent up to now is 532.4 secs + + total energy = -1462.52280528 Ry + estimated scf accuracy < 0.00045009 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-07, avg # of iterations = 7.0 + + negative rho (up, down): 1.286E-04 0.000E+00 + + total cpu time spent up to now is 538.0 secs + + total energy = -1462.52282845 Ry + estimated scf accuracy < 0.00000657 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.77E-09, avg # of iterations = 11.0 + + negative rho (up, down): 1.530E-04 0.000E+00 + + total cpu time spent up to now is 544.4 secs + + total energy = -1462.52283281 Ry + estimated scf accuracy < 0.00010189 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.77E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.236E-04 0.000E+00 + + total cpu time spent up to now is 549.9 secs + + total energy = -1462.52283267 Ry + estimated scf accuracy < 0.00003914 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.77E-09, avg # of iterations = 8.0 + + negative rho (up, down): 3.625E-04 0.000E+00 + + total cpu time spent up to now is 555.8 secs + + total energy = -1462.52283638 Ry + estimated scf accuracy < 0.00002506 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.77E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.562E-04 0.000E+00 + + total cpu time spent up to now is 561.3 secs + + total energy = -1462.52283750 Ry + estimated scf accuracy < 0.00000154 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-09, avg # of iterations = 7.0 + + negative rho (up, down): 4.989E-04 0.000E+00 + + total cpu time spent up to now is 567.1 secs + + total energy = -1462.52283782 Ry + estimated scf accuracy < 0.00000494 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.324E-04 0.000E+00 + + total cpu time spent up to now is 572.4 secs + + total energy = -1462.52283784 Ry + estimated scf accuracy < 0.00000115 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.01E-09, avg # of iterations = 6.0 + + negative rho (up, down): 5.591E-04 0.000E+00 + + total cpu time spent up to now is 577.0 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.8717 -10.5676 -9.3180 -8.5917 -8.5916 -8.5654 -8.5483 -7.3607 + -7.3606 -7.3519 -7.3304 -7.0188 -6.6468 -6.6001 -6.6000 -6.5980 + -5.4143 -5.4141 -5.4132 -5.4095 -5.1500 -5.1433 -5.1433 -4.9695 + -4.1655 -3.2783 -3.2781 -3.2542 -3.2140 -2.8062 -2.8062 -2.7966 + -2.7158 -2.5956 -2.4630 -2.4628 -2.3431 -1.9640 -1.8708 -1.8706 + -1.7301 -1.5643 -1.5329 -1.5328 -1.4881 -1.4329 -1.3593 -1.3589 + -1.2826 -0.4826 -0.4183 -0.4182 -0.3597 -0.3504 -0.3456 -0.2508 + -0.2507 -0.0987 0.0117 0.0144 0.0144 0.0146 0.1549 0.1549 + 0.4884 0.6609 0.7940 0.8002 + + the Fermi energy is -0.0896 ev + +! total energy = -1462.52283793 Ry + total all-electron energy = -17632.509867 Ry + estimated scf accuracy < 3.8E-09 Ry + smearing contrib. (-TS) = -0.11952541 Ry + internal energy E=F+TS = -1462.40331252 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1680.86079885 Ry + hartree contribution = 869.98775463 Ry + xc contribution = -98.92438676 Ry + ewald contribution = 705.35865175 Ry + one-center paw contrib. = -1257.96453329 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 5.591E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02355657 + atom 2 type 1 force = 0.00000000 0.00043455 0.01985675 + atom 3 type 1 force = 0.00000000 -0.00043455 0.01985675 + atom 4 type 1 force = 0.00043455 -0.00000000 0.01985675 + atom 5 type 1 force = -0.00152624 -0.00152624 0.02239199 + atom 6 type 1 force = -0.00152624 0.00152624 0.02239199 + atom 7 type 1 force = -0.00043455 0.00000000 0.01985675 + atom 8 type 1 force = 0.00152624 -0.00152624 0.02239199 + atom 9 type 1 force = 0.00152624 0.00152624 0.02239199 + atom 10 type 1 force = -0.00023719 -0.00023719 -0.00813036 + atom 11 type 1 force = 0.00062885 -0.00000000 -0.00827211 + atom 12 type 1 force = -0.00023719 0.00023719 -0.00813036 + atom 13 type 1 force = 0.00000000 0.00062885 -0.00827211 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00316977 + atom 15 type 1 force = -0.00000000 -0.00062885 -0.00827211 + atom 16 type 1 force = 0.00023719 -0.00023719 -0.00813036 + atom 17 type 1 force = -0.00062885 0.00000000 -0.00827211 + atom 18 type 1 force = 0.00023719 0.00023719 -0.00813036 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00602000 + atom 20 type 1 force = 0.00000000 0.00005633 -0.00324238 + atom 21 type 1 force = 0.00000000 -0.00005633 -0.00324238 + atom 22 type 1 force = 0.00005633 -0.00000000 -0.00324238 + atom 23 type 1 force = -0.00105726 -0.00105726 -0.00518659 + atom 24 type 1 force = -0.00105726 0.00105726 -0.00518659 + atom 25 type 1 force = -0.00005633 0.00000000 -0.00324238 + atom 26 type 1 force = 0.00105726 -0.00105726 -0.00518659 + atom 27 type 1 force = 0.00105726 0.00105726 -0.00518659 + atom 28 type 1 force = 0.00000099 0.00000099 -0.00871396 + atom 29 type 1 force = 0.00164129 0.00000000 -0.01059969 + atom 30 type 1 force = 0.00000099 -0.00000099 -0.00871396 + atom 31 type 1 force = 0.00000000 0.00164129 -0.01059969 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00434155 + atom 33 type 1 force = 0.00000000 -0.00164129 -0.01059969 + atom 34 type 1 force = -0.00000099 0.00000099 -0.00871396 + atom 35 type 1 force = -0.00164129 -0.00000000 -0.01059969 + atom 36 type 1 force = -0.00000099 -0.00000099 -0.00871396 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00243983 + + Total force = 0.031362 Total SCF correction = 0.000021 + Energy error = 1.1E-02 Ry + Gradient error = 1.1E-02 Ry/Bohr + + number of scf cycles = 6 + number of bfgs steps = 5 + + energy old = -1462.5116628265 Ry + energy new = -1462.5228379277 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.1715447420 bohr + new conv_thr = 0.0000000106 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4598144867 +Al 0.0000000000 1.0005469200 1.4408024941 +Al 0.0000000000 1.9994530715 1.4408024941 +Al 1.0005469200 0.0000000000 1.4408024941 +Al 0.9871572355 0.9871572355 1.4358479408 +Al 0.9871572355 2.0128427559 1.4358479408 +Al 1.9994530715 -0.0000000000 1.4408024941 +Al 2.0128427559 0.9871572355 1.4358479408 +Al 2.0128427559 2.0128427559 1.4358479408 +Al 0.5001331506 0.5001331506 2.0742594254 +Al 0.5006976284 1.4999999958 2.0915767850 +Al 0.5001331506 2.4998668409 2.0742594254 +Al 1.4999999958 0.5006976284 2.0915767850 +Al 1.4999999958 1.4999999958 1.9926799958 +Al 1.4999999958 2.4993023631 2.0915767850 +Al 2.4998668409 0.5001331506 2.0742594254 +Al 2.4993023631 1.4999999958 2.0915767850 +Al 2.4998668409 2.4998668409 2.0742594254 +O 1.4999999993 1.4999999993 2.5774423038 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 7.496E-04 0.000E+00 + + total cpu time spent up to now is 583.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 15.0 + + negative rho (up, down): 2.623E-04 0.000E+00 + + total cpu time spent up to now is 591.2 secs + + total energy = -1462.53340225 Ry + estimated scf accuracy < 0.05499748 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.82E-05, avg # of iterations = 1.0 + + negative rho (up, down): 5.556E-05 0.000E+00 + + total cpu time spent up to now is 596.3 secs + + total energy = -1462.53201625 Ry + estimated scf accuracy < 0.01314978 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-05, avg # of iterations = 2.0 + + negative rho (up, down): 3.075E-05 0.000E+00 + + total cpu time spent up to now is 601.6 secs + + total energy = -1462.53320579 Ry + estimated scf accuracy < 0.00030958 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-07, avg # of iterations = 14.0 + + negative rho (up, down): 3.283E-05 0.000E+00 + + total cpu time spent up to now is 608.2 secs + + total energy = -1462.53387096 Ry + estimated scf accuracy < 0.00289653 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-07, avg # of iterations = 1.0 + + negative rho (up, down): 6.929E-05 0.000E+00 + + total cpu time spent up to now is 613.4 secs + + total energy = -1462.53354306 Ry + estimated scf accuracy < 0.00228276 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-07, avg # of iterations = 9.0 + + negative rho (up, down): 6.055E-05 0.000E+00 + + total cpu time spent up to now is 619.3 secs + + total energy = -1462.53377692 Ry + estimated scf accuracy < 0.00072288 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-07, avg # of iterations = 1.0 + + negative rho (up, down): 6.660E-05 0.000E+00 + + total cpu time spent up to now is 624.4 secs + + total energy = -1462.53374429 Ry + estimated scf accuracy < 0.00040425 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-07, avg # of iterations = 5.0 + + negative rho (up, down): 1.001E-04 0.000E+00 + + total cpu time spent up to now is 629.7 secs + + total energy = -1462.53376514 Ry + estimated scf accuracy < 0.00001548 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.36E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.400E-04 0.000E+00 + + total cpu time spent up to now is 635.5 secs + + total energy = -1462.53377173 Ry + estimated scf accuracy < 0.00000418 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.67E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.087E-04 0.000E+00 + + total cpu time spent up to now is 640.7 secs + + total energy = -1462.53377707 Ry + estimated scf accuracy < 0.00000295 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.59E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.610E-04 0.000E+00 + + total cpu time spent up to now is 646.2 secs + + total energy = -1462.53377813 Ry + estimated scf accuracy < 0.00000569 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.59E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.076E-04 0.000E+00 + + total cpu time spent up to now is 651.4 secs + + total energy = -1462.53377837 Ry + estimated scf accuracy < 0.00000062 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.40E-10, avg # of iterations = 10.0 + + negative rho (up, down): 5.282E-04 0.000E+00 + + total cpu time spent up to now is 657.4 secs + + total energy = -1462.53377851 Ry + estimated scf accuracy < 0.00000245 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.40E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.472E-04 0.000E+00 + + total cpu time spent up to now is 662.8 secs + + total energy = -1462.53377857 Ry + estimated scf accuracy < 0.00000021 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.86E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.697E-04 0.000E+00 + + total cpu time spent up to now is 667.5 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.8579 -10.6271 -9.3538 -8.6634 -8.6633 -8.6300 -8.5784 -7.3981 + -7.3981 -7.3880 -7.3516 -6.9907 -6.7324 -6.6605 -6.6604 -6.6352 + -5.4520 -5.4478 -5.4477 -5.4325 -5.1195 -5.1195 -5.1134 -4.9355 + -4.1040 -3.2508 -3.2507 -3.2140 -3.1991 -2.8718 -2.8717 -2.8600 + -2.7761 -2.5514 -2.4232 -2.4230 -2.2737 -1.9159 -1.8600 -1.8599 + -1.7058 -1.6101 -1.5955 -1.5954 -1.5865 -1.4919 -1.3678 -1.3675 + -1.2593 -0.4731 -0.4272 -0.4271 -0.4136 -0.3868 -0.3458 -0.2463 + -0.2463 -0.0210 -0.0056 -0.0055 -0.0053 0.0416 0.2000 0.2000 + 0.5427 0.6911 0.8085 0.8309 + + the Fermi energy is -0.0853 ev + +! total energy = -1462.53377860 Ry + total all-electron energy = -17632.520808 Ry + estimated scf accuracy < 3.0E-09 Ry + smearing contrib. (-TS) = -0.11798948 Ry + internal energy E=F+TS = -1462.41578912 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1704.26901623 Ry + hartree contribution = 881.79291386 Ry + xc contribution = -99.15372168 Ry + ewald contribution = 717.21711104 Ry + one-center paw contrib. = -1258.00307610 Ry + + convergence has been achieved in 15 iterations + + negative rho (up, down): 5.697E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02513172 + atom 2 type 1 force = -0.00000000 0.00007253 0.02218673 + atom 3 type 1 force = 0.00000000 -0.00007253 0.02218673 + atom 4 type 1 force = 0.00007253 0.00000000 0.02218673 + atom 5 type 1 force = -0.00198852 -0.00198852 0.02532180 + atom 6 type 1 force = -0.00198852 0.00198852 0.02532180 + atom 7 type 1 force = -0.00007253 0.00000000 0.02218673 + atom 8 type 1 force = 0.00198852 -0.00198852 0.02532180 + atom 9 type 1 force = 0.00198852 0.00198852 0.02532180 + atom 10 type 1 force = -0.00082075 -0.00082075 -0.00956432 + atom 11 type 1 force = 0.00065590 0.00000000 -0.01013205 + atom 12 type 1 force = -0.00082075 0.00082075 -0.00956432 + atom 13 type 1 force = 0.00000000 0.00065590 -0.01013205 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00271273 + atom 15 type 1 force = -0.00000000 -0.00065590 -0.01013205 + atom 16 type 1 force = 0.00082075 -0.00082075 -0.00956432 + atom 17 type 1 force = -0.00065590 0.00000000 -0.01013205 + atom 18 type 1 force = 0.00082075 0.00082075 -0.00956432 + atom 19 type 1 force = 0.00000000 0.00000000 -0.01654292 + atom 20 type 1 force = 0.00000000 -0.00002860 -0.00961902 + atom 21 type 1 force = -0.00000000 0.00002860 -0.00961902 + atom 22 type 1 force = -0.00002860 0.00000000 -0.00961902 + atom 23 type 1 force = 0.00209183 0.00209183 -0.00984313 + atom 24 type 1 force = 0.00209183 -0.00209183 -0.00984313 + atom 25 type 1 force = 0.00002860 0.00000000 -0.00961902 + atom 26 type 1 force = -0.00209183 0.00209183 -0.00984313 + atom 27 type 1 force = -0.00209183 -0.00209183 -0.00984313 + atom 28 type 1 force = 0.00041485 0.00041485 -0.00272151 + atom 29 type 1 force = 0.00133240 0.00000000 -0.00622622 + atom 30 type 1 force = 0.00041485 -0.00041485 -0.00272151 + atom 31 type 1 force = 0.00000000 0.00133240 -0.00622622 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01750822 + atom 33 type 1 force = 0.00000000 -0.00133240 -0.00622622 + atom 34 type 1 force = -0.00041485 0.00041485 -0.00272151 + atom 35 type 1 force = -0.00133240 0.00000000 -0.00622622 + atom 36 type 1 force = -0.00041485 -0.00041485 -0.00272151 + atom 37 type 2 force = 0.00000000 0.00000000 0.01402304 + + Total force = 0.041984 Total SCF correction = 0.000042 + Energy error = 1.1E-02 Ry + Gradient error = 1.8E-02 Ry/Bohr + + number of scf cycles = 7 + number of bfgs steps = 6 + + energy old = -1462.5228379277 Ry + energy new = -1462.5337786002 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2229497034 bohr + new conv_thr = 0.0000000175 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999928 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999928 0.7071067670 0 0 0 +Al 2.4999999928 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999928 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999928 2.4999999928 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4196548403 +Al 0.0000000000 1.0008926571 1.4205260428 +Al 0.0000000000 1.9991073344 1.4205260428 +Al 1.0008926571 0.0000000000 1.4205260428 +Al 0.9814295561 0.9814295561 1.4034856094 +Al 0.9814295561 2.0185704352 1.4034856094 +Al 1.9991073344 -0.0000000000 1.4205260428 +Al 2.0185704352 0.9814295561 1.4034856094 +Al 2.0185704352 2.0185704352 1.4034856094 +Al 0.4998404389 0.4998404389 2.0443343487 +Al 0.5095091253 1.4999999958 2.0511972643 +Al 0.4998404389 2.5001595525 2.0443343487 +Al 1.4999999958 0.5095091253 2.0511972643 +Al 1.4999999958 1.4999999958 1.9893947348 +Al 1.4999999958 2.4904908662 2.0511972643 +Al 2.5001595525 0.4998404389 2.0443343487 +Al 2.4904908662 1.4999999958 2.0511972643 +Al 2.5001595525 2.5001595525 2.0443343487 +O 1.4999999993 1.4999999993 2.5769741516 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 8.446E-04 0.000E+00 + + total cpu time spent up to now is 673.9 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 3.010E-04 0.000E+00 + + total cpu time spent up to now is 682.3 secs + + total energy = -1462.54780432 Ry + estimated scf accuracy < 0.16243670 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.42E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.377E-04 0.000E+00 + + total cpu time spent up to now is 687.5 secs + + total energy = -1462.54816078 Ry + estimated scf accuracy < 0.02677796 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.35E-05, avg # of iterations = 4.0 + + negative rho (up, down): 8.974E-05 0.000E+00 + + total cpu time spent up to now is 692.8 secs + + total energy = -1462.55066878 Ry + estimated scf accuracy < 0.00074335 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.52E-07, avg # of iterations = 8.0 + + negative rho (up, down): 1.117E-04 0.000E+00 + + total cpu time spent up to now is 699.4 secs + + total energy = -1462.55173844 Ry + estimated scf accuracy < 0.00482225 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.52E-07, avg # of iterations = 2.0 + + negative rho (up, down): 2.128E-04 0.000E+00 + + total cpu time spent up to now is 704.5 secs + + total energy = -1462.55149203 Ry + estimated scf accuracy < 0.00225446 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.52E-07, avg # of iterations = 5.0 + + negative rho (up, down): 3.702E-04 0.000E+00 + + total cpu time spent up to now is 710.0 secs + + total energy = -1462.55160552 Ry + estimated scf accuracy < 0.00011163 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.79E-08, avg # of iterations = 7.0 + + negative rho (up, down): 3.289E-04 0.000E+00 + + total cpu time spent up to now is 716.2 secs + + total energy = -1462.55172045 Ry + estimated scf accuracy < 0.00116387 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.79E-08, avg # of iterations = 1.0 + + negative rho (up, down): 2.533E-04 0.000E+00 + + total cpu time spent up to now is 721.3 secs + + total energy = -1462.55160184 Ry + estimated scf accuracy < 0.00075778 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.79E-08, avg # of iterations = 5.0 + + negative rho (up, down): 2.812E-04 0.000E+00 + + total cpu time spent up to now is 726.9 secs + + total energy = -1462.55167383 Ry + estimated scf accuracy < 0.00000729 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.40E-09, avg # of iterations = 9.0 + + negative rho (up, down): 3.265E-04 0.000E+00 + + total cpu time spent up to now is 732.8 secs + + total energy = -1462.55167792 Ry + estimated scf accuracy < 0.00003848 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.40E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.339E-04 0.000E+00 + + total cpu time spent up to now is 738.1 secs + + total energy = -1462.55166709 Ry + estimated scf accuracy < 0.00003626 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.40E-09, avg # of iterations = 10.0 + + negative rho (up, down): 3.926E-04 0.000E+00 + + total cpu time spent up to now is 744.2 secs + + total energy = -1462.55167197 Ry + estimated scf accuracy < 0.00007581 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.40E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.519E-04 0.000E+00 + + total cpu time spent up to now is 749.8 secs + + total energy = -1462.55167559 Ry + estimated scf accuracy < 0.00000314 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.76E-09, avg # of iterations = 9.0 + + negative rho (up, down): 4.837E-04 0.000E+00 + + total cpu time spent up to now is 755.6 secs + + total energy = -1462.55167638 Ry + estimated scf accuracy < 0.00000250 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.19E-09, avg # of iterations = 1.0 + + negative rho (up, down): 5.281E-04 0.000E+00 + + total cpu time spent up to now is 760.8 secs + + total energy = -1462.55167631 Ry + estimated scf accuracy < 0.00000096 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.43E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.405E-04 0.000E+00 + + total cpu time spent up to now is 766.4 secs + + total energy = -1462.55167644 Ry + estimated scf accuracy < 0.00000053 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.69E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.562E-04 0.000E+00 + + total cpu time spent up to now is 771.6 secs + + total energy = -1462.55167644 Ry + estimated scf accuracy < 0.00000024 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.12E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.636E-04 0.000E+00 + + total cpu time spent up to now is 776.8 secs + + total energy = -1462.55167643 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.04E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.705E-04 0.000E+00 + + total cpu time spent up to now is 781.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.7951 -10.7295 -9.3584 -8.7816 -8.7816 -8.7322 -8.6418 -7.4094 + -7.4094 -7.3926 -7.3340 -7.0211 -6.8716 -6.7591 -6.7590 -6.6915 + -5.4725 -5.4504 -5.4503 -5.4101 -5.1562 -5.1561 -5.1126 -4.9741 + -4.0582 -3.2702 -3.2700 -3.2505 -3.2201 -2.9716 -2.9715 -2.9523 + -2.8744 -2.5337 -2.3926 -2.3924 -2.1958 -1.8824 -1.8359 -1.8358 + -1.7359 -1.6659 -1.6446 -1.6383 -1.6382 -1.5565 -1.4016 -1.4012 + -1.2269 -0.5191 -0.4386 -0.4316 -0.4315 -0.3850 -0.3512 -0.2720 + -0.2719 -0.0359 -0.0209 -0.0209 0.0608 0.0750 0.2296 0.2296 + 0.5647 0.6641 0.8011 0.8017 + + the Fermi energy is -0.0879 ev + +! total energy = -1462.55167645 Ry + total all-electron energy = -17632.538706 Ry + estimated scf accuracy < 4.9E-09 Ry + smearing contrib. (-TS) = -0.11573832 Ry + internal energy E=F+TS = -1462.43593812 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1730.85018172 Ry + hartree contribution = 895.10204521 Ry + xc contribution = -99.34813959 Ry + ewald contribution = 730.69209417 Ry + one-center paw contrib. = -1258.03175620 Ry + + convergence has been achieved in 19 iterations + + negative rho (up, down): 5.705E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02505811 + atom 2 type 1 force = -0.00000000 -0.00077006 0.02425535 + atom 3 type 1 force = 0.00000000 0.00077006 0.02425535 + atom 4 type 1 force = -0.00077006 0.00000000 0.02425535 + atom 5 type 1 force = -0.00220264 -0.00220264 0.02713137 + atom 6 type 1 force = -0.00220264 0.00220264 0.02713137 + atom 7 type 1 force = 0.00077006 0.00000000 0.02425535 + atom 8 type 1 force = 0.00220264 -0.00220264 0.02713137 + atom 9 type 1 force = 0.00220264 0.00220264 0.02713137 + atom 10 type 1 force = -0.00156370 -0.00156370 -0.01283565 + atom 11 type 1 force = 0.00004072 0.00000000 -0.01259799 + atom 12 type 1 force = -0.00156370 0.00156370 -0.01283565 + atom 13 type 1 force = 0.00000000 0.00004072 -0.01259799 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00276295 + atom 15 type 1 force = -0.00000000 -0.00004072 -0.01259799 + atom 16 type 1 force = 0.00156370 -0.00156370 -0.01283565 + atom 17 type 1 force = -0.00004072 -0.00000000 -0.01259799 + atom 18 type 1 force = 0.00156370 0.00156370 -0.01283565 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00961484 + atom 20 type 1 force = 0.00000000 -0.00074777 -0.01176702 + atom 21 type 1 force = -0.00000000 0.00074777 -0.01176702 + atom 22 type 1 force = -0.00074777 -0.00000000 -0.01176702 + atom 23 type 1 force = 0.00905709 0.00905709 -0.00324138 + atom 24 type 1 force = 0.00905709 -0.00905709 -0.00324138 + atom 25 type 1 force = 0.00074777 0.00000000 -0.01176702 + atom 26 type 1 force = -0.00905709 0.00905709 -0.00324138 + atom 27 type 1 force = -0.00905709 -0.00905709 -0.00324138 + atom 28 type 1 force = -0.00031475 -0.00031475 -0.00400424 + atom 29 type 1 force = -0.00157912 -0.00000000 -0.00451089 + atom 30 type 1 force = -0.00031475 0.00031475 -0.00400424 + atom 31 type 1 force = 0.00000000 -0.00157912 -0.00451089 + atom 32 type 1 force = 0.00000000 0.00000000 -0.02154129 + atom 33 type 1 force = -0.00000000 0.00157912 -0.00451089 + atom 34 type 1 force = 0.00031475 -0.00031475 -0.00400424 + atom 35 type 1 force = 0.00157912 0.00000000 -0.00451089 + atom 36 type 1 force = 0.00031475 0.00031475 -0.00400424 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00085724 + + Total force = 0.044361 Total SCF correction = 0.000052 + Energy error = 1.8E-02 Ry + Gradient error = 2.2E-02 Ry/Bohr + + number of scf cycles = 8 + number of bfgs steps = 7 + + energy old = -1462.5337786002 Ry + energy new = -1462.5516764470 Ry + + CASE: energy _new < energy _old + + + WARNING: bfgs curvature condition failed, Theta= 0.904 + new trust radius = 0.2452446738 bohr + new conv_thr = 0.0000000215 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999928 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999928 0.7071067670 0 0 0 +Al 2.4999999928 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999928 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999928 2.4999999928 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3872907454 +Al 0.0000000000 1.0010334860 1.4023361174 +Al 0.0000000000 1.9989665054 1.4023361174 +Al 1.0010334860 0.0000000000 1.4023361174 +Al 0.9774135566 0.9774135566 1.3763891666 +Al 0.9774135566 2.0225864347 1.3763891666 +Al 1.9989665054 -0.0000000000 1.4023361174 +Al 2.0225864347 0.9774135566 1.3763891666 +Al 2.0225864347 2.0225864347 1.3763891666 +Al 0.4993405486 0.4993405486 2.0083592744 +Al 0.5172661964 1.4999999957 2.0064012027 +Al 0.4993405486 2.5006594428 2.0083592744 +Al 1.4999999957 0.5172661964 2.0064012027 +Al 1.4999999957 1.4999999957 1.9779064132 +Al 1.4999999957 2.4827337949 2.0064012027 +Al 2.5006594428 0.4993405486 2.0083592744 +Al 2.4827337949 1.4999999957 2.0064012027 +Al 2.5006594428 2.5006594428 2.0083592744 +O 1.4999999992 1.4999999992 2.5671753973 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 9.284E-04 0.000E+00 + + total cpu time spent up to now is 787.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 2.740E-04 0.000E+00 + + total cpu time spent up to now is 796.5 secs + + total energy = -1462.56073747 Ry + estimated scf accuracy < 0.15172690 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.33E-04, avg # of iterations = 1.0 + + negative rho (up, down): 7.805E-05 0.000E+00 + + total cpu time spent up to now is 801.6 secs + + total energy = -1462.56029083 Ry + estimated scf accuracy < 0.02707507 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.38E-05, avg # of iterations = 2.0 + + negative rho (up, down): 3.659E-05 0.000E+00 + + total cpu time spent up to now is 806.9 secs + + total energy = -1462.56270345 Ry + estimated scf accuracy < 0.00077398 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.79E-07, avg # of iterations = 8.0 + + negative rho (up, down): 4.272E-05 0.000E+00 + + total cpu time spent up to now is 813.4 secs + + total energy = -1462.56370329 Ry + estimated scf accuracy < 0.00398471 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.79E-07, avg # of iterations = 2.0 + + negative rho (up, down): 9.156E-05 0.000E+00 + + total cpu time spent up to now is 818.7 secs + + total energy = -1462.56352531 Ry + estimated scf accuracy < 0.00133055 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.79E-07, avg # of iterations = 4.0 + + negative rho (up, down): 1.128E-04 0.000E+00 + + total cpu time spent up to now is 824.1 secs + + total energy = -1462.56369880 Ry + estimated scf accuracy < 0.00002967 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.60E-08, avg # of iterations = 7.0 + + negative rho (up, down): 1.125E-04 0.000E+00 + + total cpu time spent up to now is 830.3 secs + + total energy = -1462.56372118 Ry + estimated scf accuracy < 0.00014624 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.60E-08, avg # of iterations = 1.0 + + negative rho (up, down): 1.504E-04 0.000E+00 + + total cpu time spent up to now is 835.5 secs + + total energy = -1462.56370223 Ry + estimated scf accuracy < 0.00009430 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.60E-08, avg # of iterations = 5.0 + + negative rho (up, down): 2.295E-04 0.000E+00 + + total cpu time spent up to now is 841.1 secs + + total energy = -1462.56372133 Ry + estimated scf accuracy < 0.00003408 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.60E-08, avg # of iterations = 1.0 + + negative rho (up, down): 3.201E-04 0.000E+00 + + total cpu time spent up to now is 846.2 secs + + total energy = -1462.56372025 Ry + estimated scf accuracy < 0.00000895 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.85E-09, avg # of iterations = 6.0 + + negative rho (up, down): 3.729E-04 0.000E+00 + + total cpu time spent up to now is 852.0 secs + + total energy = -1462.56372692 Ry + estimated scf accuracy < 0.00005754 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.85E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.940E-04 0.000E+00 + + total cpu time spent up to now is 857.2 secs + + total energy = -1462.56372544 Ry + estimated scf accuracy < 0.00003285 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.85E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.109E-04 0.000E+00 + + total cpu time spent up to now is 862.5 secs + + total energy = -1462.56372543 Ry + estimated scf accuracy < 0.00001162 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.85E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.284E-04 0.000E+00 + + total cpu time spent up to now is 867.7 secs + + total energy = -1462.56372524 Ry + estimated scf accuracy < 0.00000509 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.46E-09, avg # of iterations = 4.0 + + negative rho (up, down): 5.404E-04 0.000E+00 + + total cpu time spent up to now is 873.1 secs + + total energy = -1462.56372557 Ry + estimated scf accuracy < 0.00000065 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.72E-10, avg # of iterations = 8.0 + + negative rho (up, down): 5.526E-04 0.000E+00 + + total cpu time spent up to now is 879.0 secs + + total energy = -1462.56372597 Ry + estimated scf accuracy < 0.00000062 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.48E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.556E-04 0.000E+00 + + total cpu time spent up to now is 884.3 secs + + total energy = -1462.56372590 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.96E-10, avg # of iterations = 3.0 + + negative rho (up, down): 5.651E-04 0.000E+00 + + total cpu time spent up to now is 889.6 secs + + total energy = -1462.56372597 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.53E-11, avg # of iterations = 13.0 + + negative rho (up, down): 5.650E-04 0.000E+00 + + total cpu time spent up to now is 895.6 secs + + total energy = -1462.56372598 Ry + estimated scf accuracy < 0.00000013 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.53E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.696E-04 0.000E+00 + + total cpu time spent up to now is 900.8 secs + + total energy = -1462.56372597 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.53E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.711E-04 0.000E+00 + + total cpu time spent up to now is 906.5 secs + + total energy = -1462.56372598 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.53E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.757E-04 0.000E+00 + + total cpu time spent up to now is 910.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.7051 -10.8420 -9.3758 -8.9087 -8.9086 -8.8434 -8.7236 -7.4317 + -7.4317 -7.4053 -7.3388 -7.0280 -7.0159 -6.8718 -6.8717 -6.7619 + -5.5031 -5.4658 -5.4657 -5.4053 -5.1683 -5.1683 -5.0942 -4.9885 + -3.9957 -3.2750 -3.2722 -3.2720 -3.2074 -3.0831 -3.0830 -3.0556 + -2.9902 -2.4938 -2.3486 -2.3484 -2.1088 -1.8962 -1.8422 -1.8291 + -1.8290 -1.7359 -1.6967 -1.6967 -1.6166 -1.5948 -1.4130 -1.4125 + -1.1816 -0.5909 -0.4812 -0.4812 -0.4732 -0.4000 -0.3825 -0.3120 + -0.3119 -0.0357 0.0084 0.0085 0.0977 0.1961 0.2852 0.2853 + 0.6048 0.6587 0.7984 0.8154 + + the Fermi energy is -0.0946 ev + +! total energy = -1462.56372598 Ry + total all-electron energy = -17632.550755 Ry + estimated scf accuracy < 1.1E-09 Ry + smearing contrib. (-TS) = -0.09640950 Ry + internal energy E=F+TS = -1462.46731649 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1762.29203537 Ry + hartree contribution = 910.88087713 Ry + xc contribution = -99.61968994 Ry + ewald contribution = 746.64579468 Ry + one-center paw contrib. = -1258.08226299 Ry + + convergence has been achieved in 22 iterations + + negative rho (up, down): 5.757E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02527673 + atom 2 type 1 force = 0.00000000 -0.00149406 0.02646463 + atom 3 type 1 force = 0.00000000 0.00149406 0.02646463 + atom 4 type 1 force = -0.00149406 0.00000000 0.02646463 + atom 5 type 1 force = -0.00258066 -0.00258066 0.02960346 + atom 6 type 1 force = -0.00258066 0.00258066 0.02960346 + atom 7 type 1 force = 0.00149406 -0.00000000 0.02646463 + atom 8 type 1 force = 0.00258066 -0.00258066 0.02960346 + atom 9 type 1 force = 0.00258066 0.00258066 0.02960346 + atom 10 type 1 force = -0.00279584 -0.00279584 -0.01722441 + atom 11 type 1 force = -0.00112545 0.00000000 -0.01568159 + atom 12 type 1 force = -0.00279584 0.00279584 -0.01722441 + atom 13 type 1 force = -0.00000000 -0.00112545 -0.01568159 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00385514 + atom 15 type 1 force = 0.00000000 0.00112545 -0.01568159 + atom 16 type 1 force = 0.00279584 -0.00279584 -0.01722441 + atom 17 type 1 force = 0.00112545 -0.00000000 -0.01568159 + atom 18 type 1 force = 0.00279584 0.00279584 -0.01722441 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00658230 + atom 20 type 1 force = 0.00000000 -0.00095424 -0.01638751 + atom 21 type 1 force = 0.00000000 0.00095424 -0.01638751 + atom 22 type 1 force = -0.00095424 0.00000000 -0.01638751 + atom 23 type 1 force = 0.01421323 0.01421323 -0.00089685 + atom 24 type 1 force = 0.01421323 -0.01421323 -0.00089685 + atom 25 type 1 force = 0.00095424 0.00000000 -0.01638751 + atom 26 type 1 force = -0.01421323 0.01421323 -0.00089685 + atom 27 type 1 force = -0.01421323 -0.01421323 -0.00089685 + atom 28 type 1 force = -0.00076171 -0.00076171 -0.00208833 + atom 29 type 1 force = -0.00339992 0.00000000 -0.00001107 + atom 30 type 1 force = -0.00076171 0.00076171 -0.00208833 + atom 31 type 1 force = 0.00000000 -0.00339992 -0.00001107 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01976756 + atom 33 type 1 force = 0.00000000 0.00339992 -0.00001107 + atom 34 type 1 force = 0.00076171 -0.00076171 -0.00208833 + atom 35 type 1 force = 0.00339992 0.00000000 -0.00001107 + atom 36 type 1 force = 0.00076171 0.00076171 -0.00208833 + atom 37 type 2 force = 0.00000000 0.00000000 -0.01018509 + + Total force = 0.057475 Total SCF correction = 0.000046 + Energy error = 1.2E-02 Ry + Gradient error = 2.0E-02 Ry/Bohr + + number of scf cycles = 9 + number of bfgs steps = 8 + + energy old = -1462.5516764470 Ry + energy new = -1462.5637259847 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.3657351982 bohr + new conv_thr = 0.0000000198 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3327006212 +Al 0.0000000000 1.0010625142 1.3685461784 +Al 0.0000000000 1.9989374771 1.3685461784 +Al 1.0010625142 0.0000000000 1.3685461784 +Al 0.9747956235 0.9747956235 1.3323646992 +Al 0.9747956235 2.0252043677 1.3323646992 +Al 1.9989374771 -0.0000000000 1.3685461784 +Al 2.0252043677 0.9747956235 1.3323646992 +Al 2.0252043677 2.0252043677 1.3323646992 +Al 0.4983945940 0.4983945940 1.9549644459 +Al 0.5286022214 1.4999999957 1.9395567190 +Al 0.4983945940 2.5016053973 1.9549644459 +Al 1.4999999957 0.5286022214 1.9395567190 +Al 1.4999999957 1.4999999957 1.9591908042 +Al 1.4999999957 2.4713977699 1.9395567190 +Al 2.5016053973 0.4983945940 1.9549644459 +Al 2.4713977699 1.4999999957 1.9395567190 +Al 2.5016053973 2.5016053973 1.9549644459 +O 1.4999999992 1.4999999992 2.5516778548 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 1.509E-03 0.000E+00 + + total cpu time spent up to now is 917.3 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 3.293E-04 0.000E+00 + + total cpu time spent up to now is 926.2 secs + + total energy = -1462.56499026 Ry + estimated scf accuracy < 0.36340818 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.19E-04, avg # of iterations = 1.0 + + negative rho (up, down): 6.549E-05 0.000E+00 + + total cpu time spent up to now is 931.4 secs + + total energy = -1462.56174545 Ry + estimated scf accuracy < 0.07321508 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.42E-05, avg # of iterations = 2.0 + + negative rho (up, down): 2.397E-05 0.000E+00 + + total cpu time spent up to now is 936.6 secs + + total energy = -1462.56904681 Ry + estimated scf accuracy < 0.00146206 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-06, avg # of iterations = 16.0 + + negative rho (up, down): 3.136E-05 0.000E+00 + + total cpu time spent up to now is 943.6 secs + + total energy = -1462.57174922 Ry + estimated scf accuracy < 0.01014173 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-06, avg # of iterations = 1.0 + + negative rho (up, down): 1.368E-04 0.000E+00 + + total cpu time spent up to now is 948.8 secs + + total energy = -1462.57077869 Ry + estimated scf accuracy < 0.00586130 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-06, avg # of iterations = 6.0 + + negative rho (up, down): 1.570E-04 0.000E+00 + + total cpu time spent up to now is 954.4 secs + + total energy = -1462.57147123 Ry + estimated scf accuracy < 0.00030450 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.453E-04 0.000E+00 + + total cpu time spent up to now is 959.7 secs + + total energy = -1462.57141156 Ry + estimated scf accuracy < 0.00067848 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.614E-04 0.000E+00 + + total cpu time spent up to now is 964.9 secs + + total energy = -1462.57139707 Ry + estimated scf accuracy < 0.00018154 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-07, avg # of iterations = 5.0 + + negative rho (up, down): 2.023E-04 0.000E+00 + + total cpu time spent up to now is 970.4 secs + + total energy = -1462.57142793 Ry + estimated scf accuracy < 0.00003149 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.76E-08, avg # of iterations = 7.0 + + negative rho (up, down): 2.831E-04 0.000E+00 + + total cpu time spent up to now is 975.8 secs + + total energy = -1462.57143462 Ry + estimated scf accuracy < 0.00000285 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.50E-09, avg # of iterations = 12.0 + + negative rho (up, down): 3.618E-04 0.000E+00 + + total cpu time spent up to now is 982.1 secs + + total energy = -1462.57143781 Ry + estimated scf accuracy < 0.00001960 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.50E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.461E-04 0.000E+00 + + total cpu time spent up to now is 987.3 secs + + total energy = -1462.57143718 Ry + estimated scf accuracy < 0.00000879 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.50E-09, avg # of iterations = 5.0 + + negative rho (up, down): 5.310E-04 0.000E+00 + + total cpu time spent up to now is 992.9 secs + + total energy = -1462.57143833 Ry + estimated scf accuracy < 0.00000131 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.15E-09, avg # of iterations = 4.0 + + negative rho (up, down): 5.493E-04 0.000E+00 + + total cpu time spent up to now is 998.3 secs + + total energy = -1462.57143862 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-10, avg # of iterations = 5.0 + + negative rho (up, down): 5.468E-04 0.000E+00 + + total cpu time spent up to now is 1003.9 secs + + total energy = -1462.57143864 Ry + estimated scf accuracy < 0.00000068 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.684E-04 0.000E+00 + + total cpu time spent up to now is 1009.1 secs + + total energy = -1462.57143860 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-10, avg # of iterations = 9.0 + + negative rho (up, down): 5.765E-04 0.000E+00 + + total cpu time spent up to now is 1014.7 secs + + total energy = -1462.57143865 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.95E-11, avg # of iterations = 9.0 + + negative rho (up, down): 5.826E-04 0.000E+00 + + total cpu time spent up to now is 1019.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5436 -11.0390 -9.4049 -9.1218 -9.1218 -9.0336 -8.8963 -7.4684 + -7.4684 -7.4203 -7.3640 -7.2446 -7.0750 -7.0750 -7.0483 -6.9057 + -5.5502 -5.4948 -5.4948 -5.4075 -5.1929 -5.1929 -5.0750 -5.0276 + -3.9150 -3.3267 -3.3267 -3.3117 -3.2693 -3.2430 -3.2430 -3.2047 + -3.1684 -2.4351 -2.2945 -2.2945 -2.1478 -1.9976 -1.9392 -1.9392 + -1.9246 -1.8031 -1.7234 -1.7234 -1.6317 -1.5444 -1.4011 -1.4011 + -1.1012 -0.7575 -0.6355 -0.6355 -0.5196 -0.4941 -0.4223 -0.3571 + -0.3571 -0.0159 0.0672 0.0672 0.1568 0.3716 0.3716 0.3850 + 0.6380 0.6385 0.7921 0.7921 + + the Fermi energy is -0.1251 ev + +! total energy = -1462.57143865 Ry + total all-electron energy = -17632.558468 Ry + estimated scf accuracy < 1.3E-09 Ry + smearing contrib. (-TS) = -0.04802130 Ry + internal energy E=F+TS = -1462.52341735 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1810.67934463 Ry + hartree contribution = 935.10461267 Ry + xc contribution = -100.05035005 Ry + ewald contribution = 771.27458887 Ry + one-center paw contrib. = -1258.17292421 Ry + + convergence has been achieved in 18 iterations + + negative rho (up, down): 5.826E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02507532 + atom 2 type 1 force = -0.00000000 -0.00219487 0.02833101 + atom 3 type 1 force = -0.00000000 0.00219487 0.02833101 + atom 4 type 1 force = -0.00219487 0.00000000 0.02833101 + atom 5 type 1 force = -0.00327155 -0.00327155 0.03222864 + atom 6 type 1 force = -0.00327155 0.00327155 0.03222864 + atom 7 type 1 force = 0.00219487 0.00000000 0.02833101 + atom 8 type 1 force = 0.00327155 -0.00327155 0.03222864 + atom 9 type 1 force = 0.00327155 0.00327155 0.03222864 + atom 10 type 1 force = -0.00499251 -0.00499251 -0.02783155 + atom 11 type 1 force = -0.00443895 0.00000000 -0.02284672 + atom 12 type 1 force = -0.00499251 0.00499251 -0.02783155 + atom 13 type 1 force = 0.00000000 -0.00443895 -0.02284672 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00869329 + atom 15 type 1 force = -0.00000000 0.00443895 -0.02284672 + atom 16 type 1 force = 0.00499251 -0.00499251 -0.02783155 + atom 17 type 1 force = 0.00443895 0.00000000 -0.02284672 + atom 18 type 1 force = 0.00499251 0.00499251 -0.02783155 + atom 19 type 1 force = 0.00000000 0.00000000 0.00652689 + atom 20 type 1 force = -0.00000000 -0.00083977 -0.01960159 + atom 21 type 1 force = 0.00000000 0.00083977 -0.01960159 + atom 22 type 1 force = -0.00083977 0.00000000 -0.01960159 + atom 23 type 1 force = 0.01992273 0.01992273 0.00557575 + atom 24 type 1 force = 0.01992273 -0.01992273 0.00557575 + atom 25 type 1 force = 0.00083977 -0.00000000 -0.01960159 + atom 26 type 1 force = -0.01992273 0.01992273 0.00557575 + atom 27 type 1 force = -0.01992273 -0.01992273 0.00557575 + atom 28 type 1 force = -0.00115782 -0.00115782 -0.00053336 + atom 29 type 1 force = -0.00698908 0.00000000 0.00815935 + atom 30 type 1 force = -0.00115782 0.00115782 -0.00053336 + atom 31 type 1 force = 0.00000000 -0.00698908 0.00815935 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00938816 + atom 33 type 1 force = 0.00000000 0.00698908 0.00815935 + atom 34 type 1 force = 0.00115782 -0.00115782 -0.00053336 + atom 35 type 1 force = 0.00698908 0.00000000 0.00815935 + atom 36 type 1 force = 0.00115782 0.00115782 -0.00053336 + atom 37 type 2 force = 0.00000000 0.00000000 -0.02744687 + + Total force = 0.078721 Total SCF correction = 0.000036 + Energy error = 7.7E-03 Ry + Gradient error = 2.7E-02 Ry/Bohr + + number of scf cycles = 10 + number of bfgs steps = 9 + + energy old = -1462.5637259847 Ry + energy new = -1462.5714386469 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2317628294 bohr + new conv_thr = 0.0000000274 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999928 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999928 0.7071067670 0 0 0 +Al 2.4999999928 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999928 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999928 2.4999999928 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3659490259 +Al 0.0000000000 1.0007100931 1.3816346634 +Al 0.0000000000 1.9992898983 1.3816346634 +Al 1.0007100931 0.0000000000 1.3816346634 +Al 0.9833778770 0.9833778770 1.3600300639 +Al 0.9833778770 2.0166221143 1.3600300639 +Al 1.9992898983 -0.0000000000 1.3816346634 +Al 2.0166221143 0.9833778770 1.3600300639 +Al 2.0166221143 2.0166221143 1.3600300639 +Al 0.4986410416 0.4986410416 1.9865116265 +Al 0.5195464540 1.4999999957 1.9815549978 +Al 0.4986410416 2.5013589498 1.9865116265 +Al 1.4999999957 0.5195464540 1.9815549978 +Al 1.4999999957 1.4999999957 1.9636652563 +Al 1.4999999957 2.4804535374 1.9815549978 +Al 2.5013589498 0.4986410416 1.9865116265 +Al 2.4804535374 1.4999999957 1.9815549978 +Al 2.5013589498 2.5013589498 1.9865116265 +O 1.4999999992 1.4999999992 2.5537545345 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.676E-04 0.000E+00 + + total cpu time spent up to now is 1025.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 2 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 1.013E-03 0.000E+00 + + total cpu time spent up to now is 1034.6 secs + + total energy = -1462.57499136 Ry + estimated scf accuracy < 0.13370691 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.17E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.663E-03 0.000E+00 + + total cpu time spent up to now is 1039.8 secs + + total energy = -1462.57419602 Ry + estimated scf accuracy < 0.02494286 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.19E-05, avg # of iterations = 2.0 + + negative rho (up, down): 2.033E-03 0.000E+00 + + total cpu time spent up to now is 1045.1 secs + + total energy = -1462.57642980 Ry + estimated scf accuracy < 0.00083873 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.36E-07, avg # of iterations = 13.0 + + negative rho (up, down): 1.872E-03 0.000E+00 + + total cpu time spent up to now is 1051.9 secs + + total energy = -1462.57775663 Ry + estimated scf accuracy < 0.00597851 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.36E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.804E-03 0.000E+00 + + total cpu time spent up to now is 1057.0 secs + + total energy = -1462.57772371 Ry + estimated scf accuracy < 0.00384169 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.36E-07, avg # of iterations = 1.0 + + negative rho (up, down): 8.823E-04 0.000E+00 + + total cpu time spent up to now is 1062.2 secs + + total energy = -1462.57697805 Ry + estimated scf accuracy < 0.00330630 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.36E-07, avg # of iterations = 8.0 + + negative rho (up, down): 9.095E-04 0.000E+00 + + total cpu time spent up to now is 1067.8 secs + + total energy = -1462.57757926 Ry + estimated scf accuracy < 0.00110937 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.36E-07, avg # of iterations = 1.0 + + negative rho (up, down): 1.068E-03 0.000E+00 + + total cpu time spent up to now is 1074.6 secs + + total energy = -1462.57743762 Ry + estimated scf accuracy < 0.00081873 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.18E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.050E-03 0.000E+00 + + total cpu time spent up to now is 1084.5 secs + + total energy = -1462.57750536 Ry + estimated scf accuracy < 0.00000723 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.34E-09, avg # of iterations = 17.0 + + negative rho (up, down): 9.369E-04 0.000E+00 + + total cpu time spent up to now is 1100.3 secs + + total energy = -1462.57752327 Ry + estimated scf accuracy < 0.00033919 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.34E-09, avg # of iterations = 7.0 + + negative rho (up, down): 7.561E-04 0.000E+00 + + total cpu time spent up to now is 1110.0 secs + + total energy = -1462.57750405 Ry + estimated scf accuracy < 0.00013771 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.34E-09, avg # of iterations = 14.0 + + negative rho (up, down): 7.413E-04 0.000E+00 + + total cpu time spent up to now is 1121.3 secs + + total energy = -1462.57751711 Ry + estimated scf accuracy < 0.00000654 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.74E-09, avg # of iterations = 1.0 + + negative rho (up, down): 6.639E-04 0.000E+00 + + total cpu time spent up to now is 1129.9 secs + + total energy = -1462.57751653 Ry + estimated scf accuracy < 0.00000386 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.39E-09, avg # of iterations = 2.0 + + negative rho (up, down): 6.534E-04 0.000E+00 + + total cpu time spent up to now is 1140.4 secs + + total energy = -1462.57751682 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.55E-11, avg # of iterations = 17.0 + + negative rho (up, down): 6.477E-04 0.000E+00 + + total cpu time spent up to now is 1153.4 secs + + total energy = -1462.57751690 Ry + estimated scf accuracy < 0.00000079 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.55E-11, avg # of iterations = 2.0 + + negative rho (up, down): 6.063E-04 0.000E+00 + + total cpu time spent up to now is 1162.4 secs + + total energy = -1462.57751686 Ry + estimated scf accuracy < 0.00000038 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.55E-11, avg # of iterations = 8.0 + + negative rho (up, down): 6.036E-04 0.000E+00 + + total cpu time spent up to now is 1172.6 secs + + total energy = -1462.57751692 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.55E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.967E-04 0.000E+00 + + total cpu time spent up to now is 1181.4 secs + + total energy = -1462.57751692 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.55E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.773E-04 0.000E+00 + + total cpu time spent up to now is 1188.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.6447 -10.9111 -9.3723 -8.9684 -8.9684 -8.9086 -8.8221 -7.4283 + -7.4283 -7.3959 -7.3502 -7.0574 -7.0323 -6.9533 -6.9533 -6.8502 + -5.4948 -5.4698 -5.4698 -5.4061 -5.1678 -5.1678 -5.0911 -5.0131 + -3.9555 -3.2837 -3.2837 -3.2661 -3.2179 -3.1444 -3.1444 -3.1115 + -3.0888 -2.4692 -2.3123 -2.3123 -2.0595 -1.9456 -1.8752 -1.8752 + -1.8154 -1.8096 -1.7055 -1.7055 -1.6189 -1.5891 -1.4071 -1.4071 + -1.1389 -0.6216 -0.5240 -0.5240 -0.4656 -0.4601 -0.4005 -0.3345 + -0.3345 -0.0256 0.0389 0.0389 0.1145 0.2617 0.3297 0.3297 + 0.6224 0.6434 0.8022 0.8022 + + the Fermi energy is -0.1010 ev + +! total energy = -1462.57751692 Ry + total all-electron energy = -17632.564546 Ry + estimated scf accuracy < 0.00000002 Ry + smearing contrib. (-TS) = -0.08060618 Ry + internal energy E=F+TS = -1462.49691074 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1783.63804853 Ry + hartree contribution = 921.58647279 Ry + xc contribution = -99.78070433 Ry + ewald contribution = 757.44664961 Ry + one-center paw contrib. = -1258.11128028 Ry + + convergence has been achieved in 19 iterations + + negative rho (up, down): 5.773E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02605452 + atom 2 type 1 force = 0.00000000 -0.00183583 0.02716225 + atom 3 type 1 force = 0.00000000 0.00183583 0.02716225 + atom 4 type 1 force = -0.00183583 0.00000000 0.02716225 + atom 5 type 1 force = -0.00283241 -0.00283241 0.03066694 + atom 6 type 1 force = -0.00283241 0.00283241 0.03066694 + atom 7 type 1 force = 0.00183583 -0.00000000 0.02716225 + atom 8 type 1 force = 0.00283241 -0.00283241 0.03066694 + atom 9 type 1 force = 0.00283241 0.00283241 0.03066694 + atom 10 type 1 force = -0.00298744 -0.00298744 -0.01982507 + atom 11 type 1 force = -0.00177804 0.00000000 -0.01860688 + atom 12 type 1 force = -0.00298744 0.00298744 -0.01982507 + atom 13 type 1 force = -0.00000000 -0.00177804 -0.01860688 + atom 14 type 1 force = 0.00000000 0.00000000 -0.00796687 + atom 15 type 1 force = -0.00000000 0.00177804 -0.01860688 + atom 16 type 1 force = 0.00298744 -0.00298744 -0.01982507 + atom 17 type 1 force = 0.00177804 0.00000000 -0.01860688 + atom 18 type 1 force = 0.00298744 0.00298744 -0.01982507 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00372247 + atom 20 type 1 force = -0.00000000 -0.00057023 -0.01329449 + atom 21 type 1 force = -0.00000000 0.00057023 -0.01329449 + atom 22 type 1 force = -0.00057023 0.00000000 -0.01329449 + atom 23 type 1 force = 0.01096390 0.01096390 -0.00022838 + atom 24 type 1 force = 0.01096390 -0.01096390 -0.00022838 + atom 25 type 1 force = 0.00057023 -0.00000000 -0.01329449 + atom 26 type 1 force = -0.01096390 0.01096390 -0.00022838 + atom 27 type 1 force = -0.01096390 -0.01096390 -0.00022838 + atom 28 type 1 force = 0.00009206 0.00009206 -0.00426765 + atom 29 type 1 force = -0.00556810 0.00000000 0.00148808 + atom 30 type 1 force = 0.00009206 -0.00009206 -0.00426765 + atom 31 type 1 force = 0.00000000 -0.00556810 0.00148808 + atom 32 type 1 force = 0.00000000 0.00000000 -0.01194911 + atom 33 type 1 force = -0.00000000 0.00556810 0.00148808 + atom 34 type 1 force = -0.00009206 0.00009206 -0.00426765 + atom 35 type 1 force = 0.00556810 -0.00000000 0.00148808 + atom 36 type 1 force = -0.00009206 -0.00009206 -0.00426765 + atom 37 type 2 force = 0.00000000 0.00000000 -0.01479529 + + Total force = 0.047450 Total SCF correction = 0.000186 + Energy error = 6.1E-03 Ry + Gradient error = 1.5E-02 Ry/Bohr + + number of scf cycles = 11 + number of bfgs steps = 10 + + energy old = -1462.5714386469 Ry + energy new = -1462.5775169181 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.4621168906 bohr + new conv_thr = 0.0000000148 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067669 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067669 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067669 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067669 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067669 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067669 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067669 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067669 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067669 0 0 0 +Al 0.0000000000 0.0000000000 1.3065236075 +Al 0.0000000000 0.9996270988 1.3146507322 +Al 0.0000000000 2.0003728924 1.3146507322 +Al 0.9996270988 0.0000000000 1.3146507322 +Al 1.0053650805 1.0053650805 1.3126987811 +Al 1.0053650805 1.9946349107 1.3126987811 +Al 2.0003728924 -0.0000000000 1.3146507322 +Al 1.9946349107 1.0053650805 1.3126987811 +Al 1.9946349107 1.9946349107 1.3126987811 +Al 0.4967050889 0.4967050889 1.9049991902 +Al 0.5231879401 1.4999999957 1.8959665818 +Al 0.4967050889 2.5032949024 1.9049991902 +Al 1.4999999957 0.5231879401 1.8959665818 +Al 1.4999999957 1.4999999957 1.9077629202 +Al 1.4999999957 2.4768120512 1.8959665818 +Al 2.5032949024 0.4967050889 1.9049991902 +Al 2.4768120512 1.4999999957 1.8959665818 +Al 2.5032949024 2.5032949024 1.9049991902 +O 1.4999999992 1.4999999992 2.4941497274 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 3.290E-03 0.000E+00 + + total cpu time spent up to now is 1198.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 3 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 3.840E-04 0.000E+00 + + total cpu time spent up to now is 1216.9 secs + + total energy = -1462.58689576 Ry + estimated scf accuracy < 0.60782871 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.33E-04, avg # of iterations = 1.0 + + negative rho (up, down): 3.424E-05 0.000E+00 + + total cpu time spent up to now is 1226.5 secs + + total energy = -1462.57308531 Ry + estimated scf accuracy < 0.16312451 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-04, avg # of iterations = 2.0 + + negative rho (up, down): 5.849E-06 0.000E+00 + + total cpu time spent up to now is 1236.8 secs + + total energy = -1462.58814108 Ry + estimated scf accuracy < 0.00500357 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 4.39E-06, avg # of iterations = 20.0 + + negative rho (up, down): 6.807E-06 0.000E+00 + + total cpu time spent up to now is 1252.5 secs + + total energy = -1462.59438129 Ry + estimated scf accuracy < 0.01527774 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.39E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.278E-05 0.000E+00 + + total cpu time spent up to now is 1262.7 secs + + total energy = -1462.59181723 Ry + estimated scf accuracy < 0.00985185 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.39E-06, avg # of iterations = 3.0 + + negative rho (up, down): 2.548E-05 0.000E+00 + + total cpu time spent up to now is 1271.7 secs + + total energy = -1462.59369962 Ry + estimated scf accuracy < 0.00269955 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.37E-06, avg # of iterations = 1.0 + + negative rho (up, down): 2.324E-05 0.000E+00 + + total cpu time spent up to now is 1281.8 secs + + total energy = -1462.59357485 Ry + estimated scf accuracy < 0.00147518 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.29E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.403E-05 0.000E+00 + + total cpu time spent up to now is 1291.0 secs + + total energy = -1462.59358535 Ry + estimated scf accuracy < 0.00043504 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.82E-07, avg # of iterations = 5.0 + + negative rho (up, down): 6.100E-05 0.000E+00 + + total cpu time spent up to now is 1302.1 secs + + total energy = -1462.59360215 Ry + estimated scf accuracy < 0.00011354 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.96E-08, avg # of iterations = 5.0 + + negative rho (up, down): 6.412E-05 0.000E+00 + + total cpu time spent up to now is 1312.2 secs + + total energy = -1462.59363079 Ry + estimated scf accuracy < 0.00013281 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.96E-08, avg # of iterations = 2.0 + + negative rho (up, down): 1.493E-04 0.000E+00 + + total cpu time spent up to now is 1321.4 secs + + total energy = -1462.59364636 Ry + estimated scf accuracy < 0.00000858 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.53E-09, avg # of iterations = 14.0 + + negative rho (up, down): 2.780E-04 0.000E+00 + + total cpu time spent up to now is 1334.0 secs + + total energy = -1462.59364059 Ry + estimated scf accuracy < 0.00039182 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.53E-09, avg # of iterations = 8.0 + + negative rho (up, down): 2.908E-04 0.000E+00 + + total cpu time spent up to now is 1345.6 secs + + total energy = -1462.59365699 Ry + estimated scf accuracy < 0.00003445 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.53E-09, avg # of iterations = 2.0 + + negative rho (up, down): 3.717E-04 0.000E+00 + + total cpu time spent up to now is 1355.6 secs + + total energy = -1462.59365737 Ry + estimated scf accuracy < 0.00001979 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.53E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.840E-04 0.000E+00 + + total cpu time spent up to now is 1366.8 secs + + total energy = -1462.59365686 Ry + estimated scf accuracy < 0.00001019 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.53E-09, avg # of iterations = 4.0 + + negative rho (up, down): 5.093E-04 0.000E+00 + + total cpu time spent up to now is 1375.6 secs + + total energy = -1462.59365774 Ry + estimated scf accuracy < 0.00000126 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.11E-09, avg # of iterations = 11.0 + + negative rho (up, down): 5.288E-04 0.000E+00 + + total cpu time spent up to now is 1386.2 secs + + total energy = -1462.59365826 Ry + estimated scf accuracy < 0.00000040 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.50E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.600E-04 0.000E+00 + + total cpu time spent up to now is 1396.8 secs + + total energy = -1462.59365833 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.06E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.835E-04 0.000E+00 + + total cpu time spent up to now is 1406.9 secs + + total energy = -1462.59365834 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.59E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.856E-04 0.000E+00 + + total cpu time spent up to now is 1420.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.4691 -11.2048 -9.4030 -9.2314 -9.2208 -9.2207 -9.1895 -7.4570 + -7.4569 -7.4334 -7.4066 -7.2858 -7.2857 -7.2362 -7.2254 -7.0312 + -5.5246 -5.5245 -5.4988 -5.4573 -5.1509 -5.1508 -5.0824 -5.0759 + -3.8279 -3.4926 -3.4525 -3.4524 -3.4053 -3.2813 -3.2812 -3.2169 + -3.2084 -2.3659 -2.2722 -2.2721 -2.1785 -2.1691 -2.1266 -2.1265 + -1.9182 -1.7638 -1.7109 -1.7108 -1.6937 -1.4907 -1.3516 -1.3513 + -0.9814 -0.8331 -0.8189 -0.7522 -0.7521 -0.4748 -0.4487 -0.4232 + -0.4232 0.0472 0.1506 0.1506 0.2026 0.4677 0.4678 0.4906 + 0.6190 0.6770 0.8454 0.8626 + + the Fermi energy is -0.1563 ev + +! total energy = -1462.59365835 Ry + total all-electron energy = -17632.580688 Ry + estimated scf accuracy < 9.4E-09 Ry + smearing contrib. (-TS) = 0.00244944 Ry + internal energy E=F+TS = -1462.59610778 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1861.45497773 Ry + hartree contribution = 960.54231265 Ry + xc contribution = -100.45146353 Ry + ewald contribution = 797.02338908 Ry + one-center paw contrib. = -1258.25536825 Ry + + convergence has been achieved in 20 iterations + + negative rho (up, down): 5.856E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02719122 + atom 2 type 1 force = 0.00000000 -0.00236758 0.02824165 + atom 3 type 1 force = 0.00000000 0.00236758 0.02824165 + atom 4 type 1 force = -0.00236758 0.00000000 0.02824165 + atom 5 type 1 force = -0.00340459 -0.00340459 0.03326416 + atom 6 type 1 force = -0.00340459 0.00340459 0.03326416 + atom 7 type 1 force = 0.00236758 0.00000000 0.02824165 + atom 8 type 1 force = 0.00340459 -0.00340459 0.03326416 + atom 9 type 1 force = 0.00340459 0.00340459 0.03326416 + atom 10 type 1 force = -0.00165430 -0.00165430 -0.03241539 + atom 11 type 1 force = -0.00168321 -0.00000000 -0.03344567 + atom 12 type 1 force = -0.00165430 0.00165430 -0.03241539 + atom 13 type 1 force = 0.00000000 -0.00168321 -0.03344567 + atom 14 type 1 force = 0.00000000 0.00000000 -0.03702573 + atom 15 type 1 force = -0.00000000 0.00168321 -0.03344567 + atom 16 type 1 force = 0.00165430 -0.00165430 -0.03241539 + atom 17 type 1 force = 0.00168321 0.00000000 -0.03344567 + atom 18 type 1 force = 0.00165430 0.00165430 -0.03241539 + atom 19 type 1 force = 0.00000000 0.00000000 0.00143161 + atom 20 type 1 force = 0.00000000 0.00117697 0.00126712 + atom 21 type 1 force = 0.00000000 -0.00117697 0.00126712 + atom 22 type 1 force = 0.00117697 0.00000000 0.00126712 + atom 23 type 1 force = -0.00550938 -0.00550938 -0.00315039 + atom 24 type 1 force = -0.00550938 0.00550938 -0.00315039 + atom 25 type 1 force = -0.00117697 0.00000000 0.00126712 + atom 26 type 1 force = 0.00550938 -0.00550938 -0.00315039 + atom 27 type 1 force = 0.00550938 0.00550938 -0.00315039 + atom 28 type 1 force = 0.00334095 0.00334095 -0.00468788 + atom 29 type 1 force = -0.01354788 0.00000000 0.01317631 + atom 30 type 1 force = 0.00334095 -0.00334095 -0.00468788 + atom 31 type 1 force = -0.00000000 -0.01354788 0.01317631 + atom 32 type 1 force = 0.00000000 0.00000000 0.00907708 + atom 33 type 1 force = 0.00000000 0.01354788 0.01317631 + atom 34 type 1 force = -0.00334095 0.00334095 -0.00468788 + atom 35 type 1 force = 0.01354788 0.00000000 0.01317631 + atom 36 type 1 force = -0.00334095 -0.00334095 -0.00468788 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00967382 + + Total force = 0.045589 Total SCF correction = 0.000111 + Energy error = 1.6E-02 Ry + Gradient error = 1.4E-02 Ry/Bohr + + number of scf cycles = 12 + number of bfgs steps = 11 + + energy old = -1462.5775169181 Ry + energy new = -1462.5936583464 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.2188708456 bohr + new conv_thr = 0.0000000135 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3319509601 +Al 0.0000000000 0.9999403772 1.3363377939 +Al 0.0000000000 2.0000596141 1.3363377939 +Al 0.9999403772 0.0000000000 1.3363377939 +Al 1.0018539212 1.0018539212 1.3334223741 +Al 1.0018539212 1.9981460700 1.3334223741 +Al 2.0000596141 -0.0000000000 1.3363377939 +Al 1.9981460700 1.0018539212 1.3334223741 +Al 1.9981460700 1.9981460700 1.3334223741 +Al 0.4978535210 0.4978535210 1.9380834487 +Al 0.5170871503 1.4999999957 1.9360789145 +Al 0.4978535210 2.5021464704 1.9380834487 +Al 1.4999999957 0.5170871503 1.9360789145 +Al 1.4999999957 1.4999999957 1.9256073397 +Al 1.4999999957 2.4829128410 1.9360789145 +Al 2.5021464704 0.4978535210 1.9380834487 +Al 2.4829128410 1.4999999957 1.9360789145 +Al 2.5021464704 2.5021464704 1.9380834487 +O 1.4999999992 1.4999999992 2.5113500942 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.234E-04 0.000E+00 + + total cpu time spent up to now is 1430.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + c_bands: 1 eigenvalues not converged + ethr = 1.00E-06, avg # of iterations = 20.0 + + negative rho (up, down): 9.170E-04 0.000E+00 + + total cpu time spent up to now is 1447.9 secs + + total energy = -1462.59505640 Ry + estimated scf accuracy < 0.11858442 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-04, avg # of iterations = 1.0 + + negative rho (up, down): 1.577E-03 0.000E+00 + + total cpu time spent up to now is 1459.5 secs + + total energy = -1462.59424194 Ry + estimated scf accuracy < 0.02222146 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.95E-05, avg # of iterations = 2.0 + + negative rho (up, down): 1.999E-03 0.000E+00 + + total cpu time spent up to now is 1470.2 secs + + total energy = -1462.59638815 Ry + estimated scf accuracy < 0.00063343 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-07, avg # of iterations = 12.0 + + negative rho (up, down): 1.889E-03 0.000E+00 + + total cpu time spent up to now is 1486.9 secs + + total energy = -1462.59752311 Ry + estimated scf accuracy < 0.00412350 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-07, avg # of iterations = 2.0 + + negative rho (up, down): 1.314E-03 0.000E+00 + + total cpu time spent up to now is 1498.4 secs + + total energy = -1462.59712179 Ry + estimated scf accuracy < 0.00252303 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.56E-07, avg # of iterations = 4.0 + + negative rho (up, down): 1.126E-03 0.000E+00 + + total cpu time spent up to now is 1511.6 secs + + total energy = -1462.59733527 Ry + estimated scf accuracy < 0.00003056 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.68E-08, avg # of iterations = 11.0 + + negative rho (up, down): 1.058E-03 0.000E+00 + + total cpu time spent up to now is 1522.3 secs + + total energy = -1462.59734872 Ry + estimated scf accuracy < 0.00003041 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.67E-08, avg # of iterations = 1.0 + + negative rho (up, down): 8.843E-04 0.000E+00 + + total cpu time spent up to now is 1531.2 secs + + total energy = -1462.59734038 Ry + estimated scf accuracy < 0.00002213 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.94E-08, avg # of iterations = 7.0 + + negative rho (up, down): 8.411E-04 0.000E+00 + + total cpu time spent up to now is 1544.3 secs + + total energy = -1462.59734594 Ry + estimated scf accuracy < 0.00002897 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.94E-08, avg # of iterations = 1.0 + + negative rho (up, down): 7.372E-04 0.000E+00 + + total cpu time spent up to now is 1554.6 secs + + total energy = -1462.59734308 Ry + estimated scf accuracy < 0.00001324 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.16E-08, avg # of iterations = 5.0 + + negative rho (up, down): 6.744E-04 0.000E+00 + + total cpu time spent up to now is 1567.6 secs + + total energy = -1462.59734562 Ry + estimated scf accuracy < 0.00000299 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.62E-09, avg # of iterations = 8.0 + + negative rho (up, down): 6.773E-04 0.000E+00 + + total cpu time spent up to now is 1578.0 secs + + total energy = -1462.59734554 Ry + estimated scf accuracy < 0.00000736 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.62E-09, avg # of iterations = 1.0 + + negative rho (up, down): 6.521E-04 0.000E+00 + + total cpu time spent up to now is 1589.6 secs + + total energy = -1462.59734511 Ry + estimated scf accuracy < 0.00000392 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.62E-09, avg # of iterations = 2.0 + + negative rho (up, down): 6.274E-04 0.000E+00 + + total cpu time spent up to now is 1600.1 secs + + total energy = -1462.59734535 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.90E-10, avg # of iterations = 6.0 + + negative rho (up, down): 6.160E-04 0.000E+00 + + total cpu time spent up to now is 1612.6 secs + + total energy = -1462.59734541 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.94E-11, avg # of iterations = 5.0 + + negative rho (up, down): 6.083E-04 0.000E+00 + + total cpu time spent up to now is 1625.8 secs + + total energy = -1462.59734542 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.45E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.856E-04 0.000E+00 + + total cpu time spent up to now is 1635.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5616 -11.0632 -9.3715 -9.0830 -9.0828 -9.0703 -9.0547 -7.4223 + -7.4222 -7.3883 -7.3879 -7.1327 -7.1325 -7.1118 -7.0867 -7.0209 + -5.4868 -5.4866 -5.4684 -5.4316 -5.1468 -5.1467 -5.0937 -5.0498 + -3.8716 -3.3277 -3.3276 -3.3164 -3.2869 -3.2532 -3.2530 -3.2156 + -3.1999 -2.4053 -2.2402 -2.2400 -2.0495 -2.0494 -2.0236 -2.0157 + -1.9796 -1.7696 -1.6953 -1.6952 -1.6578 -1.5316 -1.3761 -1.3757 + -1.0445 -0.6944 -0.6896 -0.6303 -0.6302 -0.4428 -0.4180 -0.3797 + -0.3796 0.0208 0.1126 0.1127 0.1624 0.3777 0.4219 0.4219 + 0.6244 0.6555 0.8397 0.8432 + + the Fermi energy is -0.1215 ev + +! total energy = -1462.59734543 Ry + total all-electron energy = -17632.584375 Ry + estimated scf accuracy < 0.00000001 Ry + smearing contrib. (-TS) = -0.03652632 Ry + internal energy E=F+TS = -1462.56081911 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1830.23440151 Ry + hartree contribution = 944.95099836 Ry + xc contribution = -100.15497619 Ry + ewald contribution = 781.06431691 Ry + one-center paw contrib. = -1258.18675669 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 5.856E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02737373 + atom 2 type 1 force = -0.00000000 -0.00219957 0.02797277 + atom 3 type 1 force = 0.00000000 0.00219957 0.02797277 + atom 4 type 1 force = -0.00219957 0.00000000 0.02797277 + atom 5 type 1 force = -0.00302662 -0.00302662 0.03247524 + atom 6 type 1 force = -0.00302662 0.00302662 0.03247524 + atom 7 type 1 force = 0.00219957 -0.00000000 0.02797277 + atom 8 type 1 force = 0.00302662 -0.00302662 0.03247524 + atom 9 type 1 force = 0.00302662 0.00302662 0.03247524 + atom 10 type 1 force = -0.00213027 -0.00213027 -0.02552037 + atom 11 type 1 force = -0.00105750 0.00000000 -0.02676823 + atom 12 type 1 force = -0.00213027 0.00213027 -0.02552037 + atom 13 type 1 force = -0.00000000 -0.00105750 -0.02676823 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02536556 + atom 15 type 1 force = 0.00000000 0.00105750 -0.02676823 + atom 16 type 1 force = 0.00213027 -0.00213027 -0.02552037 + atom 17 type 1 force = 0.00105750 0.00000000 -0.02676823 + atom 18 type 1 force = 0.00213027 0.00213027 -0.02552037 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00272715 + atom 20 type 1 force = 0.00000000 0.00099194 -0.00178795 + atom 21 type 1 force = 0.00000000 -0.00099194 -0.00178795 + atom 22 type 1 force = 0.00099194 0.00000000 -0.00178795 + atom 23 type 1 force = -0.00307158 -0.00307158 -0.00282670 + atom 24 type 1 force = -0.00307158 0.00307158 -0.00282670 + atom 25 type 1 force = -0.00099194 0.00000000 -0.00178795 + atom 26 type 1 force = 0.00307158 -0.00307158 -0.00282670 + atom 27 type 1 force = 0.00307158 0.00307158 -0.00282670 + atom 28 type 1 force = 0.00207432 0.00207432 -0.00694604 + atom 29 type 1 force = -0.00839750 0.00000000 0.00466784 + atom 30 type 1 force = 0.00207432 -0.00207432 -0.00694604 + atom 31 type 1 force = 0.00000000 -0.00839750 0.00466784 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00091655 + atom 33 type 1 force = 0.00000000 0.00839750 0.00466784 + atom 34 type 1 force = -0.00207432 0.00207432 -0.00694604 + atom 35 type 1 force = 0.00839750 0.00000000 0.00466784 + atom 36 type 1 force = -0.00207432 -0.00207432 -0.00694604 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00343069 + + Total force = 0.027219 Total SCF correction = 0.000116 + Energy error = 3.7E-03 Ry + Gradient error = 8.4E-03 Ry/Bohr + + number of scf cycles = 13 + number of bfgs steps = 12 + + energy old = -1462.5936583464 Ry + energy new = -1462.5973454317 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0487791775 bohr + new conv_thr = 0.0000000084 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3254564916 +Al 0.0000000000 1.0000758724 1.3303156223 +Al 0.0000000000 1.9999241189 1.3303156223 +Al 1.0000758724 0.0000000000 1.3303156223 +Al 1.0024492791 1.0024492791 1.3278991481 +Al 1.0024492791 1.9975507121 1.3278991481 +Al 1.9999241189 -0.0000000000 1.3303156223 +Al 1.9975507121 1.0024492791 1.3278991481 +Al 1.9975507121 1.9975507121 1.3278991481 +Al 0.4981231294 0.4981231294 1.9290489528 +Al 0.5160426434 1.4999999957 1.9286554750 +Al 0.4981231294 2.5018768619 1.9290489528 +Al 1.4999999957 0.5160426434 1.9286554750 +Al 1.4999999957 1.4999999957 1.9211586310 +Al 1.4999999957 2.4839573479 1.9286554750 +Al 2.5018768619 0.4981231294 1.9290489528 +Al 2.4839573479 1.4999999957 1.9286554750 +Al 2.5018768619 2.5018768619 1.9290489528 +O 1.4999999992 1.4999999992 2.5060126586 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 6.026E-04 0.000E+00 + + total cpu time spent up to now is 1645.7 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 14.0 + + negative rho (up, down): 5.209E-04 0.000E+00 + + total cpu time spent up to now is 1659.3 secs + + total energy = -1462.59854162 Ry + estimated scf accuracy < 0.00622518 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.46E-06, avg # of iterations = 1.0 + + negative rho (up, down): 4.122E-04 0.000E+00 + + total cpu time spent up to now is 1669.1 secs + + total energy = -1462.59833492 Ry + estimated scf accuracy < 0.00163252 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.43E-06, avg # of iterations = 2.0 + + negative rho (up, down): 3.939E-04 0.000E+00 + + total cpu time spent up to now is 1676.6 secs + + total energy = -1462.59857141 Ry + estimated scf accuracy < 0.00002168 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.90E-08, avg # of iterations = 12.0 + + negative rho (up, down): 4.012E-04 0.000E+00 + + total cpu time spent up to now is 1683.5 secs + + total energy = -1462.59861594 Ry + estimated scf accuracy < 0.00013121 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.90E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.407E-04 0.000E+00 + + total cpu time spent up to now is 1688.9 secs + + total energy = -1462.59859968 Ry + estimated scf accuracy < 0.00006253 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.90E-08, avg # of iterations = 5.0 + + negative rho (up, down): 4.444E-04 0.000E+00 + + total cpu time spent up to now is 1694.9 secs + + total energy = -1462.59861338 Ry + estimated scf accuracy < 0.00001561 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.37E-08, avg # of iterations = 1.0 + + negative rho (up, down): 4.610E-04 0.000E+00 + + total cpu time spent up to now is 1700.3 secs + + total energy = -1462.59861189 Ry + estimated scf accuracy < 0.00001144 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.745E-04 0.000E+00 + + total cpu time spent up to now is 1706.0 secs + + total energy = -1462.59861218 Ry + estimated scf accuracy < 0.00000185 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.62E-09, avg # of iterations = 4.0 + + negative rho (up, down): 4.902E-04 0.000E+00 + + total cpu time spent up to now is 1711.7 secs + + total energy = -1462.59861252 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.41E-11, avg # of iterations = 15.0 + + negative rho (up, down): 5.123E-04 0.000E+00 + + total cpu time spent up to now is 1718.7 secs + + total energy = -1462.59861259 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.41E-11, avg # of iterations = 3.0 + + negative rho (up, down): 5.482E-04 0.000E+00 + + total cpu time spent up to now is 1724.4 secs + + total energy = -1462.59861261 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.18E-11, avg # of iterations = 3.0 + + negative rho (up, down): 5.640E-04 0.000E+00 + + total cpu time spent up to now is 1730.2 secs + + total energy = -1462.59861262 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.84E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.862E-04 0.000E+00 + + total cpu time spent up to now is 1734.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5493 -11.0932 -9.3757 -9.1124 -9.1122 -9.1005 -9.0863 -7.4259 + -7.4258 -7.3941 -7.3910 -7.1633 -7.1632 -7.1412 -7.1180 -7.0218 + -5.4903 -5.4901 -5.4728 -5.4364 -5.1467 -5.1467 -5.0976 -5.0498 + -3.8603 -3.3492 -3.3476 -3.3474 -3.3127 -3.2645 -3.2643 -3.2156 + -3.2088 -2.3941 -2.2367 -2.2364 -2.0722 -2.0720 -2.0561 -2.0525 + -1.9717 -1.7663 -1.6956 -1.6955 -1.6617 -1.5196 -1.3728 -1.3724 + -1.0344 -0.7209 -0.7182 -0.6561 -0.6560 -0.4482 -0.4247 -0.3829 + -0.3828 0.0294 0.1232 0.1233 0.1728 0.3941 0.4334 0.4334 + 0.6247 0.6583 0.8438 0.8494 + + the Fermi energy is -0.1269 ev + +! total energy = -1462.59861262 Ry + total all-electron energy = -17632.585642 Ry + estimated scf accuracy < 6.5E-09 Ry + smearing contrib. (-TS) = -0.02817952 Ry + internal energy E=F+TS = -1462.57043310 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1837.73937885 Ry + hartree contribution = 948.70659644 Ry + xc contribution = -100.22205385 Ry + ewald contribution = 784.88579571 Ry + one-center paw contrib. = -1258.20139255 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.862E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02744242 + atom 2 type 1 force = -0.00000000 -0.00227664 0.02808581 + atom 3 type 1 force = 0.00000000 0.00227664 0.02808581 + atom 4 type 1 force = -0.00227664 -0.00000000 0.02808581 + atom 5 type 1 force = -0.00310125 -0.00310125 0.03265665 + atom 6 type 1 force = -0.00310125 0.00310125 0.03265665 + atom 7 type 1 force = 0.00227664 0.00000000 0.02808581 + atom 8 type 1 force = 0.00310125 -0.00310125 0.03265665 + atom 9 type 1 force = 0.00310125 0.00310125 0.03265665 + atom 10 type 1 force = -0.00205007 -0.00205007 -0.02717648 + atom 11 type 1 force = -0.00106932 0.00000000 -0.02848622 + atom 12 type 1 force = -0.00205007 0.00205007 -0.02717648 + atom 13 type 1 force = 0.00000000 -0.00106932 -0.02848622 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02760141 + atom 15 type 1 force = -0.00000000 0.00106932 -0.02848622 + atom 16 type 1 force = 0.00205007 -0.00205007 -0.02717648 + atom 17 type 1 force = 0.00106932 -0.00000000 -0.02848622 + atom 18 type 1 force = 0.00205007 0.00205007 -0.02717648 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00155038 + atom 20 type 1 force = -0.00000000 0.00117835 -0.00102087 + atom 21 type 1 force = 0.00000000 -0.00117835 -0.00102087 + atom 22 type 1 force = 0.00117835 0.00000000 -0.00102087 + atom 23 type 1 force = -0.00318046 -0.00318046 -0.00162139 + atom 24 type 1 force = -0.00318046 0.00318046 -0.00162139 + atom 25 type 1 force = -0.00117835 0.00000000 -0.00102087 + atom 26 type 1 force = 0.00318046 -0.00318046 -0.00162139 + atom 27 type 1 force = 0.00318046 0.00318046 -0.00162139 + atom 28 type 1 force = 0.00199013 0.00199013 -0.00630830 + atom 29 type 1 force = -0.00789378 0.00000000 0.00516268 + atom 30 type 1 force = 0.00199013 -0.00199013 -0.00630830 + atom 31 type 1 force = 0.00000000 -0.00789378 0.00516268 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00224246 + atom 33 type 1 force = 0.00000000 0.00789378 0.00516268 + atom 34 type 1 force = -0.00199013 0.00199013 -0.00630830 + atom 35 type 1 force = 0.00789378 0.00000000 0.00516268 + atom 36 type 1 force = -0.00199013 -0.00199013 -0.00630830 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00121564 + + Total force = 0.025628 Total SCF correction = 0.000093 + Energy error = 1.3E-03 Ry + Gradient error = 7.9E-03 Ry/Bohr + + number of scf cycles = 14 + number of bfgs steps = 13 + + energy old = -1462.5973454317 Ry + energy new = -1462.5986126194 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0536570953 bohr + new conv_thr = 0.0000000079 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3220479202 +Al 0.0000000000 1.0005577155 1.3256539781 +Al 0.0000000000 1.9994422758 1.3256539781 +Al 1.0005577155 0.0000000000 1.3256539781 +Al 1.0024463132 1.0024463132 1.3245097789 +Al 1.0024463132 1.9975536780 1.3245097789 +Al 1.9994422758 -0.0000000000 1.3256539781 +Al 1.9975536780 1.0024463132 1.3245097789 +Al 1.9975536780 1.9975536780 1.3245097789 +Al 0.4990125326 0.4990125326 1.9191820083 +Al 0.5119794815 1.4999999957 1.9247480612 +Al 0.4990125326 2.5009874588 1.9191820083 +Al 1.4999999957 0.5119794815 1.9247480612 +Al 1.4999999957 1.4999999957 1.9154672688 +Al 1.4999999957 2.4880205098 1.9247480612 +Al 2.5009874588 0.4990125326 1.9191820083 +Al 2.4880205098 1.4999999957 1.9247480612 +Al 2.5009874588 2.5009874588 1.9191820083 +O 1.4999999992 1.4999999992 2.4992965060 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.994E-04 0.000E+00 + + total cpu time spent up to now is 1741.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 8.0 + + negative rho (up, down): 5.251E-04 0.000E+00 + + total cpu time spent up to now is 1748.4 secs + + total energy = -1462.60031098 Ry + estimated scf accuracy < 0.00322313 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.83E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.947E-04 0.000E+00 + + total cpu time spent up to now is 1753.7 secs + + total energy = -1462.60009832 Ry + estimated scf accuracy < 0.00107507 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.43E-07, avg # of iterations = 4.0 + + negative rho (up, down): 3.912E-04 0.000E+00 + + total cpu time spent up to now is 1759.4 secs + + total energy = -1462.60028563 Ry + estimated scf accuracy < 0.00008947 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.85E-08, avg # of iterations = 10.0 + + negative rho (up, down): 3.974E-04 0.000E+00 + + total cpu time spent up to now is 1765.5 secs + + total energy = -1462.60029535 Ry + estimated scf accuracy < 0.00003103 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.72E-08, avg # of iterations = 6.0 + + negative rho (up, down): 3.952E-04 0.000E+00 + + total cpu time spent up to now is 1771.3 secs + + total energy = -1462.60030021 Ry + estimated scf accuracy < 0.00001118 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.81E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.086E-04 0.000E+00 + + total cpu time spent up to now is 1776.9 secs + + total energy = -1462.60030140 Ry + estimated scf accuracy < 0.00000128 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.12E-09, avg # of iterations = 12.0 + + negative rho (up, down): 4.233E-04 0.000E+00 + + total cpu time spent up to now is 1783.3 secs + + total energy = -1462.60030184 Ry + estimated scf accuracy < 0.00000119 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.04E-09, avg # of iterations = 2.0 + + negative rho (up, down): 4.771E-04 0.000E+00 + + total cpu time spent up to now is 1788.8 secs + + total energy = -1462.60030191 Ry + estimated scf accuracy < 0.00000089 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.80E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.143E-04 0.000E+00 + + total cpu time spent up to now is 1794.5 secs + + total energy = -1462.60030207 Ry + estimated scf accuracy < 0.00000009 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.92E-11, avg # of iterations = 9.0 + + negative rho (up, down): 5.356E-04 0.000E+00 + + total cpu time spent up to now is 1800.7 secs + + total energy = -1462.60030207 Ry + estimated scf accuracy < 0.00000010 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.92E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.676E-04 0.000E+00 + + total cpu time spent up to now is 1806.2 secs + + total energy = -1462.60030209 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.23E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.720E-04 0.000E+00 + + total cpu time spent up to now is 1812.0 secs + + total energy = -1462.60030209 Ry + estimated scf accuracy < 8.7E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.67E-12, avg # of iterations = 6.0 + + negative rho (up, down): 5.873E-04 0.000E+00 + + total cpu time spent up to now is 1816.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5368 -11.1169 -9.3806 -9.1363 -9.1362 -9.1173 -9.1154 -7.4285 + -7.4285 -7.4063 -7.3893 -7.1842 -7.1841 -7.1696 -7.1455 -7.0171 + -5.4911 -5.4910 -5.4785 -5.4441 -5.1424 -5.1424 -5.1091 -5.0365 + -3.8490 -3.3679 -3.3647 -3.3646 -3.3414 -3.2666 -3.2665 -3.2155 + -3.2131 -2.3773 -2.2337 -2.2335 -2.0851 -2.0848 -2.0843 -2.0842 + -1.9736 -1.7651 -1.6941 -1.6940 -1.6627 -1.5048 -1.3678 -1.3674 + -1.0294 -0.7431 -0.7381 -0.6769 -0.6769 -0.4558 -0.4352 -0.3819 + -0.3818 0.0412 0.1353 0.1353 0.1839 0.3954 0.4454 0.4455 + 0.6327 0.6598 0.8507 0.8606 + + the Fermi energy is -0.1305 ev + +! total energy = -1462.60030209 Ry + total all-electron energy = -17632.587331 Ry + estimated scf accuracy < 3.7E-09 Ry + smearing contrib. (-TS) = -0.02083196 Ry + internal energy E=F+TS = -1462.57947013 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1844.37490358 Ry + hartree contribution = 952.03426471 Ry + xc contribution = -100.28171949 Ry + ewald contribution = 788.25718275 Ry + one-center paw contrib. = -1258.21429452 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.873E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02767030 + atom 2 type 1 force = 0.00000000 -0.00236244 0.02816778 + atom 3 type 1 force = -0.00000000 0.00236244 0.02816778 + atom 4 type 1 force = -0.00236244 -0.00000000 0.02816778 + atom 5 type 1 force = -0.00315561 -0.00315561 0.03279284 + atom 6 type 1 force = -0.00315561 0.00315561 0.03279284 + atom 7 type 1 force = 0.00236244 0.00000000 0.02816778 + atom 8 type 1 force = 0.00315561 -0.00315561 0.03279284 + atom 9 type 1 force = 0.00315561 0.00315561 0.03279284 + atom 10 type 1 force = -0.00208757 -0.00208757 -0.02834056 + atom 11 type 1 force = -0.00074106 -0.00000000 -0.02993292 + atom 12 type 1 force = -0.00208757 0.00208757 -0.02834056 + atom 13 type 1 force = 0.00000000 -0.00074106 -0.02993292 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02845067 + atom 15 type 1 force = 0.00000000 0.00074106 -0.02993292 + atom 16 type 1 force = 0.00208757 -0.00208757 -0.02834056 + atom 17 type 1 force = 0.00074106 0.00000000 -0.02993292 + atom 18 type 1 force = 0.00208757 0.00208757 -0.02834056 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00249667 + atom 20 type 1 force = -0.00000000 0.00155593 -0.00130106 + atom 21 type 1 force = 0.00000000 -0.00155593 -0.00130106 + atom 22 type 1 force = 0.00155593 0.00000000 -0.00130106 + atom 23 type 1 force = -0.00267734 -0.00267734 -0.00089790 + atom 24 type 1 force = -0.00267734 0.00267734 -0.00089790 + atom 25 type 1 force = -0.00155593 -0.00000000 -0.00130106 + atom 26 type 1 force = 0.00267734 -0.00267734 -0.00089790 + atom 27 type 1 force = 0.00267734 0.00267734 -0.00089790 + atom 28 type 1 force = 0.00150393 0.00150393 -0.00434710 + atom 29 type 1 force = -0.00539249 0.00000000 0.00493645 + atom 30 type 1 force = 0.00150393 -0.00150393 -0.00434710 + atom 31 type 1 force = 0.00000000 -0.00539249 0.00493645 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00306501 + atom 33 type 1 force = 0.00000000 0.00539249 0.00493645 + atom 34 type 1 force = -0.00150393 0.00150393 -0.00434710 + atom 35 type 1 force = 0.00539249 0.00000000 0.00493645 + atom 36 type 1 force = -0.00150393 -0.00150393 -0.00434710 + atom 37 type 2 force = 0.00000000 0.00000000 0.00203189 + + Total force = 0.020106 Total SCF correction = 0.000080 + Energy error = 1.7E-03 Ry + Gradient error = 5.4E-03 Ry/Bohr + + number of scf cycles = 15 + number of bfgs steps = 14 + + energy old = -1462.5986126194 Ry + energy new = -1462.6003020939 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0717857945 bohr + new conv_thr = 0.0000000054 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3145042854 +Al 0.0000000000 1.0022937973 1.3175487018 +Al 0.0000000000 1.9977061940 1.3175487018 +Al 1.0022937973 0.0000000000 1.3175487018 +Al 1.0010987198 1.0010987198 1.3188216419 +Al 1.0010987198 1.9989012714 1.3188216419 +Al 1.9977061940 -0.0000000000 1.3175487018 +Al 1.9989012714 1.0010987198 1.3188216419 +Al 1.9989012714 1.9989012714 1.3188216419 +Al 0.5014931549 0.5014931549 1.9063453080 +Al 0.5014793624 1.4999999957 1.9276481254 +Al 0.5014931549 2.4985068364 1.9063453080 +Al 1.4999999957 0.5014793624 1.9276481254 +Al 1.4999999957 1.4999999957 1.9089625551 +Al 1.4999999957 2.4985206289 1.9276481254 +Al 2.4985068364 0.5014931549 1.9063453080 +Al 2.4985206289 1.4999999957 1.9276481254 +Al 2.4985068364 2.4985068364 1.9063453080 +O 1.4999999992 1.4999999992 2.4928782793 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.995E-04 0.000E+00 + + total cpu time spent up to now is 1823.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 12.0 + + negative rho (up, down): 5.033E-04 0.000E+00 + + total cpu time spent up to now is 1831.2 secs + + total energy = -1462.60190238 Ry + estimated scf accuracy < 0.00884078 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.76E-06, avg # of iterations = 1.0 + + negative rho (up, down): 4.157E-04 0.000E+00 + + total cpu time spent up to now is 1836.7 secs + + total energy = -1462.60170831 Ry + estimated scf accuracy < 0.00191246 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.68E-06, avg # of iterations = 5.0 + + negative rho (up, down): 4.030E-04 0.000E+00 + + total cpu time spent up to now is 1842.4 secs + + total energy = -1462.60200848 Ry + estimated scf accuracy < 0.00007022 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.16E-08, avg # of iterations = 10.0 + + negative rho (up, down): 4.206E-04 0.000E+00 + + total cpu time spent up to now is 1848.9 secs + + total energy = -1462.60204668 Ry + estimated scf accuracy < 0.00008004 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.16E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.531E-04 0.000E+00 + + total cpu time spent up to now is 1854.4 secs + + total energy = -1462.60204995 Ry + estimated scf accuracy < 0.00001178 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-08, avg # of iterations = 13.0 + + negative rho (up, down): 4.527E-04 0.000E+00 + + total cpu time spent up to now is 1860.9 secs + + total energy = -1462.60205322 Ry + estimated scf accuracy < 0.00001701 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-08, avg # of iterations = 2.0 + + negative rho (up, down): 4.541E-04 0.000E+00 + + total cpu time spent up to now is 1866.4 secs + + total energy = -1462.60205302 Ry + estimated scf accuracy < 0.00000837 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.34E-09, avg # of iterations = 1.0 + + negative rho (up, down): 4.805E-04 0.000E+00 + + total cpu time spent up to now is 1871.8 secs + + total energy = -1462.60205234 Ry + estimated scf accuracy < 0.00000442 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.88E-09, avg # of iterations = 6.0 + + negative rho (up, down): 4.885E-04 0.000E+00 + + total cpu time spent up to now is 1877.7 secs + + total energy = -1462.60205325 Ry + estimated scf accuracy < 0.00000194 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.70E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.175E-04 0.000E+00 + + total cpu time spent up to now is 1883.3 secs + + total energy = -1462.60205306 Ry + estimated scf accuracy < 0.00000105 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.22E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.420E-04 0.000E+00 + + total cpu time spent up to now is 1889.3 secs + + total energy = -1462.60205334 Ry + estimated scf accuracy < 0.00000057 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.97E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.611E-04 0.000E+00 + + total cpu time spent up to now is 1894.7 secs + + total energy = -1462.60205325 Ry + estimated scf accuracy < 0.00000058 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.97E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.667E-04 0.000E+00 + + total cpu time spent up to now is 1900.3 secs + + total energy = -1462.60205331 Ry + estimated scf accuracy < 6.8E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.93E-12, avg # of iterations = 19.0 + + negative rho (up, down): 5.787E-04 0.000E+00 + + total cpu time spent up to now is 1907.8 secs + + total energy = -1462.60205332 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.93E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.860E-04 0.000E+00 + + total cpu time spent up to now is 1913.6 secs + + total energy = -1462.60205332 Ry + estimated scf accuracy < 9.7E-09 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.93E-12, avg # of iterations = 1.0 + + negative rho (up, down): 5.880E-04 0.000E+00 + + total cpu time spent up to now is 1919.1 secs + + total energy = -1462.60205332 Ry + estimated scf accuracy < 6.9E-09 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.93E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.879E-04 0.000E+00 + + total cpu time spent up to now is 1923.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5169 -11.1393 -9.3799 -9.1604 -9.1603 -9.1523 -9.1168 -7.4257 + -7.4236 -7.4236 -7.3675 -7.2088 -7.1933 -7.1931 -7.1788 -7.0122 + -5.4809 -5.4780 -5.4779 -5.4492 -5.1491 -5.1401 -5.1400 -5.0064 + -3.8448 -3.3856 -3.3804 -3.3802 -3.3673 -3.2664 -3.2662 -3.2327 + -3.2163 -2.3560 -2.2287 -2.2285 -2.1218 -2.1185 -2.0847 -2.0846 + -2.0015 -1.7643 -1.6833 -1.6832 -1.6478 -1.4841 -1.3624 -1.3620 + -1.0401 -0.7677 -0.7490 -0.6986 -0.6986 -0.4589 -0.4437 -0.3610 + -0.3609 0.0551 0.1469 0.1469 0.1920 0.3603 0.4555 0.4555 + 0.6461 0.6526 0.8635 0.8703 + + the Fermi energy is -0.1302 ev + +! total energy = -1462.60205332 Ry + total all-electron energy = -17632.589083 Ry + estimated scf accuracy < 1.9E-10 Ry + smearing contrib. (-TS) = -0.01558260 Ry + internal energy E=F+TS = -1462.58647072 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1850.28553744 Ry + hartree contribution = 954.99509310 Ry + xc contribution = -100.32409163 Ry + ewald contribution = 791.25229363 Ry + one-center paw contrib. = -1258.22422838 Ry + + convergence has been achieved in 17 iterations + + negative rho (up, down): 5.879E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02807283 + atom 2 type 1 force = 0.00000000 -0.00244912 0.02810098 + atom 3 type 1 force = -0.00000000 0.00244912 0.02810098 + atom 4 type 1 force = -0.00244912 -0.00000000 0.02810098 + atom 5 type 1 force = -0.00306867 -0.00306867 0.03257951 + atom 6 type 1 force = -0.00306867 0.00306867 0.03257951 + atom 7 type 1 force = 0.00244912 0.00000000 0.02810098 + atom 8 type 1 force = 0.00306867 -0.00306867 0.03257951 + atom 9 type 1 force = 0.00306867 0.00306867 0.03257951 + atom 10 type 1 force = -0.00191568 -0.00191568 -0.03044919 + atom 11 type 1 force = 0.00033384 0.00000000 -0.03269431 + atom 12 type 1 force = -0.00191568 0.00191568 -0.03044919 + atom 13 type 1 force = 0.00000000 0.00033384 -0.03269431 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02831654 + atom 15 type 1 force = 0.00000000 -0.00033384 -0.03269431 + atom 16 type 1 force = 0.00191568 -0.00191568 -0.03044919 + atom 17 type 1 force = -0.00033384 0.00000000 -0.03269431 + atom 18 type 1 force = 0.00191568 0.00191568 -0.03044919 + atom 19 type 1 force = 0.00000000 0.00000000 0.00026533 + atom 20 type 1 force = 0.00000000 0.00204673 0.00012740 + atom 21 type 1 force = -0.00000000 -0.00204673 0.00012740 + atom 22 type 1 force = 0.00204673 0.00000000 0.00012740 + atom 23 type 1 force = -0.00022802 -0.00022802 0.00340098 + atom 24 type 1 force = -0.00022802 0.00022802 0.00340098 + atom 25 type 1 force = -0.00204673 0.00000000 0.00012740 + atom 26 type 1 force = 0.00022802 -0.00022802 0.00340098 + atom 27 type 1 force = 0.00022802 0.00022802 0.00340098 + atom 28 type 1 force = -0.00056308 -0.00056308 -0.00213072 + atom 29 type 1 force = 0.00145423 -0.00000000 0.00108567 + atom 30 type 1 force = -0.00056308 0.00056308 -0.00213072 + atom 31 type 1 force = 0.00000000 0.00145423 0.00108567 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00133286 + atom 33 type 1 force = -0.00000000 -0.00145423 0.00108567 + atom 34 type 1 force = 0.00056308 -0.00056308 -0.00213072 + atom 35 type 1 force = -0.00145423 0.00000000 0.00108567 + atom 36 type 1 force = 0.00056308 0.00056308 -0.00213072 + atom 37 type 2 force = 0.00000000 0.00000000 0.00122994 + + Total force = 0.010037 Total SCF correction = 0.000013 + Energy error = 1.8E-03 Ry + Gradient error = 3.4E-03 Ry/Bohr + + number of scf cycles = 16 + number of bfgs steps = 15 + + energy old = -1462.6003020939 Ry + energy new = -1462.6020533195 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0217522788 bohr + new conv_thr = 0.0000000034 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3185366578 +Al 0.0000000000 1.0027599426 1.3194734022 +Al 0.0000000000 1.9972400487 1.3194734022 +Al 1.0027599426 0.0000000000 1.3194734022 +Al 1.0010463867 1.0010463867 1.3222457756 +Al 1.0010463867 1.9989536045 1.3222457756 +Al 1.9972400487 -0.0000000000 1.3194734022 +Al 1.9989536045 1.0010463867 1.3222457756 +Al 1.9989536045 1.9989536045 1.3222457756 +Al 0.5015704020 0.5015704020 1.9056603157 +Al 0.5004549673 1.4999999957 1.9294627425 +Al 0.5015704020 2.4984295893 1.9056603157 +Al 1.4999999957 0.5004549673 1.9294627425 +Al 1.4999999957 1.4999999957 1.9073243994 +Al 1.4999999957 2.4995450240 1.9294627425 +Al 2.4984295893 0.5015704020 1.9056603157 +Al 2.4995450240 1.4999999957 1.9294627425 +Al 2.4984295893 2.4984295893 1.9056603157 +O 1.4999999992 1.4999999992 2.4911465185 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.896E-04 0.000E+00 + + total cpu time spent up to now is 1930.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 5.673E-04 0.000E+00 + + total cpu time spent up to now is 1936.5 secs + + total energy = -1462.60218827 Ry + estimated scf accuracy < 0.00107530 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.43E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.237E-04 0.000E+00 + + total cpu time spent up to now is 1941.9 secs + + total energy = -1462.60210162 Ry + estimated scf accuracy < 0.00040533 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.56E-07, avg # of iterations = 5.0 + + negative rho (up, down): 5.284E-04 0.000E+00 + + total cpu time spent up to now is 1947.6 secs + + total energy = -1462.60218068 Ry + estimated scf accuracy < 0.00015625 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.37E-07, avg # of iterations = 2.0 + + negative rho (up, down): 5.175E-04 0.000E+00 + + total cpu time spent up to now is 1953.2 secs + + total energy = -1462.60219330 Ry + estimated scf accuracy < 0.00001075 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.43E-09, avg # of iterations = 11.0 + + negative rho (up, down): 5.191E-04 0.000E+00 + + total cpu time spent up to now is 1959.6 secs + + total energy = -1462.60219763 Ry + estimated scf accuracy < 0.00000620 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.44E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.250E-04 0.000E+00 + + total cpu time spent up to now is 1965.2 secs + + total energy = -1462.60219814 Ry + estimated scf accuracy < 0.00000042 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.70E-10, avg # of iterations = 8.0 + + negative rho (up, down): 5.330E-04 0.000E+00 + + total cpu time spent up to now is 1971.5 secs + + total energy = -1462.60219834 Ry + estimated scf accuracy < 0.00000015 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.443E-04 0.000E+00 + + total cpu time spent up to now is 1977.1 secs + + total energy = -1462.60219835 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.68E-11, avg # of iterations = 8.0 + + negative rho (up, down): 5.552E-04 0.000E+00 + + total cpu time spent up to now is 1983.0 secs + + total energy = -1462.60219836 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.39E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.721E-04 0.000E+00 + + total cpu time spent up to now is 1988.8 secs + + total energy = -1462.60219836 Ry + estimated scf accuracy < 6.2E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.41E-12, avg # of iterations = 8.0 + + negative rho (up, down): 5.888E-04 0.000E+00 + + total cpu time spent up to now is 1993.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5161 -11.1337 -9.3826 -9.1545 -9.1544 -9.1490 -9.1096 -7.4296 + -7.4257 -7.4256 -7.3700 -7.2037 -7.1863 -7.1862 -7.1750 -7.0081 + -5.4831 -5.4799 -5.4797 -5.4535 -5.1496 -5.1346 -5.1345 -4.9980 + -3.8435 -3.3842 -3.3751 -3.3750 -3.3591 -3.2605 -3.2603 -3.2296 + -3.2109 -2.3513 -2.2261 -2.2259 -2.1187 -2.1126 -2.0805 -2.0804 + -2.0044 -1.7669 -1.6839 -1.6838 -1.6498 -1.4822 -1.3603 -1.3600 + -1.0414 -0.7613 -0.7447 -0.6938 -0.6937 -0.4619 -0.4483 -0.3641 + -0.3640 0.0580 0.1488 0.1489 0.1927 0.3538 0.4580 0.4580 + 0.6533 0.6556 0.8634 0.8754 + + the Fermi energy is -0.1300 ev + +! total energy = -1462.60219835 Ry + total all-electron energy = -17632.589228 Ry + estimated scf accuracy < 2.7E-09 Ry + smearing contrib. (-TS) = -0.01567732 Ry + internal energy E=F+TS = -1462.58652104 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1849.84058183 Ry + hartree contribution = 954.78226799 Ry + xc contribution = -100.32331835 Ry + ewald contribution = 791.01898936 Ry + one-center paw contrib. = -1258.22387821 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 5.888E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02824254 + atom 2 type 1 force = 0.00000000 -0.00244488 0.02809830 + atom 3 type 1 force = -0.00000000 0.00244488 0.02809830 + atom 4 type 1 force = -0.00244488 0.00000000 0.02809830 + atom 5 type 1 force = -0.00306507 -0.00306507 0.03266050 + atom 6 type 1 force = -0.00306507 0.00306507 0.03266050 + atom 7 type 1 force = 0.00244488 0.00000000 0.02809830 + atom 8 type 1 force = 0.00306507 -0.00306507 0.03266050 + atom 9 type 1 force = 0.00306507 0.00306507 0.03266050 + atom 10 type 1 force = -0.00201293 -0.00201293 -0.02944266 + atom 11 type 1 force = 0.00077803 -0.00000000 -0.03201296 + atom 12 type 1 force = -0.00201293 0.00201293 -0.02944266 + atom 13 type 1 force = -0.00000000 0.00077803 -0.03201296 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02703504 + atom 15 type 1 force = 0.00000000 -0.00077803 -0.03201296 + atom 16 type 1 force = 0.00201293 -0.00201293 -0.02944266 + atom 17 type 1 force = -0.00077803 0.00000000 -0.03201296 + atom 18 type 1 force = 0.00201293 0.00201293 -0.02944266 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00325649 + atom 20 type 1 force = 0.00000000 0.00204123 -0.00112282 + atom 21 type 1 force = 0.00000000 -0.00204123 -0.00112282 + atom 22 type 1 force = 0.00204123 0.00000000 -0.00112282 + atom 23 type 1 force = -0.00026419 -0.00026419 0.00088428 + atom 24 type 1 force = -0.00026419 0.00026419 0.00088428 + atom 25 type 1 force = -0.00204123 0.00000000 -0.00112282 + atom 26 type 1 force = 0.00026419 -0.00026419 0.00088428 + atom 27 type 1 force = 0.00026419 0.00026419 0.00088428 + atom 28 type 1 force = -0.00060418 -0.00060418 -0.00071478 + atom 29 type 1 force = 0.00206602 -0.00000000 0.00149836 + atom 30 type 1 force = -0.00060418 0.00060418 -0.00071478 + atom 31 type 1 force = -0.00000000 0.00206602 0.00149836 + atom 32 type 1 force = 0.00000000 0.00000000 0.00036878 + atom 33 type 1 force = 0.00000000 -0.00206602 0.00149836 + atom 34 type 1 force = 0.00060418 -0.00060418 -0.00071478 + atom 35 type 1 force = -0.00206602 0.00000000 0.00149836 + atom 36 type 1 force = 0.00060418 0.00060418 -0.00071478 + atom 37 type 2 force = 0.00000000 0.00000000 0.00228737 + + Total force = 0.008508 Total SCF correction = 0.000037 + Energy error = 1.5E-04 Ry + Gradient error = 3.3E-03 Ry/Bohr + + number of scf cycles = 17 + number of bfgs steps = 16 + + energy old = -1462.6020533195 Ry + energy new = -1462.6021983505 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0085276389 bohr + new conv_thr = 0.0000000015 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3182168850 +Al 0.0000000000 1.0032051721 1.3197748564 +Al 0.0000000000 1.9967948192 1.3197748564 +Al 1.0032051721 0.0000000000 1.3197748564 +Al 1.0008427778 1.0008427778 1.3228451612 +Al 1.0008427778 1.9991572134 1.3228451612 +Al 1.9967948192 -0.0000000000 1.3197748564 +Al 1.9991572134 1.0008427778 1.3228451612 +Al 1.9991572134 1.9991572134 1.3228451612 +Al 0.5014502694 0.5014502694 1.9067259226 +Al 0.5008871854 1.4999999957 1.9309833362 +Al 0.5014502694 2.4985497219 1.9067259226 +Al 1.4999999957 0.5008871854 1.9309833362 +Al 1.4999999957 1.4999999957 1.9083444020 +Al 1.4999999957 2.4991128060 1.9309833362 +Al 2.4985497219 0.5014502694 1.9067259226 +Al 2.4991128060 1.4999999957 1.9309833362 +Al 2.4985497219 2.4985497219 1.9067259226 +O 1.4999999992 1.4999999992 2.4925380899 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.848E-04 0.000E+00 + + total cpu time spent up to now is 2000.4 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.66E-08, avg # of iterations = 6.0 + + negative rho (up, down): 5.956E-04 0.000E+00 + + total cpu time spent up to now is 2009.1 secs + + total energy = -1462.60228980 Ry + estimated scf accuracy < 0.00006836 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.00E-08, avg # of iterations = 1.0 + + negative rho (up, down): 6.232E-04 0.000E+00 + + total cpu time spent up to now is 2014.5 secs + + total energy = -1462.60228445 Ry + estimated scf accuracy < 0.00002331 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.04E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.267E-04 0.000E+00 + + total cpu time spent up to now is 2020.2 secs + + total energy = -1462.60228850 Ry + estimated scf accuracy < 0.00000098 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 15.0 + + negative rho (up, down): 6.268E-04 0.000E+00 + + total cpu time spent up to now is 2026.9 secs + + total energy = -1462.60228906 Ry + estimated scf accuracy < 0.00000265 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 1.0 + + negative rho (up, down): 6.282E-04 0.000E+00 + + total cpu time spent up to now is 2032.4 secs + + total energy = -1462.60228888 Ry + estimated scf accuracy < 0.00000161 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.61E-10, avg # of iterations = 2.0 + + negative rho (up, down): 6.238E-04 0.000E+00 + + total cpu time spent up to now is 2037.9 secs + + total energy = -1462.60228898 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.57E-11, avg # of iterations = 7.0 + + negative rho (up, down): 6.204E-04 0.000E+00 + + total cpu time spent up to now is 2044.3 secs + + total energy = -1462.60228903 Ry + estimated scf accuracy < 0.00000014 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.57E-11, avg # of iterations = 1.0 + + negative rho (up, down): 6.122E-04 0.000E+00 + + total cpu time spent up to now is 2049.8 secs + + total energy = -1462.60228904 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.53E-11, avg # of iterations = 3.0 + + negative rho (up, down): 6.088E-04 0.000E+00 + + total cpu time spent up to now is 2055.4 secs + + total energy = -1462.60228903 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.96E-11, avg # of iterations = 1.0 + + negative rho (up, down): 5.970E-04 0.000E+00 + + total cpu time spent up to now is 2060.9 secs + + total energy = -1462.60228903 Ry + estimated scf accuracy < 4.8E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.18E-12, avg # of iterations = 7.0 + + negative rho (up, down): 5.936E-04 0.000E+00 + + total cpu time spent up to now is 2066.7 secs + + total energy = -1462.60228904 Ry + estimated scf accuracy < 3.0E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.63E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.880E-04 0.000E+00 + + total cpu time spent up to now is 2071.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5187 -11.1290 -9.3803 -9.1498 -9.1497 -9.1453 -9.1046 -7.4271 + -7.4239 -7.4239 -7.3678 -7.1993 -7.1812 -7.1811 -7.1706 -7.0094 + -5.4816 -5.4780 -5.4779 -5.4512 -5.1500 -5.1351 -5.1350 -4.9986 + -3.8456 -3.3805 -3.3706 -3.3705 -3.3531 -3.2604 -3.2602 -3.2302 + -3.2115 -2.3543 -2.2253 -2.2251 -2.1136 -2.1077 -2.0775 -2.0774 + -2.0061 -1.7662 -1.6827 -1.6826 -1.6482 -1.4843 -1.3615 -1.3611 + -1.0443 -0.7568 -0.7400 -0.6905 -0.6904 -0.4595 -0.4455 -0.3622 + -0.3621 0.0572 0.1474 0.1475 0.1914 0.3502 0.4562 0.4563 + 0.6535 0.6547 0.8625 0.8731 + + the Fermi energy is -0.1286 ev + +! total energy = -1462.60228904 Ry + total all-electron energy = -17632.589318 Ry + estimated scf accuracy < 3.5E-10 Ry + smearing contrib. (-TS) = -0.01712021 Ry + internal energy E=F+TS = -1462.58516882 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1848.64234011 Ry + hartree contribution = 954.18159368 Ry + xc contribution = -100.31124071 Ry + ewald contribution = 790.40801243 Ry + one-center paw contrib. = -1258.22119412 Ry + + convergence has been achieved in 12 iterations + + negative rho (up, down): 5.880E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02824994 + atom 2 type 1 force = 0.00000000 -0.00241166 0.02808262 + atom 3 type 1 force = -0.00000000 0.00241166 0.02808262 + atom 4 type 1 force = -0.00241166 0.00000000 0.02808262 + atom 5 type 1 force = -0.00303911 -0.00303911 0.03262707 + atom 6 type 1 force = -0.00303911 0.00303911 0.03262707 + atom 7 type 1 force = 0.00241166 0.00000000 0.02808262 + atom 8 type 1 force = 0.00303911 -0.00303911 0.03262707 + atom 9 type 1 force = 0.00303911 0.00303911 0.03262707 + atom 10 type 1 force = -0.00190887 -0.00190887 -0.02928858 + atom 11 type 1 force = 0.00094380 -0.00000000 -0.03193816 + atom 12 type 1 force = -0.00190887 0.00190887 -0.02928858 + atom 13 type 1 force = 0.00000000 0.00094380 -0.03193816 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02664229 + atom 15 type 1 force = 0.00000000 -0.00094380 -0.03193816 + atom 16 type 1 force = 0.00190887 -0.00190887 -0.02928858 + atom 17 type 1 force = -0.00094380 0.00000000 -0.03193816 + atom 18 type 1 force = 0.00190887 0.00190887 -0.02928858 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00254508 + atom 20 type 1 force = 0.00000000 0.00175356 -0.00070433 + atom 21 type 1 force = 0.00000000 -0.00175356 -0.00070433 + atom 22 type 1 force = 0.00175356 -0.00000000 -0.00070433 + atom 23 type 1 force = -0.00007855 -0.00007855 0.00086401 + atom 24 type 1 force = -0.00007855 0.00007855 0.00086401 + atom 25 type 1 force = -0.00175356 0.00000000 -0.00070433 + atom 26 type 1 force = 0.00007855 -0.00007855 0.00086401 + atom 27 type 1 force = 0.00007855 0.00007855 0.00086401 + atom 28 type 1 force = -0.00067470 -0.00067470 -0.00110115 + atom 29 type 1 force = 0.00175810 -0.00000000 0.00120732 + atom 30 type 1 force = -0.00067470 0.00067470 -0.00110115 + atom 31 type 1 force = 0.00000000 0.00175810 0.00120732 + atom 32 type 1 force = 0.00000000 0.00000000 0.00086232 + atom 33 type 1 force = -0.00000000 -0.00175810 0.00120732 + atom 34 type 1 force = 0.00067470 -0.00067470 -0.00110115 + atom 35 type 1 force = -0.00175810 0.00000000 0.00120732 + atom 36 type 1 force = 0.00067470 0.00067470 -0.00110115 + atom 37 type 2 force = 0.00000000 0.00000000 0.00107990 + + Total force = 0.007238 Total SCF correction = 0.000019 + Energy error = 9.1E-05 Ry + Gradient error = 2.5E-03 Ry/Bohr + + number of scf cycles = 18 + number of bfgs steps = 17 + + energy old = -1462.6021983505 Ry + energy new = -1462.6022890394 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0093804027 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3173694468 +Al 0.0000000000 1.0040741027 1.3197574812 +Al 0.0000000000 1.9959258886 1.3197574812 +Al 1.0040741027 0.0000000000 1.3197574812 +Al 1.0006113919 1.0006113919 1.3236077498 +Al 1.0006113919 1.9993885993 1.3236077498 +Al 1.9959258886 -0.0000000000 1.3197574812 +Al 1.9993885993 1.0006113919 1.3236077498 +Al 1.9993885993 1.9993885993 1.3236077498 +Al 0.5012449336 0.5012449336 1.9069285100 +Al 0.5013749742 1.4999999957 1.9326524298 +Al 0.5012449336 2.4987550577 1.9069285100 +Al 1.4999999957 0.5013749742 1.9326524298 +Al 1.4999999957 1.4999999957 1.9091568513 +Al 1.4999999957 2.4986250171 1.9326524298 +Al 2.4987550577 0.5012449336 1.9069285100 +Al 2.4986250171 1.4999999957 1.9326524298 +Al 2.4987550577 2.4987550577 1.9069285100 +O 1.4999999992 1.4999999992 2.4937117761 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.848E-04 0.000E+00 + + total cpu time spent up to now is 2078.0 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 2.25E-08, avg # of iterations = 8.0 + + negative rho (up, down): 5.938E-04 0.000E+00 + + total cpu time spent up to now is 2086.8 secs + + total energy = -1462.60240384 Ry + estimated scf accuracy < 0.00004542 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.98E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.096E-04 0.000E+00 + + total cpu time spent up to now is 2092.2 secs + + total energy = -1462.60240059 Ry + estimated scf accuracy < 0.00001508 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.32E-08, avg # of iterations = 2.0 + + negative rho (up, down): 6.120E-04 0.000E+00 + + total cpu time spent up to now is 2097.8 secs + + total energy = -1462.60240272 Ry + estimated scf accuracy < 0.00000053 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.65E-10, avg # of iterations = 13.0 + + negative rho (up, down): 6.107E-04 0.000E+00 + + total cpu time spent up to now is 2104.7 secs + + total energy = -1462.60240314 Ry + estimated scf accuracy < 0.00000152 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.65E-10, avg # of iterations = 1.0 + + negative rho (up, down): 6.065E-04 0.000E+00 + + total cpu time spent up to now is 2110.2 secs + + total energy = -1462.60240303 Ry + estimated scf accuracy < 0.00000069 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.65E-10, avg # of iterations = 5.0 + + negative rho (up, down): 6.051E-04 0.000E+00 + + total cpu time spent up to now is 2116.1 secs + + total energy = -1462.60240313 Ry + estimated scf accuracy < 0.00000020 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.74E-10, avg # of iterations = 2.0 + + negative rho (up, down): 6.016E-04 0.000E+00 + + total cpu time spent up to now is 2121.5 secs + + total energy = -1462.60240313 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.94E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.997E-04 0.000E+00 + + total cpu time spent up to now is 2127.2 secs + + total energy = -1462.60240313 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.23E-11, avg # of iterations = 8.0 + + negative rho (up, down): 5.977E-04 0.000E+00 + + total cpu time spent up to now is 2133.4 secs + + total energy = -1462.60240313 Ry + estimated scf accuracy < 7.6E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.63E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.951E-04 0.000E+00 + + total cpu time spent up to now is 2139.0 secs + + total energy = -1462.60240314 Ry + estimated scf accuracy < 1.0E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.03E-13, avg # of iterations = 8.0 + + negative rho (up, down): 5.943E-04 0.000E+00 + + total cpu time spent up to now is 2145.4 secs + + total energy = -1462.60240314 Ry + estimated scf accuracy < 6.6E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.03E-13, avg # of iterations = 5.0 + + negative rho (up, down): 5.910E-04 0.000E+00 + + total cpu time spent up to now is 2151.4 secs + + total energy = -1462.60240314 Ry + estimated scf accuracy < 1.0E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.90E-13, avg # of iterations = 2.0 + + negative rho (up, down): 5.873E-04 0.000E+00 + + total cpu time spent up to now is 2155.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5228 -11.1254 -9.3781 -9.1458 -9.1457 -9.1435 -9.1002 -7.4248 + -7.4223 -7.4223 -7.3659 -7.1958 -7.1768 -7.1766 -7.1677 -7.0111 + -5.4804 -5.4762 -5.4761 -5.4493 -5.1512 -5.1349 -5.1349 -4.9987 + -3.8474 -3.3795 -3.3672 -3.3671 -3.3474 -3.2598 -3.2596 -3.2313 + -3.2113 -2.3575 -2.2254 -2.2252 -2.1108 -2.1036 -2.0743 -2.0742 + -2.0082 -1.7654 -1.6810 -1.6809 -1.6470 -1.4853 -1.3634 -1.3630 + -1.0481 -0.7527 -0.7364 -0.6886 -0.6885 -0.4571 -0.4430 -0.3606 + -0.3605 0.0578 0.1469 0.1470 0.1906 0.3458 0.4556 0.4557 + 0.6541 0.6550 0.8613 0.8712 + + the Fermi energy is -0.1272 ev + +! total energy = -1462.60240314 Ry + total all-electron energy = -17632.589433 Ry + estimated scf accuracy < 4.6E-10 Ry + smearing contrib. (-TS) = -0.01818621 Ry + internal energy E=F+TS = -1462.58421693 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1847.75245331 Ry + hartree contribution = 953.73610391 Ry + xc contribution = -100.30225650 Ry + ewald contribution = 789.95360112 Ry + one-center paw contrib. = -1258.21921216 Ry + + convergence has been achieved in 13 iterations + + negative rho (up, down): 5.873E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02830449 + atom 2 type 1 force = -0.00000000 -0.00236668 0.02807599 + atom 3 type 1 force = 0.00000000 0.00236668 0.02807599 + atom 4 type 1 force = -0.00236668 0.00000000 0.02807599 + atom 5 type 1 force = -0.00300171 -0.00300171 0.03260486 + atom 6 type 1 force = -0.00300171 0.00300171 0.03260486 + atom 7 type 1 force = 0.00236668 -0.00000000 0.02807599 + atom 8 type 1 force = 0.00300171 -0.00300171 0.03260486 + atom 9 type 1 force = 0.00300171 0.00300171 0.03260486 + atom 10 type 1 force = -0.00172401 -0.00172401 -0.02913121 + atom 11 type 1 force = 0.00130218 -0.00000000 -0.03199583 + atom 12 type 1 force = -0.00172401 0.00172401 -0.02913121 + atom 13 type 1 force = 0.00000000 0.00130218 -0.03199583 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02616066 + atom 15 type 1 force = -0.00000000 -0.00130218 -0.03199583 + atom 16 type 1 force = 0.00172401 -0.00172401 -0.02913121 + atom 17 type 1 force = -0.00130218 0.00000000 -0.03199583 + atom 18 type 1 force = 0.00172401 0.00172401 -0.02913121 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00183519 + atom 20 type 1 force = 0.00000000 0.00130772 -0.00013708 + atom 21 type 1 force = 0.00000000 -0.00130772 -0.00013708 + atom 22 type 1 force = 0.00130772 -0.00000000 -0.00013708 + atom 23 type 1 force = 0.00020221 0.00020221 0.00057863 + atom 24 type 1 force = 0.00020221 -0.00020221 0.00057863 + atom 25 type 1 force = -0.00130772 0.00000000 -0.00013708 + atom 26 type 1 force = -0.00020221 0.00020221 0.00057863 + atom 27 type 1 force = -0.00020221 -0.00020221 0.00057863 + atom 28 type 1 force = -0.00078100 -0.00078100 -0.00132368 + atom 29 type 1 force = 0.00138703 0.00000000 0.00090793 + atom 30 type 1 force = -0.00078100 0.00078100 -0.00132368 + atom 31 type 1 force = 0.00000000 0.00138703 0.00090793 + atom 32 type 1 force = 0.00000000 0.00000000 0.00137374 + atom 33 type 1 force = 0.00000000 -0.00138703 0.00090793 + atom 34 type 1 force = 0.00078100 -0.00078100 -0.00132368 + atom 35 type 1 force = -0.00138703 0.00000000 0.00090793 + atom 36 type 1 force = 0.00078100 0.00078100 -0.00132368 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00000086 + + Total force = 0.006060 Total SCF correction = 0.000020 + Energy error = 1.1E-04 Ry + Gradient error = 1.8E-03 Ry/Bohr + + number of scf cycles = 19 + number of bfgs steps = 18 + + energy old = -1462.6022890394 Ry + energy new = -1462.6024031420 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0140706041 bohr + new conv_thr = 0.0000000011 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3147610803 +Al 0.0000000000 1.0060866341 1.3189874320 +Al 0.0000000000 1.9939133572 1.3189874320 +Al 1.0060866341 0.0000000000 1.3189874320 +Al 1.0004313485 1.0004313485 1.3246271300 +Al 1.0004313485 1.9995686428 1.3246271300 +Al 1.9939133572 -0.0000000000 1.3189874320 +Al 1.9995686428 1.0004313485 1.3246271300 +Al 1.9995686428 1.9995686428 1.3246271300 +Al 0.5006255913 0.5006255913 1.9050534776 +Al 0.5024506912 1.4999999957 1.9346445533 +Al 0.5006255913 2.4993744000 1.9050534776 +Al 1.4999999957 0.5024506912 1.9346445533 +Al 1.4999999957 1.4999999957 1.9098426841 +Al 1.4999999957 2.4975493002 1.9346445533 +Al 2.4993744000 0.5006255913 1.9050534776 +Al 2.4975493002 1.4999999957 1.9346445533 +Al 2.4993744000 2.4993744000 1.9050534776 +O 1.4999999992 1.4999999992 2.4946645051 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.859E-04 0.000E+00 + + total cpu time spent up to now is 2162.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 3.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 3.72E-08, avg # of iterations = 12.0 + + negative rho (up, down): 5.838E-04 0.000E+00 + + total cpu time spent up to now is 2171.9 secs + + total energy = -1462.60258952 Ry + estimated scf accuracy < 0.00007282 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.39E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.746E-04 0.000E+00 + + total cpu time spent up to now is 2177.3 secs + + total energy = -1462.60258357 Ry + estimated scf accuracy < 0.00002636 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.31E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.709E-04 0.000E+00 + + total cpu time spent up to now is 2182.8 secs + + total energy = -1462.60258686 Ry + estimated scf accuracy < 0.00000148 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.29E-09, avg # of iterations = 13.0 + + negative rho (up, down): 5.718E-04 0.000E+00 + + total cpu time spent up to now is 2189.7 secs + + total energy = -1462.60258774 Ry + estimated scf accuracy < 0.00000242 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.29E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.735E-04 0.000E+00 + + total cpu time spent up to now is 2195.3 secs + + total energy = -1462.60258766 Ry + estimated scf accuracy < 0.00000060 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.22E-10, avg # of iterations = 7.0 + + negative rho (up, down): 5.737E-04 0.000E+00 + + total cpu time spent up to now is 2201.3 secs + + total energy = -1462.60258782 Ry + estimated scf accuracy < 0.00000046 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.02E-10, avg # of iterations = 1.0 + + negative rho (up, down): 5.741E-04 0.000E+00 + + total cpu time spent up to now is 2206.7 secs + + total energy = -1462.60258779 Ry + estimated scf accuracy < 0.00000031 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.74E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.752E-04 0.000E+00 + + total cpu time spent up to now is 2212.3 secs + + total energy = -1462.60258781 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.95E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.766E-04 0.000E+00 + + total cpu time spent up to now is 2218.2 secs + + total energy = -1462.60258781 Ry + estimated scf accuracy < 8.9E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.78E-12, avg # of iterations = 4.0 + + negative rho (up, down): 5.796E-04 0.000E+00 + + total cpu time spent up to now is 2223.8 secs + + total energy = -1462.60258781 Ry + estimated scf accuracy < 5.6E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.92E-12, avg # of iterations = 8.0 + + negative rho (up, down): 5.872E-04 0.000E+00 + + total cpu time spent up to now is 2228.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5329 -11.1240 -9.3754 -9.1460 -9.1428 -9.1427 -9.0984 -7.4213 + -7.4203 -7.4202 -7.3647 -7.1930 -7.1738 -7.1737 -7.1687 -7.0138 + -5.4784 -5.4745 -5.4744 -5.4476 -5.1530 -5.1329 -5.1328 -4.9988 + -3.8478 -3.3843 -3.3662 -3.3661 -3.3431 -3.2580 -3.2578 -3.2335 + -3.2084 -2.3628 -2.2279 -2.2277 -2.1131 -2.1001 -2.0708 -2.0707 + -2.0101 -1.7638 -1.6776 -1.6775 -1.6470 -1.4839 -1.3679 -1.3676 + -1.0541 -0.7489 -0.7361 -0.6896 -0.6895 -0.4530 -0.4402 -0.3592 + -0.3592 0.0622 0.1490 0.1491 0.1911 0.3408 0.4584 0.4585 + 0.6551 0.6591 0.8588 0.8700 + + the Fermi energy is -0.1254 ev + +! total energy = -1462.60258782 Ry + total all-electron energy = -17632.589617 Ry + estimated scf accuracy < 1.0E-09 Ry + smearing contrib. (-TS) = -0.01842558 Ry + internal energy E=F+TS = -1462.58416223 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1847.56195718 Ry + hartree contribution = 953.64239571 Ry + xc contribution = -100.30039615 Ry + ewald contribution = 789.85464342 Ry + one-center paw contrib. = -1258.21884803 Ry + + convergence has been achieved in 11 iterations + + negative rho (up, down): 5.872E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02847233 + atom 2 type 1 force = 0.00000000 -0.00228797 0.02810228 + atom 3 type 1 force = 0.00000000 0.00228797 0.02810228 + atom 4 type 1 force = -0.00228797 0.00000000 0.02810228 + atom 5 type 1 force = -0.00293508 -0.00293508 0.03260789 + atom 6 type 1 force = -0.00293508 0.00293508 0.03260789 + atom 7 type 1 force = 0.00228797 -0.00000000 0.02810228 + atom 8 type 1 force = 0.00293508 -0.00293508 0.03260789 + atom 9 type 1 force = 0.00293508 0.00293508 0.03260789 + atom 10 type 1 force = -0.00127623 -0.00127623 -0.02896878 + atom 11 type 1 force = 0.00210400 -0.00000000 -0.03240524 + atom 12 type 1 force = -0.00127623 0.00127623 -0.02896878 + atom 13 type 1 force = 0.00000000 0.00210400 -0.03240524 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02563385 + atom 15 type 1 force = -0.00000000 -0.00210400 -0.03240524 + atom 16 type 1 force = 0.00127623 -0.00127623 -0.02896878 + atom 17 type 1 force = -0.00210400 0.00000000 -0.03240524 + atom 18 type 1 force = 0.00127623 0.00127623 -0.02896878 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00086873 + atom 20 type 1 force = 0.00000000 0.00040310 0.00086866 + atom 21 type 1 force = -0.00000000 -0.00040310 0.00086866 + atom 22 type 1 force = 0.00040310 -0.00000000 0.00086866 + atom 23 type 1 force = 0.00060715 0.00060715 -0.00022325 + atom 24 type 1 force = 0.00060715 -0.00060715 -0.00022325 + atom 25 type 1 force = -0.00040310 0.00000000 0.00086866 + atom 26 type 1 force = -0.00060715 0.00060715 -0.00022325 + atom 27 type 1 force = -0.00060715 -0.00060715 -0.00022325 + atom 28 type 1 force = -0.00085500 -0.00085500 -0.00128617 + atom 29 type 1 force = 0.00058788 0.00000000 0.00059208 + atom 30 type 1 force = -0.00085500 0.00085500 -0.00128617 + atom 31 type 1 force = 0.00000000 0.00058788 0.00059208 + atom 32 type 1 force = 0.00000000 0.00000000 0.00142133 + atom 33 type 1 force = 0.00000000 -0.00058788 0.00059208 + atom 34 type 1 force = 0.00085500 -0.00085500 -0.00128617 + atom 35 type 1 force = -0.00058788 0.00000000 0.00059208 + atom 36 type 1 force = 0.00085500 0.00085500 -0.00128617 + atom 37 type 2 force = 0.00000000 0.00000000 -0.00054098 + + Total force = 0.005013 Total SCF correction = 0.000040 + Energy error = 1.8E-04 Ry + Gradient error = 1.4E-03 Ry/Bohr + + number of scf cycles = 20 + number of bfgs steps = 19 + + energy old = -1462.6024031420 Ry + energy new = -1462.6025878156 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0219445969 bohr + new conv_thr = 0.0000000014 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3112034187 +Al 0.0000000000 1.0083681175 1.3179733490 +Al 0.0000000000 1.9916318738 1.3179733490 +Al 1.0083681175 0.0000000000 1.3179733490 +Al 1.0005879148 1.0005879148 1.3251242398 +Al 1.0005879148 1.9994120765 1.3251242398 +Al 1.9916318738 -0.0000000000 1.3179733490 +Al 1.9994120765 1.0005879148 1.3251242398 +Al 1.9994120765 1.9994120765 1.3251242398 +Al 0.4996399233 0.4996399233 1.9012317326 +Al 0.5037114593 1.4999999957 1.9358495382 +Al 0.4996399233 2.5003600680 1.9012317326 +Al 1.4999999957 0.5037114593 1.9358495382 +Al 1.4999999957 1.4999999957 1.9100544035 +Al 1.4999999957 2.4962885320 1.9358495382 +Al 2.5003600680 0.4996399233 1.9012317326 +Al 2.4962885320 1.4999999957 1.9358495382 +Al 2.5003600680 2.5003600680 1.9012317326 +O 1.4999999992 1.4999999992 2.4947838783 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.889E-04 0.000E+00 + + total cpu time spent up to now is 2235.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 6.0 + + negative rho (up, down): 5.823E-04 0.000E+00 + + total cpu time spent up to now is 2241.5 secs + + total energy = -1462.60269759 Ry + estimated scf accuracy < 0.00011675 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.02E-07, avg # of iterations = 11.0 + + negative rho (up, down): 5.400E-04 0.000E+00 + + total cpu time spent up to now is 2247.6 secs + + total energy = -1462.60269474 Ry + estimated scf accuracy < 0.00007721 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.77E-08, avg # of iterations = 4.0 + + negative rho (up, down): 5.343E-04 0.000E+00 + + total cpu time spent up to now is 2253.3 secs + + total energy = -1462.60270640 Ry + estimated scf accuracy < 0.00000257 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.25E-09, avg # of iterations = 11.0 + + negative rho (up, down): 5.371E-04 0.000E+00 + + total cpu time spent up to now is 2260.2 secs + + total energy = -1462.60270744 Ry + estimated scf accuracy < 0.00000188 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.64E-09, avg # of iterations = 5.0 + + negative rho (up, down): 5.334E-04 0.000E+00 + + total cpu time spent up to now is 2271.1 secs + + total energy = -1462.60270758 Ry + estimated scf accuracy < 0.00000159 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.39E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.359E-04 0.000E+00 + + total cpu time spent up to now is 2282.6 secs + + total energy = -1462.60270766 Ry + estimated scf accuracy < 0.00000033 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.92E-10, avg # of iterations = 6.0 + + negative rho (up, down): 5.439E-04 0.000E+00 + + total cpu time spent up to now is 2294.1 secs + + total energy = -1462.60270766 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.50E-10, avg # of iterations = 10.0 + + negative rho (up, down): 5.490E-04 0.000E+00 + + total cpu time spent up to now is 2305.2 secs + + total energy = -1462.60270768 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.02E-11, avg # of iterations = 5.0 + + negative rho (up, down): 5.593E-04 0.000E+00 + + total cpu time spent up to now is 2316.9 secs + + total energy = -1462.60270768 Ry + estimated scf accuracy < 9.5E-09 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 8.35E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.653E-04 0.000E+00 + + total cpu time spent up to now is 2328.4 secs + + total energy = -1462.60270769 Ry + estimated scf accuracy < 8.1E-09 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.13E-12, avg # of iterations = 3.0 + + negative rho (up, down): 5.728E-04 0.000E+00 + + total cpu time spent up to now is 2337.2 secs + + total energy = -1462.60270768 Ry + estimated scf accuracy < 4.5E-09 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.99E-12, avg # of iterations = 9.0 + + negative rho (up, down): 5.801E-04 0.000E+00 + + total cpu time spent up to now is 2349.6 secs + + total energy = -1462.60270768 Ry + estimated scf accuracy < 6.9E-09 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.99E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.825E-04 0.000E+00 + + total cpu time spent up to now is 2360.2 secs + + total energy = -1462.60270768 Ry + estimated scf accuracy < 3.2E-09 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.82E-12, avg # of iterations = 5.0 + + negative rho (up, down): 5.877E-04 0.000E+00 + + total cpu time spent up to now is 2368.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5459 -11.1264 -9.3740 -9.1518 -9.1428 -9.1427 -9.1030 -7.4186 + -7.4186 -7.4182 -7.3664 -7.1920 -7.1754 -7.1752 -7.1751 -7.0149 + -5.4758 -5.4742 -5.4741 -5.4479 -5.1536 -5.1288 -5.1287 -4.9998 + -3.8458 -3.3937 -3.3689 -3.3688 -3.3443 -3.2559 -3.2558 -3.2361 + -3.2021 -2.3679 -2.2324 -2.2322 -2.1210 -2.0982 -2.0698 -2.0697 + -2.0100 -1.7616 -1.6734 -1.6733 -1.6492 -1.4799 -1.3733 -1.3729 + -1.0594 -0.7482 -0.7416 -0.6933 -0.6932 -0.4485 -0.4390 -0.3595 + -0.3594 0.0702 0.1535 0.1536 0.1928 0.3389 0.4648 0.4649 + 0.6582 0.6636 0.8555 0.8712 + + the Fermi energy is -0.1240 ev + +! total energy = -1462.60270768 Ry + total all-electron energy = -17632.589737 Ry + estimated scf accuracy < 4.3E-10 Ry + smearing contrib. (-TS) = -0.01729686 Ry + internal energy E=F+TS = -1462.58541082 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1848.49961353 Ry + hartree contribution = 954.11407655 Ry + xc contribution = -100.31046414 Ry + ewald contribution = 790.33175213 Ry + one-center paw contrib. = -1258.22116183 Ry + + convergence has been achieved in 14 iterations + + negative rho (up, down): 5.877E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02869296 + atom 2 type 1 force = -0.00000000 -0.00221462 0.02817452 + atom 3 type 1 force = 0.00000000 0.00221462 0.02817452 + atom 4 type 1 force = -0.00221462 0.00000000 0.02817452 + atom 5 type 1 force = -0.00287311 -0.00287311 0.03263996 + atom 6 type 1 force = -0.00287311 0.00287311 0.03263996 + atom 7 type 1 force = 0.00221462 -0.00000000 0.02817452 + atom 8 type 1 force = 0.00287311 -0.00287311 0.03263996 + atom 9 type 1 force = 0.00287311 0.00287311 0.03263996 + atom 10 type 1 force = -0.00071042 -0.00071042 -0.02887997 + atom 11 type 1 force = 0.00287302 0.00000000 -0.03301770 + atom 12 type 1 force = -0.00071042 0.00071042 -0.02887997 + atom 13 type 1 force = -0.00000000 0.00287302 -0.03301770 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02559602 + atom 15 type 1 force = 0.00000000 -0.00287302 -0.03301770 + atom 16 type 1 force = 0.00071042 -0.00071042 -0.02887997 + atom 17 type 1 force = -0.00287302 -0.00000000 -0.03301770 + atom 18 type 1 force = 0.00071042 0.00071042 -0.02887997 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00025856 + atom 20 type 1 force = -0.00000000 -0.00045585 0.00152267 + atom 21 type 1 force = 0.00000000 0.00045585 0.00152267 + atom 22 type 1 force = -0.00045585 0.00000000 0.00152267 + atom 23 type 1 force = 0.00079527 0.00079527 -0.00096338 + atom 24 type 1 force = 0.00079527 -0.00079527 -0.00096338 + atom 25 type 1 force = 0.00045585 0.00000000 0.00152267 + atom 26 type 1 force = -0.00079527 0.00079527 -0.00096338 + atom 27 type 1 force = -0.00079527 -0.00079527 -0.00096338 + atom 28 type 1 force = -0.00067168 -0.00067168 -0.00080280 + atom 29 type 1 force = -0.00023115 -0.00000000 0.00042900 + atom 30 type 1 force = -0.00067168 0.00067168 -0.00080280 + atom 31 type 1 force = 0.00000000 -0.00023115 0.00042900 + atom 32 type 1 force = 0.00000000 0.00000000 0.00055076 + atom 33 type 1 force = -0.00000000 0.00023115 0.00042900 + atom 34 type 1 force = 0.00067168 -0.00067168 -0.00080280 + atom 35 type 1 force = 0.00023115 0.00000000 0.00042900 + atom 36 type 1 force = 0.00067168 0.00067168 -0.00080280 + atom 37 type 2 force = 0.00000000 0.00000000 0.00020157 + + Total force = 0.005141 Total SCF correction = 0.000020 + Energy error = 1.2E-04 Ry + Gradient error = 1.5E-03 Ry/Bohr + + number of scf cycles = 21 + number of bfgs steps = 20 + + energy old = -1462.6025878156 Ry + energy new = -1462.6027076756 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0099885534 bohr + new conv_thr = 0.0000000012 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3098416398 +Al 0.0000000000 1.0090620836 1.3180155433 +Al 0.0000000000 1.9909379077 1.3180155433 +Al 1.0090620836 0.0000000000 1.3180155433 +Al 1.0008781407 1.0008781407 1.3250179224 +Al 1.0008781407 1.9991218505 1.3250179224 +Al 1.9909379077 -0.0000000000 1.3180155433 +Al 1.9991218505 1.0008781407 1.3250179224 +Al 1.9991218505 1.9991218505 1.3250179224 +Al 0.4990924269 0.4990924269 1.8995497409 +Al 0.5041116404 1.4999999957 1.9363167988 +Al 0.4990924269 2.5009075644 1.8995497409 +Al 1.4999999957 0.5041116404 1.9363167988 +Al 1.4999999957 1.4999999957 1.9101960395 +Al 1.4999999957 2.4958883509 1.9363167988 +Al 2.5009075644 0.4990924269 1.8995497409 +Al 2.4958883509 1.4999999957 1.9363167988 +Al 2.5009075644 2.5009075644 1.8995497409 +O 1.4999999992 1.4999999992 2.4948337163 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.884E-04 0.000E+00 + + total cpu time spent up to now is 2377.8 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 9.34E-09, avg # of iterations = 14.0 + + negative rho (up, down): 5.814E-04 0.000E+00 + + total cpu time spent up to now is 2396.1 secs + + total energy = -1462.60275228 Ry + estimated scf accuracy < 0.00003146 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.76E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.656E-04 0.000E+00 + + total cpu time spent up to now is 2407.1 secs + + total energy = -1462.60274998 Ry + estimated scf accuracy < 0.00001094 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.60E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.621E-04 0.000E+00 + + total cpu time spent up to now is 2418.3 secs + + total energy = -1462.60275170 Ry + estimated scf accuracy < 0.00000043 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.75E-10, avg # of iterations = 12.0 + + negative rho (up, down): 5.629E-04 0.000E+00 + + total cpu time spent up to now is 2432.9 secs + + total energy = -1462.60275188 Ry + estimated scf accuracy < 0.00000034 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.01E-10, avg # of iterations = 2.0 + + negative rho (up, down): 5.648E-04 0.000E+00 + + total cpu time spent up to now is 2443.4 secs + + total energy = -1462.60275190 Ry + estimated scf accuracy < 0.00000006 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.13E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.680E-04 0.000E+00 + + total cpu time spent up to now is 2454.8 secs + + total energy = -1462.60275191 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.14E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.735E-04 0.000E+00 + + total cpu time spent up to now is 2465.0 secs + + total energy = -1462.60275191 Ry + estimated scf accuracy < 8.0E-09 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.99E-12, avg # of iterations = 3.0 + + negative rho (up, down): 5.766E-04 0.000E+00 + + total cpu time spent up to now is 2476.2 secs + + total energy = -1462.60275191 Ry + estimated scf accuracy < 2.1E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.87E-12, avg # of iterations = 8.0 + + negative rho (up, down): 5.879E-04 0.000E+00 + + total cpu time spent up to now is 2484.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5511 -11.1277 -9.3741 -9.1528 -9.1427 -9.1426 -9.1071 -7.4179 + -7.4179 -7.4174 -7.3685 -7.1906 -7.1792 -7.1765 -7.1764 -7.0144 + -5.4747 -5.4745 -5.4740 -5.4492 -5.1533 -5.1267 -5.1266 -5.0014 + -3.8448 -3.3965 -3.3697 -3.3696 -3.3464 -3.2559 -3.2558 -3.2380 + -3.1982 -2.3701 -2.2346 -2.2344 -2.1244 -2.0960 -2.0705 -2.0704 + -2.0096 -1.7608 -1.6717 -1.6716 -1.6510 -1.4788 -1.3753 -1.3749 + -1.0613 -0.7486 -0.7457 -0.6938 -0.6938 -0.4465 -0.4394 -0.3603 + -0.3602 0.0739 0.1552 0.1553 0.1928 0.3385 0.4676 0.4677 + 0.6597 0.6642 0.8532 0.8723 + + the Fermi energy is -0.1237 ev + +! total energy = -1462.60275191 Ry + total all-electron energy = -17632.589781 Ry + estimated scf accuracy < 1.1E-09 Ry + smearing contrib. (-TS) = -0.01678255 Ry + internal energy E=F+TS = -1462.58596936 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1848.90265115 Ry + hartree contribution = 954.31712599 Ry + xc contribution = -100.31522603 Ry + ewald contribution = 790.53703387 Ry + one-center paw contrib. = -1258.22225205 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.879E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02877504 + atom 2 type 1 force = 0.00000000 -0.00219641 0.02822120 + atom 3 type 1 force = 0.00000000 0.00219641 0.02822120 + atom 4 type 1 force = -0.00219641 0.00000000 0.02822120 + atom 5 type 1 force = -0.00285607 -0.00285607 0.03264659 + atom 6 type 1 force = -0.00285607 0.00285607 0.03264659 + atom 7 type 1 force = 0.00219641 0.00000000 0.02822120 + atom 8 type 1 force = 0.00285607 -0.00285607 0.03264659 + atom 9 type 1 force = 0.00285607 0.00285607 0.03264659 + atom 10 type 1 force = -0.00047741 -0.00047741 -0.02881022 + atom 11 type 1 force = 0.00293513 0.00000000 -0.03316735 + atom 12 type 1 force = -0.00047741 0.00047741 -0.02881022 + atom 13 type 1 force = 0.00000000 0.00293513 -0.03316735 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02589779 + atom 15 type 1 force = -0.00000000 -0.00293513 -0.03316735 + atom 16 type 1 force = 0.00047741 -0.00047741 -0.02881022 + atom 17 type 1 force = -0.00293513 0.00000000 -0.03316735 + atom 18 type 1 force = 0.00047741 0.00047741 -0.02881022 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00024081 + atom 20 type 1 force = 0.00000000 -0.00053566 0.00128796 + atom 21 type 1 force = -0.00000000 0.00053566 0.00128796 + atom 22 type 1 force = -0.00053566 -0.00000000 0.00128796 + atom 23 type 1 force = 0.00063604 0.00063604 -0.00088194 + atom 24 type 1 force = 0.00063604 -0.00063604 -0.00088194 + atom 25 type 1 force = 0.00053566 0.00000000 0.00128796 + atom 26 type 1 force = -0.00063604 0.00063604 -0.00088194 + atom 27 type 1 force = -0.00063604 -0.00063604 -0.00088194 + atom 28 type 1 force = -0.00040093 -0.00040093 -0.00047378 + atom 29 type 1 force = -0.00036453 -0.00000000 0.00032812 + atom 30 type 1 force = -0.00040093 0.00040093 -0.00047378 + atom 31 type 1 force = 0.00000000 -0.00036453 0.00032812 + atom 32 type 1 force = 0.00000000 0.00000000 0.00009230 + atom 33 type 1 force = -0.00000000 0.00036453 0.00032812 + atom 34 type 1 force = 0.00040093 -0.00040093 -0.00047378 + atom 35 type 1 force = 0.00036453 0.00000000 0.00032812 + atom 36 type 1 force = 0.00040093 0.00040093 -0.00047378 + atom 37 type 2 force = 0.00000000 0.00000000 0.00066896 + + Total force = 0.004218 Total SCF correction = 0.000039 + Energy error = 4.4E-05 Ry + Gradient error = 1.3E-03 Ry/Bohr + + number of scf cycles = 22 + number of bfgs steps = 21 + + energy old = -1462.6027076756 Ry + energy new = -1462.6027519068 Ry + + CASE: energy _new < energy _old + + new trust radius = 0.0093788724 bohr + new conv_thr = 0.0000000010 Ry + + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3087012372 +Al 0.0000000000 1.0093133838 1.3190522899 +Al 0.0000000000 1.9906866075 1.3190522899 +Al 1.0093133838 0.0000000000 1.3190522899 +Al 1.0014805551 1.0014805551 1.3245016372 +Al 1.0014805551 1.9985194361 1.3245016372 +Al 1.9906866075 -0.0000000000 1.3190522899 +Al 1.9985194361 1.0014805551 1.3245016372 +Al 1.9985194361 1.9985194361 1.3245016372 +Al 0.4983665402 0.4983665402 1.8981465296 +Al 0.5042428089 1.4999999957 1.9372058730 +Al 0.4983665402 2.5016334511 1.8981465296 +Al 1.4999999957 0.5042428089 1.9372058730 +Al 1.4999999957 1.4999999957 1.9107237630 +Al 1.4999999957 2.4957571824 1.9372058730 +Al 2.5016334511 0.4983665402 1.8981465296 +Al 2.4957571824 1.4999999957 1.9372058730 +Al 2.5016334511 2.5016334511 1.8981465296 +O 1.4999999992 1.4999999992 2.4953709338 0 0 1 + + + + Writing config-only to output data dir ./tmp/Al.save/ : + XML data file + NEW-OLD atomic charge density approx. for the potential + + negative rho (up, down): 5.874E-04 0.000E+00 + + total cpu time spent up to now is 2494.6 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-06, avg # of iterations = 2.0 + + Threshold (ethr) on eigenvalues was too large: + Diagonalizing with lowered threshold + + Davidson diagonalization with overlap + ethr = 1.35E-08, avg # of iterations = 12.0 + + negative rho (up, down): 5.888E-04 0.000E+00 + + total cpu time spent up to now is 2512.5 secs + + total energy = -1462.60280205 Ry + estimated scf accuracy < 0.00003776 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.31E-08, avg # of iterations = 1.0 + + negative rho (up, down): 5.894E-04 0.000E+00 + + total cpu time spent up to now is 2522.5 secs + + total energy = -1462.60279670 Ry + estimated scf accuracy < 0.00001452 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.27E-08, avg # of iterations = 2.0 + + negative rho (up, down): 5.877E-04 0.000E+00 + + total cpu time spent up to now is 2533.0 secs + + total energy = -1462.60279988 Ry + estimated scf accuracy < 0.00000072 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.33E-10, avg # of iterations = 11.0 + + negative rho (up, down): 5.872E-04 0.000E+00 + + total cpu time spent up to now is 2546.8 secs + + total energy = -1462.60280022 Ry + estimated scf accuracy < 0.00000011 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.36E-11, avg # of iterations = 6.0 + + negative rho (up, down): 5.861E-04 0.000E+00 + + total cpu time spent up to now is 2557.2 secs + + total energy = -1462.60280022 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.56E-11, avg # of iterations = 2.0 + + negative rho (up, down): 5.854E-04 0.000E+00 + + total cpu time spent up to now is 2568.1 secs + + total energy = -1462.60280023 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.28E-11, avg # of iterations = 7.0 + + negative rho (up, down): 5.854E-04 0.000E+00 + + total cpu time spent up to now is 2580.6 secs + + total energy = -1462.60280023 Ry + estimated scf accuracy < 5.1E-09 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.49E-12, avg # of iterations = 2.0 + + negative rho (up, down): 5.855E-04 0.000E+00 + + total cpu time spent up to now is 2589.6 secs + + total energy = -1462.60280022 Ry + estimated scf accuracy < 2.4E-09 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.14E-12, avg # of iterations = 8.0 + + negative rho (up, down): 5.879E-04 0.000E+00 + + total cpu time spent up to now is 2598.9 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 24166 PWs) bands (ev): + + -16.5548 -11.1278 -9.3750 -9.1496 -9.1411 -9.1410 -9.1130 -7.4171 + -7.4168 -7.4167 -7.3719 -7.1864 -7.1826 -7.1770 -7.1769 -7.0126 + -5.4754 -5.4752 -5.4706 -5.4518 -5.1522 -5.1242 -5.1241 -5.0047 + -3.8443 -3.3955 -3.3682 -3.3680 -3.3489 -3.2572 -3.2570 -3.2413 + -3.1926 -2.3727 -2.2363 -2.2361 -2.1259 -2.0900 -2.0719 -2.0718 + -2.0093 -1.7599 -1.6698 -1.6697 -1.6532 -1.4789 -1.3766 -1.3762 + -1.0636 -0.7507 -0.7489 -0.6912 -0.6912 -0.4435 -0.4406 -0.3613 + -0.3612 0.0778 0.1562 0.1563 0.1913 0.3376 0.4700 0.4701 + 0.6613 0.6624 0.8496 0.8737 + + the Fermi energy is -0.1233 ev + +! total energy = -1462.60280022 Ry + total all-electron energy = -17632.589830 Ry + estimated scf accuracy < 4.5E-10 Ry + smearing contrib. (-TS) = -0.01667477 Ry + internal energy E=F+TS = -1462.58612545 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1848.89652329 Ry + hartree contribution = 954.31416738 Ry + xc contribution = -100.31666590 Ry + ewald contribution = 790.53548617 Ry + one-center paw contrib. = -1258.22258981 Ry + + convergence has been achieved in 9 iterations + + negative rho (up, down): 5.879E-04 0.000E+00 + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00000000 0.00000000 0.02882503 + atom 2 type 1 force = -0.00000000 -0.00219281 0.02828864 + atom 3 type 1 force = 0.00000000 0.00219281 0.02828864 + atom 4 type 1 force = -0.00219281 0.00000000 0.02828864 + atom 5 type 1 force = -0.00284752 -0.00284752 0.03262509 + atom 6 type 1 force = -0.00284752 0.00284752 0.03262509 + atom 7 type 1 force = 0.00219281 -0.00000000 0.02828864 + atom 8 type 1 force = 0.00284752 -0.00284752 0.03262509 + atom 9 type 1 force = 0.00284752 0.00284752 0.03262509 + atom 10 type 1 force = -0.00024142 -0.00024142 -0.02864969 + atom 11 type 1 force = 0.00253109 0.00000000 -0.03306977 + atom 12 type 1 force = -0.00024142 0.00024142 -0.02864969 + atom 13 type 1 force = 0.00000000 0.00253109 -0.03306977 + atom 14 type 1 force = 0.00000000 0.00000000 -0.02664401 + atom 15 type 1 force = -0.00000000 -0.00253109 -0.03306977 + atom 16 type 1 force = 0.00024142 -0.00024142 -0.02864969 + atom 17 type 1 force = -0.00253109 0.00000000 -0.03306977 + atom 18 type 1 force = 0.00024142 0.00024142 -0.02864969 + atom 19 type 1 force = 0.00000000 0.00000000 -0.00036540 + atom 20 type 1 force = -0.00000000 -0.00011076 0.00017163 + atom 21 type 1 force = 0.00000000 0.00011076 0.00017163 + atom 22 type 1 force = -0.00011076 0.00000000 0.00017163 + atom 23 type 1 force = 0.00013444 0.00013444 -0.00004384 + atom 24 type 1 force = 0.00013444 -0.00013444 -0.00004384 + atom 25 type 1 force = 0.00011076 -0.00000000 0.00017163 + atom 26 type 1 force = -0.00013444 0.00013444 -0.00004384 + atom 27 type 1 force = -0.00013444 -0.00013444 -0.00004384 + atom 28 type 1 force = 0.00013669 0.00013669 -0.00001058 + atom 29 type 1 force = -0.00009109 -0.00000000 0.00006111 + atom 30 type 1 force = 0.00013669 -0.00013669 -0.00001058 + atom 31 type 1 force = 0.00000000 -0.00009109 0.00006111 + atom 32 type 1 force = 0.00000000 0.00000000 -0.00005082 + atom 33 type 1 force = -0.00000000 0.00009109 0.00006111 + atom 34 type 1 force = -0.00013669 0.00013669 -0.00001058 + atom 35 type 1 force = 0.00009109 0.00000000 0.00006111 + atom 36 type 1 force = -0.00013669 -0.00013669 -0.00001058 + atom 37 type 2 force = 0.00000000 0.00000000 0.00074487 + + Total force = 0.001099 Total SCF correction = 0.000031 + Energy error = 4.8E-05 Ry + Gradient error = 7.4E-04 Ry/Bohr + + bfgs converged in 23 scf cycles and 22 bfgs steps + (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) + + End of BFGS Geometry Optimization + + Final energy = -1462.6028002211 Ry + + File ./tmp/Al.bfgs deleted, as requested +Begin final coordinates + +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999969 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999943 0.0000000000 0 0 0 +Al 0.9999999969 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999969 0.9999999969 0.0000000000 0 0 0 +Al 0.9999999969 1.9999999943 0.0000000000 0 0 0 +Al 1.9999999943 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999943 0.9999999969 0.0000000000 0 0 0 +Al 1.9999999943 1.9999999943 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999957 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999927 0.7071067670 0 0 0 +Al 1.4999999957 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999957 1.4999999957 0.7071067670 0 0 0 +Al 1.4999999957 2.4999999927 0.7071067670 0 0 0 +Al 2.4999999927 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999927 1.4999999957 0.7071067670 0 0 0 +Al 2.4999999927 2.4999999927 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.3087012372 +Al 0.0000000000 1.0093133838 1.3190522899 +Al 0.0000000000 1.9906866075 1.3190522899 +Al 1.0093133838 0.0000000000 1.3190522899 +Al 1.0014805551 1.0014805551 1.3245016372 +Al 1.0014805551 1.9985194361 1.3245016372 +Al 1.9906866075 -0.0000000000 1.3190522899 +Al 1.9985194361 1.0014805551 1.3245016372 +Al 1.9985194361 1.9985194361 1.3245016372 +Al 0.4983665402 0.4983665402 1.8981465296 +Al 0.5042428089 1.4999999957 1.9372058730 +Al 0.4983665402 2.5016334511 1.8981465296 +Al 1.4999999957 0.5042428089 1.9372058730 +Al 1.4999999957 1.4999999957 1.9107237630 +Al 1.4999999957 2.4957571824 1.9372058730 +Al 2.5016334511 0.4983665402 1.8981465296 +Al 2.4957571824 1.4999999957 1.9372058730 +Al 2.5016334511 2.5016334511 1.8981465296 +O 1.4999999992 1.4999999992 2.4953709338 0 0 1 +End final coordinates + + + + Writing all to output data dir ./tmp/Al.save/ : + XML data file, charge density, pseudopotentials, collected wavefunctions + + init_run : 3.30s CPU 3.66s WALL ( 1 calls) + electrons : 2094.91s CPU 2438.85s WALL ( 23 calls) + update_pot : 35.01s CPU 38.03s WALL ( 22 calls) + forces : 58.40s CPU 69.58s WALL ( 23 calls) + + Called by init_run: + wfcinit : 0.69s CPU 0.75s WALL ( 1 calls) + potinit : 1.46s CPU 1.55s WALL ( 1 calls) + hinit0 : 0.23s CPU 0.27s WALL ( 1 calls) + + Called by electrons: + c_bands : 557.02s CPU 617.18s WALL ( 355 calls) + sum_band : 374.93s CPU 481.51s WALL ( 355 calls) + v_of_rho : 111.56s CPU 130.24s WALL ( 373 calls) + newd : 282.75s CPU 377.71s WALL ( 373 calls) + PAW_pot : 471.87s CPU 496.57s WALL ( 395 calls) + mix_rho : 359.80s CPU 403.45s WALL ( 355 calls) + + Called by c_bands: + init_us_2 : 16.75s CPU 18.08s WALL ( 733 calls) + regterg : 503.18s CPU 555.02s WALL ( 355 calls) + + Called by *egterg: + rdiaghg : 10.38s CPU 12.26s WALL ( 2227 calls) + h_psi : 373.54s CPU 414.60s WALL ( 2255 calls) + s_psi : 49.22s CPU 52.60s WALL ( 2255 calls) + g_psi : 1.20s CPU 1.22s WALL ( 1899 calls) + + Called by h_psi: + h_psi:calbec : 56.70s CPU 60.93s WALL ( 2255 calls) + vloc_psi : 265.59s CPU 298.56s WALL ( 2255 calls) + add_vuspsi : 49.84s CPU 53.56s WALL ( 2255 calls) + + General routines + calbec : 77.52s CPU 83.13s WALL ( 2724 calls) + fft : 91.10s CPU 106.56s WALL ( 4291 calls) + ffts : 199.64s CPU 227.43s WALL ( 40949 calls) + fftw : 240.17s CPU 271.16s WALL ( 84750 calls) + interpolate : 9.81s CPU 11.17s WALL ( 373 calls) + + Parallel routines + + PWSCF : 37m17.51s CPU 43m23.67s WALL + + + This run was terminated on: 17:33:37 19May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/5_Al_surface/3_top_site/Ref/al001_O_sites.png b/5_Al_surface/3_top_site/Ref/al001_O_sites.png new file mode 100644 index 0000000..de8b83c Binary files /dev/null and b/5_Al_surface/3_top_site/Ref/al001_O_sites.png differ diff --git a/5_Al_surface/3_top_site/Ref/energy.dat b/5_Al_surface/3_top_site/Ref/energy.dat new file mode 100644 index 0000000..bf70324 --- /dev/null +++ b/5_Al_surface/3_top_site/Ref/energy.dat @@ -0,0 +1,6 @@ +al001_3x3_O-top.out_gamma:! total energy = -1462.60280022 Ry +al001_3x3_O-top.out_221110:! total energy = -1463.04185656 Ry +al001_3x3_O-top.out_441110:! total energy = -1463.08967100 Ry +al001_3x3_O-top.out_661110:! total energy = -1463.09473745 Ry +al001_3x3_O-top.out_881110:! total energy = -1463.09424920 Ry +al001_3x3_O-top.out_12121110:! total energy = -1463.09428485 Ry diff --git a/5_Al_surface/3_top_site/Ref/parallel.png b/5_Al_surface/3_top_site/Ref/parallel.png new file mode 100644 index 0000000..a8867d3 Binary files /dev/null and b/5_Al_surface/3_top_site/Ref/parallel.png differ diff --git a/5_Al_surface/3_top_site/al001_3x3_O-top.in_INITIAL b/5_Al_surface/3_top_site/al001_3x3_O-top.in_INITIAL new file mode 100755 index 0000000..5258fe4 --- /dev/null +++ b/5_Al_surface/3_top_site/al001_3x3_O-top.in_INITIAL @@ -0,0 +1,78 @@ +&CONTROL + calculation = "relax", + pseudo_dir = "../../Pseudo", + prefix = "Al" + outdir = "./tmp", + restart_mode = 'restart' + wf_collect = .true. +/ +&SYSTEM + nosym = .false. ! danger! + ibrav = 0, + A = 2.8546 + nat = 37, + ntyp = 2, + ecutwfc = 40.D0, + ecutrho = 320.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , + startingpot = 'file' + startingwfc = 'atomic' +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF +O 1.0 O.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999955 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999913 0.0000000000 0 0 0 +Al 0.9999999955 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999955 0.9999999955 0.0000000000 0 0 0 +Al 0.9999999955 1.9999999913 0.0000000000 0 0 0 +Al 1.9999999913 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999913 0.9999999955 0.0000000000 0 0 0 +Al 1.9999999913 1.9999999913 0.0000000000 0 0 0 +Al 0.4999999978 0.4999999978 0.7071067659 0 0 0 +Al 0.4999999978 1.4999999935 0.7071067659 0 0 0 +Al 0.4999999978 2.4999999890 0.7071067659 0 0 0 +Al 1.4999999935 0.4999999978 0.7071067659 0 0 0 +Al 1.4999999935 1.4999999935 0.7071067659 0 0 0 +Al 1.4999999935 2.4999999890 0.7071067659 0 0 0 +Al 2.4999999890 0.4999999978 0.7071067659 0 0 0 +Al 2.4999999890 1.4999999935 0.7071067659 0 0 0 +Al 2.4999999890 2.4999999890 0.7071067659 0 0 0 +Al 0.0000000 0.0000000 1.4307627 +Al 0.0000000 1.0000000 1.4307591 +Al 0.0000000 2.0000000 1.4307591 +Al 1.0000000 0.0000000 1.4307591 +Al 1.0000000 1.0000000 1.4307582 +Al 1.0000000 2.0000000 1.4307582 +Al 2.0000000 0.0000000 1.4307591 +Al 2.0000000 1.0000000 1.4307582 +Al 2.0000000 2.0000000 1.4307582 +Al 0.5000000 0.5000000 2.1566262 +Al 0.5000000 1.5000000 2.1566250 +Al 0.5000000 2.5000000 2.1566262 +Al 1.5000000 0.5000000 2.1566250 +Al 1.5000000 1.5000000 2.1566273 +Al 1.5000000 2.5000000 2.1566250 +Al 2.5000000 0.5000000 2.1566262 +Al 2.5000000 1.5000000 2.1566250 +Al 2.5000000 2.5000000 2.1566262 +O 1.5000000 1.5000000 2.7600000 0 0 1 +K_POINTS {automatic} +8 8 1 1 1 0 + diff --git a/5_Al_surface/3_top_site/al001_3x3_O-top.in_RELAXED b/5_Al_surface/3_top_site/al001_3x3_O-top.in_RELAXED new file mode 100755 index 0000000..601d9a6 --- /dev/null +++ b/5_Al_surface/3_top_site/al001_3x3_O-top.in_RELAXED @@ -0,0 +1,78 @@ +&CONTROL + calculation = "relax", + pseudo_dir = "../../Pseudo", + prefix = "Al" + outdir = "./tmp", + restart_mode = 'restart' + wf_collect = .true. +/ +&SYSTEM + nosym = .false. ! danger! + ibrav = 0, + A = 2.8546 + nat = 37, + ntyp = 2, + ecutwfc = 40.D0, + ecutrho = 320.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , + startingpot = 'file' + startingwfc = 'atomic' +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF +O 1.0 O.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999955 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999913 0.0000000000 0 0 0 +Al 0.9999999955 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999955 0.9999999955 0.0000000000 0 0 0 +Al 0.9999999955 1.9999999913 0.0000000000 0 0 0 +Al 1.9999999913 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999913 0.9999999955 0.0000000000 0 0 0 +Al 1.9999999913 1.9999999913 0.0000000000 0 0 0 +Al 0.4999999978 0.4999999978 0.7071067659 0 0 0 +Al 0.4999999978 1.4999999935 0.7071067659 0 0 0 +Al 0.4999999978 2.4999999890 0.7071067659 0 0 0 +Al 1.4999999935 0.4999999978 0.7071067659 0 0 0 +Al 1.4999999935 1.4999999935 0.7071067659 0 0 0 +Al 1.4999999935 2.4999999890 0.7071067659 0 0 0 +Al 2.4999999890 0.4999999978 0.7071067659 0 0 0 +Al 2.4999999890 1.4999999935 0.7071067659 0 0 0 +Al 2.4999999890 2.4999999890 0.7071067659 0 0 0 +Al 0.0000000000 0.0000000000 1.4298894096 +Al 0.0000000000 1.0004974425 1.4302354196 +Al 0.0000000000 1.9995025443 1.4302354196 +Al 1.0004974425 0.0000000000 1.4302354196 +Al 0.9917900269 0.9917900269 1.4244906226 +Al 0.9917900269 2.0082099599 1.4244906226 +Al 1.9995025443 0.0000000000 1.4302354196 +Al 2.0082099599 0.9917900269 1.4244906226 +Al 2.0082099599 2.0082099599 1.4244906226 +Al 0.5014778413 0.5014778413 2.1564207969 +Al 0.4969169916 1.4999999935 2.1715206069 +Al 0.5014778413 2.4985221455 2.1564207969 +Al 1.4999999935 0.4969169916 2.1715206069 +Al 1.4999999935 1.4999999935 2.0557243723 +Al 1.4999999935 2.5030829952 2.1715206069 +Al 2.4985221455 0.5014778413 2.1564207969 +Al 2.5030829952 1.4999999935 2.1715206069 +Al 2.4985221455 2.4985221455 2.1564207969 +O 1.4999999970 1.4999999970 2.6436309758 0 0 1 +K_POINTS {automatic} +8 8 1 1 1 0 + diff --git a/5_Al_surface/4_top_charge/Al001_peeled/al001_peeled.in b/5_Al_surface/4_top_charge/Al001_peeled/al001_peeled.in new file mode 100755 index 0000000..6a7149e --- /dev/null +++ b/5_Al_surface/4_top_charge/Al001_peeled/al001_peeled.in @@ -0,0 +1,76 @@ +&CONTROL + calculation = "scf", + pseudo_dir = "../../../Pseudo", + prefix = "Al" + outdir = "./tmp", +! restart_mode = 'restart' + wf_collect = .true. +/ +&SYSTEM + nosym = .false. ! danger! + ibrav = 0, + A = 2.8546 + nat = 36, + ntyp = 1, + ecutwfc = 40.D0, + ecutrho = 320.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , +! startingpot = 'file' +! startingwfc = 'atomic' +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4291457179 +Al 0.0000000000 1.0007151822 1.4309395020 +Al 0.0000000000 1.9992848093 1.4309395020 +Al 1.0007151822 0.0000000000 1.4309395020 +Al 0.9916775500 0.9916775500 1.4249834437 +Al 0.9916775500 2.0083224414 1.4249834437 +Al 1.9992848093 0.0000000000 1.4309395020 +Al 2.0083224414 0.9916775500 1.4249834437 +Al 2.0083224414 2.0083224414 1.4249834437 +Al 0.5012291195 0.5012291195 2.1565914875 +Al 0.4971216339 1.4999999958 2.1725092986 +Al 0.5012291195 2.4987708720 2.1565914875 +Al 1.4999999958 0.4971216339 2.1725092986 +Al 1.4999999958 1.4999999958 2.0556244476 +Al 1.4999999958 2.5028783576 2.1725092986 +Al 2.4987708720 0.5012291195 2.1565914875 +Al 2.5028783576 1.4999999958 2.1725092986 +Al 2.4987708720 2.4987708720 2.1565914875 +K_POINTS {automatic} +6 6 1 1 1 0 + diff --git a/5_Al_surface/4_top_charge/Al001_peeled/average.in b/5_Al_surface/4_top_charge/Al001_peeled/average.in new file mode 100644 index 0000000..4a10b46 --- /dev/null +++ b/5_Al_surface/4_top_charge/Al001_peeled/average.in @@ -0,0 +1,6 @@ +1 +Al001_charge.dat +1.D0 +1000 +3 +3.8144 diff --git a/5_Al_surface/4_top_charge/Al001_peeled/charge0.in b/5_Al_surface/4_top_charge/Al001_peeled/charge0.in new file mode 100644 index 0000000..f536be0 --- /dev/null +++ b/5_Al_surface/4_top_charge/Al001_peeled/charge0.in @@ -0,0 +1,6 @@ +&INPUTPP + prefix = 'Al', + outdir = './tmp', + filplot = 'Al001_charge.dat', + plot_num = 0 +/ diff --git a/5_Al_surface/4_top_charge/Charge_difference/chargediff.in b/5_Al_surface/4_top_charge/Charge_difference/chargediff.in new file mode 100644 index 0000000..176b5c5 --- /dev/null +++ b/5_Al_surface/4_top_charge/Charge_difference/chargediff.in @@ -0,0 +1,17 @@ +&INPUTPP +/ +&plot + nfile=3 + filepp(1)="../Al001_O_charge.dat" + filepp(2)="../Al001_peeled/Al001_charge.dat" + filepp(3)="../O_peeled/O_charge.dat" + weight(1)=1.0 + weight(2)=-1.0 + weight(3)=-1.0 + iflag=3 + output_format=5 + fileout="chargediff.xsf" +/ + + + diff --git a/5_Al_surface/4_top_charge/O_peeled/O_peeled.in b/5_Al_surface/4_top_charge/O_peeled/O_peeled.in new file mode 100755 index 0000000..9044414 --- /dev/null +++ b/5_Al_surface/4_top_charge/O_peeled/O_peeled.in @@ -0,0 +1,41 @@ +&CONTROL + calculation = "scf", + pseudo_dir = "../../../Pseudo", + prefix = "Al" + outdir = "./tmp", +! restart_mode = 'restart' + wf_collect = .true. +/ +&SYSTEM + nosym = .false. ! danger! + ibrav = 0, + A = 2.8546 + nat = 1, + ntyp = 1, + ecutwfc = 40.D0, + ecutrho = 320.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , +! startingpot = 'file' +! startingwfc = 'atomic' +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +O 1.0 O.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS (alat) +O 1.4999999993 1.4999999993 2.6435558304 0 0 1 +K_POINTS {automatic} +6 6 1 1 1 0 + diff --git a/5_Al_surface/4_top_charge/O_peeled/average.in b/5_Al_surface/4_top_charge/O_peeled/average.in new file mode 100644 index 0000000..0a6f5be --- /dev/null +++ b/5_Al_surface/4_top_charge/O_peeled/average.in @@ -0,0 +1,6 @@ +1 +O_charge.dat +1.D0 +1000 +3 +3.8144 diff --git a/5_Al_surface/4_top_charge/O_peeled/charge0.in b/5_Al_surface/4_top_charge/O_peeled/charge0.in new file mode 100644 index 0000000..15311ff --- /dev/null +++ b/5_Al_surface/4_top_charge/O_peeled/charge0.in @@ -0,0 +1,6 @@ +&INPUTPP + prefix = 'Al', + outdir = './tmp', + filplot = 'O_charge.dat', + plot_num = 0 +/ diff --git a/5_Al_surface/4_top_charge/README.md b/5_Al_surface/4_top_charge/README.md new file mode 100644 index 0000000..b8c11e0 --- /dev/null +++ b/5_Al_surface/4_top_charge/README.md @@ -0,0 +1,192 @@ +# Chemical bonding analysis: charge and potential + +In this tutorial we examine some ways to analyse the chemical bond between the O atom and the Al(001) surface. In particular we will focus on analysing the electronic charge density. + +Before continuing, let's regenerate the ground state charge density for the converged geometry and parameters. +We use a 6x6x1 k-point grid corresponding to 6 k-points, thus on a 16-core machine: + ``` + % mpirun -np 12 pw.x -npool 6 < al001_3x3_O-top.in >& al001_3x3_O-top.out & + % ls tmp/Ag.save + Al.pbe-n-kjpaw_psl.1.0.0.UPF paw.txt wfc1.dat ... wfc6.dat + O.pbe-n-kjpaw_psl.0.1.UPF + charge-density.dat data-file-schema.xml + ``` +This SCF run can take 5-10 minutes. Make sure the calculation is complete before continuing. + +### Electrostatic potential + +Let's start by looking at the planar-averaged electrostatic potential. As before, use `pp.x` and `average.x`. + ``` + % pp.x < pp_pot.in + % average.x < average_pot.in + % mv avg.dat avg_pot_Al001_O.dat <- NB later runs of average.x will overwrite "avg.dat" + % gnuplot + gnuplot> plot "avg_pot_Al001_O.dat" t "Average" w l,"" u 1:3 t "Macroscopic average" w l + ``` + +![potential](Ref/plot_pot.png?raw=true "potential") + +We note several things: + +- There is a gradient in the vacuum region. This is because the slab with oxygen on one side is now polar, and there is a long range dipolar interaction between images. This could effect some properties! We could mitigate it by increasing the vacuum size (with a penalty of slower calculation), by using a (thicker) symmetric slab with O on both sides, or by implementing a dipole correction in the vacuum (see keyword `dipfield`). +- The potential from the O atom is hardly visible (see the arrow) due to the averaging process across 3x3 cells. +- The potential in the Al layers is not precisely constant, indicating our slab is not really thick enough. +- By applying a second averaging step (the window size is defined in the last line of `average_pot.in`) we can determine the average value of the electrostatic potential (i.e. the macroscopic potential) inside the slab. This can be useful for aligning slab and bulk calculations. +- By comparing with the electrostatic potential of the clean surface, we can compute the work function change due to O adsorption (at 0.11ML coverage). + +However, this analysis doesn't really help with understanding the chemical bonding. + +### Charge density difference (CDD) + +This is a very powerful technique for analysing and understanding bonding. In particular, it allows us to analyse the charge redistribution after a chemical bond or interaction is formed. + + + +It is based on calculating the charge densities of the relaxed Al(001)/O system and of the A(001) and O atom in the same frozen geometries they have in the Al(001)/O case. The latter are called "peeled-off" geometries. In other words, for the peeled off Al(001) system, we take the converged Al(001)/O geometry, remove the O atom, and recompute the charge density (without relaxation). + +For the difference calculation to work, the three calculations must be done in exactly the same way (cell, cutoff, k-points, etc). The atoms must be in the same positions, otherwise the Δρ will just show huge spikes due to the shift in the total atomic charge density! + +It is highly important to do things neatly: use separate folders for the separate systems. + +This process is subtly different from the adsorption energy calculation, which used the _relaxed_ Al(001) surface and an O atom (or O2 molecule) in a _cubic box_ as reference. + +Let's calculate then the CDD as a difference in the planar averages and as a difference in the 2D densities: both are useful to understand the results. For reasons that will be clear later, we will call the input for `pp.x` "charge0.in", where 0 corresponds to the value of `plot_num` (valence charge density). + + ``` + % cat charge0.in + &INPUTPP + prefix = "Al", + outdir = "./tmp", + plot_num = 0 + filplot = "Al001_O_charge.dat" + / + &plot + iflag=3 + output_format=6 + fileout="Al001_O_charge.cube" + / + % pp.x < charge0.in + [...] + Writing data to file Al001_O_charge.dat + Reading data from file Al001_O_charge.dat + + Writing data to be plotted to file Al001_O_charge.cube + Plot Type: 3D Output format: Gaussian cube + ``` +The _unformatted_ charge density is written to "Al001_O_charge.dat", and the _formatted_ charge density is written to "Al001_O_charge.cube". The latter is an alternative file format to XSF, it can be opened for instance with VESTA (`% VESTA Al001_O_charge.cube`) + +Using `average.x` we compute the planar average of the _charge density_, reading the "Al001_O_charge.dat" file. + ``` + % average.x < average_charge.in + % mv avg.dat avg_Al001_O.dat + ``` +Now, we do the same for the two peeled off systems. Obviously, we have to do an SCF run first in each case. + ``` + % cd O_peeled + % mpirun -np 4 pw.x < O_peeled.in > O_peeled.out + % pp.x < charge0.in + % average.x < average.in + % mv avg.dat avg_O.dat + % + % cd ../Al001_peeled + % mpirun -np 6 pw.x -npool 6 < al001_peeled.in > al001_peeled.out + % pp.x < charge0.in + % average.x < average.in + % mv avg.dat avg_Al001.dat + ``` +Yes - it's bit tedious, just take your time. Now we collect the data and compute the difference. Let's do this in a separate folder. Use the UNIX command `paste` to collect the three avg.dat files together, and use `awk` to select the columns we want: + ``` + % cd ../Charge_difference + % paste ../avg_Al001_O.dat ../Al001_peeled/avg_Al001.dat ../O_peeled/avg_O.dat | awk '{print $1,$2,$5,$8,$2-$5-$8}' > avg_difference.dat + % gnuplot + gnuplot> + ``` +![charge](Ref/plot_charge.png?raw=true "charge") + +From our definition of Δρ, positive values will correspond to an accumulation of charge, and negative values to a depletion of charge. + +Thus: we observe + - Charge depletion around the Al atom + - Charge accumulation between Al and O, suggestive of covalent bonding + - A net charge transfer from Al to O, consistent with the higher electronegativity of O + - Formation of a dipole perpendicular to the surface + +We can get a more complete understanding by looking at the charge redistribution in 3D. The three charge densities in real space have already been computed, we just need to carry out the subtraction in some way. Fortunately it is straightforward to do this in quantum-ESPRESSO. + ``` + % cat chargediff.in + &INPUTPP + / + &plot + nfile=3 + filepp(1)="../Al001_O_charge.dat" + filepp(2)="../Al001_peeled/Al001_charge.dat" + filepp(3)="../O_peeled/O_charge.dat" + weight(1)=1.0 <: +ρ(Al001_O) + weight(2)=-1.0 <: -ρ(Al001) + weight(3)=-1.0 <: -ρ(O) + iflag=3 + output_format=5 + fileout="chargediff.xsf" + / + % pp.x < chargediff.in + [...] + MPI processes distributed on 1 nodes + Reading header from file ../Al001_O_charge.dat + Reading data from file ../Al001_O_charge.dat + Reading data from file ../Al001_peeled/Al001_charge.dat + Reading data from file ../O_peeled/O_charge.dat + + Writing data to be plotted to file chargediff.xsf + Plot Type: 3D Output format: XCrySDen + + % xcrysden --xsf chargediff.xsf <- isovalue of e.g. 0.05 + ``` + + + +Thus we confirm the charge depletion is centred around one Al atom, and slightly elongated along the Al-Al axes. For the on-top site, this is somewhat banal - a similar analysis should be more interesting for the hollow site. Try it! + +### Charge transfer and Bader charges + +The only thing that is missing is a numerical estimate of the charge transfer. We should integrate the charge density around the adsorbed O atom and compare with the value for the isolated atom (6 electrons, obviously). But this introduces a new problem. How to define the volume around the O atom? How to partition the charges? One could take the midpoint of the Al-O bond, but what about a hollow site adsorption? And what about the higher electronegativity of O? + +Indeed there are many ways to partition the charge: Atoms-in-molecules, Hirshfeld, Voronoi, formal charges, DDEC, etc... Here we will use the well-known AIM scheme of Bader ("Bader charges"), which is based on the charge density. Quoting from the Henklemann site: "Bader uses what are called zero flux surfaces to divide atoms. A zero flux surface is a 2-D surface on which the charge density is a minimum perpendicular to the surface. Typically in molecular systems, the charge density reaches a minimum between atoms and this is a natural place to separate atoms from each other." + +Two codes that offer this analysis (and more) are `bader` and `critic2`. +The ingredients are the same: we need the valence charge density (`plot_num=0`) but also the PAW all-electron charge density (`plot_num=21`) as a reference to allow the atomic volumes to be defined. +Note that this method requires a very dense real space (FFT) grid, so one should perform a convergence with `nr1, nr2, nr3`. + +Taking the Bader code, the output file "ACF.dat" contains the atomic charges. + + ``` + % pp.x < charge0.in <- already done above + % pp.x < charge21.in + % + % bader Al001_O_charge0.cube -ref Al001_O_charge21.cube + % + % cat ACF.dat + # X Y Z CHARGE MIN DIST ATOMIC VOL + -------------------------------------------------------------------------------- + 1 16.183237 16.183237 43.155298 2.858544 2.377244 497.997653 + 2 16.183237 5.394412 43.155298 2.971628 2.377255 501.735615 + [...] + 32 8.091618 8.091618 11.088886 2.080497 0.649342 80.792968 <- Al (top) + [...] + 36 13.479400 13.479400 11.633543 2.978900 2.426442 433.333846 + 37 8.091618 8.091618 14.260430 7.629474 2.176960 1904.246603 <- O + -------------------------------------------------------------------------------- + VACUUM CHARGE: 0.0000 + VACUUM VOLUME: 0.0000 + NUMBER OF ELECTRONS: 113.9994 + ``` +Note that O is #37, and the Al atom directly underneath is #32. + +Thus O has accepted 7.63-6.00=1.63 electrons from the surface, most of which is coming from the Al atom bonded to it (3.00-2.08=0.92e). + +It is interesting to view the shape of the integration volumes: + + ``` + % bader -p sum_atom 37 charge0.cube -ref charge21.cube + ``` + + diff --git a/5_Al_surface/4_top_charge/Ref/ACF.dat b/5_Al_surface/4_top_charge/Ref/ACF.dat new file mode 100644 index 0000000..7ec9b5b --- /dev/null +++ b/5_Al_surface/4_top_charge/Ref/ACF.dat @@ -0,0 +1,43 @@ + # X Y Z CHARGE MIN DIST ATOMIC VOL + -------------------------------------------------------------------------------- + 1 16.183237 16.183237 43.155298 2.858544 2.377244 497.997653 + 2 16.183237 5.394412 43.155298 2.971628 2.377255 501.735615 + 3 16.183237 10.788824 43.155298 2.912608 2.377250 485.660415 + 4 5.394412 16.183237 43.155298 2.971628 2.377255 501.495248 + 5 5.394412 5.394412 43.155298 3.085178 2.377265 506.601834 + 6 5.394412 10.788824 43.155298 3.026499 2.377260 491.875636 + 7 10.788824 16.183237 43.155298 2.912608 2.377250 485.837011 + 8 10.788824 5.394412 43.155298 3.026499 2.377260 491.836392 + 9 10.788824 10.788824 43.155298 2.967819 2.377255 477.154343 + 10 2.697206 2.697206 3.814425 3.004693 2.363941 112.624515 + 11 2.697206 8.091618 3.814425 2.986783 2.440823 112.001521 + 12 2.697206 13.486030 3.814425 3.052186 2.363957 114.488591 + 13 8.091618 2.697206 3.814425 2.986783 2.440823 112.001521 + 14 8.091618 8.091618 3.814425 2.946274 2.466761 111.393244 + 15 8.091618 13.486030 3.814425 3.036226 2.440813 113.939179 + 16 13.486030 2.697206 3.814425 3.052186 2.363957 114.488591 + 17 13.486030 8.091618 3.814425 3.036226 2.440813 113.939179 + 18 13.486030 13.486030 3.814425 3.099679 2.363972 116.352666 + 19 16.183237 16.183237 7.709401 3.101954 2.469354 118.466921 + 20 16.183237 5.398270 7.719078 3.014076 2.452376 114.390481 + 21 16.183237 10.784966 7.719078 2.961932 2.452396 112.286038 + 22 5.398270 16.183237 7.719078 3.014076 2.452376 114.390481 + 23 5.349517 5.349517 7.686948 3.025979 2.362104 114.042193 + 24 5.349517 10.833719 7.686948 3.025979 2.362123 114.042193 + 25 10.784966 16.183237 7.719078 2.961932 2.452396 112.286038 + 26 10.833719 5.349517 7.686948 3.025979 2.362123 114.042193 + 27 10.833719 10.833719 7.686948 3.025979 2.362144 114.042193 + 28 2.703836 2.703836 11.633543 2.858495 2.426412 385.019945 + 29 2.681679 8.091618 11.719411 2.849821 2.431772 287.003898 + 30 2.703836 13.479400 11.633543 2.918697 2.426427 408.610314 + 31 8.091618 2.681679 11.719411 2.849821 2.431772 287.003898 + 32 8.091618 8.091618 11.088886 2.080497 0.649342 80.792968 + 33 8.091618 13.501558 11.719411 2.911510 2.431755 309.014708 + 34 13.479400 2.703836 11.633543 2.918697 2.426427 408.737856 + 35 13.501558 8.091618 11.719411 2.911510 2.431755 309.009803 + 36 13.479400 13.479400 11.633543 2.978900 2.426442 433.333846 + 37 8.091618 8.091618 14.260430 7.629474 2.176960 1904.246603 + -------------------------------------------------------------------------------- + VACUUM CHARGE: 0.0000 + VACUUM VOLUME: 0.0000 + NUMBER OF ELECTRONS: 113.9994 diff --git a/5_Al_surface/4_top_charge/Ref/AVF.dat b/5_Al_surface/4_top_charge/Ref/AVF.dat new file mode 100644 index 0000000..5527ec7 --- /dev/null +++ b/5_Al_surface/4_top_charge/Ref/AVF.dat @@ -0,0 +1,40 @@ + Atom Volume(s) + ------------------------------------------------------------------------ + 1 ... 1 2 6 35 38 + 2 ... 12 17 19 48 251 + 3 ... 23 25 28 57 254 + 4 ... 83 106 118 122 124 + 5 ... 81 92 103 126 142 + 6 ... 82 96 100 127 144 + 7 ... 163 167 189 198 205 + 8 ... 170 174 178 200 209 + 9 ... 179 185 190 202 215 + 10 ... 43 44 49 65 66 67 75 89 104 105 107 + 11 ... 53 54 55 58 68 69 72 73 77 84 93 + 12 ... 39 60 61 64 70 71 79 98 113 114 115 + 13 ... 137 138 139 140 141 150 155 157 166 168 194 + 14 ... 143 151 153 159 176 + 15 ... 136 145 146 147 148 149 156 161 183 187 195 + 16 ... 7 208 218 220 221 222 233 234 235 244 255 + 17 ... 22 210 213 225 226 236 237 242 243 246 256 + 18 ... 31 216 217 228 230 231 232 238 239 248 257 + 19 ... 3 4 5 8 9 11 34 36 37 40 41 74 250 + 20 ... 13 14 15 16 18 20 50 252 + 21 ... 24 26 29 30 32 33 56 253 + 22 ... 85 86 88 101 102 119 123 134 + 23 ... 90 91 108 109 110 125 + 24 ... 95 97 112 116 117 128 + 25 ... 164 165 188 199 206 207 240 241 + 26 ... 171 172 173 192 201 223 + 27 ... 180 182 186 193 203 229 + 28 ... 45 46 47 76 87 + 29 ... 51 52 59 78 94 + 30 ... 42 62 63 80 99 + 31 ... 129 131 135 158 169 + 32 ... 111 121 152 154 160 175 177 181 191 + 33 ... 130 132 133 162 184 + 34 ... 10 196 219 224 245 + 35 ... 21 211 212 214 247 + 36 ... 27 197 204 227 249 + 37 ... 120 + ------------------------------------------------------------------------ diff --git a/5_Al_surface/4_top_charge/Ref/BCF.dat b/5_Al_surface/4_top_charge/Ref/BCF.dat new file mode 100644 index 0000000..bf1caf7 --- /dev/null +++ b/5_Al_surface/4_top_charge/Ref/BCF.dat @@ -0,0 +1,260 @@ + # X Y Z CHARGE ATOM DISTANCE + ------------------------------------------------------------------------- + 1 0.0000 0.0000 0.0000 0.0776 1 0.0001 + 2 14.3289 0.0000 0.3452 0.7370 1 1.8862 + 3 14.6660 0.0000 6.5596 0.2548 19 1.9037 + 4 0.0000 0.0000 7.7679 0.0771 19 0.0585 + 5 14.3289 0.0000 8.1132 0.4983 19 1.8978 + 6 0.0000 1.8543 0.3452 0.6944 1 1.8861 + 7 15.1717 2.6972 2.9346 0.4714 16 1.9015 + 8 0.0000 1.5172 6.5596 0.2335 19 1.9036 + 9 0.0000 1.8543 8.1132 0.4764 19 1.8977 + 10 15.3403 2.6972 11.3930 0.7276 34 1.8764 + 11 0.0000 1.6858 6.9048 0.0452 19 1.8679 + 12 0.0000 3.5401 0.3452 0.7936 2 1.8862 + 13 0.0000 3.7087 8.4584 0.2629 20 1.8443 + 14 0.0000 3.7087 6.9048 0.0322 20 1.8756 + 15 0.0000 3.5401 8.1132 0.1515 20 1.8995 + 16 0.0000 3.8772 6.5596 0.1843 20 1.9126 + 17 0.0000 5.3944 0.0000 0.0771 2 0.0001 + 18 0.0000 5.3944 7.7679 0.0779 20 0.0490 + 19 0.0000 7.2487 0.3452 0.7316 2 1.8862 + 20 0.0000 7.2487 8.1132 0.6924 20 1.8920 + 21 15.3403 8.0916 11.5656 0.7522 35 1.8452 + 22 15.3403 8.0916 3.2798 0.4242 17 1.9298 + 23 0.0000 8.9345 0.3452 0.6726 3 1.8862 + 24 0.0000 8.9345 8.1132 0.6403 21 1.8920 + 25 0.0000 10.7888 0.0000 0.0771 3 0.0001 + 26 0.0000 10.7888 7.7679 0.0779 21 0.0490 + 27 15.3403 13.4860 11.3930 0.7276 36 1.8764 + 28 0.0000 12.6431 0.3452 0.7936 3 1.8862 + 29 0.0000 12.3060 6.5596 0.1843 21 1.9126 + 30 0.0000 12.4746 8.4584 0.2629 21 1.8443 + 31 15.1717 13.4860 2.9346 0.4714 18 1.9015 + 32 0.0000 12.4746 6.9048 0.0322 21 1.8755 + 33 0.0000 12.6431 8.1132 0.1515 21 1.8995 + 34 0.0000 14.3289 8.1132 0.4764 19 1.8978 + 35 0.0000 14.3289 0.3452 0.6944 1 1.8862 + 36 0.0000 14.6660 6.5596 0.2335 19 1.9037 + 37 0.0000 14.4975 6.9048 0.0452 19 1.8679 + 38 1.8543 0.0000 0.3452 0.6551 1 1.8861 + 39 2.6972 15.1717 2.9346 0.4714 12 1.9015 + 40 1.5172 0.0000 6.5596 0.2141 19 1.9036 + 41 1.8543 0.0000 8.1132 0.4570 19 1.8977 + 42 2.6972 15.3403 11.3930 0.7276 30 1.8764 + 43 1.0114 2.6972 2.9346 0.4442 10 1.9016 + 44 1.0114 2.6972 4.6608 0.2824 10 1.8863 + 45 0.8429 2.6972 11.3930 0.7048 28 1.8765 + 46 2.6972 0.8429 11.3930 0.6674 28 1.8765 + 47 2.6972 4.5515 11.5656 0.7261 28 1.8489 + 48 1.8543 5.3944 0.3452 0.6847 2 1.8861 + 49 2.6972 4.3830 2.9346 0.5179 10 1.9016 + 50 1.8543 5.3944 7.7679 0.8063 20 1.8549 + 51 2.6972 6.2373 11.5656 0.8020 29 1.8608 + 52 0.8429 8.0916 11.5656 0.6905 29 1.8452 + 53 1.0114 8.0916 2.9346 0.3016 11 1.9016 + 54 2.8658 6.5744 5.0060 0.3234 11 1.9365 + 55 0.8429 8.0916 3.2798 0.3748 11 1.9299 + 56 1.8543 10.7888 7.7679 0.8063 21 1.8549 + 57 1.8543 10.7888 0.3452 0.6847 3 1.8861 + 58 2.8658 9.6088 5.0060 0.3234 11 1.9365 + 59 2.6972 9.9459 11.5656 0.8002 29 1.8607 + 60 2.6972 11.8003 2.9346 0.5179 12 1.9016 + 61 1.0114 13.4860 4.6608 0.2824 12 1.8863 + 62 0.8429 13.4860 11.3930 0.7048 30 1.8765 + 63 2.6972 11.6317 11.5656 0.7261 30 1.8490 + 64 1.0114 13.4860 2.9346 0.4442 12 1.9016 + 65 2.6972 1.0114 2.9346 0.4239 10 1.9016 + 66 2.6972 1.0114 4.6608 0.2617 10 1.8863 + 67 2.6972 4.3830 4.6608 0.1941 10 1.8863 + 68 2.6972 6.4059 2.9346 0.4243 11 1.9016 + 69 2.6972 9.7774 2.9346 0.4243 11 1.9015 + 70 2.6972 11.8003 4.6608 0.1941 12 1.8863 + 71 2.6972 15.1717 4.6608 0.2617 12 1.8863 + 72 2.6972 6.4059 4.6608 0.0312 11 1.8863 + 73 2.6972 9.7774 4.6608 0.0312 11 1.8863 + 74 1.6858 0.0000 6.9048 0.0447 19 1.8679 + 75 2.6972 2.6972 3.7977 0.0797 10 0.0168 + 76 2.6972 2.6972 11.5656 0.0746 28 0.0686 + 77 2.6972 8.0916 3.7977 0.0798 11 0.0168 + 78 2.6972 8.0916 11.7382 0.0738 29 0.0244 + 79 2.6972 13.4860 3.7977 0.0797 12 0.0168 + 80 2.6972 13.4860 11.5656 0.0746 30 0.0686 + 81 3.5401 5.3944 0.3452 0.7956 5 1.8862 + 82 3.5401 10.7888 0.3452 0.7956 6 1.8862 + 83 3.5401 0.0000 0.3452 0.7936 4 1.8862 + 84 4.3830 8.0916 2.9346 0.5257 11 1.9016 + 85 3.7087 0.0000 8.4584 0.2629 22 1.8443 + 86 3.5401 0.0000 8.1132 0.1515 22 1.8995 + 87 4.5515 2.6972 11.5656 0.6855 28 1.8489 + 88 3.8772 0.0000 6.5596 0.1843 22 1.9126 + 89 3.3715 3.8772 5.1786 0.0661 10 1.9257 + 90 3.5401 5.3944 7.0775 0.6247 23 1.9099 + 91 3.3715 5.3944 7.4227 0.4175 23 1.9961 + 92 5.3944 7.2487 0.3452 0.7496 5 1.8862 + 93 4.3830 8.0916 4.6608 0.1472 11 1.8863 + 94 4.2144 8.0916 10.7025 0.4833 29 1.8394 + 95 3.3715 10.7888 7.4227 0.4175 24 1.9961 + 96 5.3944 8.9345 0.3452 0.6909 6 1.8862 + 97 3.5401 10.7888 7.0775 0.6247 24 1.9099 + 98 3.3715 12.3060 5.1786 0.0661 12 1.9257 + 99 4.5515 13.4860 11.5656 0.6855 30 1.8489 + 100 5.3944 12.6431 0.3452 0.7526 6 1.8862 + 101 3.7087 0.0000 6.9048 0.0322 22 1.8756 + 102 5.3944 1.8543 7.7679 0.8064 22 1.8549 + 103 5.3944 3.5401 0.3452 0.7526 5 1.8862 + 104 4.3830 2.6972 2.9346 0.4953 10 1.9016 + 105 4.3830 2.6972 4.6608 0.1931 10 1.8863 + 106 5.3944 1.8543 0.3452 0.6847 4 1.8861 + 107 3.8772 3.3715 5.1786 0.0463 10 1.9257 + 108 5.3944 3.5401 7.0775 0.5818 23 1.9099 + 109 5.3944 3.3715 7.4227 0.3961 23 1.9961 + 110 6.4059 6.4059 8.9763 0.9277 23 1.9733 + 111 6.9116 7.0801 9.6668 0.3321 32 2.1066 + 112 6.4059 9.7774 8.9763 0.9277 24 1.9734 + 113 4.3830 13.4860 2.9346 0.4953 12 1.9016 + 114 4.3830 13.4860 4.6608 0.1931 12 1.8863 + 115 3.8772 12.8117 5.1786 0.0463 12 1.9257 + 116 5.3944 12.6431 7.0775 0.5818 24 1.9098 + 117 5.3944 12.8117 7.4227 0.3961 24 1.9961 + 118 5.3944 14.3289 0.3452 0.6847 4 1.8862 + 119 5.3944 14.3289 7.7679 0.8064 22 1.8550 + 120 8.0916 8.0916 14.6728 7.6292 37 0.4124 + 121 6.9116 9.1030 9.6668 0.2074 32 2.1066 + 122 5.3944 0.0000 0.0000 0.0771 4 0.0001 + 123 5.3944 0.0000 7.7679 0.0779 22 0.0490 + 124 7.2487 0.0000 0.3452 0.7316 4 1.8862 + 125 5.3944 5.3944 7.7679 0.0781 23 0.1029 + 126 5.3944 5.3944 0.0000 0.0771 5 0.0001 + 127 5.3944 10.7888 0.0000 0.0771 6 0.0001 + 128 5.3944 10.7888 7.7679 0.0781 24 0.1029 + 129 6.2373 2.6972 11.5656 0.8020 31 1.8608 + 130 6.2373 13.4860 11.5656 0.8020 33 1.8608 + 131 8.0916 0.8429 11.5656 0.6905 31 1.8452 + 132 8.0916 11.9688 10.7025 0.4833 33 1.8394 + 133 8.0916 15.3403 11.5656 0.7522 33 1.8452 + 134 7.2487 0.0000 8.1132 0.6923 22 1.8920 + 135 8.0916 4.2144 10.7025 0.4833 31 1.8394 + 136 8.0916 15.3403 3.2798 0.4242 15 1.9298 + 137 8.0916 1.0114 2.9346 0.3016 13 1.9016 + 138 6.5744 2.8658 5.0060 0.3234 13 1.9365 + 139 6.4059 2.6972 2.9346 0.4243 13 1.9016 + 140 6.4059 2.6972 4.6608 0.0312 13 1.8863 + 141 8.0916 4.3830 2.9346 0.5257 13 1.9016 + 142 7.2487 5.3944 0.3452 0.7102 5 1.8862 + 143 6.4059 8.0916 2.9346 0.7603 14 1.9016 + 144 7.2487 10.7888 0.3452 0.7102 6 1.8862 + 145 8.0916 11.8003 2.9346 0.5257 15 1.9016 + 146 6.5744 13.3174 5.0060 0.3234 15 1.9365 + 147 6.4059 13.4860 2.9346 0.4243 15 1.9016 + 148 6.4059 13.4860 4.6608 0.0312 15 1.8863 + 149 8.0916 15.1717 2.9346 0.3016 15 1.9015 + 150 8.0916 0.8429 3.2798 0.3748 13 1.9299 + 151 8.0916 6.4059 2.9346 0.7156 14 1.9016 + 152 7.0801 6.9116 9.6668 0.2901 32 2.1066 + 153 8.0916 9.7774 2.9346 0.7156 14 1.9015 + 154 7.0801 9.2716 9.6668 0.2901 32 2.1066 + 155 8.0916 4.3830 4.6608 0.1472 13 1.8863 + 156 8.0916 11.8003 4.6608 0.1472 15 1.8863 + 157 8.0916 2.6972 3.7977 0.0798 13 0.0168 + 158 8.0916 2.6972 11.7382 0.0738 31 0.0244 + 159 8.0916 8.0916 3.7977 0.0796 14 0.0168 + 160 8.0916 8.0916 11.0477 0.0887 32 0.0411 + 161 8.0916 13.4860 3.7977 0.0798 15 0.0168 + 162 8.0916 13.4860 11.7382 0.0738 33 0.0244 + 163 8.9345 0.0000 0.3452 0.6726 7 1.8862 + 164 8.9345 0.0000 8.1132 0.6404 25 1.8920 + 165 10.7888 1.8543 7.7679 0.8063 25 1.8549 + 166 9.6088 2.8658 5.0060 0.3234 13 1.9365 + 167 10.7888 1.8543 0.3452 0.6847 7 1.8861 + 168 9.7774 2.6972 2.9346 0.4243 13 1.9015 + 169 9.9459 2.6972 11.5656 0.8002 31 1.8607 + 170 10.7888 3.5401 0.3452 0.7956 8 1.8862 + 171 10.7888 3.5401 7.0775 0.6247 26 1.9099 + 172 10.7888 3.3715 7.4227 0.4175 26 1.9961 + 173 9.7774 6.4059 8.9763 0.9277 26 1.9734 + 174 8.9345 5.3944 0.3452 0.6909 8 1.8862 + 175 9.1030 6.9116 9.6668 0.2074 32 2.1066 + 176 9.7774 8.0916 2.9346 0.6751 14 1.9015 + 177 9.2716 7.0801 9.6668 0.2901 32 2.1066 + 178 10.7888 7.2487 0.3452 0.7102 8 1.8862 + 179 8.9345 10.7888 0.3452 0.6909 9 1.8862 + 180 9.7774 9.7774 8.9763 0.9277 27 1.9734 + 181 9.1030 9.2716 9.6668 0.2074 32 2.1066 + 182 10.7888 12.6431 7.0775 0.6247 27 1.9098 + 183 9.6088 13.3174 5.0060 0.3234 15 1.9365 + 184 9.9459 13.4860 11.5656 0.8002 33 1.8607 + 185 10.7888 12.6431 0.3452 0.7956 9 1.8862 + 186 10.7888 12.8117 7.4227 0.4175 27 1.9961 + 187 9.7774 13.4860 2.9346 0.4243 15 1.9015 + 188 10.7888 14.3289 7.7679 0.8063 25 1.8550 + 189 10.7888 14.3289 0.3452 0.6847 7 1.8862 + 190 10.7888 8.9345 0.3452 0.6515 9 1.8862 + 191 9.2716 9.1030 9.6668 0.1671 32 2.1066 + 192 12.6431 5.3944 7.0775 0.5818 26 1.9098 + 193 12.6431 10.7888 7.0775 0.5818 27 1.9098 + 194 9.7774 2.6972 4.6608 0.0312 13 1.8863 + 195 9.7774 13.4860 4.6608 0.0312 15 1.8863 + 196 11.6317 2.6972 11.5656 0.7261 34 1.8490 + 197 11.6317 13.4860 11.5656 0.7261 36 1.8490 + 198 10.7888 0.0000 0.0000 0.0771 7 0.0001 + 199 10.7888 0.0000 7.7679 0.0779 25 0.0490 + 200 10.7888 5.3944 0.0000 0.0771 8 0.0001 + 201 10.7888 5.3944 7.7679 0.0781 26 0.1029 + 202 10.7888 10.7888 0.0000 0.0771 9 0.0001 + 203 10.7888 10.7888 7.7679 0.0781 27 0.1029 + 204 13.4860 15.3403 11.3930 0.7650 36 1.8764 + 205 12.6431 0.0000 0.3452 0.7936 7 1.8862 + 206 12.3060 0.0000 6.5596 0.1843 25 1.9126 + 207 12.4746 0.0000 8.4584 0.2629 25 1.8443 + 208 11.8003 2.6972 2.9346 0.5179 16 1.9016 + 209 12.6431 5.3944 0.3452 0.7526 8 1.8862 + 210 11.8003 8.0916 2.9346 0.5257 17 1.9016 + 211 13.4860 6.2373 11.5656 0.8020 35 1.8608 + 212 11.9688 8.0916 10.7025 0.4833 35 1.8394 + 213 11.8003 8.0916 4.6608 0.1472 17 1.8863 + 214 13.4860 9.9459 11.5656 0.8002 35 1.8607 + 215 12.6431 10.7888 0.3452 0.7526 9 1.8862 + 216 11.8003 13.4860 2.9346 0.5179 18 1.9016 + 217 13.4860 15.1717 2.9346 0.4917 18 1.9015 + 218 13.4860 1.0114 4.6608 0.2824 16 1.8863 + 219 13.4860 0.8429 11.3930 0.7048 34 1.8765 + 220 11.8003 2.6972 4.6608 0.1941 16 1.8863 + 221 12.3060 3.3715 5.1786 0.0661 16 1.9257 + 222 13.4860 4.3830 2.9346 0.4953 16 1.9016 + 223 12.8117 5.3944 7.4227 0.3961 26 1.9961 + 224 13.4860 4.5515 11.5656 0.6855 34 1.8489 + 225 13.3174 6.5744 5.0060 0.3234 17 1.9365 + 226 13.3174 9.6088 5.0060 0.3234 17 1.9365 + 227 13.4860 11.6317 11.5656 0.6855 36 1.8490 + 228 13.4860 11.8003 2.9346 0.4953 18 1.9016 + 229 12.8117 10.7888 7.4227 0.3961 27 1.9961 + 230 12.3060 12.8117 5.1786 0.0661 18 1.9257 + 231 11.8003 13.4860 4.6608 0.1941 18 1.8863 + 232 13.4860 15.1717 4.6608 0.2824 18 1.8863 + 233 13.4860 1.0114 2.9346 0.4442 16 1.9016 + 234 13.4860 4.3830 4.6608 0.1931 16 1.8863 + 235 12.8117 3.8772 5.1786 0.0463 16 1.9257 + 236 13.4860 6.4059 2.9346 0.4243 17 1.9016 + 237 13.4860 9.7774 2.9346 0.4243 17 1.9015 + 238 13.4860 11.8003 4.6608 0.1931 18 1.8863 + 239 12.8117 12.3060 5.1786 0.0463 18 1.9257 + 240 12.4746 0.0000 6.9048 0.0322 25 1.8755 + 241 12.6431 0.0000 8.1132 0.1515 25 1.8995 + 242 13.4860 6.4059 4.6608 0.0312 17 1.8863 + 243 13.4860 9.7774 4.6608 0.0312 17 1.8863 + 244 13.4860 2.6972 3.7977 0.0797 16 0.0168 + 245 13.4860 2.6972 11.5656 0.0746 34 0.0686 + 246 13.4860 8.0916 3.7977 0.0798 17 0.0168 + 247 13.4860 8.0916 11.7382 0.0738 35 0.0244 + 248 13.4860 13.4860 3.7977 0.0797 18 0.0168 + 249 13.4860 13.4860 11.5656 0.0746 36 0.0686 + 250 14.4975 0.0000 6.9048 0.0457 19 1.8679 + 251 14.3289 5.3944 0.3452 0.6847 2 1.8862 + 252 14.3289 5.3944 7.7679 0.8064 20 1.8550 + 253 14.3289 10.7888 7.7679 0.8064 21 1.8550 + 254 14.3289 10.7888 0.3452 0.6847 3 1.8862 + 255 15.1717 2.6972 4.6608 0.2617 16 1.8863 + 256 15.1717 8.0916 2.9346 0.3016 17 1.9015 + 257 15.1717 13.4860 4.6608 0.2617 18 1.8863 + ------------------------------------------------------------------------- diff --git a/5_Al_surface/4_top_charge/Ref/CDD.png b/5_Al_surface/4_top_charge/Ref/CDD.png new file mode 100644 index 0000000..cdecd60 Binary files /dev/null and b/5_Al_surface/4_top_charge/Ref/CDD.png differ diff --git a/5_Al_surface/4_top_charge/Ref/CDD_3D.png b/5_Al_surface/4_top_charge/Ref/CDD_3D.png new file mode 100644 index 0000000..8138df8 Binary files /dev/null and b/5_Al_surface/4_top_charge/Ref/CDD_3D.png differ diff --git a/5_Al_surface/4_top_charge/Ref/al001_3x3_O-top.out b/5_Al_surface/4_top_charge/Ref/al001_3x3_O-top.out new file mode 100644 index 0000000..e9d0f43 --- /dev/null +++ b/5_Al_surface/4_top_charge/Ref/al001_3x3_O-top.out @@ -0,0 +1,550 @@ + + Program PWSCF v.6.7MaX starts on 20May2025 at 20:10: 4 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 6 processor cores + Number of MPI processes: 6 + Threads/MPI process: 1 + + MPI processes distributed on 1 nodes + K-points division: npool = 6 + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 3 + file Al.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized + file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized + + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 6665 3341 885 1092149 386353 53631 + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.3944 a.u. + unit-cell volume = 11302.2493 (a.u.)^3 + number of atoms/cell = 37 + number of atomic types = 2 + number of electrons = 114.00 + number of Kohn-Sham states= 68 + kinetic-energy cutoff = 40.0000 Ry + charge density cutoff = 320.0000 Ry + scf convergence threshold = 1.0E-07 + mixing beta = 0.5000 + number of iterations used = 8 local-TF mixing + Exchange-correlation= SLA PW PBX PBC + ( 1 4 3 4 0 0 0) + + celldm(1)= 5.394412 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 3.000000 0.000000 0.000000 ) + a(2) = ( 0.000000 3.000000 0.000000 ) + a(3) = ( 0.000000 0.000000 8.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 0.333333 0.000000 0.000000 ) + b(2) = ( 0.000000 0.333333 0.000000 ) + b(3) = ( 0.000000 0.000000 0.125000 ) + + + PseudoPot. # 1 for Al read from file: + ../../Pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF + MD5 check sum: dd5adf945272da8132fc805c9e56c2d6 + Pseudo is Projector augmented-wave + core cor, Zval = 3.0 + Generated using "atomic" code by A. Dal Corso v.5.1 + Shape of augmentation charge: PSQ + Using radial grid of 1135 points, 6 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + Q(r) pseudized with 0 coefficients + + + PseudoPot. # 2 for O read from file: + ../../Pseudo/O.pbe-n-kjpaw_psl.0.1.UPF + MD5 check sum: 0234752ac141de4415c5fc33072bef88 + Pseudo is Projector augmented-wave + core cor, Zval = 6.0 + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Shape of augmentation charge: BESSEL + Using radial grid of 1095 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + Q(r) pseudized with 0 coefficients + + + atomic species valence mass pseudopotential + Al 3.00 1.00000 Al( 1.00) + O 6.00 1.00000 O ( 1.00) + + 8 Sym. Ops. (no inversion) found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 Al tau( 2) = ( 0.0000000 1.0000000 0.0000000 ) + 3 Al tau( 3) = ( 0.0000000 2.0000000 0.0000000 ) + 4 Al tau( 4) = ( 1.0000000 0.0000000 0.0000000 ) + 5 Al tau( 5) = ( 1.0000000 1.0000000 0.0000000 ) + 6 Al tau( 6) = ( 1.0000000 2.0000000 0.0000000 ) + 7 Al tau( 7) = ( 2.0000000 0.0000000 0.0000000 ) + 8 Al tau( 8) = ( 2.0000000 1.0000000 0.0000000 ) + 9 Al tau( 9) = ( 2.0000000 2.0000000 0.0000000 ) + 10 Al tau( 10) = ( 0.5000000 0.5000000 0.7071068 ) + 11 Al tau( 11) = ( 0.5000000 1.5000000 0.7071068 ) + 12 Al tau( 12) = ( 0.5000000 2.5000000 0.7071068 ) + 13 Al tau( 13) = ( 1.5000000 0.5000000 0.7071068 ) + 14 Al tau( 14) = ( 1.5000000 1.5000000 0.7071068 ) + 15 Al tau( 15) = ( 1.5000000 2.5000000 0.7071068 ) + 16 Al tau( 16) = ( 2.5000000 0.5000000 0.7071068 ) + 17 Al tau( 17) = ( 2.5000000 1.5000000 0.7071068 ) + 18 Al tau( 18) = ( 2.5000000 2.5000000 0.7071068 ) + 19 Al tau( 19) = ( 0.0000000 0.0000000 1.4291457 ) + 20 Al tau( 20) = ( 0.0000000 1.0007152 1.4309395 ) + 21 Al tau( 21) = ( 0.0000000 1.9992848 1.4309395 ) + 22 Al tau( 22) = ( 1.0007152 0.0000000 1.4309395 ) + 23 Al tau( 23) = ( 0.9916776 0.9916776 1.4249834 ) + 24 Al tau( 24) = ( 0.9916776 2.0083224 1.4249834 ) + 25 Al tau( 25) = ( 1.9992848 0.0000000 1.4309395 ) + 26 Al tau( 26) = ( 2.0083224 0.9916776 1.4249834 ) + 27 Al tau( 27) = ( 2.0083224 2.0083224 1.4249834 ) + 28 Al tau( 28) = ( 0.5012291 0.5012291 2.1565915 ) + 29 Al tau( 29) = ( 0.4971216 1.5000000 2.1725093 ) + 30 Al tau( 30) = ( 0.5012291 2.4987709 2.1565915 ) + 31 Al tau( 31) = ( 1.5000000 0.4971216 2.1725093 ) + 32 Al tau( 32) = ( 1.5000000 1.5000000 2.0556244 ) + 33 Al tau( 33) = ( 1.5000000 2.5028784 2.1725093 ) + 34 Al tau( 34) = ( 2.4987709 0.5012291 2.1565915 ) + 35 Al tau( 35) = ( 2.5028784 1.5000000 2.1725093 ) + 36 Al tau( 36) = ( 2.4987709 2.4987709 2.1565915 ) + 37 O tau( 37) = ( 1.5000000 1.5000000 2.6435558 ) + + number of k points= 6 Marzari-Vanderbilt smearing, width (Ry)= 0.0500 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0277778 0.0277778 0.0000000), wk = 0.2222222 + k( 2) = ( 0.0277778 0.0833333 0.0000000), wk = 0.4444444 + k( 3) = ( 0.0277778 0.1388889 0.0000000), wk = 0.4444444 + k( 4) = ( 0.0833333 0.0833333 0.0000000), wk = 0.2222222 + k( 5) = ( 0.0833333 0.1388889 0.0000000), wk = 0.4444444 + k( 6) = ( 0.1388889 0.1388889 0.0000000), wk = 0.2222222 + + Dense grid: 1092149 G-vectors FFT dimensions: ( 96, 96, 250) + + Smooth grid: 386353 G-vectors FFT dimensions: ( 72, 72, 180) + + Estimated max dynamical RAM per process > 1.76 GB + + Estimated total dynamical RAM > 10.59 GB + + Initial potential from superposition of free atoms + + starting charge 113.91755, renormalised to 114.00000 + + negative rho (up, down): 5.527E-04 0.000E+00 + Starting wfcs are 148 randomized atomic wfcs + Checking if some PAW data can be deallocated... + + total cpu time spent up to now is 20.2 secs + + Self-consistent Calculation + + iteration # 1 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 3.7 + + negative rho (up, down): 5.837E-08 0.000E+00 + + total cpu time spent up to now is 72.2 secs + + total energy = -1463.01387602 Ry + estimated scf accuracy < 2.48619239 Ry + + iteration # 2 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.18E-03, avg # of iterations = 2.5 + + total cpu time spent up to now is 107.5 secs + + total energy = -1463.00884932 Ry + estimated scf accuracy < 1.19831840 Ry + + iteration # 3 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.05E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 139.5 secs + + total energy = -1463.04003931 Ry + estimated scf accuracy < 0.40388250 Ry + + iteration # 4 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 3.54E-04, avg # of iterations = 3.8 + + total cpu time spent up to now is 173.4 secs + + total energy = -1463.06440117 Ry + estimated scf accuracy < 0.29805176 Ry + + iteration # 5 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.61E-04, avg # of iterations = 2.5 + + total cpu time spent up to now is 204.0 secs + + total energy = -1463.08574200 Ry + estimated scf accuracy < 0.06402436 Ry + + iteration # 6 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.62E-05, avg # of iterations = 9.7 + + total cpu time spent up to now is 256.7 secs + + total energy = -1463.08350342 Ry + estimated scf accuracy < 0.11792497 Ry + + iteration # 7 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.62E-05, avg # of iterations = 3.0 + + total cpu time spent up to now is 293.3 secs + + total energy = -1463.09284630 Ry + estimated scf accuracy < 0.04977638 Ry + + iteration # 8 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 4.37E-05, avg # of iterations = 1.2 + + total cpu time spent up to now is 318.2 secs + + total energy = -1463.09431947 Ry + estimated scf accuracy < 0.01728626 Ry + + iteration # 9 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.52E-05, avg # of iterations = 2.0 + + negative rho (up, down): 3.628E-02 0.000E+00 + + total cpu time spent up to now is 368.8 secs + + total energy = -1463.09298735 Ry + estimated scf accuracy < 0.01051848 Ry + + iteration # 10 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.23E-06, avg # of iterations = 10.2 + + negative rho (up, down): 2.385E-02 0.000E+00 + + total cpu time spent up to now is 444.1 secs + + total energy = -1463.09532054 Ry + estimated scf accuracy < 0.02005525 Ry + + iteration # 11 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.23E-06, avg # of iterations = 2.0 + + negative rho (up, down): 1.391E-03 0.000E+00 + + total cpu time spent up to now is 492.8 secs + + total energy = -1463.08960345 Ry + estimated scf accuracy < 0.01653519 Ry + + iteration # 12 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.23E-06, avg # of iterations = 5.5 + + negative rho (up, down): 4.905E-03 0.000E+00 + + total cpu time spent up to now is 554.5 secs + + total energy = -1463.09466778 Ry + estimated scf accuracy < 0.01595649 Ry + + iteration # 13 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 9.23E-06, avg # of iterations = 1.0 + + negative rho (up, down): 3.273E-03 0.000E+00 + + total cpu time spent up to now is 638.2 secs + + total energy = -1463.09305413 Ry + estimated scf accuracy < 0.00611028 Ry + + iteration # 14 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.36E-06, avg # of iterations = 3.8 + + negative rho (up, down): 2.023E-03 0.000E+00 + + total cpu time spent up to now is 703.9 secs + + total energy = -1463.09465474 Ry + estimated scf accuracy < 0.00261329 Ry + + iteration # 15 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 2.29E-06, avg # of iterations = 1.3 + + negative rho (up, down): 1.191E-03 0.000E+00 + + total cpu time spent up to now is 761.6 secs + + total energy = -1463.09466322 Ry + estimated scf accuracy < 0.00076858 Ry + + iteration # 16 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 6.74E-07, avg # of iterations = 3.0 + + negative rho (up, down): 5.752E-04 0.000E+00 + + total cpu time spent up to now is 820.3 secs + + total energy = -1463.09465884 Ry + estimated scf accuracy < 0.00015222 Ry + + iteration # 17 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 7.7 + + negative rho (up, down): 6.835E-04 0.000E+00 + + total cpu time spent up to now is 890.7 secs + + total energy = -1463.09473090 Ry + estimated scf accuracy < 0.00029181 Ry + + iteration # 18 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 1.5 + + negative rho (up, down): 6.080E-04 0.000E+00 + + total cpu time spent up to now is 935.7 secs + + total energy = -1463.09472480 Ry + estimated scf accuracy < 0.00008361 Ry + + iteration # 19 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 7.33E-08, avg # of iterations = 3.2 + + negative rho (up, down): 5.296E-04 0.000E+00 + + total cpu time spent up to now is 991.4 secs + + total energy = -1463.09473182 Ry + estimated scf accuracy < 0.00000622 Ry + + iteration # 20 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.46E-09, avg # of iterations = 10.2 + + negative rho (up, down): 5.489E-04 0.000E+00 + + total cpu time spent up to now is 1066.9 secs + + total energy = -1463.09473663 Ry + estimated scf accuracy < 0.00001046 Ry + + iteration # 21 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 5.46E-09, avg # of iterations = 2.0 + + negative rho (up, down): 5.854E-04 0.000E+00 + + total cpu time spent up to now is 1135.0 secs + + total energy = -1463.09473703 Ry + estimated scf accuracy < 0.00000117 Ry + + iteration # 22 ecut= 40.00 Ry beta= 0.50 + Davidson diagonalization with overlap + ethr = 1.03E-09, avg # of iterations = 6.5 + + negative rho (up, down): 5.465E-04 0.000E+00 + + total cpu time spent up to now is 1172.2 secs + + End of self-consistent calculation + + k = 0.0278 0.0278 0.0000 ( 48321 PWs) bands (ev): + + -16.7986 -10.6350 -9.2734 -8.9732 -8.9669 -8.3135 -8.3045 -7.6354 + -7.6298 -7.3254 -7.1369 -6.9788 -6.9671 -6.6835 -6.6613 -6.0260 + -6.0075 -5.5640 -5.4854 -5.3668 -5.3622 -4.9158 -4.8461 -4.7324 + -4.3119 -3.9345 -3.4662 -3.4455 -3.3533 -3.3205 -2.8612 -2.8518 + -2.8015 -2.4141 -2.2874 -2.2871 -2.1895 -2.1811 -2.1417 -2.0477 + -2.0313 -2.0019 -1.8629 -1.7998 -1.6429 -1.4351 -1.2067 -1.0377 + -0.9325 -0.8757 -0.7346 -0.6832 -0.6026 -0.5146 -0.4895 -0.4432 + -0.2885 -0.2284 -0.0055 0.0450 0.0916 0.1867 0.2563 0.2999 + 0.3493 0.4049 0.6661 0.9064 + + k = 0.0278 0.0833 0.0000 ( 48286 PWs) bands (ev): + + -16.7985 -10.5234 -9.5230 -9.1634 -8.8598 -8.1999 -8.1763 -7.8710 + -7.5439 -7.5220 -7.2157 -7.0269 -6.8658 -6.5457 -6.2244 -6.0523 + -5.9177 -5.8984 -5.4102 -5.2763 -4.7797 -4.6273 -4.6189 -4.4740 + -4.2332 -4.1240 -3.9928 -3.8316 -3.3637 -3.3435 -3.3031 -3.0782 + -2.8296 -2.6338 -2.5530 -2.4749 -2.4196 -2.2499 -2.1043 -2.0731 + -1.9955 -1.9272 -1.8112 -1.7634 -1.6784 -1.3958 -1.2773 -1.2676 + -1.2467 -1.0922 -0.9950 -0.9373 -0.8169 -0.6934 -0.4661 -0.2655 + -0.1598 -0.0051 0.0140 0.2589 0.3285 0.4305 0.5390 0.6486 + 0.7083 0.8715 0.9970 1.0344 + + k = 0.0278 0.1389 0.0000 ( 48332 PWs) bands (ev): + + -16.7985 -10.3005 -9.9668 -8.9442 -8.6396 -8.6136 -8.3095 -7.9799 + -7.6517 -7.3065 -6.9844 -6.8124 -6.6734 -6.6528 -6.4712 -6.3246 + -5.7037 -5.3524 -5.2018 -5.0626 -4.8857 -4.5667 -4.4326 -4.4014 + -4.2621 -4.1236 -4.0126 -3.7838 -3.6739 -3.5117 -3.3355 -3.1617 + -3.1437 -2.9088 -2.8233 -2.6444 -2.5559 -2.3212 -2.2729 -2.2194 + -2.0131 -1.8830 -1.8472 -1.7734 -1.7428 -1.6362 -1.5867 -1.4833 + -1.4189 -1.2065 -1.0786 -0.8742 -0.6272 -0.5820 -0.3312 -0.2399 + -0.0509 -0.0216 0.1821 0.3509 0.4590 0.5457 0.5752 0.6181 + 0.7528 1.0716 1.2310 1.4688 + + k = 0.0833 0.0833 0.0000 ( 48259 PWs) bands (ev): + + -16.7985 -10.4119 -9.4149 -9.4095 -9.0534 -8.4193 -8.0749 -8.0605 + -7.4390 -7.4270 -7.0926 -6.9107 -6.4675 -6.4442 -6.1264 -6.1090 + -5.9976 -5.8829 -5.1541 -5.1531 -4.9885 -4.5398 -4.5241 -4.5001 + -4.1401 -4.0583 -4.0082 -3.5922 -3.5646 -3.3092 -3.2905 -3.2634 + -3.2196 -3.1583 -3.1205 -3.1203 -2.5501 -2.2954 -2.2925 -2.2582 + -2.2045 -1.8482 -1.7741 -1.6734 -1.4487 -1.2694 -1.0669 -1.0184 + -0.9685 -0.8707 -0.7657 -0.7463 -0.7221 -0.7087 -0.5989 -0.4215 + -0.3655 -0.1691 0.0561 0.1311 0.3236 0.5576 0.5862 0.5919 + 0.7875 0.8662 1.0250 1.0879 + + k = 0.0833 0.1389 0.0000 ( 48265 PWs) bands (ev): + + -16.7985 -10.1891 -9.8557 -9.1909 -8.8598 -8.8342 -8.5044 -7.8496 + -7.5232 -7.2151 -6.8892 -6.7053 -6.5621 -6.3721 -5.9017 -5.7313 + -5.6040 -5.5925 -5.5712 -5.4041 -5.2409 -4.6441 -4.3152 -4.3028 + -4.2746 -3.9900 -3.9296 -3.8429 -3.7159 -3.5966 -3.5322 -3.3680 + -3.2359 -3.0676 -3.0030 -2.8610 -2.8055 -2.6967 -2.5262 -2.4117 + -2.3540 -1.9645 -1.8234 -1.7658 -1.5430 -1.4689 -1.2815 -1.1183 + -1.0743 -0.7500 -0.6625 -0.5972 -0.5428 -0.4815 -0.4199 -0.3568 + -0.2814 -0.0133 0.0500 0.3501 0.4418 0.6562 0.7047 0.7303 + 0.7702 0.9094 0.9692 1.1784 + + k = 0.1389 0.1389 0.0000 ( 48221 PWs) bands (ev): + + -16.7985 -9.9667 -9.6360 -9.6314 -9.3014 -8.6153 -8.2949 -8.2769 + -7.9578 -6.4953 -6.3544 -6.3392 -6.2149 -6.1090 -6.0328 -6.0112 + -5.8176 -5.3998 -5.3685 -5.0775 -5.0536 -5.0391 -5.0191 -4.7153 + -4.7088 -4.0944 -4.0804 -3.8091 -3.7451 -3.7121 -3.4774 -3.3375 + -3.1404 -3.0829 -3.0041 -2.9484 -2.7573 -2.7420 -2.4615 -2.3510 + -2.1726 -2.0006 -1.8562 -1.7573 -1.6045 -1.5933 -1.3303 -1.2181 + -1.2137 -1.0838 -0.9382 -0.9126 -0.6478 -0.3950 -0.1792 -0.0342 + 0.2409 0.2817 0.2948 0.5968 0.6344 0.7049 0.7368 0.7623 + 0.8116 0.9419 0.9521 1.0675 + + the Fermi energy is -0.0981 ev + +! total energy = -1463.09473733 Ry + + total all-electron energy = -17633.081767 Ry + estimated scf accuracy < 0.00000004 Ry + smearing contrib. (-TS) = 0.00612703 Ry + internal energy E=F+TS = -1463.10086436 Ry + + The total energy is F=E-TS. E is the sum of the following terms: + one-electron contribution = -1641.84065538 Ry + hartree contribution = 849.59784036 Ry + xc contribution = -98.56149951 Ry + ewald contribution = 685.66189529 Ry + one-center paw contrib. = -1257.95844512 Ry + + convergence has been achieved in 22 iterations + + Writing output data file ./tmp/Al.save/ + + init_run : 8.79s CPU 20.04s WALL ( 1 calls) + electrons : 638.73s CPU 1152.22s WALL ( 1 calls) + + Called by init_run: + wfcinit : 5.12s CPU 13.68s WALL ( 1 calls) + potinit : 1.77s CPU 2.73s WALL ( 1 calls) + hinit0 : 0.84s CPU 1.03s WALL ( 1 calls) + + Called by electrons: + c_bands : 249.85s CPU 604.93s WALL ( 22 calls) + sum_band : 51.49s CPU 114.09s WALL ( 22 calls) + v_of_rho : 21.05s CPU 37.26s WALL ( 23 calls) + newd : 12.79s CPU 42.53s WALL ( 23 calls) + PAW_pot : 17.37s CPU 20.05s WALL ( 23 calls) + mix_rho : 282.68s CPU 326.92s WALL ( 22 calls) + + Called by c_bands: + init_us_2 : 5.24s CPU 16.26s WALL ( 45 calls) + cegterg : 196.47s CPU 538.98s WALL ( 22 calls) + + Called by *egterg: + cdiaghg : 0.54s CPU 0.84s WALL ( 110 calls) + h_psi : 145.54s CPU 415.35s WALL ( 111 calls) + s_psi : 26.60s CPU 77.72s WALL ( 111 calls) + g_psi : 0.27s CPU 0.38s WALL ( 88 calls) + + Called by h_psi: + h_psi:calbec : 36.02s CPU 189.11s WALL ( 111 calls) + vloc_psi : 81.71s CPU 95.65s WALL ( 111 calls) + add_vuspsi : 27.57s CPU 129.50s WALL ( 111 calls) + + General routines + calbec : 45.72s CPU 224.15s WALL ( 133 calls) + fft : 17.24s CPU 19.86s WALL ( 297 calls) + ffts : 181.85s CPU 199.02s WALL ( 8632 calls) + fftw : 85.65s CPU 95.96s WALL ( 9640 calls) + interpolate : 1.84s CPU 2.33s WALL ( 23 calls) + + Parallel routines + + PWSCF : 10m47.69s CPU 19m32.76s WALL + + + This run was terminated on: 20:29:37 20May2025 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG +Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DIVIDE_BY_ZERO IEEE_UNDERFLOW_FLAG diff --git a/5_Al_surface/4_top_charge/Ref/atoms.dat b/5_Al_surface/4_top_charge/Ref/atoms.dat new file mode 100755 index 0000000..97257b1 --- /dev/null +++ b/5_Al_surface/4_top_charge/Ref/atoms.dat @@ -0,0 +1,7 @@ +# A = 2.8546 +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4291457179 +Al 0.4971216339 1.4999999958 2.1725092986 +Al 1.4999999958 1.4999999958 2.0556244476 +O 1.4999999993 1.4999999993 2.6435558304 0 0 1 diff --git a/5_Al_surface/4_top_charge/Ref/avg.dat b/5_Al_surface/4_top_charge/Ref/avg.dat new file mode 100644 index 0000000..83e8bf0 --- /dev/null +++ b/5_Al_surface/4_top_charge/Ref/avg.dat @@ -0,0 +1,1000 @@ + 0.000000000 -0.658608840 -0.651936469 + 0.043155298 -0.658255478 -0.651624491 + 0.086310595 -0.656563824 -0.650016538 + 0.129465893 -0.653550635 -0.647128735 + 0.172621190 -0.649241541 -0.642984636 + 0.215776488 -0.643670678 -0.637614834 + 0.258931786 -0.636879787 -0.631056539 + 0.302087083 -0.628916946 -0.623353133 + 0.345242381 -0.619835292 -0.614553644 + 0.388397678 -0.609692063 -0.604712123 + 0.431552976 -0.598548089 -0.593886909 + 0.474708274 -0.586467598 -0.582139875 + 0.517863571 -0.573518009 -0.569535734 + 0.561018869 -0.559769450 -0.556141515 + 0.604174166 -0.545293897 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+#!/opt/homebrew/bin/gnuplot +####!/usr/bin/gnuplot +set term pngcairo enhanced size 800,400 +set output "plot_charge.png" + +set xlabel "z-coordinate (au) +set ylabel "Charge (au)" +set key above +#set arrow 1 from 20,0 to 15,0.1 +# A = 2.8546 +#Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +#Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +#Al 0.0000000000 0.0000000000 1.4291457179 +#Al 0.4971216339 1.4999999958 2.1725092986 +#Al 1.4999999958 1.4999999958 2.0556244476 +#O 1.4999999993 1.4999999993 2.6435558304 0 0 1 +alat=2.8546/0.529177 +set arrow 1 from 0.0,graph 0 to 0.0,graph 1 nohead dt 4 lc "black" +set arrow 2 from 0.70710*alat,graph 0 to 0.70710*alat,graph 1 nohead dt 4 lc "black" +set arrow 4 from 1.4291457179*alat,graph 0 to 1.4291457179*alat,graph 1 nohead dt 4 lc "black" +set arrow 5 from 2.1725092986*alat,graph 0 to 2.1725092986*alat,graph 1 nohead dt 4 lc "black" +set arrow 6 from 2.6435*alat,graph 0 to 2.6435*alat,graph 1 nohead dt 4 lc "red" +plot "avg_difference.dat" u 1:2 t "Al001/O" w l lc "black","" u 1:3 t "Al001" w l dt 2 lc "forest-green","" u 1:4 t "O" w l lw 2 lc "red",0 t "" w l lt 0,\ + "" u 1:($5*10-0.01) t "Difference (x10)" w l lc "blue",-0.01 t "" w l lt 0 +set term x11 +set out +replot diff --git a/5_Al_surface/4_top_charge/Ref/plot_charge.png b/5_Al_surface/4_top_charge/Ref/plot_charge.png new file mode 100644 index 0000000..6b51897 Binary files /dev/null and b/5_Al_surface/4_top_charge/Ref/plot_charge.png differ diff --git a/5_Al_surface/4_top_charge/Ref/plot_pot.gnu b/5_Al_surface/4_top_charge/Ref/plot_pot.gnu new file mode 100644 index 0000000..39632b8 --- /dev/null +++ b/5_Al_surface/4_top_charge/Ref/plot_pot.gnu @@ -0,0 +1,17 @@ +#!/opt/homebrew/bin/gnuplot +####!/usr/bin/gnuplot +set term pngcairo enhanced size 800,400 +set output "plot_pot.png" + +set xlabel "z-coordinate (au) +set ylabel "Potential (Ry)" +set key above +set arrow 1 from 20,0 to 15,0.1 +plot "avg_pot_Al001_O.dat" t "Average" w l lw 2 lc "black",\ + "" u 1:3 t "Macroscopic average" w l lw 1 dt 2 lc "red",\ + "" u ($1+43.112142302):2 t "" w l lw 2 lc "black",\ + "" u ($1+43.112142302):3 t "" w l lw 1 dt 2 lc "red" + +set term x11 +set out +replot diff --git a/5_Al_surface/4_top_charge/Ref/plot_pot.png b/5_Al_surface/4_top_charge/Ref/plot_pot.png new file mode 100644 index 0000000..1dd6a22 Binary files /dev/null and b/5_Al_surface/4_top_charge/Ref/plot_pot.png differ diff --git a/5_Al_surface/4_top_charge/Ref/volumes.png b/5_Al_surface/4_top_charge/Ref/volumes.png new file mode 100644 index 0000000..0cf0ffe Binary files /dev/null and b/5_Al_surface/4_top_charge/Ref/volumes.png differ diff --git a/5_Al_surface/4_top_charge/al001_3x3_O-top.in b/5_Al_surface/4_top_charge/al001_3x3_O-top.in new file mode 100755 index 0000000..aa250c4 --- /dev/null +++ b/5_Al_surface/4_top_charge/al001_3x3_O-top.in @@ -0,0 +1,78 @@ +&CONTROL + calculation = "scf", + pseudo_dir = "../../Pseudo", + prefix = "Al" + outdir = "./tmp", +! restart_mode = 'restart' + wf_collect = .true. +/ +&SYSTEM + nosym = .false. ! danger! + ibrav = 0, + A = 2.8546 + nat = 37, + ntyp = 2, + ecutwfc = 40.D0, + ecutrho = 320.D0, + occupations = "smearing", + smearing = "marzari-vanderbilt", + degauss = 0.05D0, +/ +&ELECTRONS + conv_thr = 1.D-7, + mixing_beta = 0.5D0, + mixing_mode = 'local-TF' , +! startingpot = 'file' +! startingwfc = 'atomic' +/ +&IONS + bfgs_ndim = 3, +/ +CELL_PARAMETERS {alat} + 3.000000 0.000000 0.000000 + 0.000000 3.000000 0.000000 + 0.000000 0.000000 8.000000 +ATOMIC_SPECIES +Al 1.0 Al.pbe-n-kjpaw_psl.1.0.0.UPF +O 1.0 O.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS (alat) +Al 0.0000000000 0.0000000000 0.0000000000 0 0 0 +Al 0.0000000000 0.9999999970 0.0000000000 0 0 0 +Al 0.0000000000 1.9999999944 0.0000000000 0 0 0 +Al 0.9999999970 0.0000000000 0.0000000000 0 0 0 +Al 0.9999999970 0.9999999970 0.0000000000 0 0 0 +Al 0.9999999970 1.9999999944 0.0000000000 0 0 0 +Al 1.9999999944 0.0000000000 0.0000000000 0 0 0 +Al 1.9999999944 0.9999999970 0.0000000000 0 0 0 +Al 1.9999999944 1.9999999944 0.0000000000 0 0 0 +Al 0.4999999986 0.4999999986 0.7071067670 0 0 0 +Al 0.4999999986 1.4999999958 0.7071067670 0 0 0 +Al 0.4999999986 2.4999999929 0.7071067670 0 0 0 +Al 1.4999999958 0.4999999986 0.7071067670 0 0 0 +Al 1.4999999958 1.4999999958 0.7071067670 0 0 0 +Al 1.4999999958 2.4999999929 0.7071067670 0 0 0 +Al 2.4999999929 0.4999999986 0.7071067670 0 0 0 +Al 2.4999999929 1.4999999958 0.7071067670 0 0 0 +Al 2.4999999929 2.4999999929 0.7071067670 0 0 0 +Al 0.0000000000 0.0000000000 1.4291457179 +Al 0.0000000000 1.0007151822 1.4309395020 +Al 0.0000000000 1.9992848093 1.4309395020 +Al 1.0007151822 0.0000000000 1.4309395020 +Al 0.9916775500 0.9916775500 1.4249834437 +Al 0.9916775500 2.0083224414 1.4249834437 +Al 1.9992848093 0.0000000000 1.4309395020 +Al 2.0083224414 0.9916775500 1.4249834437 +Al 2.0083224414 2.0083224414 1.4249834437 +Al 0.5012291195 0.5012291195 2.1565914875 +Al 0.4971216339 1.4999999958 2.1725092986 +Al 0.5012291195 2.4987708720 2.1565914875 +Al 1.4999999958 0.4971216339 2.1725092986 +Al 1.4999999958 1.4999999958 2.0556244476 +Al 1.4999999958 2.5028783576 2.1725092986 +Al 2.4987708720 0.5012291195 2.1565914875 +Al 2.5028783576 1.4999999958 2.1725092986 +Al 2.4987708720 2.4987708720 2.1565914875 +O 1.4999999993 1.4999999993 2.6435558304 0 0 1 +K_POINTS {automatic} +6 6 1 1 1 0 + diff --git a/5_Al_surface/4_top_charge/average_charge.in b/5_Al_surface/4_top_charge/average_charge.in new file mode 100644 index 0000000..9437217 --- /dev/null +++ b/5_Al_surface/4_top_charge/average_charge.in @@ -0,0 +1,6 @@ +1 +Al001_O_charge.dat +1.D0 +1000 +3 +3.8144 diff --git a/5_Al_surface/4_top_charge/average_pot.in b/5_Al_surface/4_top_charge/average_pot.in new file mode 100644 index 0000000..aa5a657 --- /dev/null +++ b/5_Al_surface/4_top_charge/average_pot.in @@ -0,0 +1,6 @@ +1 +Al001_O.pot +1.D0 +1000 +3 +3.8144 diff --git a/5_Al_surface/4_top_charge/charge0.in b/5_Al_surface/4_top_charge/charge0.in new file mode 100644 index 0000000..0112f2f --- /dev/null +++ b/5_Al_surface/4_top_charge/charge0.in @@ -0,0 +1,13 @@ +&INPUTPP +prefix = "Al", +outdir = "./tmp", +plot_num = 0 +filplot = "Al001_O_charge.dat" +/ +&plot + iflag=3 + output_format=6 + fileout="Al001_O_charge.cube" +/ + + diff --git a/5_Al_surface/4_top_charge/charge21.in b/5_Al_surface/4_top_charge/charge21.in new file mode 100644 index 0000000..aa31afc --- /dev/null +++ b/5_Al_surface/4_top_charge/charge21.in @@ -0,0 +1,13 @@ +&INPUTPP +prefix = "Al", +outdir = "./tmp", +plot_num = 0 +filplot = "Al001_O_charge21.dat" +/ +&plot + iflag=3 + output_format=6 + fileout="Al001_O_charge21.cube" +/ + + diff --git a/5_Al_surface/4_top_charge/pp_pot.in b/5_Al_surface/4_top_charge/pp_pot.in new file mode 100644 index 0000000..4c85332 --- /dev/null +++ b/5_Al_surface/4_top_charge/pp_pot.in @@ -0,0 +1,7 @@ +&INPUTPP + prefix = 'Al', + outdir = './tmp', + filplot = 'Al001_O.pot', + plot_num = 11 +/ + diff --git a/7_ORCA/0_pyrrole/README.md b/7_ORCA/0_pyrrole/README.md new file mode 100644 index 0000000..08f60fb --- /dev/null +++ b/7_ORCA/0_pyrrole/README.md @@ -0,0 +1,31 @@ +## First steps with ORCA + +Excellent tutorials are provided here: + +https://www.faccts.de/docs/orca/6.0/tutorials/first_steps/first_calc.html + +Let's compare the energy levels for the pyrrole molecule created previously, using different exchange correlation functionals, including hybrids. + + ``` + % ls + pyrrole_relax_PBE.in + pyrrole_relax_B3LYP.in + pyrrole_initial.xyz + % cat pyrrole_relax_PBE.in + !PBE OPT def2-TZVP + !PRINTGAP + !PAL4 + * XYZfile 0 1 pyrrole_initial.xyz + % orca pyrrole_relax_PBE.in >& pyrrole_relax_PBE.out & + % grep "gap" pyrrole_relax_PBE.out + % grep -A10 "Geometry convergence" pyrrole_relax_PBE.out + % grep -A50 "ORBITAL ENERGIES" pyrrole_relax_PBE.out + % + % /path/to/orca pyrrole_relax_B3LYP.in >& pyrrole_relax_B3LYP.out & + % grep "gap" pyrrole_relax_B3LYP.out + % grep -A50 "ORBITAL ENERGIES" pyrrole_relax_B3LYP.out + + + + % grep -A22 "ORBITAL ENERGIES" pyrrole_relax_B3LYP.out | tail -2 | awk 'NR==1{s=-$4;next}{s+=$4}END{print s}' + ``` diff --git a/7_ORCA/0_pyrrole/pyrrole_initial.xyz b/7_ORCA/0_pyrrole/pyrrole_initial.xyz new file mode 100644 index 0000000..ec38202 --- /dev/null +++ b/7_ORCA/0_pyrrole/pyrrole_initial.xyz @@ -0,0 +1,12 @@ +10 + Energy: 32.5376008 +N 2.35756 5.26815 1.53628 +C 1.29444 5.14487 2.35133 +C 1.71998 5.02919 3.65865 +C 3.09852 5.08514 3.63045 +C 3.45956 5.23273 2.30705 +H 2.33211 5.37207 0.49783 +H 0.26588 5.13919 2.01538 +H 1.09519 4.91665 4.53452 +H 3.76561 5.02502 4.4799 +H 4.47063 5.30983 1.92938 diff --git a/7_ORCA/0_pyrrole/pyrrole_relax_B3LYP.in b/7_ORCA/0_pyrrole/pyrrole_relax_B3LYP.in new file mode 100644 index 0000000..3e74604 --- /dev/null +++ b/7_ORCA/0_pyrrole/pyrrole_relax_B3LYP.in @@ -0,0 +1,3 @@ +!B3LYP OPT def2-TZVP PAL4 +!PRINTGAP +* XYZfile 0 1 pyrrole_relax_PBE.xyz diff --git a/7_ORCA/0_pyrrole/pyrrole_relax_PBE.in b/7_ORCA/0_pyrrole/pyrrole_relax_PBE.in new file mode 100644 index 0000000..e566d75 --- /dev/null +++ b/7_ORCA/0_pyrrole/pyrrole_relax_PBE.in @@ -0,0 +1,3 @@ +!PBE OPT def2-TZVP +!PRINTGAP +* XYZfile 0 1 pyrrole_initial.xyz diff --git a/DOS_Opt/.DS_Store b/DOS_Opt/.DS_Store new file mode 100644 index 0000000..d84fffd Binary files /dev/null and b/DOS_Opt/.DS_Store differ diff --git a/DOS_Opt/0D_Ge_cluster/.DS_Store b/DOS_Opt/0D_Ge_cluster/.DS_Store new file mode 100644 index 0000000..93733ab Binary files /dev/null and b/DOS_Opt/0D_Ge_cluster/.DS_Store differ diff --git a/DOS_Opt/0D_Ge_cluster/DOS/.DS_Store b/DOS_Opt/0D_Ge_cluster/DOS/.DS_Store new file mode 100644 index 0000000..d8c3125 Binary files /dev/null and b/DOS_Opt/0D_Ge_cluster/DOS/.DS_Store differ diff --git a/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.dos.in b/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.dos.in new file mode 100644 index 0000000..55d44c4 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.dos.in @@ -0,0 +1,7 @@ +&dos + outdir='./tmp' + prefix='Ge5H12' + fildos='Ge5H12.dos.dat', + degauss=0.01 + Emin=-5.0, Emax=30.0, DeltaE=0.01 +/ diff --git a/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.nscf.in b/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.nscf.in new file mode 100644 index 0000000..f2e118d --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.nscf.in @@ -0,0 +1,58 @@ + &CONTROL + calculation='nscf', + title='Ge5H12', + verbosity='high', + restart_mode='from_scratch', +! nstep=100, +! iprint=1, + tprnfor=.true., + outdir='./tmp/', + prefix='Ge5H12', + disk_io='default', + pseudo_dir ='../../Pseudo', + wf_collect =.true., +/ + &SYSTEM + ibrav=1, + celldm(1)=30.0, + nat=17, + ntyp=2, + nbnd=60, + ecutwfc=30.0, + ecutrho=120.0 + nosym=.true., + occupations='smearing', + smearing='gaussian', + degauss=0.0005, + / + &ELECTRONS + conv_thr=1.0d-8, + mixing_mode = 'plain', + mixing_beta=0.7d0, + / + &IONS + ion_dynamics='bfgs', + upscale=20.0, + / +ATOMIC_SPECIES + Ge 72.61 Ge.pz-bhs.UPF + H 1.00794 H.pz-vbc.UPF +ATOMIC_POSITIONS (bohr) +H 12.933539007 8.846010861 9.570307533 +H 19.157119893 10.886976632 12.925482478 +H 18.933897296 15.151961401 10.992975089 +H 19.237376281 14.701865477 15.648295991 +H 12.806028537 19.198469359 11.633886334 +H 13.134198666 18.875248522 16.297348091 +H 9.181144964 17.588271686 14.131462766 +H 13.460054140 12.259921806 19.528327259 +H 13.475481386 8.360890926 16.925554898 +H 9.557778055 10.905143311 17.312762100 +H 12.732112023 13.046063716 7.498095712 +H 9.075070500 11.476092676 9.973166442 +Ge 11.956413657 11.547761133 9.838787077 +Ge 12.433524835 11.044742586 17.120840581 +Ge 13.639043583 13.445344731 13.533534834 +Ge 12.059588551 17.620582744 13.931486721 +Ge 18.110438628 13.556222433 13.251656095 +K_POINTS GAMMA diff --git a/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.pw2gw.in b/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.pw2gw.in new file mode 100644 index 0000000..73296b4 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.pw2gw.in @@ -0,0 +1,10 @@ +&inputpp + prefix='Ge5H12', + outdir='./tmp' + what='gw', + qplda=.false., + vxcdiag=.false., + vkb=.false., + Emax=10.0 + DeltaE=0.02 +/ diff --git a/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.scf.in b/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.scf.in new file mode 100644 index 0000000..e597055 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/DOS/Ge5H12.scf.in @@ -0,0 +1,58 @@ + &CONTROL + calculation='scf', + title='Ge5H12', + verbosity='high', + restart_mode='from_scratch', +! nstep=100, +! iprint=1, + tprnfor=.true., + outdir='./tmp/', + prefix='Ge5H12', + disk_io='default', + pseudo_dir ='../../Pseudo', + wf_collect =.true., +/ + &SYSTEM + ibrav=1, + celldm(1)=30.0, + nat=17, + ntyp=2, + nbnd=60, + ecutwfc=30.0, + ecutrho=120.0 + nosym=.true., + occupations='smearing', + smearing='gaussian', + degauss=0.0005, + / + &ELECTRONS + conv_thr=1.0d-8, + mixing_mode = 'plain', + mixing_beta=0.7d0, + / + &IONS + ion_dynamics='bfgs', + upscale=20.0, + / +ATOMIC_SPECIES + Ge 72.61 Ge.pz-bhs.UPF + H 1.00794 H.pz-vbc.UPF +ATOMIC_POSITIONS (bohr) +H 12.933539007 8.846010861 9.570307533 +H 19.157119893 10.886976632 12.925482478 +H 18.933897296 15.151961401 10.992975089 +H 19.237376281 14.701865477 15.648295991 +H 12.806028537 19.198469359 11.633886334 +H 13.134198666 18.875248522 16.297348091 +H 9.181144964 17.588271686 14.131462766 +H 13.460054140 12.259921806 19.528327259 +H 13.475481386 8.360890926 16.925554898 +H 9.557778055 10.905143311 17.312762100 +H 12.732112023 13.046063716 7.498095712 +H 9.075070500 11.476092676 9.973166442 +Ge 11.956413657 11.547761133 9.838787077 +Ge 12.433524835 11.044742586 17.120840581 +Ge 13.639043583 13.445344731 13.533534834 +Ge 12.059588551 17.620582744 13.931486721 +Ge 18.110438628 13.556222433 13.251656095 +K_POINTS GAMMA diff --git a/DOS_Opt/0D_Ge_cluster/DOS/README.md b/DOS_Opt/0D_Ge_cluster/DOS/README.md new file mode 100644 index 0000000..81a7ae7 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/DOS/README.md @@ -0,0 +1,52 @@ +# DOS + +In this section we will calculate the Density of States of a germanium cluster Ge5H12. With the codes we will be able to discretize the integrals in a limited range of number of bands and k-points. + +## Steps + + 1. Run a *scf* calculation to get a converged charge density + 2. Run a *nscf* calculation to get the eigenvalues od the system + 3. Compute and plot the DOS + +## Running + + 1. Move into the `Ge_cluster/DOS` directory + 2. Run the *scf* calculation with the command: + ``` + % pw.x < Ge5H12.scf.in > Ge5H12.scf.out + ``` + 3. Run the *nscf* calculation: + ``` + % pw.x < Ge5H12.nscf.in > Ge5H12.nscf.out + ``` + 4. Open the Ge5H12.dos.in file to check the included parameters. It will look like: + ``` + &dos + outdir='./tmp' + prefix='Ge5H12' + fildos='Ge5H12.dos.dat', + degauss=0.01 + Emin=-5.0, Emax=30.0, DeltaE=0.01 + / + ``` + + 5. Calculate the DOS with the `dos.x` code to get the Ge5H12.dos.dat file: + ``` + % dos.x < Ge5H12.dos.in > Ge5H12.dos.out + ``` + 7. Plot the Ge5H12.dos.dat file with *gnuplot*: + ``` + % gnuplot + G N U P L O T + + Version 5.4 patchlevel 1 last modified 2020-12-01 + Copyright (C) 1986-1993, 1998, 2004, 2007-2020 + Thomas Williams, Colin Kelley and many others + + gnuplot home: http://www.gnuplot.info + faq, bugs, etc: type "help FAQ" + immediate help: type "help" (plot window: hit 'h') + + Terminal type is now 'qt' + gnuplot> plot 'Ge5H12.dos.dat' u 1:2 t 'bnd5' w l lw 3 lc rgb 'black' + ``` \ No newline at end of file diff --git a/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12.dos.dat b/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12.dos.dat new file mode 100644 index 0000000..b640ddf --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12.dos.dat @@ -0,0 +1,3502 @@ +# E (eV) dos(E) Int dos(E) EFermi = -2.103 eV + -5.000 0.6897E-52 0.6897E-54 + -4.990 0.1341E-52 0.8238E-54 + -4.980 0.2580E-53 0.8496E-54 + -4.970 0.4909E-54 0.8545E-54 + -4.960 0.9240E-55 0.8555E-54 + -4.950 0.1721E-55 0.8556E-54 + -4.940 0.3170E-56 0.8557E-54 + -4.930 0.5776E-57 0.8557E-54 + -4.920 0.1041E-57 0.8557E-54 + -4.910 0.1857E-58 0.8557E-54 + -4.900 0.3277E-59 0.8557E-54 + -4.890 0.5719E-60 0.8557E-54 + -4.880 0.9873E-61 0.8557E-54 + -4.870 0.1686E-61 0.8557E-54 + -4.860 0.2849E-62 0.8557E-54 + -4.850 0.4763E-63 0.8557E-54 + -4.840 0.7876E-64 0.8557E-54 + -4.830 0.1288E-64 0.8557E-54 + -4.820 0.2085E-65 0.8557E-54 + -4.810 0.3337E-66 0.8557E-54 + -4.800 0.5285E-67 0.8557E-54 + -4.790 0.8279E-68 0.8557E-54 + -4.780 0.1283E-68 0.8557E-54 + -4.770 0.1967E-69 0.8557E-54 + -4.760 0.2984E-70 0.8557E-54 + -4.750 0.4476E-71 0.8557E-54 + -4.740 0.6644E-72 0.8557E-54 + -4.730 0.9755E-73 0.8557E-54 + -4.720 0.1417E-73 0.8557E-54 + -4.710 0.2036E-74 0.8557E-54 + -4.700 0.2894E-75 0.8557E-54 + -4.690 0.4070E-76 0.8557E-54 + -4.680 0.5662E-77 0.8557E-54 + -4.670 0.7791E-78 0.8557E-54 + -4.660 0.1061E-78 0.8557E-54 + -4.650 0.1428E-79 0.8557E-54 + -4.640 0.1904E-80 0.8557E-54 + -4.630 0.2515E-81 0.8557E-54 + -4.620 0.3336E-82 0.8557E-54 + -4.610 0.4872E-83 0.8557E-54 + -4.600 0.1192E-83 0.8557E-54 + -4.590 0.7221E-84 0.8557E-54 + -4.580 0.6886E-84 0.8557E-54 + -4.570 0.6886E-84 0.8557E-54 + -4.560 0.6886E-84 0.8557E-54 + -4.550 0.6886E-84 0.8557E-54 + -4.540 0.6886E-84 0.8557E-54 + -4.530 0.6886E-84 0.8557E-54 + -4.520 0.6886E-84 0.8557E-54 + -4.510 0.6886E-84 0.8557E-54 + -4.500 0.6886E-84 0.8557E-54 + -4.490 0.6886E-84 0.8557E-54 + -4.480 0.6886E-84 0.8557E-54 + -4.470 0.6886E-84 0.8557E-54 + -4.460 0.6886E-84 0.8557E-54 + -4.450 0.6886E-84 0.8557E-54 + -4.440 0.6886E-84 0.8557E-54 + -4.430 0.6886E-84 0.8557E-54 + -4.420 0.6886E-84 0.8557E-54 + -4.410 0.6886E-84 0.8557E-54 + -4.400 0.6886E-84 0.8557E-54 + -4.390 0.6886E-84 0.8557E-54 + -4.380 0.6886E-84 0.8557E-54 + -4.370 0.6886E-84 0.8557E-54 + -4.360 0.6886E-84 0.8557E-54 + -4.350 0.6886E-84 0.8557E-54 + -4.340 0.6886E-84 0.8557E-54 + -4.330 0.6886E-84 0.8557E-54 + -4.320 0.6886E-84 0.8557E-54 + -4.310 0.6886E-84 0.8557E-54 + -4.300 0.6886E-84 0.8557E-54 + -4.290 0.6886E-84 0.8557E-54 + -4.280 0.6886E-84 0.8557E-54 + -4.270 0.6886E-84 0.8557E-54 + -4.260 0.6886E-84 0.8557E-54 + -4.250 0.6886E-84 0.8557E-54 + -4.240 0.6886E-84 0.8557E-54 + -4.230 0.6886E-84 0.8557E-54 + -4.220 0.6886E-84 0.8557E-54 + -4.210 0.6886E-84 0.8557E-54 + -4.200 0.6886E-84 0.8557E-54 + -4.190 0.6886E-84 0.8557E-54 + -4.180 0.6886E-84 0.8557E-54 + -4.170 0.6886E-84 0.8557E-54 + -4.160 0.6886E-84 0.8557E-54 + -4.150 0.6886E-84 0.8557E-54 + -4.140 0.6886E-84 0.8557E-54 + -4.130 0.6886E-84 0.8557E-54 + -4.120 0.6886E-84 0.8557E-54 + -4.110 0.6886E-84 0.8557E-54 + -4.100 0.6886E-84 0.8557E-54 + -4.090 0.6886E-84 0.8557E-54 + -4.080 0.6886E-84 0.8557E-54 + -4.070 0.6886E-84 0.8557E-54 + -4.060 0.6886E-84 0.8557E-54 + -4.050 0.6886E-84 0.8557E-54 + -4.040 0.6886E-84 0.8557E-54 + -4.030 0.6886E-84 0.8557E-54 + -4.020 0.6886E-84 0.8557E-54 + -4.010 0.6886E-84 0.8557E-54 + -4.000 0.6886E-84 0.8557E-54 + -3.990 0.6886E-84 0.8557E-54 + -3.980 0.6886E-84 0.8557E-54 + -3.970 0.6886E-84 0.8557E-54 + -3.960 0.6886E-84 0.8557E-54 + -3.950 0.6886E-84 0.8557E-54 + -3.940 0.6886E-84 0.8557E-54 + -3.930 0.6886E-84 0.8557E-54 + -3.920 0.6886E-84 0.8557E-54 + -3.910 0.6886E-84 0.8557E-54 + -3.900 0.6886E-84 0.8557E-54 + -3.890 0.6886E-84 0.8557E-54 + -3.880 0.6886E-84 0.8557E-54 + -3.870 0.6886E-84 0.8557E-54 + -3.860 0.6886E-84 0.8557E-54 + -3.850 0.6886E-84 0.8557E-54 + -3.840 0.6886E-84 0.8557E-54 + -3.830 0.6886E-84 0.8557E-54 + -3.820 0.6886E-84 0.8557E-54 + -3.810 0.6886E-84 0.8557E-54 + -3.800 0.6886E-84 0.8557E-54 + -3.790 0.6886E-84 0.8557E-54 + -3.780 0.6886E-84 0.8557E-54 + -3.770 0.6886E-84 0.8557E-54 + -3.760 0.6886E-84 0.8557E-54 + -3.750 0.6886E-84 0.8557E-54 + -3.740 0.6886E-84 0.8557E-54 + -3.730 0.6886E-84 0.8557E-54 + -3.720 0.6886E-84 0.8557E-54 + -3.710 0.6886E-84 0.8557E-54 + -3.700 0.6886E-84 0.8557E-54 + -3.690 0.6886E-84 0.8557E-54 + -3.680 0.6886E-84 0.8557E-54 + -3.670 0.6886E-84 0.8557E-54 + -3.660 0.6886E-84 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a/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12_dos.gnu b/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12_dos.gnu new file mode 100644 index 0000000..0687dcc --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12_dos.gnu @@ -0,0 +1,10 @@ +#plot Ge5H12_DOS + +set title 'Ge_{5}H_{12} DOS' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel 'DOS' font ',14' +set key font ',14' +set xtics font ',12' +set ytics font ',12' +plot 'Ge5H12.dos.dat' u 1:2 t 'bnd5' w l lw 3 lc rgb 'black' + diff --git a/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12_dos.png b/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12_dos.png new file mode 100644 index 0000000..a425d1a Binary files /dev/null and b/DOS_Opt/0D_Ge_cluster/DOS/Ref_dos/Ge5H12_dos.png differ diff --git a/DOS_Opt/0D_Ge_cluster/Opt/.DS_Store b/DOS_Opt/0D_Ge_cluster/Opt/.DS_Store new file mode 100644 index 0000000..5cbf1ae Binary files /dev/null and b/DOS_Opt/0D_Ge_cluster/Opt/.DS_Store differ diff --git a/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.nscf.in b/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.nscf.in new file mode 100644 index 0000000..f2e118d --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.nscf.in @@ -0,0 +1,58 @@ + &CONTROL + calculation='nscf', + title='Ge5H12', + verbosity='high', + restart_mode='from_scratch', +! nstep=100, +! iprint=1, + tprnfor=.true., + outdir='./tmp/', + prefix='Ge5H12', + disk_io='default', + pseudo_dir ='../../Pseudo', + wf_collect =.true., +/ + &SYSTEM + ibrav=1, + celldm(1)=30.0, + nat=17, + ntyp=2, + nbnd=60, + ecutwfc=30.0, + ecutrho=120.0 + nosym=.true., + occupations='smearing', + smearing='gaussian', + degauss=0.0005, + / + &ELECTRONS + conv_thr=1.0d-8, + mixing_mode = 'plain', + mixing_beta=0.7d0, + / + &IONS + ion_dynamics='bfgs', + upscale=20.0, + / +ATOMIC_SPECIES + Ge 72.61 Ge.pz-bhs.UPF + H 1.00794 H.pz-vbc.UPF +ATOMIC_POSITIONS (bohr) +H 12.933539007 8.846010861 9.570307533 +H 19.157119893 10.886976632 12.925482478 +H 18.933897296 15.151961401 10.992975089 +H 19.237376281 14.701865477 15.648295991 +H 12.806028537 19.198469359 11.633886334 +H 13.134198666 18.875248522 16.297348091 +H 9.181144964 17.588271686 14.131462766 +H 13.460054140 12.259921806 19.528327259 +H 13.475481386 8.360890926 16.925554898 +H 9.557778055 10.905143311 17.312762100 +H 12.732112023 13.046063716 7.498095712 +H 9.075070500 11.476092676 9.973166442 +Ge 11.956413657 11.547761133 9.838787077 +Ge 12.433524835 11.044742586 17.120840581 +Ge 13.639043583 13.445344731 13.533534834 +Ge 12.059588551 17.620582744 13.931486721 +Ge 18.110438628 13.556222433 13.251656095 +K_POINTS GAMMA diff --git a/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.pw2gw.in b/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.pw2gw.in new file mode 100644 index 0000000..73296b4 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.pw2gw.in @@ -0,0 +1,10 @@ +&inputpp + prefix='Ge5H12', + outdir='./tmp' + what='gw', + qplda=.false., + vxcdiag=.false., + vkb=.false., + Emax=10.0 + DeltaE=0.02 +/ diff --git a/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.scf.in b/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.scf.in new file mode 100644 index 0000000..e597055 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Opt/Ge5H12.scf.in @@ -0,0 +1,58 @@ + &CONTROL + calculation='scf', + title='Ge5H12', + verbosity='high', + restart_mode='from_scratch', +! nstep=100, +! iprint=1, + tprnfor=.true., + outdir='./tmp/', + prefix='Ge5H12', + disk_io='default', + pseudo_dir ='../../Pseudo', + wf_collect =.true., +/ + &SYSTEM + ibrav=1, + celldm(1)=30.0, + nat=17, + ntyp=2, + nbnd=60, + ecutwfc=30.0, + ecutrho=120.0 + nosym=.true., + occupations='smearing', + smearing='gaussian', + degauss=0.0005, + / + &ELECTRONS + conv_thr=1.0d-8, + mixing_mode = 'plain', + mixing_beta=0.7d0, + / + &IONS + ion_dynamics='bfgs', + upscale=20.0, + / +ATOMIC_SPECIES + Ge 72.61 Ge.pz-bhs.UPF + H 1.00794 H.pz-vbc.UPF +ATOMIC_POSITIONS (bohr) +H 12.933539007 8.846010861 9.570307533 +H 19.157119893 10.886976632 12.925482478 +H 18.933897296 15.151961401 10.992975089 +H 19.237376281 14.701865477 15.648295991 +H 12.806028537 19.198469359 11.633886334 +H 13.134198666 18.875248522 16.297348091 +H 9.181144964 17.588271686 14.131462766 +H 13.460054140 12.259921806 19.528327259 +H 13.475481386 8.360890926 16.925554898 +H 9.557778055 10.905143311 17.312762100 +H 12.732112023 13.046063716 7.498095712 +H 9.075070500 11.476092676 9.973166442 +Ge 11.956413657 11.547761133 9.838787077 +Ge 12.433524835 11.044742586 17.120840581 +Ge 13.639043583 13.445344731 13.533534834 +Ge 12.059588551 17.620582744 13.931486721 +Ge 18.110438628 13.556222433 13.251656095 +K_POINTS GAMMA diff --git a/DOS_Opt/0D_Ge_cluster/Opt/README.md b/DOS_Opt/0D_Ge_cluster/Opt/README.md new file mode 100644 index 0000000..46ceb57 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Opt/README.md @@ -0,0 +1,55 @@ +# Dielectric Function + +Dielectric function, as well as the DOS, is a quantity that requires the integration over the whole Brillouin zone. In general, in order to produce reliable data, a convergency test over the size of the k-point mesh needs to be run. Since the optical properties depends on both occupied and unoccupied states, another convergency test over the number of bands *nbnd* must be performed. + +## Steps + + 1. Run a *scf* calculation to get a converged charge density + 2. Run a *nscf* calculation to get the eigenvalues od the system + 3. Compute de matrix elements and the dielectric function components + 4. Plot the imaginary part of the dielectric function vs energy. + +## Running + + 1. Move into the `Ge_cluster/Opt` directory + 2. Run the *scf* calculation with the command: + ``` + % pw.x < Ge5H12.scf.in > Ge5H12.scf.out + ``` + 3. Run the *nscf* calculation: + ``` + % pw.x < Ge5H12.nscf.in > Ge5H12.nscf.out + ``` + 4. Open the Ge5H12.pw2gw.in file to check the included parameters. It will look like: + ``` + &inputpp + prefix='Ge5H12', + outdir='./tmp' + what='gw', + qplda=.false., + vxcdiag=.false., + vkb=.false., + Emax=10.0 + DeltaE=0.02 + / + ``` + 5. Calculate the $\varepsilon$ 2 with the `pw2gw.x` code to get the matrixelements and the epsX/Y/Z/TOT.dat files: + ``` + % pw2gw.x < Ge5H12.pw2gw.in > Ge5H12.pw2gw.out + ``` + 7. Plot the epsTOT.dat file with *gnuplot*: + ``` + % gnuplot + G N U P L O T + + Version 5.4 patchlevel 1 last modified 2020-12-01 + Copyright (C) 1986-1993, 1998, 2004, 2007-2020 + Thomas Williams, Colin Kelley and many others + + gnuplot home: http://www.gnuplot.info + faq, bugs, etc: type "help FAQ" + immediate help: type "help" (plot window: hit 'h') + + Terminal type is now 'qt' + gnuplot> plot 'epsTOT.dat' u 1:2 w l lw 3 lc rgb 'black' + ``` \ No newline at end of file diff --git a/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/.DS_Store b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/.DS_Store new file mode 100644 index 0000000..5008ddf Binary files /dev/null and b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/.DS_Store differ diff --git a/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/Ge5H12_opt.png b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/Ge5H12_opt.png new file mode 100644 index 0000000..9d57e35 Binary files /dev/null and b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/Ge5H12_opt.png differ diff --git a/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/epsTOT.dat b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/epsTOT.dat new file mode 100644 index 0000000..9d8c771 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/epsTOT.dat @@ -0,0 +1,500 @@ + 0.010000 0.000000 + 0.030000 0.000000 + 0.050000 0.000000 + 0.070000 0.000000 + 0.090000 0.000000 + 0.110000 0.000000 + 0.130000 0.000000 + 0.150000 0.000000 + 0.170000 0.000000 + 0.190000 0.000000 + 0.210000 0.000000 + 0.230000 0.000000 + 0.250000 0.000000 + 0.270000 0.000000 + 0.290000 0.000000 + 0.310000 0.000000 + 0.330000 0.000000 + 0.350000 0.000000 + 0.370000 0.000000 + 0.390000 0.000000 + 0.410000 0.000000 + 0.430000 0.000000 + 0.450000 0.000000 + 0.470000 0.000000 + 0.490000 0.000000 + 0.510000 0.000000 + 0.530000 0.000000 + 0.550000 0.000000 + 0.570000 0.000000 + 0.590000 0.000000 + 0.610000 0.000000 + 0.630000 0.000000 + 0.650000 0.000000 + 0.670000 0.000000 + 0.690000 0.000000 + 0.710000 0.000000 + 0.730000 0.000000 + 0.750000 0.000000 + 0.770000 0.000000 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b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/ge5h12_opt.gnu new file mode 100644 index 0000000..42c6e40 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/ge5h12_opt.gnu @@ -0,0 +1,11 @@ +#plot Ge5H12_eps + +set title 'Ge_{5}H_{12} {/Symbol e}_2' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel '{/Symbol e}_2' font ',14' +set key font ',14' +set xtics font ',12' +set ytics font ',12' +unset key +plot 'epsTOT.dat' u 1:2 w l lw 3 lc rgb 'black' + diff --git a/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/k.dat b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/k.dat new file mode 100644 index 0000000..0a5a46c --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Opt/Ref_opt/k.dat @@ -0,0 +1 @@ + 0.000000 0.000000 0.000000 1.000000 diff --git a/DOS_Opt/0D_Ge_cluster/Relax/.DS_Store b/DOS_Opt/0D_Ge_cluster/Relax/.DS_Store new file mode 100644 index 0000000..1cbf1f2 Binary files /dev/null and b/DOS_Opt/0D_Ge_cluster/Relax/.DS_Store differ diff --git a/DOS_Opt/0D_Ge_cluster/Relax/Ge5H12.relax.in b/DOS_Opt/0D_Ge_cluster/Relax/Ge5H12.relax.in new file mode 100644 index 0000000..ef0622f --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Relax/Ge5H12.relax.in @@ -0,0 +1,58 @@ + &CONTROL + calculation='relax', + title='Ge5H12', + verbosity='high', + restart_mode='from_scratch', +! nstep=100, +! iprint=1, + tprnfor=.true., + outdir='./tmp/', + prefix='Ge5H12', + disk_io='default', + pseudo_dir ='../../Pseudo', + wf_collect =.true., +/ + &SYSTEM + ibrav=1, + celldm(1)=30.0, + nat=17, + ntyp=2, + nbnd=60, + ecutwfc=30.0, + ecutrho=120.0 + nosym=.true., + occupations='smearing', + smearing='gaussian', + degauss=0.0005, + / + &ELECTRONS + conv_thr=1.0d-8, + mixing_mode = 'plain', + mixing_beta=0.7d0, + / + &IONS + ion_dynamics='bfgs', + upscale=20.0, + / +ATOMIC_SPECIES + Ge 72.61 Ge.pz-bhs.UPF + H 1.00794 H.pz-vbc.UPF +ATOMIC_POSITIONS (bohr) +H 12.933539007 8.846010861 9.570307533 +H 19.157119893 10.886976632 12.925482478 +H 18.933897296 15.151961401 10.992975089 +H 19.237376281 14.701865477 15.648295991 +H 12.806028537 19.198469359 11.633886334 +H 13.134198666 18.875248522 16.297348091 +H 9.181144964 17.588271686 14.131462766 +H 13.460054140 12.259921806 19.528327259 +H 13.475481386 8.360890926 16.925554898 +H 9.557778055 10.905143311 17.312762100 +H 12.732112023 13.046063716 7.498095712 +H 9.075070500 11.476092676 9.973166442 +Ge 11.956413657 11.547761133 9.838787077 +Ge 12.433524835 11.044742586 17.120840581 +Ge 13.639043583 13.445344731 13.533534834 +Ge 12.059588551 17.620582744 13.931486721 +Ge 18.110438628 13.556222433 13.251656095 +K_POINTS GAMMA diff --git a/DOS_Opt/0D_Ge_cluster/Relax/Ge5H12.scf.in b/DOS_Opt/0D_Ge_cluster/Relax/Ge5H12.scf.in new file mode 100644 index 0000000..e597055 --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Relax/Ge5H12.scf.in @@ -0,0 +1,58 @@ + &CONTROL + calculation='scf', + title='Ge5H12', + verbosity='high', + restart_mode='from_scratch', +! nstep=100, +! iprint=1, + tprnfor=.true., + outdir='./tmp/', + prefix='Ge5H12', + disk_io='default', + pseudo_dir ='../../Pseudo', + wf_collect =.true., +/ + &SYSTEM + ibrav=1, + celldm(1)=30.0, + nat=17, + ntyp=2, + nbnd=60, + ecutwfc=30.0, + ecutrho=120.0 + nosym=.true., + occupations='smearing', + smearing='gaussian', + degauss=0.0005, + / + &ELECTRONS + conv_thr=1.0d-8, + mixing_mode = 'plain', + mixing_beta=0.7d0, + / + &IONS + ion_dynamics='bfgs', + upscale=20.0, + / +ATOMIC_SPECIES + Ge 72.61 Ge.pz-bhs.UPF + H 1.00794 H.pz-vbc.UPF +ATOMIC_POSITIONS (bohr) +H 12.933539007 8.846010861 9.570307533 +H 19.157119893 10.886976632 12.925482478 +H 18.933897296 15.151961401 10.992975089 +H 19.237376281 14.701865477 15.648295991 +H 12.806028537 19.198469359 11.633886334 +H 13.134198666 18.875248522 16.297348091 +H 9.181144964 17.588271686 14.131462766 +H 13.460054140 12.259921806 19.528327259 +H 13.475481386 8.360890926 16.925554898 +H 9.557778055 10.905143311 17.312762100 +H 12.732112023 13.046063716 7.498095712 +H 9.075070500 11.476092676 9.973166442 +Ge 11.956413657 11.547761133 9.838787077 +Ge 12.433524835 11.044742586 17.120840581 +Ge 13.639043583 13.445344731 13.533534834 +Ge 12.059588551 17.620582744 13.931486721 +Ge 18.110438628 13.556222433 13.251656095 +K_POINTS GAMMA diff --git a/DOS_Opt/0D_Ge_cluster/Relax/README.md b/DOS_Opt/0D_Ge_cluster/Relax/README.md new file mode 100644 index 0000000..d81288f --- /dev/null +++ b/DOS_Opt/0D_Ge_cluster/Relax/README.md @@ -0,0 +1,18 @@ +# Relax + +In this part we are going to see how to relax the structure of the 1D system Ge5H12 cluster. + +## Running + + 1. Move into the `Ge_cluster/Relax` directory + 2. Open the `Ge5H12.relax.in` input file and check the differences with the `Ge5H12.scf.in` input file + 3. Run the relax calculation with the `pw.x` code typing in your terminal: + + ``` + % pw.x < Ge5H12.relax.in > Ge5H12.relax.out + ``` + 4. Open the output file with your editor and check the outcome of the calculation + 5. Open the output with XCrySden typing: + ``` + % xcrysden --pwo Ge5H12.relax.out + ``` \ No newline at end of file diff --git a/DOS_Opt/2D_Graphene/.DS_Store b/DOS_Opt/2D_Graphene/.DS_Store new file mode 100644 index 0000000..08b15b9 Binary files /dev/null and b/DOS_Opt/2D_Graphene/.DS_Store differ diff --git a/DOS_Opt/2D_Graphene/Grafene.bnd_10.nscf.in b/DOS_Opt/2D_Graphene/Grafene.bnd_10.nscf.in new file mode 100644 index 0000000..66be323 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.bnd_10.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 10, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 21 21 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Grafene.bnd_15.nscf.in b/DOS_Opt/2D_Graphene/Grafene.bnd_15.nscf.in new file mode 100644 index 0000000..1a7695a --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.bnd_15.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 15, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 21 21 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Grafene.bnd_5.nscf.in b/DOS_Opt/2D_Graphene/Grafene.bnd_5.nscf.in new file mode 100644 index 0000000..458428e --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.bnd_5.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 5, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 21 21 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Grafene.dos.in b/DOS_Opt/2D_Graphene/Grafene.dos.in new file mode 100644 index 0000000..2cf8b1c --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.dos.in @@ -0,0 +1,9 @@ +&dos + outdir='./tmp' + prefix='Grafene' + fildos='Grafene.dos.dat', + degauss=0.01 + Emin=-5.0, Emax=30.0, DeltaE=0.01 +/ + + diff --git a/DOS_Opt/2D_Graphene/Grafene.kpt_15.nscf.in b/DOS_Opt/2D_Graphene/Grafene.kpt_15.nscf.in new file mode 100644 index 0000000..dd8c94f --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.kpt_15.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 15 15 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Grafene.kpt_21.nscf.in b/DOS_Opt/2D_Graphene/Grafene.kpt_21.nscf.in new file mode 100644 index 0000000..9151f54 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.kpt_21.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 21 21 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Grafene.kpt_30.nscf.in b/DOS_Opt/2D_Graphene/Grafene.kpt_30.nscf.in new file mode 100644 index 0000000..ac630b7 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.kpt_30.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 30 30 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Grafene.pw2gw.in b/DOS_Opt/2D_Graphene/Grafene.pw2gw.in new file mode 100644 index 0000000..2cdff97 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.pw2gw.in @@ -0,0 +1,4 @@ +&inputpp + prefix='Grafene', + outdir='./tmp', +/ diff --git a/DOS_Opt/2D_Graphene/Grafene.scf.in b/DOS_Opt/2D_Graphene/Grafene.scf.in new file mode 100644 index 0000000..5997c15 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Grafene.scf.in @@ -0,0 +1,41 @@ +&control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../Pseudo' + outdir = './tmp/' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. + nstep = 100 +/ +&system + ibrav = 4 + celldm(1) = 4.650 + celldm(3) = 9 + nat = 2 + ntyp = 1 + ecutwfc = 80 + nbnd = 10 +/ +&electrons + diagonalization = 'david' + ! conv_thr = 1.0d-8 + diago_thr_init=1.0e-3 + mixing_mode = 'plain' + ! mixing_beta = 0.2 + electron_maxstep=60 + conv_thr = 1.0d-8, + mixing_beta = 0.7 + +/ + +ATOMIC_SPECIES +C 12.0107 C.pz-vbc.UPF +ATOMIC_POSITIONS (alat) +C 0.000000000 0.577350300 0.000000000 +C 0.500000000 0.288675100 0.000000000 +K_POINTS {automatic} +6 6 1 0 0 0 diff --git a/DOS_Opt/2D_Graphene/README.md b/DOS_Opt/2D_Graphene/README.md new file mode 100644 index 0000000..58caa28 --- /dev/null +++ b/DOS_Opt/2D_Graphene/README.md @@ -0,0 +1,80 @@ +# Dielectric Function and DOS + +Dielectric function, as well as the DOS, is a quantity that requires the integration over the whole Brillouin zone. In general, in order to produce reliable data, a convergency test over the size of the k-point mesh needs to be run. Since the optical properties depends on both occupied and unoccupied states, another convergency test over the number of bands *nbnd* must be performed. In this section we will calculate the eps2 and the DOS simultaneously. + +## Steps + + 1. Run a *scf* calculation to get a converged charge density + 2. Run a *nscf* calculation to get the eigenvalues od the system + 3. Compute the density of states + 4. Compute de matrix elements and the dielectric function components + 5. Plot the imaginary part of the dielectric function vs energy. + +## Running + + 1. Move into the `Grafene/Dos_opt` directory + 2. Run the *scf* calculation with the command to generate the charge density in the tmp directory: + ``` + % pw.x < Grafene.scf.in > Grafene.scf.out + ``` + 3. Create the directory needed for the convergency on the k-point and the number of bands. + ``` + % mkdir kpt15 kpt21 kpt30 bnd5 bnd10 bnd15 + ``` + 4. Run the *scf* calculation to generate the charge density in the *tmp* directory: + ``` + % pw.x < Grafene.scf.in > Grafene.scf.out + ``` + 5. Now we have to copy the *tmp* folder in the directories previously created for the convergence. This is necessary to separate the calculation for each k-point and nbnd, avoiding confusion and issues in reading and writing the eigenvalues generated in the different nscf calculation that will be performed. + ``` + % cp -r tmp kpt15 + % cp -r tmp kpt21 + % cp -r tmp kpt30 + % cp -r tmp bnd5 + % cp -r tmp bnd10 + % cp -r tmp bnd15 + ``` + 6. Move the different *nscf* input in the relative directories typing: + ``` + % mv Grafene.kpt_15.nscf.in kpt15/ + % mv Grafene.kpt_21.nscf.in kpt21/ + % mv Grafene.kpt_30.nscf.in kpt30/ + % mv Grafene.bnd_5.nscf.in bnd5/ + % mv Grafene.bnd_10.nscf.in bnd10/ + % mv Grafene.bnd_15.nscf.in bnd15/ + ``` + 7. We have to copy the Grafene.dos.in and Grafene.pw2gw.in files in the kptXX e bndYY directories. This is necessary to avoid overwriting of the files since the dos.x and pw2gw.x codes generate file with default name (e.g. `epsTOT.dat`). We have to do this with both the dos and pw2gw input files. + ``` + % xargs -n 1 cp -v Grafene.dos.in<<<"kpt15/ kpt21/ kpt30/ bnd5/ bnd10/ bnd15/" + % xargs -n 1 cp -v Grafene.pw2gw.in<<<"kpt15/ kpt21/ kpt30/ bnd5/ bnd10/ bnd15/" + ``` + + 8. Once completed the organization of the input files in the relative folder we can start the calculations. Starting from the bnd5 folder we have to run in sequence the *nscf* , the dos and the pw2gw calculation, running the commands: + ``` + % cd bnd5/ + % pw.x < Grafene.bnd_5.nscf.in > Grafene.bnd_5.nscf.out + % dos.x < Grafene.dos.in > Grafene.dos.out + % pw2gw.x < Grafene.pw2gw.in > Grafene.pw2gw.out + % rm -r tmp + % cd ../bnd10/ + ``` + And so on with the other directories. + 9. Now we can plot the calculated quantities checking the convergence for higher values of k-points grid and nbnd. + 10. To plot the DOS of graphene for different values of *nbnd*, in *gnuplot* + ``` + gnuplot> plot 'bnd5/Grafene.dos.dat' u 1:2 t 'bnd5' w l dashtype 2 , 'bnd10/Grafene.dos.dat' u 1:2 w l lw 2 lc rgb 'red' t 'bnd10' , 'bnd15/Grafene.dos.dat' u 1:2 w l lw 2 lc rgb 'black' t 'bnd15' + ``` + + 11. To plot the DOS of graphene for different values of *kpt*, in *gnuplot* + + ``` + gnuplot> plot 'kpt15/Grafene.dos.dat' u 1:2 t 'kpt15' w l dashtype 2 , 'kpt21/Grafene.dos.dat' u 1:2 w l lw 2 lc rgb 'red' t 'kpt21' , 'kpt30/Grafene.dos.dat' u 1:2 w l lw 2 lc rgb 'black' t 'kpt30' ``` + 12. To plot the eps2 of graphene for different values of *nbnd*, in *gnuplot* : + ``` + gnuplot> plot 'bnd5/epsTOT.dat' u 1:2 t 'bnd5' w l dashtype 2 , 'bnd10/epsTOT.dat' u 1:2 w l lw 1 lc rgb 'red' t 'bnd10' , 'bnd15/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'blue' t 'bnd15' + ``` + + 13. To plot the eps2 of graphene for different values of *kpt*, in *gnuplot* + ``` + gnuplot> plot 'kpt15/epsTOT.dat' u 1:2 t 'kpt15' w l dashtype 2 , 'kpt21/epsTOT.dat' u 1:2 w l lw 1 lc rgb 'red' t 'kpt21' , 'kpt30/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'blue' t 'kpt30' , 'epsTOT_396.dat' u 1:2 w l lw 3 lc rgb 'black' t'kpt396' + ``` diff --git a/DOS_Opt/2D_Graphene/Ref/.DS_Store b/DOS_Opt/2D_Graphene/Ref/.DS_Store new file mode 100644 index 0000000..598164d Binary files /dev/null and b/DOS_Opt/2D_Graphene/Ref/.DS_Store differ diff --git a/DOS_Opt/2D_Graphene/Ref/bnd10/.DS_Store b/DOS_Opt/2D_Graphene/Ref/bnd10/.DS_Store new file mode 100644 index 0000000..5008ddf Binary files /dev/null and b/DOS_Opt/2D_Graphene/Ref/bnd10/.DS_Store differ diff --git a/DOS_Opt/2D_Graphene/Ref/bnd10/Grafene.bnd10.nscf.in b/DOS_Opt/2D_Graphene/Ref/bnd10/Grafene.bnd10.nscf.in new file mode 100644 index 0000000..66be323 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/bnd10/Grafene.bnd10.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 10, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 21 21 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Ref/bnd10/Grafene.dos.dat b/DOS_Opt/2D_Graphene/Ref/bnd10/Grafene.dos.dat new file mode 100644 index 0000000..146e762 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/bnd10/Grafene.dos.dat @@ -0,0 +1,4502 @@ +# E (eV) dos(E) Int dos(E) EFermi = -2.603 eV + -15.000 0.3996E+00 0.3996E-02 + 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a/DOS_Opt/2D_Graphene/Ref/bnd10/k.dat b/DOS_Opt/2D_Graphene/Ref/bnd10/k.dat new file mode 100644 index 0000000..6831a01 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/bnd10/k.dat @@ -0,0 +1,121 @@ + 0.023810 0.023810 -0.500000 0.004535 + 0.023810 0.071429 -0.500000 0.009070 + 0.023810 0.119048 -0.500000 0.009070 + 0.023810 0.166667 -0.500000 0.009070 + 0.023810 0.214286 -0.500000 0.009070 + 0.023810 0.261905 -0.500000 0.009070 + 0.023810 0.309524 -0.500000 0.009070 + 0.023810 0.357143 -0.500000 0.009070 + 0.023810 0.404762 -0.500000 0.009070 + 0.023810 0.452381 -0.500000 0.009070 + 0.023810 -0.500000 -0.500000 0.009070 + 0.023810 -0.452381 -0.500000 0.009070 + 0.023810 -0.404762 -0.500000 0.009070 + 0.023810 -0.357143 -0.500000 0.009070 + 0.023810 -0.309524 -0.500000 0.009070 + 0.023810 -0.261905 -0.500000 0.009070 + 0.023810 -0.214286 -0.500000 0.009070 + 0.023810 -0.166667 -0.500000 0.009070 + 0.023810 -0.119048 -0.500000 0.009070 + 0.023810 -0.071429 -0.500000 0.009070 + 0.023810 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a/DOS_Opt/2D_Graphene/Ref/bnd15/.DS_Store b/DOS_Opt/2D_Graphene/Ref/bnd15/.DS_Store new file mode 100644 index 0000000..5008ddf Binary files /dev/null and b/DOS_Opt/2D_Graphene/Ref/bnd15/.DS_Store differ diff --git a/DOS_Opt/2D_Graphene/Ref/bnd15/Grafene.bnd15.nscf.in b/DOS_Opt/2D_Graphene/Ref/bnd15/Grafene.bnd15.nscf.in new file mode 100644 index 0000000..1a7695a --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/bnd15/Grafene.bnd15.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 15, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF 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pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 5, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 21 21 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Ref/bnd5/Grafene.dos.dat b/DOS_Opt/2D_Graphene/Ref/bnd5/Grafene.dos.dat new file mode 100644 index 0000000..450a479 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/bnd5/Grafene.dos.dat @@ -0,0 +1,4502 @@ +# E (eV) dos(E) Int dos(E) EFermi = -2.603 eV + -15.000 0.3996E+00 0.3996E-02 + -14.990 0.4142E+00 0.8138E-02 + -14.980 0.4288E+00 0.1243E-01 + -14.970 0.4429E+00 0.1686E-01 + -14.960 0.4564E+00 0.2142E-01 + -14.950 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0.2295E-84 0.3775E+02 + 29.930 0.2295E-84 0.3775E+02 + 29.940 0.2295E-84 0.3775E+02 + 29.950 0.2295E-84 0.3775E+02 + 29.960 0.2295E-84 0.3775E+02 + 29.970 0.2295E-84 0.3775E+02 + 29.980 0.2295E-84 0.3775E+02 + 29.990 0.2295E-84 0.3775E+02 + 30.000 0.2295E-84 0.3775E+02 diff --git a/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.dos.in b/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.dos.in new file mode 100644 index 0000000..e118e9f --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.dos.in @@ -0,0 +1,9 @@ +&dos + outdir='./tmp' + prefix='Grafene' + fildos='Grafene.dos.dat', + degauss=0.01 + Emin=-15.0, Emax=30.0, DeltaE=0.01 +/ + + diff --git a/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.kpt15.nscf.in b/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.kpt15.nscf.in new file mode 100644 index 0000000..dd8c94f --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.kpt15.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 15 15 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.pw2gw.in b/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.pw2gw.in new file mode 100644 index 0000000..2cdff97 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt15/Grafene.pw2gw.in @@ -0,0 +1,4 @@ +&inputpp + prefix='Grafene', + outdir='./tmp', +/ diff --git a/DOS_Opt/2D_Graphene/Ref/kpt15/epsTOT.dat b/DOS_Opt/2D_Graphene/Ref/kpt15/epsTOT.dat new file mode 100644 index 0000000..0826b1b --- 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0.433333 -0.433333 -0.500000 0.008889 + -0.500000 -0.500000 -0.500000 0.004444 diff --git a/DOS_Opt/2D_Graphene/Ref/kpt21/.DS_Store b/DOS_Opt/2D_Graphene/Ref/kpt21/.DS_Store new file mode 100644 index 0000000..5008ddf Binary files /dev/null and b/DOS_Opt/2D_Graphene/Ref/kpt21/.DS_Store differ diff --git a/DOS_Opt/2D_Graphene/Ref/kpt21/Grafene.dos.dat b/DOS_Opt/2D_Graphene/Ref/kpt21/Grafene.dos.dat new file mode 100644 index 0000000..be6bf9d --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt21/Grafene.dos.dat @@ -0,0 +1,4502 @@ +# E (eV) dos(E) Int dos(E) EFermi = -2.603 eV + -15.000 0.3996E+00 0.3996E-02 + -14.990 0.4142E+00 0.8138E-02 + -14.980 0.4288E+00 0.1243E-01 + -14.970 0.4429E+00 0.1686E-01 + -14.960 0.4564E+00 0.2142E-01 + -14.950 0.4689E+00 0.2611E-01 + -14.940 0.4801E+00 0.3091E-01 + -14.930 0.4897E+00 0.3581E-01 + -14.920 0.4975E+00 0.4078E-01 + -14.910 0.5034E+00 0.4582E-01 + -14.900 0.5071E+00 0.5089E-01 + -14.890 0.5086E+00 0.5597E-01 + -14.880 0.5079E+00 0.6105E-01 + 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--- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt21/Grafene.kpt21.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 21 21 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Ref/kpt21/Grafene.pw2gw.in b/DOS_Opt/2D_Graphene/Ref/kpt21/Grafene.pw2gw.in new file mode 100644 index 0000000..2cdff97 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt21/Grafene.pw2gw.in @@ -0,0 +1,4 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-0,0 +1,4502 @@ +# E (eV) dos(E) Int dos(E) EFermi = -2.603 eV + -15.000 0.3960E+00 0.3960E-02 + -14.990 0.4025E+00 0.7985E-02 + -14.980 0.4091E+00 0.1208E-01 + -14.970 0.4157E+00 0.1623E-01 + -14.960 0.4221E+00 0.2045E-01 + -14.950 0.4281E+00 0.2474E-01 + -14.940 0.4336E+00 0.2907E-01 + -14.930 0.4384E+00 0.3346E-01 + -14.920 0.4425E+00 0.3788E-01 + -14.910 0.4457E+00 0.4234E-01 + -14.900 0.4480E+00 0.4682E-01 + -14.890 0.4494E+00 0.5131E-01 + -14.880 0.4497E+00 0.5581E-01 + -14.870 0.4491E+00 0.6030E-01 + -14.860 0.4476E+00 0.6478E-01 + -14.850 0.4452E+00 0.6923E-01 + -14.840 0.4421E+00 0.7365E-01 + -14.830 0.4384E+00 0.7803E-01 + -14.820 0.4341E+00 0.8237E-01 + -14.810 0.4294E+00 0.8667E-01 + -14.800 0.4244E+00 0.9091E-01 + -14.790 0.4193E+00 0.9511E-01 + -14.780 0.4142E+00 0.9925E-01 + -14.770 0.4092E+00 0.1033E+00 + -14.760 0.4044E+00 0.1074E+00 + -14.750 0.3999E+00 0.1114E+00 + -14.740 0.3957E+00 0.1153E+00 + -14.730 0.3920E+00 0.1193E+00 + -14.720 0.3888E+00 0.1231E+00 + -14.710 0.3860E+00 0.1270E+00 + -14.700 0.3838E+00 0.1308E+00 + -14.690 0.3820E+00 0.1347E+00 + -14.680 0.3807E+00 0.1385E+00 + -14.670 0.3798E+00 0.1423E+00 + -14.660 0.3793E+00 0.1461E+00 + -14.650 0.3792E+00 0.1499E+00 + -14.640 0.3792E+00 0.1536E+00 + -14.630 0.3794E+00 0.1574E+00 + -14.620 0.3796E+00 0.1612E+00 + -14.610 0.3798E+00 0.1650E+00 + -14.600 0.3799E+00 0.1688E+00 + -14.590 0.3798E+00 0.1726E+00 + -14.580 0.3794E+00 0.1764E+00 + -14.570 0.3787E+00 0.1802E+00 + -14.560 0.3777E+00 0.1840E+00 + -14.550 0.3763E+00 0.1878E+00 + -14.540 0.3745E+00 0.1915E+00 + -14.530 0.3724E+00 0.1952E+00 + -14.520 0.3700E+00 0.1989E+00 + -14.510 0.3674E+00 0.2026E+00 + -14.500 0.3645E+00 0.2062E+00 + -14.490 0.3616E+00 0.2099E+00 + -14.480 0.3586E+00 0.2134E+00 + -14.470 0.3556E+00 0.2170E+00 + -14.460 0.3527E+00 0.2205E+00 + -14.450 0.3499E+00 0.2240E+00 + -14.440 0.3474E+00 0.2275E+00 + -14.430 0.3450E+00 0.2309E+00 + -14.420 0.3428E+00 0.2344E+00 + -14.410 0.3409E+00 0.2378E+00 + -14.400 0.3392E+00 0.2412E+00 + -14.390 0.3376E+00 0.2446E+00 + -14.380 0.3362E+00 0.2479E+00 + -14.370 0.3349E+00 0.2513E+00 + -14.360 0.3337E+00 0.2546E+00 + -14.350 0.3326E+00 0.2579E+00 + -14.340 0.3316E+00 0.2612E+00 + -14.330 0.3306E+00 0.2645E+00 + -14.320 0.3298E+00 0.2678E+00 + -14.310 0.3291E+00 0.2711E+00 + -14.300 0.3285E+00 0.2744E+00 + -14.290 0.3282E+00 0.2777E+00 + -14.280 0.3281E+00 0.2810E+00 + -14.270 0.3283E+00 0.2843E+00 + -14.260 0.3287E+00 0.2876E+00 + -14.250 0.3294E+00 0.2908E+00 + -14.240 0.3304E+00 0.2942E+00 + -14.230 0.3317E+00 0.2975E+00 + -14.220 0.3331E+00 0.3008E+00 + -14.210 0.3347E+00 0.3041E+00 + -14.200 0.3362E+00 0.3075E+00 + -14.190 0.3377E+00 0.3109E+00 + -14.180 0.3390E+00 0.3143E+00 + -14.170 0.3400E+00 0.3177E+00 + -14.160 0.3406E+00 0.3211E+00 + -14.150 0.3407E+00 0.3245E+00 + -14.140 0.3404E+00 0.3279E+00 + -14.130 0.3394E+00 0.3313E+00 + -14.120 0.3380E+00 0.3347E+00 + -14.110 0.3360E+00 0.3380E+00 + -14.100 0.3336E+00 0.3414E+00 + -14.090 0.3308E+00 0.3447E+00 + -14.080 0.3277E+00 0.3479E+00 + -14.070 0.3244E+00 0.3512E+00 + -14.060 0.3210E+00 0.3544E+00 + -14.050 0.3178E+00 0.3576E+00 + -14.040 0.3146E+00 0.3607E+00 + -14.030 0.3117E+00 0.3638E+00 + -14.020 0.3092E+00 0.3669E+00 + -14.010 0.3069E+00 0.3700E+00 + -14.000 0.3051E+00 0.3731E+00 + -13.990 0.3037E+00 0.3761E+00 + -13.980 0.3026E+00 0.3791E+00 + -13.970 0.3018E+00 0.3821E+00 + -13.960 0.3014E+00 0.3852E+00 + -13.950 0.3011E+00 0.3882E+00 + -13.940 0.3011E+00 0.3912E+00 + -13.930 0.3011E+00 0.3942E+00 + -13.920 0.3013E+00 0.3972E+00 + -13.910 0.3014E+00 0.4002E+00 + -13.900 0.3015E+00 0.4032E+00 + -13.890 0.3016E+00 0.4062E+00 + -13.880 0.3017E+00 0.4093E+00 + -13.870 0.3018E+00 0.4123E+00 + -13.860 0.3018E+00 0.4153E+00 + -13.850 0.3018E+00 0.4183E+00 + -13.840 0.3018E+00 0.4213E+00 + -13.830 0.3019E+00 0.4244E+00 + -13.820 0.3021E+00 0.4274E+00 + -13.810 0.3024E+00 0.4304E+00 + -13.800 0.3028E+00 0.4334E+00 + -13.790 0.3032E+00 0.4365E+00 + -13.780 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0.2732E+00 0.5298E+00 + -13.460 0.2769E+00 0.5325E+00 + -13.450 0.2815E+00 0.5353E+00 + -13.440 0.2868E+00 0.5382E+00 + -13.430 0.2929E+00 0.5411E+00 + -13.420 0.2996E+00 0.5441E+00 + -13.410 0.3067E+00 0.5472E+00 + -13.400 0.3141E+00 0.5504E+00 + -13.390 0.3216E+00 0.5536E+00 + -13.380 0.3290E+00 0.5569E+00 + -13.370 0.3361E+00 0.5602E+00 + -13.360 0.3426E+00 0.5636E+00 + -13.350 0.3485E+00 0.5671E+00 + -13.340 0.3535E+00 0.5707E+00 + -13.330 0.3575E+00 0.5742E+00 + -13.320 0.3605E+00 0.5778E+00 + -13.310 0.3623E+00 0.5815E+00 + -13.300 0.3630E+00 0.5851E+00 + -13.290 0.3627E+00 0.5887E+00 + -13.280 0.3614E+00 0.5923E+00 + -13.270 0.3593E+00 0.5959E+00 + -13.260 0.3565E+00 0.5995E+00 + -13.250 0.3532E+00 0.6030E+00 + -13.240 0.3497E+00 0.6065E+00 + -13.230 0.3460E+00 0.6100E+00 + -13.220 0.3425E+00 0.6134E+00 + -13.210 0.3392E+00 0.6168E+00 + -13.200 0.3362E+00 0.6202E+00 + -13.190 0.3338E+00 0.6235E+00 + -13.180 0.3320E+00 0.6268E+00 + -13.170 0.3308E+00 0.6301E+00 + -13.160 0.3302E+00 0.6334E+00 + -13.150 0.3303E+00 0.6367E+00 + -13.140 0.3310E+00 0.6400E+00 + -13.130 0.3323E+00 0.6434E+00 + -13.120 0.3341E+00 0.6467E+00 + -13.110 0.3362E+00 0.6501E+00 + -13.100 0.3388E+00 0.6535E+00 + -13.090 0.3416E+00 0.6569E+00 + -13.080 0.3446E+00 0.6603E+00 + -13.070 0.3477E+00 0.6638E+00 + -13.060 0.3509E+00 0.6673E+00 + -13.050 0.3542E+00 0.6708E+00 + -13.040 0.3574E+00 0.6744E+00 + -13.030 0.3606E+00 0.6780E+00 + -13.020 0.3637E+00 0.6817E+00 + -13.010 0.3666E+00 0.6853E+00 + -13.000 0.3695E+00 0.6890E+00 + -12.990 0.3722E+00 0.6927E+00 + -12.980 0.3747E+00 0.6965E+00 + -12.970 0.3770E+00 0.7003E+00 + -12.960 0.3790E+00 0.7041E+00 + -12.950 0.3808E+00 0.7079E+00 + -12.940 0.3823E+00 0.7117E+00 + -12.930 0.3834E+00 0.7155E+00 + -12.920 0.3842E+00 0.7194E+00 + -12.910 0.3845E+00 0.7232E+00 + -12.900 0.3845E+00 0.7271E+00 + -12.890 0.3840E+00 0.7309E+00 + -12.880 0.3831E+00 0.7347E+00 + -12.870 0.3818E+00 0.7385E+00 + -12.860 0.3801E+00 0.7423E+00 + -12.850 0.3782E+00 0.7461E+00 + -12.840 0.3759E+00 0.7499E+00 + -12.830 0.3735E+00 0.7536E+00 + -12.820 0.3710E+00 0.7573E+00 + -12.810 0.3684E+00 0.7610E+00 + -12.800 0.3658E+00 0.7647E+00 + -12.790 0.3634E+00 0.7683E+00 + -12.780 0.3610E+00 0.7719E+00 + -12.770 0.3588E+00 0.7755E+00 + -12.760 0.3568E+00 0.7791E+00 + -12.750 0.3550E+00 0.7826E+00 + -12.740 0.3532E+00 0.7862E+00 + -12.730 0.3516E+00 0.7897E+00 + -12.720 0.3500E+00 0.7932E+00 + -12.710 0.3484E+00 0.7967E+00 + -12.700 0.3467E+00 0.8001E+00 + -12.690 0.3449E+00 0.8036E+00 + -12.680 0.3429E+00 0.8070E+00 + -12.670 0.3409E+00 0.8104E+00 + -12.660 0.3387E+00 0.8138E+00 + -12.650 0.3364E+00 0.8172E+00 + -12.640 0.3342E+00 0.8205E+00 + -12.630 0.3320E+00 0.8238E+00 + -12.620 0.3302E+00 0.8271E+00 + -12.610 0.3287E+00 0.8304E+00 + -12.600 0.3278E+00 0.8337E+00 + -12.590 0.3275E+00 0.8370E+00 + -12.580 0.3281E+00 0.8402E+00 + -12.570 0.3296E+00 0.8435E+00 + -12.560 0.3321E+00 0.8469E+00 + -12.550 0.3357E+00 0.8502E+00 + -12.540 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a/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.dos.in b/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.dos.in new file mode 100644 index 0000000..e118e9f --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.dos.in @@ -0,0 +1,9 @@ +&dos + outdir='./tmp' + prefix='Grafene' + fildos='Grafene.dos.dat', + degauss=0.01 + Emin=-15.0, Emax=30.0, DeltaE=0.01 +/ + + diff --git a/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.kpt30.nscf.in b/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.kpt30.nscf.in new file mode 100644 index 0000000..ac630b7 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.kpt30.nscf.in @@ -0,0 +1,35 @@ +&CONTROL + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Grafene' + tstress = .true. + tprnfor = .true. + pseudo_dir = '../../Pseudo' + outdir = './tmp' + verbosity = 'high' + disk_io = 'minimal' + wf_collect = .true. +/ +&SYSTEM + ibrav = 4, + celldm(1) = 4.635, + celldm(3) = 6, + nat = 2, + ntyp = 1, + ecutwfc = 40 , + nbnd = 20, + !input_dft = 'bz-vbc' , + occupations = 'smearing' , + degauss = 0.03 , + smearing = 'gaussian' , +/ +&ELECTRONS + mixing_beta = 0.7 , +/ +ATOMIC_SPECIES + C 12.01100 C.pz-vbc.UPF +ATOMIC_POSITIONS crystal + C 0.000000000 0.000000000 0.000000000 + C 0.333333333 0.666666667 0.000000000 +K_POINTS automatic + 30 30 1 1 1 1 diff --git a/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.pw2gw.in b/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.pw2gw.in new file mode 100644 index 0000000..2cdff97 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt30/Grafene.pw2gw.in @@ -0,0 +1,4 @@ +&inputpp + prefix='Grafene', + outdir='./tmp', +/ diff --git a/DOS_Opt/2D_Graphene/Ref/kpt30/epsTOT.dat b/DOS_Opt/2D_Graphene/Ref/kpt30/epsTOT.dat new file mode 100644 index 0000000..80dec2c --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/kpt30/epsTOT.dat @@ -0,0 +1,599 @@ + 0.025000 0.000000 + 0.075000 0.000000 + 0.125000 0.000000 + 0.175000 0.000000 + 0.225000 0.000000 + 0.275000 0.000000 + 0.325000 0.000000 + 0.375000 0.000000 + 0.425000 0.000000 + 0.475000 0.000000 + 0.525000 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17.950000 0.626903 + 18.000000 0.634519 + 18.050000 0.579176 + 18.100000 0.496290 + 18.150000 0.494410 + 18.200000 0.538628 + 18.250000 0.510740 + 18.300000 0.489921 + 18.350000 0.482443 + 18.400000 0.474715 + 18.450000 0.462229 + 18.500000 0.470217 + 18.550000 0.443879 + 18.600000 0.446315 + 18.650000 0.452181 + 18.700000 0.420293 + 18.750000 0.433790 + 18.800000 0.426578 + 18.850000 0.418853 + 18.900000 0.401833 + 18.950000 0.407544 + 19.000000 0.407062 + 19.050000 0.388629 + 19.100000 0.379345 + 19.150000 0.361034 + 19.200000 0.371440 + 19.250000 0.368428 + 19.300000 0.347680 + 19.350000 0.343336 + 19.400000 0.353454 + 19.450000 0.342565 + 19.500000 0.338141 + 19.550000 0.338051 + 19.600000 0.323739 + 19.650000 0.337425 + 19.700000 0.329875 + 19.750000 0.327403 + 19.800000 0.323191 + 19.850000 0.325078 + 19.900000 0.323060 + 19.950000 0.310651 diff --git a/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_dos_bnd.gnu b/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_dos_bnd.gnu new file mode 100644 index 0000000..3ed3eeb --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_dos_bnd.gnu @@ -0,0 +1,10 @@ +#plot Grafene_dos + +set title 'Grafene DOS' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel 'DOS' font ',14' +set key font ',14' +set xtics font ',12' +set ytics font ',12' +plot '../bnd5/Grafene.dos.dat' u 1:2 t 'bnd5' w l dashtype 2 , '../bnd10/Grafene.dos.dat' u 1:2 w l lw 2 lc rgb 'red' t 'bnd10' , '../bnd15/Grafene.dos.dat' u 1:2 w l lw 2 lc rgb 'black' t 'bnd15' + diff --git a/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_dos_kpt.gnu b/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_dos_kpt.gnu new file mode 100644 index 0000000..192e6bb --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_dos_kpt.gnu @@ -0,0 +1,10 @@ +#plot Grafene_dos + +set title 'Grafene DOS' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel 'DOS' font ',14' +set key font ',14' +set xtics font ',12' +set ytics font ',12' +plot '../kpt15/Grafene.dos.dat' u 1:2 t 'kpt15' w l dashtype 2 , '../kpt21/Grafene.dos.dat' u 1:2 w l lw 2 lc rgb 'red' t 'kpt21' , '../kpt30/Grafene.dos.dat' u 1:2 w l lw 2 lc rgb 'black' t 'kpt30' + diff --git a/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_opt_bnd.gnu b/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_opt_bnd.gnu new file mode 100644 index 0000000..4d2cb98 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_opt_bnd.gnu @@ -0,0 +1,11 @@ +#plot Grafene_eps + +set title 'Grafene {/Symbol e}_2' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel '{/Symbol e}_2' font ',14' +set key font ',14' +set yrange [0:6] +set xtics font ',12' +set ytics font ',12' +plot '../bnd5/epsTOT.dat' u 1:2 t 'bnd5' w l dashtype 2 , '../bnd10/epsTOT.dat' u 1:2 w l lw 1 lc rgb 'red' t 'bnd10' , '../bnd15/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'blue' t 'bnd15' + diff --git a/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_opt_kpt.gnu b/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_opt_kpt.gnu new file mode 100644 index 0000000..18ae9a8 --- /dev/null +++ b/DOS_Opt/2D_Graphene/Ref/script_plot/grafene_opt_kpt.gnu @@ -0,0 +1,11 @@ +#plot Grafene_eps + +set title 'Grafene {/Symbol e}_2' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel '{/Symbol e}_2' font ',14' +set key font ',14' +set yrange [0:15] +set xtics font ',12' +set ytics font ',12' +plot '../kpt15/epsTOT.dat' u 1:2 t 'kpt15' w l dashtype 2 , '../kpt21/epsTOT.dat' u 1:2 w l lw 1 lc rgb 'red' t 'kpt21' , '../kpt30/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'blue' t 'kpt30' , 'epsTOT_396.dat' u 1:2 w l lw 3 lc rgb 'black' t'kpt396' + diff --git a/DOS_Opt/2D_Graphene/link.sh b/DOS_Opt/2D_Graphene/link.sh new file mode 100755 index 0000000..e707356 --- /dev/null +++ b/DOS_Opt/2D_Graphene/link.sh @@ -0,0 +1,13 @@ +for i in 15 21 30 + do + cd kpt$i + ln -s ../tmp tmp + cd ../ +done + +for j in 5 10 15 + do + cd bnd$j + ln -s ../tmp tmp + cd ../ +done diff --git a/DOS_Opt/3D_Si_bulk/.DS_Store b/DOS_Opt/3D_Si_bulk/.DS_Store new file mode 100644 index 0000000..eb09fcb Binary files /dev/null and b/DOS_Opt/3D_Si_bulk/.DS_Store differ diff --git a/DOS_Opt/3D_Si_bulk/README.md b/DOS_Opt/3D_Si_bulk/README.md new file mode 100644 index 0000000..a94b28d --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/README.md @@ -0,0 +1,90 @@ +# Dielectric Function and DOS + +Dielectric function, as well as the DOS, is a quantity that requires the integration over the whole Brillouin zone. In general, in order to produce reliable data, a convergency test over the size of the k-point mesh needs to be run. Since the optical properties depends on both occupied and unoccupied states, another convergency test over the number of bands *nbnd* must be performed. In this section we will calculate the eps2 and the DOS simultaneously. + +## Steps + + 1. Run a *scf* calculation to get a converged charge density + 2. Run a *nscf* calculation to get the eigenvalues od the system + 3. Compute the density of states + 4. Compute de matrix elements and the dielectric function components + 5. Plot the imaginary part of the dielectric function vs energy. + +## Running + + 1. Move into the `Si_bulk/Dos_opt` directory + 2. Run the *scf* calculation with the command to generate the charge density in the tmp directory: + ``` + % pw.x < Si_bulk.scf.in > Si_bulk.scf.out + ``` + 3. Create the directory needed for the convergency on the k-point and the number of bands. + ``` + % mkdir kpt5 kpt10 kpt20 bnd5 bnd10 bnd15 + ``` + 4. Run the *scf* calculation to generate the charge density in the *tmp* directory: + ``` + % pw.x < Si_bulk.scf.in > Si_bulk.scf.out + ``` + 5. Now we have to copy the *tmp* folder in the directories previously created for the convergence. This is necessary to separate the calculation for each k-point and nbnd, avoiding confusion and issues in reading and writing the eigenvalues generated in the different nscf calculation that will be performed. + ``` + % cp -r tmp kpt5 + % cp -r tmp kpt10 + % cp -r tmp kpt20 + % cp -r tmp bnd5 + % cp -r tmp bnd10 + % cp -r tmp bnd15 + ``` + Alternatively, this can be done with a simple for loop just by the command line, typing: + ``` + % for i in 5 10 20; do cp -r tmp kpt$i; done + % for i in 5 10 15; do cp -r tmp bnd$i; done + ``` + 6. Move the different *nscf* input in the relative directories typing: + ``` + % mv Si_bulk_nscf_kpt5.in kpt5/ + % mv Si_bulk_nscf_kpt10.in kpt10/ + % mv Si_bulk_nscf_kpt20.in kpt20/ + % mv Si_bulk_nscf_bnd5.in bnd5/ + % mv Si_bulk_nscf_bnd10.in bnd10/ + % mv Si_bulk_nscf_bnd15.in bnd15/ + ``` + As done before, also this step can be done automatically with an analogue for loop: + ``` + % for i in 5 10 20; do mv Si_bulk_nscf_kpt$i.in kpt$i/; done + % for i in 5 10 15; do mv Si_bulk_nscf_bnd$i.in bnd$i/; done + ``` + 7. We have to copy the Si_bulk.dos.in and Si_bulk.pw2gw.in files in the kptXX e bndYY directories. This is necessary to avoid overwriting of the files since the dos.x and pw2gw.x codes generate file with default name (e.g. `epsTOT.dat`). We have to do this with both the dos and pw2gw input files. + ``` + % xargs -n 1 cp -v Si_bulk_dos.in<<<"kpt5/ kpt10/ kpt20/ bnd5/ bnd10/ bnd15/" + % xargs -n 1 cp -v Si_bulk_pw2gw.in<<<"kpt5/ kpt10/ kpt20/ bnd5/ bnd10/ bnd15/" + ``` + + 8. Once completed the organization of the input files in the relative folder we can start the calculations. Starting from the bnd5 folder we have to run in sequence the *nscf* , the dos and the pw2gw calculation, running the commands: + ``` + % cd bnd5/ + % pw.x < Si_bulk_nscf_bnd5.in > Si_bulk_nscf_bnd5.out + % dos.x < Si_bulk_dos.in > Si_bulk_dos.out + % pw2gw.x < Si_bulk_pw2gw.in > Si_bulk_pw2gw.out + % rm -r tmp + % cd ../bnd10/ + ``` + And so on with the other directories. + 9. Now we can plot the calculated quantities checking the convergence for higher values of k-points grid and nbnd. + 10. To plot the DOS of graphene for different values of *nbnd*, in *gnuplot* + ``` + gnuplot> plot 'bnd5/Si_bulk.dos.dat' u 1:2 t 'bnd5' w l dashtype 2 , 'bnd10/Si_bulk.dos.dat' u 1:2 w l lw 2 lc rgb 'red' t 'bnd10' , 'bnd15/Si_bulk.dos.dat' u 1:2 w l lw 2 lc rgb 'black' t 'bnd15' + ``` + + 11. To plot the DOS of graphene for different values of *kpt*, in *gnuplot* + + ``` + gnuplot> plot 'kpt5/Si_bulk.dos.dat' u 1:2 t 'kpt5' w l dashtype 2 , 'kpt10/Si_bulk.dos.dat' u 1:2 w l lw 2 lc rgb 'red' t 'kpt10' , 'kpt20/Si_bulk.dos.dat' u 1:2 w l lw 2 lc rgb 'black' t 'kpt20' ``` + 12. To plot the eps2 of graphene for different values of *nbnd*, in *gnuplot* : + ``` + gnuplot> plot 'bnd5/epsTOT.dat' u 1:2 t 'bnd5' w l dashtype 2 , 'bnd10/epsTOT.dat' u 1:2 w l lw 1 lc rgb 'red' t 'bnd10' , 'bnd15/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'blue' t 'bnd15' + ``` + + 13. To plot the eps2 of graphene for different values of *kpt*, in *gnuplot* + ``` + gnuplot> plot 'kpt5/epsTOT.dat' u 1:2 t 'kpt5' w l dashtype 2 , 'kpt10/epsTOT.dat' u 1:2 w l lw 1 lc rgb 'red' t 'kpt10' , 'kpt20/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'blue' t 'kpt20' + ``` diff --git a/DOS_Opt/3D_Si_bulk/Ref/.DS_Store b/DOS_Opt/3D_Si_bulk/Ref/.DS_Store new file mode 100644 index 0000000..52a9d65 Binary files /dev/null and b/DOS_Opt/3D_Si_bulk/Ref/.DS_Store differ diff --git a/DOS_Opt/3D_Si_bulk/Ref/Color-online-Band-structure-of-bulk-unstrained-silicon-in-the-sp-3-d-5-s-TB-and-GW.png b/DOS_Opt/3D_Si_bulk/Ref/Color-online-Band-structure-of-bulk-unstrained-silicon-in-the-sp-3-d-5-s-TB-and-GW.png new file mode 100644 index 0000000..5ab20c9 Binary files /dev/null and b/DOS_Opt/3D_Si_bulk/Ref/Color-online-Band-structure-of-bulk-unstrained-silicon-in-the-sp-3-d-5-s-TB-and-GW.png differ diff --git a/DOS_Opt/3D_Si_bulk/Ref/bnd10/Si_bulk.dos.dat b/DOS_Opt/3D_Si_bulk/Ref/bnd10/Si_bulk.dos.dat new file mode 100644 index 0000000..a7f1b77 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/bnd10/Si_bulk.dos.dat @@ -0,0 +1,3502 @@ +# E (eV) dos(E) Int dos(E) EFermi = 0.000 eV + -5.000 0.2703E+00 0.2703E-02 + -4.990 0.2729E+00 0.5432E-02 + -4.980 0.2754E+00 0.8186E-02 + -4.970 0.2778E+00 0.1096E-01 + -4.960 0.2801E+00 0.1377E-01 + -4.950 0.2823E+00 0.1659E-01 + -4.940 0.2844E+00 0.1943E-01 + -4.930 0.2863E+00 0.2230E-01 + -4.920 0.2882E+00 0.2518E-01 + -4.910 0.2900E+00 0.2808E-01 + -4.900 0.2918E+00 0.3100E-01 + -4.890 0.2936E+00 0.3393E-01 + -4.880 0.2955E+00 0.3689E-01 + -4.870 0.2975E+00 0.3986E-01 + -4.860 0.2996E+00 0.4286E-01 + -4.850 0.3019E+00 0.4588E-01 + -4.840 0.3042E+00 0.4892E-01 + -4.830 0.3068E+00 0.5199E-01 + -4.820 0.3094E+00 0.5508E-01 + -4.810 0.3121E+00 0.5820E-01 + -4.800 0.3150E+00 0.6135E-01 + -4.790 0.3178E+00 0.6453E-01 + -4.780 0.3207E+00 0.6774E-01 + -4.770 0.3235E+00 0.7097E-01 + -4.760 0.3262E+00 0.7423E-01 + -4.750 0.3288E+00 0.7752E-01 + -4.740 0.3313E+00 0.8084E-01 + -4.730 0.3336E+00 0.8417E-01 + -4.720 0.3358E+00 0.8753E-01 + -4.710 0.3378E+00 0.9091E-01 + -4.700 0.3396E+00 0.9430E-01 + -4.690 0.3413E+00 0.9772E-01 + -4.680 0.3429E+00 0.1011E+00 + -4.670 0.3443E+00 0.1046E+00 + -4.660 0.3457E+00 0.1080E+00 + -4.650 0.3470E+00 0.1115E+00 + -4.640 0.3483E+00 0.1150E+00 + -4.630 0.3496E+00 0.1185E+00 + -4.620 0.3510E+00 0.1220E+00 + -4.610 0.3525E+00 0.1255E+00 + -4.600 0.3541E+00 0.1291E+00 + -4.590 0.3559E+00 0.1326E+00 + -4.580 0.3578E+00 0.1362E+00 + -4.570 0.3600E+00 0.1398E+00 + -4.560 0.3623E+00 0.1434E+00 + -4.550 0.3648E+00 0.1471E+00 + -4.540 0.3676E+00 0.1508E+00 + -4.530 0.3705E+00 0.1545E+00 + -4.520 0.3736E+00 0.1582E+00 + -4.510 0.3769E+00 0.1620E+00 + -4.500 0.3802E+00 0.1658E+00 + -4.490 0.3835E+00 0.1696E+00 + -4.480 0.3868E+00 0.1735E+00 + -4.470 0.3900E+00 0.1774E+00 + -4.460 0.3931E+00 0.1813E+00 + -4.450 0.3959E+00 0.1853E+00 + -4.440 0.3984E+00 0.1892E+00 + -4.430 0.4007E+00 0.1933E+00 + -4.420 0.4025E+00 0.1973E+00 + -4.410 0.4041E+00 0.2013E+00 + -4.400 0.4053E+00 0.2054E+00 + -4.390 0.4062E+00 0.2094E+00 + -4.380 0.4068E+00 0.2135E+00 + -4.370 0.4072E+00 0.2176E+00 + -4.360 0.4075E+00 0.2216E+00 + -4.350 0.4077E+00 0.2257E+00 + -4.340 0.4081E+00 0.2298E+00 + -4.330 0.4085E+00 0.2339E+00 + -4.320 0.4092E+00 0.2380E+00 + -4.310 0.4102E+00 0.2421E+00 + -4.300 0.4115E+00 0.2462E+00 + -4.290 0.4133E+00 0.2503E+00 + -4.280 0.4155E+00 0.2545E+00 + -4.270 0.4181E+00 0.2587E+00 + -4.260 0.4211E+00 0.2629E+00 + -4.250 0.4244E+00 0.2671E+00 + -4.240 0.4281E+00 0.2714E+00 + -4.230 0.4320E+00 0.2757E+00 + -4.220 0.4360E+00 0.2801E+00 + -4.210 0.4401E+00 0.2845E+00 + -4.200 0.4442E+00 0.2889E+00 + -4.190 0.4482E+00 0.2934E+00 + -4.180 0.4519E+00 0.2979E+00 + -4.170 0.4555E+00 0.3025E+00 + -4.160 0.4587E+00 0.3071E+00 + -4.150 0.4616E+00 0.3117E+00 + -4.140 0.4641E+00 0.3163E+00 + -4.130 0.4663E+00 0.3210E+00 + -4.120 0.4682E+00 0.3257E+00 + -4.110 0.4697E+00 0.3304E+00 + -4.100 0.4710E+00 0.3351E+00 + -4.090 0.4721E+00 0.3398E+00 + -4.080 0.4729E+00 0.3445E+00 + -4.070 0.4737E+00 0.3493E+00 + -4.060 0.4744E+00 0.3540E+00 + -4.050 0.4751E+00 0.3588E+00 + -4.040 0.4758E+00 0.3635E+00 + -4.030 0.4766E+00 0.3683E+00 + -4.020 0.4775E+00 0.3731E+00 + -4.010 0.4785E+00 0.3778E+00 + -4.000 0.4796E+00 0.3826E+00 + -3.990 0.4809E+00 0.3875E+00 + -3.980 0.4823E+00 0.3923E+00 + -3.970 0.4839E+00 0.3971E+00 + -3.960 0.4857E+00 0.4020E+00 + -3.950 0.4877E+00 0.4068E+00 + -3.940 0.4899E+00 0.4117E+00 + -3.930 0.4923E+00 0.4167E+00 + -3.920 0.4949E+00 0.4216E+00 + -3.910 0.4979E+00 0.4266E+00 + -3.900 0.5010E+00 0.4316E+00 + -3.890 0.5045E+00 0.4367E+00 + -3.880 0.5082E+00 0.4417E+00 + -3.870 0.5123E+00 0.4469E+00 + -3.860 0.5165E+00 0.4520E+00 + -3.850 0.5210E+00 0.4572E+00 + -3.840 0.5257E+00 0.4625E+00 + -3.830 0.5304E+00 0.4678E+00 + -3.820 0.5352E+00 0.4731E+00 + -3.810 0.5400E+00 0.4785E+00 + -3.800 0.5447E+00 0.4840E+00 + -3.790 0.5492E+00 0.4895E+00 + -3.780 0.5534E+00 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= 'Si_bulk' + pseudo_dir = '../../pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 10 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +15 15 15 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Ref/bnd10/Si_bulk_pw2gw.in b/DOS_Opt/3D_Si_bulk/Ref/bnd10/Si_bulk_pw2gw.in new file mode 100644 index 0000000..bb9f569 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/bnd10/Si_bulk_pw2gw.in @@ -0,0 +1,10 @@ +&inputpp + prefix='Si_bulk', + outdir='./tmp' + what='gw', + 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0.32055346E-01 0.58447188E-01 0.32055343E-01 6.7598 2.0000 + 338 4 8 0.16227522E-02 0.26775295E-16 0.16227518E-02 8.8249 2.0000 + 338 4 9 0.10763727E-02 0.20879644E-14 0.10763680E-02 10.8617 2.0000 + 338 4 10 0.22888452E-01 0.11525662E-01 0.22888397E-01 10.9902 2.0000 + 339 1 5 0.79143710E-02 0.79143697E-02 0.79143709E-02 11.5776 2.0000 + 339 1 6 0.73879536E-02 0.54188112E-02 0.51359999E-02 13.2597 2.0000 + 339 1 7 0.45738924E-02 0.65430318E-02 0.68258442E-02 13.2597 2.0000 + 339 1 8 0.53297941E-05 0.53297568E-05 0.53297634E-05 17.7138 2.0000 + 339 1 9 0.20470252E-03 0.28709238E-03 0.75123138E-03 19.5075 2.0000 + 339 1 10 0.62398172E-03 0.54159466E-03 0.77452317E-04 19.5075 2.0000 + 339 2 5 0.10481443E-02 0.10481436E-02 0.10481440E-02 8.3739 2.0000 + 339 2 6 0.62349678E-03 0.45731373E-03 0.43344618E-03 10.0559 2.0000 + 339 2 7 0.38600696E-03 0.55219158E-03 0.57605768E-03 10.0559 2.0000 + 339 2 8 0.22243486E-02 0.22243482E-02 0.22243477E-02 14.5101 2.0000 + 339 2 9 0.55238848E-02 0.77471330E-02 0.20271892E-01 16.3037 2.0000 + 339 2 10 0.16838049E-01 0.14614810E-01 0.20900378E-02 16.3037 2.0000 + 339 3 5 0.26393288E+00 0.10057855E+00 0.42550505E-01 2.8763 2.0000 + 339 3 6 0.12143029E+00 0.45137818E-01 0.44138383E-01 4.5584 2.0000 + 339 3 7 0.10493306E+00 0.11394371E+00 0.91042772E-01 4.5584 2.0000 + 339 3 8 0.21460663E-03 0.81781481E-04 0.34598259E-04 9.0125 2.0000 + 339 3 9 0.46885156E-02 0.67733690E-03 0.28560531E-02 10.8062 2.0000 + 339 3 10 0.19623832E-01 0.10939277E-01 0.42506926E-02 10.8062 2.0000 + 339 4 5 0.74417508E-02 0.17079607E+00 0.22882412E+00 2.8763 2.0000 + 339 4 6 0.65259188E-01 0.12315178E+00 0.12150856E+00 4.5584 2.0000 + 339 4 7 0.55461487E-01 0.64850711E-01 0.90394304E-01 4.5584 2.0000 + 339 4 8 0.60509873E-05 0.13887632E-03 0.18605920E-03 9.0125 2.0000 + 339 4 9 0.43211739E-02 0.10429215E-01 0.20063397E-01 10.8062 2.0000 + 339 4 10 0.56963353E-04 0.66446187E-02 0.15203201E-02 10.8062 2.0000 + 340 1 5 0.50860629E-02 0.50860631E-02 0.12191015E-01 11.7435 2.0000 + 340 1 6 0.39446953E-02 0.39446964E-02 0.86695554E-02 13.0604 2.0000 + 340 1 7 0.93918842E-02 0.93918849E-02 0.16853651E-15 13.2075 2.0000 + 340 1 8 0.73825577E-04 0.73825759E-04 0.33309161E-03 17.7168 2.0000 + 340 1 9 0.27841653E-03 0.27841482E-03 0.68254839E-15 19.0811 2.0000 + 340 1 10 0.16867968E-02 0.16867987E-02 0.10523904E-03 19.5312 2.0000 + 340 2 5 0.74767202E-03 0.74767208E-03 0.12186561E-03 8.8704 2.0000 + 340 2 6 0.18415298E-03 0.18415306E-03 0.92898021E-03 10.1873 2.0000 + 340 2 7 0.19556157E-03 0.19556149E-03 0.30380052E-17 10.3344 2.0000 + 340 2 8 0.18984349E-02 0.18984349E-02 0.32228517E-02 14.8437 2.0000 + 340 2 9 0.16797504E-01 0.16797496E-01 0.68138996E-16 16.2080 2.0000 + 340 2 10 0.25790704E-02 0.25790674E-02 0.25436758E-01 16.6581 2.0000 + 340 3 5 0.31765068E-01 0.31765062E-01 0.95779272E-01 3.7133 2.0000 + 340 3 6 0.18557585E-01 0.18557584E-01 0.22606968E+00 5.0302 2.0000 + 340 3 7 0.94368430E-01 0.94368435E-01 0.66547801E-17 5.1773 2.0000 + 340 3 8 0.15634052E-02 0.15634048E-02 0.31258330E-02 9.6866 2.0000 + 340 3 9 0.95925832E-03 0.95925996E-03 0.35235431E-15 11.0509 2.0000 + 340 3 10 0.21782906E-03 0.21782953E-03 0.55589826E-02 11.5010 2.0000 + 340 4 5 0.22674898E+00 0.22674899E+00 0.37874999E-15 3.2730 2.0000 + 340 4 6 0.93567811E-01 0.93567808E-01 0.10762166E-16 4.5898 2.0000 + 340 4 7 0.69275857E-01 0.69275859E-01 0.11039650E+00 4.7369 2.0000 + 340 4 8 0.76595684E-04 0.76595783E-04 0.18399994E-16 9.2462 2.0000 + 340 4 9 0.21620402E-01 0.21620404E-01 0.74649905E-02 10.6106 2.0000 + 340 4 10 0.73480543E-03 0.73480242E-03 0.33801195E-15 11.0606 2.0000 + 341 1 5 0.58403247E-03 0.58403212E-03 0.21440286E-01 11.7804 2.0000 + 341 1 6 0.66642623E-02 0.66642622E-02 0.59219720E-03 13.1351 2.0000 + 341 1 7 0.83580040E-02 0.83579998E-02 0.38953019E-16 13.5213 2.0000 + 341 1 8 0.10807958E-04 0.10807897E-04 0.77751100E-03 17.7639 2.0000 + 341 1 9 0.20929578E-02 0.20929568E-02 0.97081988E-04 18.3316 2.0000 + 341 1 10 0.37674754E-04 0.37673793E-04 0.28969659E-13 18.6825 2.0000 + 341 2 5 0.11972551E-03 0.11972539E-03 0.15055732E-03 9.1862 2.0000 + 341 2 6 0.91170895E-04 0.91170929E-04 0.19431600E-03 10.5410 2.0000 + 341 2 7 0.81977659E-05 0.81977699E-05 0.48566221E-15 10.9272 2.0000 + 341 2 8 0.57593273E-02 0.57593276E-02 0.39908181E-03 15.1697 2.0000 + 341 2 9 0.13047069E-02 0.13047074E-02 0.25482711E-01 15.7375 2.0000 + 341 2 10 0.16796981E-01 0.16796867E-01 0.18043837E-12 16.0884 2.0000 + 341 3 5 0.24674805E-02 0.24674795E-02 0.33522931E-02 4.8540 2.0000 + 341 3 6 0.20052159E-01 0.20052157E-01 0.18043239E+00 6.2088 2.0000 + 341 3 7 0.57405151E-01 0.57405145E-01 0.33527516E-15 6.5950 2.0000 + 341 3 8 0.11793471E-01 0.11793471E-01 0.60460874E-02 10.8375 2.0000 + 341 3 9 0.15582830E-02 0.15582827E-02 0.12529285E-02 11.4053 2.0000 + 341 3 10 0.22249620E-03 0.22249401E-03 0.20586182E-13 11.7561 2.0000 + 341 4 5 0.30028011E+00 0.30028012E+00 0.11121633E-15 3.8046 2.0000 + 341 4 6 0.42357576E-02 0.42357571E-02 0.12094342E-16 5.1594 2.0000 + 341 4 7 0.49706400E-01 0.49706394E-01 0.82819155E-01 5.5456 2.0000 + 341 4 8 0.22100549E-03 0.22100537E-03 0.54359796E-16 9.7881 2.0000 + 341 4 9 0.20495277E-02 0.20495304E-02 0.61891155E-16 10.3559 2.0000 + 341 4 10 0.23126499E-01 0.23126424E-01 0.10360327E-01 10.7067 2.0000 + 342 1 5 0.55381458E-02 0.11729917E-01 0.55381457E-02 11.6473 2.0000 + 342 1 6 0.45635229E-02 0.96842359E-02 0.45635228E-02 12.8906 2.0000 + 342 1 7 0.88830534E-02 0.95513296E-17 0.88830533E-02 13.1980 2.0000 + 342 1 8 0.61882399E-04 0.37457650E-03 0.61882429E-04 17.5914 2.0000 + 342 1 9 0.44027904E-03 0.86798476E-03 0.44027862E-03 19.0125 2.0000 + 342 1 10 0.22870504E-03 0.19707463E-12 0.22871189E-03 20.2023 2.0000 + 342 2 5 0.60634773E-06 0.92814027E-03 0.60634824E-06 8.9773 2.0000 + 342 2 6 0.56733325E-04 0.17356372E-05 0.56733357E-04 10.2206 2.0000 + 342 2 7 0.24706151E-03 0.95095014E-17 0.24706160E-03 10.5280 2.0000 + 342 2 8 0.34747993E-02 0.40733508E-03 0.34747994E-02 14.9214 2.0000 + 342 2 9 0.56528617E-02 0.19126679E-01 0.56528604E-02 16.3425 2.0000 + 342 2 10 0.21154981E-01 0.23966165E-11 0.21154985E-01 17.5323 2.0000 + 342 3 5 0.31159234E-01 0.91941583E-01 0.31159235E-01 3.6329 2.0000 + 342 3 6 0.20628394E-01 0.24435955E+00 0.20628394E-01 4.8762 2.0000 + 342 3 7 0.95828764E-01 0.49355686E-16 0.95828768E-01 5.1836 2.0000 + 342 3 8 0.35739191E-02 0.23149854E-02 0.35739191E-02 9.5770 2.0000 + 342 3 9 0.79790610E-02 0.51009647E-02 0.79790584E-02 10.9981 2.0000 + 342 3 10 0.20555602E-04 0.64054865E-11 0.20548373E-04 12.1879 2.0000 + 342 4 5 0.22429772E+00 0.10238488E-16 0.22429772E+00 3.3558 2.0000 + 342 4 6 0.87788564E-01 0.78360430E-17 0.87788566E-01 4.5991 2.0000 + 342 4 7 0.66606428E-01 0.10157991E+00 0.66606428E-01 4.9065 2.0000 + 342 4 8 0.13976279E-03 0.94912063E-17 0.13976290E-03 9.2999 2.0000 + 342 4 9 0.25085338E-02 0.26846841E-16 0.25085315E-02 10.7210 2.0000 + 342 4 10 0.38412835E-02 0.29303026E-02 0.38412813E-02 11.9108 2.0000 + 343 1 5 0.93052505E-03 0.10322631E-01 0.10322631E-01 11.9434 2.0000 + 343 1 6 0.67153908E-18 0.86564585E-02 0.86564583E-02 12.6463 2.0000 + 343 1 7 0.14546568E-01 0.63998976E-03 0.63998959E-03 13.5682 2.0000 + 343 1 8 0.58650990E-18 0.36945591E-03 0.36945597E-03 17.6992 2.0000 + 343 1 9 0.12364817E-02 0.92256187E-03 0.92256207E-03 18.3123 2.0000 + 343 1 10 0.42599285E-13 0.13124201E-03 0.13125541E-03 19.3999 2.0000 + 343 2 5 0.26657524E-20 0.15516904E-03 0.15516902E-03 9.3953 2.0000 + 343 2 6 0.21194111E-04 0.10117182E-03 0.10117176E-03 10.0981 2.0000 + 343 2 7 0.76431439E-17 0.44325036E-04 0.44325000E-04 11.0200 2.0000 + 343 2 8 0.80411707E-02 0.71901894E-03 0.71901873E-03 15.1510 2.0000 + 343 2 9 0.19671563E-15 0.16172614E-01 0.16172608E-01 15.7641 2.0000 + 343 2 10 0.17157263E-01 0.54768830E-02 0.54768930E-02 16.8517 2.0000 + 343 3 5 0.19433888E-17 0.20383409E-01 0.20383409E-01 4.6902 2.0000 + 343 3 6 0.69760076E-01 0.55548673E-01 0.55548670E-01 5.3931 2.0000 + 343 3 7 0.14674954E-17 0.94550401E-01 0.94550399E-01 6.3150 2.0000 + 343 3 8 0.92040430E-02 0.72914565E-02 0.72914562E-02 10.4460 2.0000 + 343 3 9 0.53349874E-15 0.89937639E-03 0.89937390E-03 11.0591 2.0000 + 343 3 10 0.50865807E-02 0.83293544E-02 0.83295164E-02 12.1467 2.0000 + 343 4 5 0.32150145E+00 0.57696193E-01 0.57696193E-01 3.9628 2.0000 + 343 4 6 0.74024956E-16 0.12067445E+00 0.12067445E+00 4.6656 2.0000 + 343 4 7 0.72692862E-01 0.33350019E-02 0.33350017E-02 5.5876 2.0000 + 343 4 8 0.10074200E-14 0.91827245E-04 0.91826848E-04 9.7186 2.0000 + 343 4 9 0.22401172E-01 0.32128164E-02 0.32128177E-02 10.3317 2.0000 + 343 4 10 0.19477676E-11 0.13476472E-03 0.13481386E-03 11.4193 2.0000 + 344 1 5 0.88497419E-02 0.88497421E-02 0.88497420E-02 11.3066 2.0000 + 344 1 6 0.26301170E-02 0.48157071E-02 0.12136322E-01 12.9870 2.0000 + 344 1 7 0.10424648E-01 0.82390568E-02 0.91844178E-03 12.9870 2.0000 + 344 1 8 0.93092496E-17 0.51728066E-17 0.54822366E-17 17.4217 2.0000 + 344 1 9 0.12851532E-13 0.86034561E-14 0.68413043E-14 20.2506 2.0000 + 344 1 10 0.25054872E-11 0.24207586E-11 0.16670129E-11 20.2506 2.0000 + 344 2 5 0.98743650E-18 0.94263800E-19 0.18184187E-18 8.6837 2.0000 + 344 2 6 0.18253079E-17 0.65835831E-17 0.23712862E-19 10.3642 2.0000 + 344 2 7 0.14093071E-16 0.41542437E-17 0.33459850E-17 10.3642 2.0000 + 344 2 8 0.18724982E-02 0.18724984E-02 0.18724983E-02 14.7988 2.0000 + 344 2 9 0.29858276E-02 0.21380221E-01 0.21415688E-01 17.6277 2.0000 + 344 2 10 0.27535413E-01 0.91409980E-02 0.91053451E-02 17.6277 2.0000 + 344 3 5 0.14590336E+00 0.19101164E-01 0.24315110E+00 2.8725 2.0000 + 344 3 6 0.29586086E-01 0.57920848E-01 0.21761575E+00 4.5529 2.0000 + 344 3 7 0.15144226E+00 0.67681812E-01 0.59199187E-02 4.5529 2.0000 + 344 3 8 0.30397404E-16 0.14459100E-16 0.27371854E-16 8.9875 2.0000 + 344 3 9 0.14947511E-13 0.54268777E-14 0.67332149E-13 11.8165 2.0000 + 344 3 10 0.21676705E-10 0.71795557E-11 0.93430471E-11 11.8165 2.0000 + 344 4 5 0.12620039E+00 0.25300259E+00 0.28952649E-01 2.8725 2.0000 + 344 4 6 0.11162948E+00 0.10320689E+00 0.10207614E-01 4.5529 2.0000 + 344 4 7 0.60786620E-01 0.12463489E+00 0.11970117E+00 4.5529 2.0000 + 344 4 8 0.25924754E-16 0.15914373E-15 0.10013950E-16 8.9875 2.0000 + 344 4 9 0.46825734E-13 0.17149896E-13 0.26372124E-13 11.8165 2.0000 + 344 4 10 0.13499795E-10 0.17396224E-10 0.54202414E-11 11.8165 2.0000 diff --git a/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk.dos.dat b/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk.dos.dat new file mode 100644 index 0000000..58a744a --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk.dos.dat @@ -0,0 +1,3502 @@ +# E (eV) dos(E) Int dos(E) EFermi = 0.000 eV + -5.000 0.2703E+00 0.2703E-02 + -4.990 0.2729E+00 0.5432E-02 + -4.980 0.2754E+00 0.8186E-02 + -4.970 0.2778E+00 0.1096E-01 + -4.960 0.2801E+00 0.1377E-01 + -4.950 0.2823E+00 0.1659E-01 + -4.940 0.2844E+00 0.1943E-01 + -4.930 0.2863E+00 0.2230E-01 + -4.920 0.2882E+00 0.2518E-01 + -4.910 0.2900E+00 0.2808E-01 + -4.900 0.2918E+00 0.3100E-01 + 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b/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk_dos.in @@ -0,0 +1,9 @@ +&dos + outdir='./tmp' + prefix='Si_bulk' + fildos='Si_bulk.dos.dat', + degauss=0.01 + Emin=-5.0, Emax=30.0, DeltaE=0.01 +/ + + diff --git a/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk_nscf_bnd15.in b/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk_nscf_bnd15.in new file mode 100644 index 0000000..9c63e43 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk_nscf_bnd15.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 15 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +15 15 15 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk_pw2gw.in b/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk_pw2gw.in new file mode 100644 index 0000000..bb9f569 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/bnd15/Si_bulk_pw2gw.in @@ -0,0 +1,10 @@ +&inputpp + prefix='Si_bulk', + outdir='./tmp' + what='gw', + qplda=.false., + vxcdiag=.false., + vkb=.false., + Emax=10.0 + DeltaE=0.02 +/ diff --git a/DOS_Opt/3D_Si_bulk/Ref/bnd15/epsTOT.dat b/DOS_Opt/3D_Si_bulk/Ref/bnd15/epsTOT.dat new file mode 100644 index 0000000..d4d347a --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/bnd15/epsTOT.dat @@ -0,0 +1,500 @@ + 0.010000 0.000000 + 0.030000 0.000000 + 0.050000 0.000000 + 0.070000 0.000000 + 0.090000 0.000000 + 0.110000 0.000000 + 0.130000 0.000000 + 0.150000 0.000000 + 0.170000 0.000000 + 0.190000 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16.3425 2.0000 + 342 2 10 0.21154890E-01 0.27927457E-15 0.21154893E-01 17.5323 2.0000 + 342 2 11 0.16753989E-04 0.98469267E-04 0.16754006E-04 18.4998 2.0000 + 342 2 12 0.15986537E-02 0.10974912E-15 0.15986555E-02 18.5258 2.0000 + 342 2 13 0.20307357E-04 0.17805141E-01 0.20307301E-04 19.3194 2.0000 + 342 2 14 0.55945144E-02 0.35601417E-03 0.55945186E-02 20.8520 2.0000 + 342 2 15 0.30120052E-03 0.41978423E-03 0.30120206E-03 26.1219 2.0000 + 342 3 5 0.31159235E-01 0.91941582E-01 0.31159236E-01 3.6329 2.0000 + 342 3 6 0.20628394E-01 0.24435955E+00 0.20628394E-01 4.8762 2.0000 + 342 3 7 0.95828767E-01 0.24193516E-17 0.95828766E-01 5.1836 2.0000 + 342 3 8 0.35739192E-02 0.23149851E-02 0.35739192E-02 9.5770 2.0000 + 342 3 9 0.79790602E-02 0.51009720E-02 0.79790603E-02 10.9981 2.0000 + 342 3 10 0.20555387E-04 0.31519003E-15 0.20555427E-04 12.1879 2.0000 + 342 3 11 0.48190812E-02 0.30347180E-01 0.48190788E-02 13.1554 2.0000 + 342 3 12 0.15855914E-02 0.53502457E-16 0.15855901E-02 13.1814 2.0000 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0.93052509E-03 0.10322631E-01 0.10322631E-01 11.9434 2.0000 + 343 1 6 0.20693237E-19 0.86564579E-02 0.86564579E-02 12.6463 2.0000 + 343 1 7 0.14546567E-01 0.63998975E-03 0.63998975E-03 13.5682 2.0000 + 343 1 8 0.82658021E-19 0.36945598E-03 0.36945600E-03 17.6992 2.0000 + 343 1 9 0.12364819E-02 0.92256206E-03 0.92256204E-03 18.3123 2.0000 + 343 1 10 0.65215741E-18 0.13124941E-03 0.13124944E-03 19.3999 2.0000 + 343 1 11 0.54711534E-03 0.12355364E-02 0.12355360E-02 21.0865 2.0000 + 343 1 12 0.79241545E-17 0.25481374E-04 0.25481360E-04 21.3741 2.0000 + 343 1 13 0.14654035E-02 0.11258845E-02 0.11258858E-02 23.0333 2.0000 + 343 1 14 0.41721018E-16 0.81110037E-04 0.81109983E-04 23.7727 2.0000 + 343 1 15 0.82526463E-03 0.11910219E-02 0.11910321E-02 28.9271 2.0000 + 343 2 5 0.14867062E-18 0.15516900E-03 0.15516902E-03 9.3953 2.0000 + 343 2 6 0.21194118E-04 0.10117177E-03 0.10117177E-03 10.0981 2.0000 + 343 2 7 0.31514500E-18 0.44324986E-04 0.44324991E-04 11.0200 2.0000 + 343 2 8 0.80411714E-02 0.71901823E-03 0.71901824E-03 15.1510 2.0000 + 343 2 9 0.17923233E-19 0.16172604E-01 0.16172604E-01 15.7641 2.0000 + 343 2 10 0.17157271E-01 0.54770320E-02 0.54770319E-02 16.8517 2.0000 + 343 2 11 0.78147662E-18 0.55012039E-06 0.55011744E-06 18.5383 2.0000 + 343 2 12 0.46395052E-02 0.62916890E-02 0.62916886E-02 18.8259 2.0000 + 343 2 13 0.29956363E-16 0.73200782E-02 0.73200774E-02 20.4852 2.0000 + 343 2 14 0.75494169E-02 0.19853590E-02 0.19853597E-02 21.2246 2.0000 + 343 2 15 0.72454596E-13 0.33213874E-04 0.33215206E-04 26.3790 2.0000 + 343 3 5 0.79210599E-20 0.20383409E-01 0.20383409E-01 4.6902 2.0000 + 343 3 6 0.69760074E-01 0.55548673E-01 0.55548673E-01 5.3931 2.0000 + 343 3 7 0.21819253E-18 0.94550400E-01 0.94550400E-01 6.3150 2.0000 + 343 3 8 0.92040413E-02 0.72914546E-02 0.72914547E-02 10.4460 2.0000 + 343 3 9 0.25263194E-17 0.89937448E-03 0.89937452E-03 11.0591 2.0000 + 343 3 10 0.50865322E-02 0.83293886E-02 0.83293884E-02 12.1467 2.0000 + 343 3 11 0.83988283E-17 0.30576763E-02 0.30576761E-02 13.8333 2.0000 + 343 3 12 0.28748640E-02 0.68826113E-02 0.68826115E-02 14.1209 2.0000 + 343 3 13 0.23052265E-15 0.15473731E-06 0.15474498E-06 15.7801 2.0000 + 343 3 14 0.64528339E-03 0.55221633E-02 0.55221639E-02 16.5195 2.0000 + 343 3 15 0.56350033E-14 0.13533818E-02 0.13533904E-02 21.6739 2.0000 + 343 4 5 0.32150145E+00 0.57696191E-01 0.57696191E-01 3.9628 2.0000 + 343 4 6 0.87856132E-19 0.12067445E+00 0.12067445E+00 4.6656 2.0000 + 343 4 7 0.72692858E-01 0.33350023E-02 0.33350022E-02 5.5876 2.0000 + 343 4 8 0.22408058E-18 0.91827023E-04 0.91827030E-04 9.7186 2.0000 + 343 4 9 0.22401193E-01 0.32128217E-02 0.32128217E-02 10.3317 2.0000 + 343 4 10 0.63077580E-18 0.13479214E-03 0.13479213E-03 11.4193 2.0000 + 343 4 11 0.18726272E-01 0.16111730E-01 0.16111731E-01 13.1059 2.0000 + 343 4 12 0.12865588E-17 0.24921690E-03 0.24921697E-03 13.3935 2.0000 + 343 4 13 0.74502275E-02 0.39622674E-03 0.39622731E-03 15.0527 2.0000 + 343 4 14 0.21364737E-16 0.15362614E-02 0.15362620E-02 15.7921 2.0000 + 343 4 15 0.20755471E-02 0.17572972E-02 0.17572910E-02 20.9465 2.0000 + 344 1 5 0.88497427E-02 0.88497427E-02 0.88497428E-02 11.3066 2.0000 + 344 1 6 0.60257237E-02 0.29091007E-02 0.10647322E-01 12.9870 2.0000 + 344 1 7 0.70290405E-02 0.10145663E-01 0.24074423E-02 12.9870 2.0000 + 344 1 8 0.22176869E-17 0.59426526E-20 0.27319282E-18 17.4217 2.0000 + 344 1 9 0.41312356E-16 0.36584197E-17 0.36114689E-16 20.2506 2.0000 + 344 1 10 0.12496189E-15 0.66609831E-16 0.69179174E-16 20.2506 2.0000 + 344 1 11 0.52524289E-04 0.38637941E-04 0.49803389E-05 21.1210 2.0000 + 344 1 12 0.11570793E-04 0.25457003E-04 0.59114813E-04 21.1210 2.0000 + 344 1 13 0.31501766E-02 0.31501765E-02 0.31501764E-02 21.1779 2.0000 + 344 1 14 0.13066145E-16 0.87310481E-17 0.23041865E-17 22.9588 2.0000 + 344 1 15 0.10885945E-02 0.10885935E-02 0.10886001E-02 29.3406 2.0000 + 344 2 5 0.19539404E-19 0.81272270E-19 0.14548786E-18 8.6837 2.0000 + 344 2 6 0.29533574E-19 0.95756521E-20 0.17947444E-18 10.3642 2.0000 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0.88562267E-16 0.13772962E-15 0.76809241E-16 11.8165 2.0000 + 344 3 11 0.34536389E-01 0.24772700E-01 0.14582513E-01 12.6869 2.0000 + 344 3 12 0.29481922E-02 0.25169800E-02 0.86896474E-02 12.6869 2.0000 + 344 3 13 0.27015194E-02 0.16189667E-02 0.11923641E-02 12.7438 2.0000 + 344 3 14 0.15756795E-16 0.14009472E-16 0.17660365E-16 14.5247 2.0000 + 344 3 15 0.34149563E-02 0.20464927E-02 0.15072316E-02 20.9065 2.0000 + 344 4 5 0.72090999E-01 0.15224009E+00 0.18382453E+00 2.8725 2.0000 + 344 4 6 0.12028230E+00 0.10608674E+00 0.19758050E+00 4.5529 2.0000 + 344 4 7 0.28482401E-01 0.77711411E-01 0.23325634E-04 4.5529 2.0000 + 344 4 8 0.34869163E-18 0.15036806E-19 0.32229910E-19 8.9875 2.0000 + 344 4 9 0.46884958E-16 0.43577547E-17 0.25515145E-17 11.8165 2.0000 + 344 4 10 0.12726909E-15 0.95543201E-16 0.14870626E-15 11.8165 2.0000 + 344 4 11 0.58698977E-02 0.81349368E-02 0.14998644E-03 12.6869 2.0000 + 344 4 12 0.15343136E-01 0.23272997E-01 0.35275466E-01 12.6869 2.0000 + 344 4 13 0.97371411E-03 0.20562668E-02 0.24828694E-02 12.7438 2.0000 + 344 4 14 0.13973158E-16 0.40036309E-17 0.71738038E-17 14.5247 2.0000 + 344 4 15 0.12308600E-02 0.25992653E-02 0.31385612E-02 20.9065 2.0000 diff --git a/DOS_Opt/3D_Si_bulk/Ref/bnd5/Si_bulk.dos.dat b/DOS_Opt/3D_Si_bulk/Ref/bnd5/Si_bulk.dos.dat new file mode 100644 index 0000000..17f3e20 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/bnd5/Si_bulk.dos.dat @@ -0,0 +1,3502 @@ +# E (eV) dos(E) Int dos(E) EFermi = 0.000 eV + -5.000 0.2703E+00 0.2703E-02 + -4.990 0.2729E+00 0.5432E-02 + -4.980 0.2754E+00 0.8186E-02 + -4.970 0.2778E+00 0.1096E-01 + -4.960 0.2801E+00 0.1377E-01 + -4.950 0.2823E+00 0.1659E-01 + -4.940 0.2844E+00 0.1943E-01 + -4.930 0.2863E+00 0.2230E-01 + -4.920 0.2882E+00 0.2518E-01 + -4.910 0.2900E+00 0.2808E-01 + -4.900 0.2918E+00 0.3100E-01 + -4.890 0.2936E+00 0.3393E-01 + -4.880 0.2955E+00 0.3689E-01 + -4.870 0.2975E+00 0.3986E-01 + -4.860 0.2996E+00 0.4286E-01 + -4.850 0.3019E+00 0.4588E-01 + -4.840 0.3042E+00 0.4892E-01 + -4.830 0.3068E+00 0.5199E-01 + -4.820 0.3094E+00 0.5508E-01 + -4.810 0.3121E+00 0.5820E-01 + -4.800 0.3150E+00 0.6135E-01 + -4.790 0.3178E+00 0.6453E-01 + -4.780 0.3207E+00 0.6774E-01 + -4.770 0.3235E+00 0.7097E-01 + -4.760 0.3262E+00 0.7423E-01 + -4.750 0.3288E+00 0.7752E-01 + -4.740 0.3313E+00 0.8084E-01 + -4.730 0.3336E+00 0.8417E-01 + -4.720 0.3358E+00 0.8753E-01 + -4.710 0.3378E+00 0.9091E-01 + -4.700 0.3396E+00 0.9430E-01 + -4.690 0.3413E+00 0.9772E-01 + -4.680 0.3429E+00 0.1011E+00 + -4.670 0.3443E+00 0.1046E+00 + -4.660 0.3457E+00 0.1080E+00 + -4.650 0.3470E+00 0.1115E+00 + -4.640 0.3483E+00 0.1150E+00 + -4.630 0.3496E+00 0.1185E+00 + -4.620 0.3510E+00 0.1220E+00 + -4.610 0.3525E+00 0.1255E+00 + -4.600 0.3541E+00 0.1291E+00 + -4.590 0.3559E+00 0.1326E+00 + -4.580 0.3578E+00 0.1362E+00 + -4.570 0.3600E+00 0.1398E+00 + -4.560 0.3623E+00 0.1434E+00 + -4.550 0.3648E+00 0.1471E+00 + -4.540 0.3676E+00 0.1508E+00 + -4.530 0.3705E+00 0.1545E+00 + -4.520 0.3736E+00 0.1582E+00 + -4.510 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a/DOS_Opt/3D_Si_bulk/Ref/bnd5/Si_bulk_nscf_bnd5.in b/DOS_Opt/3D_Si_bulk/Ref/bnd5/Si_bulk_nscf_bnd5.in new file mode 100644 index 0000000..6888d85 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/bnd5/Si_bulk_nscf_bnd5.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 5 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +15 15 15 1 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11.5776 2.0000 + 339 2 5 0.10481745E-02 0.10481053E-02 0.10481490E-02 8.3739 2.0000 + 339 3 5 0.16572497E+00 0.10487473E+00 0.13645914E+00 2.8763 2.0000 + 339 4 5 0.10564173E+00 0.16650822E+00 0.13491509E+00 2.8763 2.0000 + 340 1 5 0.50861602E-02 0.50858800E-02 0.12191055E-01 11.7435 2.0000 + 340 2 5 0.74768985E-03 0.74767568E-03 0.12186433E-03 8.8704 2.0000 + 340 3 5 0.31763898E-01 0.31766118E-01 0.95778331E-01 3.7133 2.0000 + 340 4 5 0.22674740E+00 0.22675246E+00 0.16148809E-10 3.2730 2.0000 + 341 1 5 0.58404258E-03 0.58402188E-03 0.21440315E-01 11.7804 2.0000 + 341 2 5 0.11972935E-03 0.11972021E-03 0.15056027E-03 9.1862 2.0000 + 341 3 5 0.24674251E-02 0.24675403E-02 0.33523044E-02 4.8540 2.0000 + 341 4 5 0.30027925E+00 0.30028106E+00 0.33475908E-12 3.8046 2.0000 + 342 1 5 0.55381205E-02 0.11729940E-01 0.55381572E-02 11.6473 2.0000 + 342 2 5 0.60643328E-06 0.92811739E-03 0.60622395E-06 8.9773 2.0000 + 342 3 5 0.31159386E-01 0.91941164E-01 0.31159126E-01 3.6329 2.0000 + 342 4 5 0.22429872E+00 0.27473294E-11 0.22429806E+00 3.3558 2.0000 + 343 1 5 0.93050967E-03 0.10322624E-01 0.10322648E-01 11.9434 2.0000 + 343 2 5 0.23472359E-13 0.15517067E-03 0.15516517E-03 9.3953 2.0000 + 343 3 5 0.17367366E-13 0.20383437E-01 0.20383216E-01 4.6902 2.0000 + 343 4 5 0.32150223E+00 0.57696320E-01 0.57696086E-01 3.9628 2.0000 + 344 1 5 0.88497238E-02 0.88497434E-02 0.88497591E-02 11.3066 2.0000 + 344 2 5 0.43433215E-15 0.14396885E-14 0.28484869E-14 8.6837 2.0000 + 344 3 5 0.22931752E+00 0.10443674E+00 0.74401671E-01 2.8725 2.0000 + 344 4 5 0.42786623E-01 0.16766689E+00 0.19770162E+00 2.8725 2.0000 diff --git a/DOS_Opt/3D_Si_bulk/Ref/dos_bnd.gnu b/DOS_Opt/3D_Si_bulk/Ref/dos_bnd.gnu new file mode 100644 index 0000000..193c2e9 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/dos_bnd.gnu @@ -0,0 +1,7 @@ +set title 'Bulk Silicon' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel 'DOS' font ',14' +set key font ',14' +set xtics font ',12' +set ytics font ',12' +plot 'bnd5/Si_bulk.dos.dat' u 1:2 t 'bnd5' w l dashtype 2 , 'bnd10/Si_bulk.dos.dat' u 1:2 w l lw 2 lc rgb 'red' t 'bnd10' , 'bnd15/Si_bulk.dos.dat' u 1:2 w l lw 2 lc rgb 'black' t 'bnd15' diff --git a/DOS_Opt/3D_Si_bulk/Ref/dos_kpt.gnu b/DOS_Opt/3D_Si_bulk/Ref/dos_kpt.gnu new file mode 100644 index 0000000..742f4db --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/dos_kpt.gnu @@ -0,0 +1,7 @@ +set title 'Bulk Silicon' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel 'DOS' font ',14' +set key font ',14' +set xtics font ',12' +set ytics font ',12' +plot 'kpt5/Si_bulk.dos.dat' u 1:2 t 'kpt5' w l dashtype 2 , 'kpt10/Si_bulk.dos.dat' u 1:2 w l lw 2 lc rgb 'red' t 'kpt10' , 'kpt20/Si_bulk.dos.dat' u 1:2 w l lw 2 lc rgb 'black' t 'kpt20' diff --git a/DOS_Opt/3D_Si_bulk/Ref/eps_bnd.gnu b/DOS_Opt/3D_Si_bulk/Ref/eps_bnd.gnu new file mode 100644 index 0000000..d3bbaf9 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/eps_bnd.gnu @@ -0,0 +1,7 @@ +set title 'Bulk Silicon' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel '{/Symbol e}_2' font ',14' +set key font ',14' +set xtics font ',12' +set ytics font ',12' +plot 'bnd5/epsTOT.dat' u 1:2 t 'bnd5' w l dashtype 2 , 'bnd10/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'red' t 'bnd10' , 'bnd15/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'black' t 'bnd15' \ No newline at end of file diff --git a/DOS_Opt/3D_Si_bulk/Ref/eps_kpt.gnu b/DOS_Opt/3D_Si_bulk/Ref/eps_kpt.gnu new file mode 100644 index 0000000..0f3aaf4 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/eps_kpt.gnu @@ -0,0 +1,7 @@ +set title 'Bulk Silicon' font ',18' +set xlabel 'E [eV]' font ',14' +set ylabel '{/Symbol e}_2' font ',14' +set key font ',14' +set xtics font ',12' +set ytics font ',12' +plot 'kpt5/epsTOT.dat' u 1:2 t 'kpt5' w l dashtype 2 , 'kpt10/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'red' t 'kpt10' , 'kpt20/epsTOT.dat' u 1:2 w l lw 2 lc rgb 'black' t 'kpt20' diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt10/Si_bulk.dos.dat b/DOS_Opt/3D_Si_bulk/Ref/kpt10/Si_bulk.dos.dat new file mode 100644 index 0000000..35eda89 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt10/Si_bulk.dos.dat @@ -0,0 +1,3502 @@ +# E (eV) dos(E) Int dos(E) EFermi = 0.000 eV + -5.000 0.2851E+00 0.2851E-02 + -4.990 0.2875E+00 0.5726E-02 + -4.980 0.2892E+00 0.8618E-02 + -4.970 0.2902E+00 0.1152E-01 + -4.960 0.2905E+00 0.1443E-01 + -4.950 0.2903E+00 0.1733E-01 + -4.940 0.2897E+00 0.2022E-01 + -4.930 0.2887E+00 0.2311E-01 + -4.920 0.2875E+00 0.2599E-01 + -4.910 0.2863E+00 0.2885E-01 + -4.900 0.2853E+00 0.3170E-01 + -4.890 0.2845E+00 0.3455E-01 + -4.880 0.2841E+00 0.3739E-01 + -4.870 0.2842E+00 0.4023E-01 + -4.860 0.2849E+00 0.4308E-01 + -4.850 0.2862E+00 0.4594E-01 + -4.840 0.2882E+00 0.4882E-01 + -4.830 0.2907E+00 0.5173E-01 + -4.820 0.2939E+00 0.5467E-01 + -4.810 0.2975E+00 0.5765E-01 + -4.800 0.3016E+00 0.6066E-01 + -4.790 0.3059E+00 0.6372E-01 + -4.780 0.3105E+00 0.6683E-01 + -4.770 0.3152E+00 0.6998E-01 + -4.760 0.3199E+00 0.7318E-01 + -4.750 0.3244E+00 0.7642E-01 + -4.740 0.3289E+00 0.7971E-01 + -4.730 0.3331E+00 0.8304E-01 + -4.720 0.3371E+00 0.8641E-01 + -4.710 0.3408E+00 0.8982E-01 + -4.700 0.3442E+00 0.9326E-01 + -4.690 0.3475E+00 0.9674E-01 + -4.680 0.3505E+00 0.1002E+00 + -4.670 0.3534E+00 0.1038E+00 + -4.660 0.3562E+00 0.1073E+00 + -4.650 0.3590E+00 0.1109E+00 + -4.640 0.3617E+00 0.1145E+00 + -4.630 0.3644E+00 0.1182E+00 + -4.620 0.3672E+00 0.1219E+00 + -4.610 0.3699E+00 0.1256E+00 + -4.600 0.3726E+00 0.1293E+00 + -4.590 0.3753E+00 0.1330E+00 + -4.580 0.3779E+00 0.1368E+00 + -4.570 0.3804E+00 0.1406E+00 + -4.560 0.3826E+00 0.1444E+00 + -4.550 0.3846E+00 0.1483E+00 + -4.540 0.3862E+00 0.1522E+00 + -4.530 0.3874E+00 0.1560E+00 + -4.520 0.3881E+00 0.1599E+00 + -4.510 0.3884E+00 0.1638E+00 + -4.500 0.3881E+00 0.1677E+00 + -4.490 0.3873E+00 0.1716E+00 + -4.480 0.3860E+00 0.1754E+00 + -4.470 0.3843E+00 0.1793E+00 + -4.460 0.3821E+00 0.1831E+00 + -4.450 0.3797E+00 0.1869E+00 + -4.440 0.3770E+00 0.1906E+00 + -4.430 0.3743E+00 0.1944E+00 + -4.420 0.3716E+00 0.1981E+00 + -4.410 0.3692E+00 0.2018E+00 + -4.400 0.3671E+00 0.2055E+00 + -4.390 0.3656E+00 0.2091E+00 + -4.380 0.3649E+00 0.2128E+00 + -4.370 0.3650E+00 0.2164E+00 + -4.360 0.3661E+00 0.2201E+00 + -4.350 0.3683E+00 0.2238E+00 + -4.340 0.3717E+00 0.2275E+00 + -4.330 0.3763E+00 0.2312E+00 + -4.320 0.3821E+00 0.2351E+00 + -4.310 0.3891E+00 0.2390E+00 + -4.300 0.3971E+00 0.2429E+00 + -4.290 0.4060E+00 0.2470E+00 + -4.280 0.4157E+00 0.2511E+00 + -4.270 0.4258E+00 0.2554E+00 + -4.260 0.4363E+00 0.2598E+00 + -4.250 0.4467E+00 0.2642E+00 + -4.240 0.4568E+00 0.2688E+00 + -4.230 0.4665E+00 0.2735E+00 + -4.220 0.4753E+00 0.2782E+00 + -4.210 0.4832E+00 0.2830E+00 + -4.200 0.4900E+00 0.2879E+00 + -4.190 0.4955E+00 0.2929E+00 + -4.180 0.4997E+00 0.2979E+00 + -4.170 0.5026E+00 0.3029E+00 + -4.160 0.5042E+00 0.3080E+00 + -4.150 0.5046E+00 0.3130E+00 + -4.140 0.5039E+00 0.3181E+00 + -4.130 0.5022E+00 0.3231E+00 + -4.120 0.4998E+00 0.3281E+00 + -4.110 0.4967E+00 0.3330E+00 + -4.100 0.4933E+00 0.3380E+00 + -4.090 0.4895E+00 0.3429E+00 + -4.080 0.4855E+00 0.3477E+00 + -4.070 0.4815E+00 0.3525E+00 + -4.060 0.4775E+00 0.3573E+00 + -4.050 0.4736E+00 0.3620E+00 + -4.040 0.4698E+00 0.3667E+00 + -4.030 0.4661E+00 0.3714E+00 + -4.020 0.4626E+00 0.3760E+00 + -4.010 0.4593E+00 0.3806E+00 + -4.000 0.4562E+00 0.3852E+00 + -3.990 0.4534E+00 0.3897E+00 + -3.980 0.4509E+00 0.3942E+00 + -3.970 0.4489E+00 0.3987E+00 + -3.960 0.4475E+00 0.4032E+00 + -3.950 0.4467E+00 0.4077E+00 + -3.940 0.4468E+00 0.4121E+00 + -3.930 0.4479E+00 0.4166E+00 + -3.920 0.4500E+00 0.4211E+00 + -3.910 0.4533E+00 0.4256E+00 + -3.900 0.4579E+00 0.4302E+00 + -3.890 0.4636E+00 0.4349E+00 + -3.880 0.4706E+00 0.4396E+00 + -3.870 0.4787E+00 0.4444E+00 + -3.860 0.4877E+00 0.4492E+00 + -3.850 0.4975E+00 0.4542E+00 + -3.840 0.5078E+00 0.4593E+00 + -3.830 0.5184E+00 0.4645E+00 + -3.820 0.5289E+00 0.4698E+00 + -3.810 0.5392E+00 0.4751E+00 + -3.800 0.5489E+00 0.4806E+00 + -3.790 0.5578E+00 0.4862E+00 + -3.780 0.5658E+00 0.4919E+00 + -3.770 0.5726E+00 0.4976E+00 + -3.760 0.5782E+00 0.5034E+00 + -3.750 0.5825E+00 0.5092E+00 + -3.740 0.5856E+00 0.5151E+00 + -3.730 0.5876E+00 0.5209E+00 + -3.720 0.5886E+00 0.5268E+00 + -3.710 0.5889E+00 0.5327E+00 + -3.700 0.5885E+00 0.5386E+00 + -3.690 0.5877E+00 0.5445E+00 + -3.680 0.5869E+00 0.5503E+00 + -3.670 0.5862E+00 0.5562E+00 + -3.660 0.5860E+00 0.5621E+00 + -3.650 0.5863E+00 0.5679E+00 + -3.640 0.5874E+00 0.5738E+00 + -3.630 0.5894E+00 0.5797E+00 + -3.620 0.5924E+00 0.5856E+00 + -3.610 0.5964E+00 0.5916E+00 + -3.600 0.6013E+00 0.5976E+00 + -3.590 0.6072E+00 0.6037E+00 + -3.580 0.6137E+00 0.6098E+00 + -3.570 0.6209E+00 0.6160E+00 + -3.560 0.6284E+00 0.6223E+00 + -3.550 0.6360E+00 0.6287E+00 + -3.540 0.6435E+00 0.6351E+00 + -3.530 0.6506E+00 0.6416E+00 + -3.520 0.6572E+00 0.6482E+00 + -3.510 0.6631E+00 0.6548E+00 + -3.500 0.6680E+00 0.6615E+00 + -3.490 0.6720E+00 0.6682E+00 + -3.480 0.6750E+00 0.6750E+00 + -3.470 0.6769E+00 0.6817E+00 + -3.460 0.6778E+00 0.6885E+00 + -3.450 0.6778E+00 0.6953E+00 + -3.440 0.6772E+00 0.7020E+00 + -3.430 0.6759E+00 0.7088E+00 + -3.420 0.6742E+00 0.7155E+00 + -3.410 0.6723E+00 0.7223E+00 + -3.400 0.6704E+00 0.7290E+00 + -3.390 0.6686E+00 0.7357E+00 + -3.380 0.6670E+00 0.7423E+00 + -3.370 0.6658E+00 0.7490E+00 + -3.360 0.6650E+00 0.7556E+00 + -3.350 0.6648E+00 0.7623E+00 + -3.340 0.6652E+00 0.7689E+00 + -3.330 0.6663E+00 0.7756E+00 + -3.320 0.6681E+00 0.7823E+00 + -3.310 0.6707E+00 0.7890E+00 + -3.300 0.6741E+00 0.7957E+00 + -3.290 0.6784E+00 0.8025E+00 + -3.280 0.6838E+00 0.8094E+00 + -3.270 0.6902E+00 0.8163E+00 + -3.260 0.6979E+00 0.8232E+00 + -3.250 0.7068E+00 0.8303E+00 + -3.240 0.7171E+00 0.8375E+00 + -3.230 0.7288E+00 0.8448E+00 + -3.220 0.7419E+00 0.8522E+00 + -3.210 0.7564E+00 0.8597E+00 + -3.200 0.7722E+00 0.8675E+00 + -3.190 0.7891E+00 0.8754E+00 + -3.180 0.8069E+00 0.8834E+00 + -3.170 0.8252E+00 0.8917E+00 + -3.160 0.8438E+00 0.9001E+00 + -3.150 0.8623E+00 0.9087E+00 + -3.140 0.8801E+00 0.9175E+00 + -3.130 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pseudo_dir = '../../pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 30 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +10 10 10 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt10/Si_bulk_pw2gw.in b/DOS_Opt/3D_Si_bulk/Ref/kpt10/Si_bulk_pw2gw.in new file mode 100644 index 0000000..bb9f569 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt10/Si_bulk_pw2gw.in @@ -0,0 +1,10 @@ +&inputpp + prefix='Si_bulk', + outdir='./tmp' + what='gw', + qplda=.false., + vxcdiag=.false., + vkb=.false., + Emax=10.0 + DeltaE=0.02 +/ diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt10/epsTOT.dat b/DOS_Opt/3D_Si_bulk/Ref/kpt10/epsTOT.dat new file mode 100644 index 0000000..c3a3065 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt10/epsTOT.dat @@ -0,0 +1,500 @@ + 0.010000 0.000000 + 0.030000 0.000000 + 0.050000 0.000000 + 0.070000 0.000000 + 0.090000 0.000000 + 0.110000 0.000000 + 0.130000 0.000000 + 0.150000 0.000000 + 0.170000 0.000000 + 0.190000 0.000000 + 0.210000 0.000000 + 0.230000 0.000000 + 0.250000 0.000000 + 0.270000 0.000000 + 0.290000 0.000000 + 0.310000 0.000000 + 0.330000 0.000000 + 0.350000 0.000000 + 0.370000 0.000000 + 0.390000 0.000000 + 0.410000 0.000000 + 0.430000 0.000000 + 0.450000 0.000000 + 0.470000 0.000000 + 0.490000 0.000000 + 0.510000 0.000000 + 0.530000 0.000000 + 0.550000 0.000000 + 0.570000 0.000000 + 0.590000 0.000000 + 0.610000 0.000000 + 0.630000 0.000000 + 0.650000 0.000000 + 0.670000 0.000000 + 0.690000 0.000000 + 0.710000 0.000000 + 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20.4231 2.0000 + 110 4 16 0.17106752E-02 0.17106753E-02 0.13470187E-17 21.7012 2.0000 + 110 4 17 0.13594406E-04 0.13594415E-04 0.17720459E-18 22.3616 2.0000 + 110 4 18 0.10597343E-04 0.10597356E-04 0.22684751E-02 22.9693 2.0000 + 110 4 19 0.27677520E-02 0.27677520E-02 0.59230103E-03 23.5239 2.0000 + 110 4 20 0.21495108E-04 0.21495110E-04 0.78504140E-18 24.0144 2.0000 + 110 4 21 0.99508883E-03 0.99508881E-03 0.27379913E-05 26.8572 2.0000 + 110 4 22 0.11970020E-03 0.11970018E-03 0.15151380E-17 27.4834 2.0000 + 110 4 23 0.94944190E-04 0.94944188E-04 0.30978330E-18 27.9440 2.0000 + 110 4 24 0.78677362E-04 0.78677313E-04 0.53529246E-02 29.6795 2.0000 + 110 4 25 0.56678053E-04 0.56678067E-04 0.14716502E-17 29.7129 2.0000 + 110 4 26 0.12846079E-03 0.12846076E-03 0.31921132E-19 30.8805 2.0000 + 110 4 27 0.24276911E-03 0.24276930E-03 0.61070895E-03 32.3114 2.0000 + 110 4 28 0.90242853E-03 0.90242846E-03 0.44817749E-18 32.3240 2.0000 + 110 4 29 0.12862765E-02 0.12862733E-02 0.34635000E-02 34.2796 2.0000 + 110 4 30 0.24650438E-02 0.24650646E-02 0.10201242E-12 35.3091 2.0000 diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt20/Si_bulk.dos.dat b/DOS_Opt/3D_Si_bulk/Ref/kpt20/Si_bulk.dos.dat new file mode 100644 index 0000000..862a350 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt20/Si_bulk.dos.dat @@ -0,0 +1,3502 @@ +# E (eV) dos(E) Int dos(E) EFermi = 0.000 eV + -5.000 0.2693E+00 0.2693E-02 + -4.990 0.2717E+00 0.5410E-02 + -4.980 0.2741E+00 0.8151E-02 + -4.970 0.2765E+00 0.1092E-01 + -4.960 0.2789E+00 0.1370E-01 + -4.950 0.2812E+00 0.1652E-01 + -4.940 0.2835E+00 0.1935E-01 + -4.930 0.2858E+00 0.2221E-01 + -4.920 0.2881E+00 0.2509E-01 + -4.910 0.2904E+00 0.2800E-01 + -4.900 0.2927E+00 0.3092E-01 + -4.890 0.2949E+00 0.3387E-01 + -4.880 0.2972E+00 0.3684E-01 + -4.870 0.2995E+00 0.3984E-01 + -4.860 0.3018E+00 0.4286E-01 + -4.850 0.3041E+00 0.4590E-01 + -4.840 0.3064E+00 0.4896E-01 + -4.830 0.3087E+00 0.5205E-01 + -4.820 0.3109E+00 0.5516E-01 + -4.810 0.3132E+00 0.5829E-01 + -4.800 0.3155E+00 0.6144E-01 + -4.790 0.3177E+00 0.6462E-01 + -4.780 0.3199E+00 0.6782E-01 + -4.770 0.3221E+00 0.7104E-01 + -4.760 0.3242E+00 0.7428E-01 + -4.750 0.3263E+00 0.7755E-01 + -4.740 0.3284E+00 0.8083E-01 + -4.730 0.3305E+00 0.8413E-01 + -4.720 0.3325E+00 0.8746E-01 + -4.710 0.3346E+00 0.9081E-01 + -4.700 0.3366E+00 0.9417E-01 + -4.690 0.3387E+00 0.9756E-01 + -4.680 0.3408E+00 0.1010E+00 + -4.670 0.3430E+00 0.1044E+00 + -4.660 0.3451E+00 0.1078E+00 + -4.650 0.3473E+00 0.1113E+00 + -4.640 0.3496E+00 0.1148E+00 + -4.630 0.3518E+00 0.1183E+00 + -4.620 0.3541E+00 0.1219E+00 + -4.610 0.3564E+00 0.1254E+00 + -4.600 0.3586E+00 0.1290E+00 + -4.590 0.3608E+00 0.1326E+00 + -4.580 0.3630E+00 0.1363E+00 + -4.570 0.3651E+00 0.1399E+00 + -4.560 0.3671E+00 0.1436E+00 + -4.550 0.3691E+00 0.1473E+00 + -4.540 0.3711E+00 0.1510E+00 + -4.530 0.3730E+00 0.1547E+00 + -4.520 0.3748E+00 0.1585E+00 + -4.510 0.3767E+00 0.1622E+00 + -4.500 0.3785E+00 0.1660E+00 + -4.490 0.3804E+00 0.1698E+00 + -4.480 0.3823E+00 0.1736E+00 + -4.470 0.3843E+00 0.1775E+00 + -4.460 0.3863E+00 0.1814E+00 + -4.450 0.3885E+00 0.1852E+00 + -4.440 0.3907E+00 0.1891E+00 + -4.430 0.3930E+00 0.1931E+00 + -4.420 0.3953E+00 0.1970E+00 + -4.410 0.3977E+00 0.2010E+00 + -4.400 0.4000E+00 0.2050E+00 + -4.390 0.4024E+00 0.2090E+00 + -4.380 0.4048E+00 0.2131E+00 + -4.370 0.4071E+00 0.2171E+00 + -4.360 0.4093E+00 0.2212E+00 + -4.350 0.4115E+00 0.2254E+00 + -4.340 0.4135E+00 0.2295E+00 + -4.330 0.4155E+00 0.2336E+00 + -4.320 0.4173E+00 0.2378E+00 + -4.310 0.4191E+00 0.2420E+00 + -4.300 0.4209E+00 0.2462E+00 + -4.290 0.4226E+00 0.2504E+00 + -4.280 0.4243E+00 0.2547E+00 + -4.270 0.4260E+00 0.2589E+00 + -4.260 0.4278E+00 0.2632E+00 + -4.250 0.4296E+00 0.2675E+00 + -4.240 0.4316E+00 0.2718E+00 + -4.230 0.4336E+00 0.2762E+00 + -4.220 0.4358E+00 0.2805E+00 + -4.210 0.4380E+00 0.2849E+00 + -4.200 0.4404E+00 0.2893E+00 + -4.190 0.4429E+00 0.2937E+00 + -4.180 0.4454E+00 0.2982E+00 + -4.170 0.4480E+00 0.3027E+00 + -4.160 0.4506E+00 0.3072E+00 + -4.150 0.4532E+00 0.3117E+00 + -4.140 0.4558E+00 0.3163E+00 + -4.130 0.4583E+00 0.3209E+00 + -4.120 0.4608E+00 0.3255E+00 + -4.110 0.4631E+00 0.3301E+00 + -4.100 0.4654E+00 0.3347E+00 + -4.090 0.4675E+00 0.3394E+00 + -4.080 0.4695E+00 0.3441E+00 + -4.070 0.4714E+00 0.3488E+00 + -4.060 0.4732E+00 0.3536E+00 + -4.050 0.4749E+00 0.3583E+00 + -4.040 0.4766E+00 0.3631E+00 + -4.030 0.4783E+00 0.3679E+00 + -4.020 0.4799E+00 0.3727E+00 + -4.010 0.4816E+00 0.3775E+00 + -4.000 0.4834E+00 0.3823E+00 + -3.990 0.4853E+00 0.3872E+00 + -3.980 0.4874E+00 0.3920E+00 + -3.970 0.4896E+00 0.3969E+00 + -3.960 0.4920E+00 0.4019E+00 + -3.950 0.4947E+00 0.4068E+00 + -3.940 0.4974E+00 0.4118E+00 + -3.930 0.5004E+00 0.4168E+00 + -3.920 0.5034E+00 0.4218E+00 + -3.910 0.5066E+00 0.4269E+00 + -3.900 0.5098E+00 0.4320E+00 + -3.890 0.5130E+00 0.4371E+00 + -3.880 0.5161E+00 0.4423E+00 + -3.870 0.5192E+00 0.4475E+00 + -3.860 0.5221E+00 0.4527E+00 + -3.850 0.5249E+00 0.4579E+00 + -3.840 0.5275E+00 0.4632E+00 + -3.830 0.5300E+00 0.4685E+00 + -3.820 0.5322E+00 0.4738E+00 + -3.810 0.5343E+00 0.4792E+00 + -3.800 0.5363E+00 0.4845E+00 + -3.790 0.5382E+00 0.4899E+00 + -3.780 0.5400E+00 0.4953E+00 + -3.770 0.5419E+00 0.5007E+00 + -3.760 0.5437E+00 0.5062E+00 + -3.750 0.5457E+00 0.5116E+00 + -3.740 0.5478E+00 0.5171E+00 + -3.730 0.5501E+00 0.5226E+00 + -3.720 0.5525E+00 0.5281E+00 + -3.710 0.5551E+00 0.5337E+00 + -3.700 0.5580E+00 0.5393E+00 + -3.690 0.5611E+00 0.5449E+00 + -3.680 0.5644E+00 0.5505E+00 + -3.670 0.5679E+00 0.5562E+00 + -3.660 0.5716E+00 0.5619E+00 + -3.650 0.5754E+00 0.5677E+00 + -3.640 0.5794E+00 0.5735E+00 + -3.630 0.5834E+00 0.5793E+00 + -3.620 0.5876E+00 0.5852E+00 + -3.610 0.5917E+00 0.5911E+00 + -3.600 0.5959E+00 0.5971E+00 + -3.590 0.6000E+00 0.6031E+00 + -3.580 0.6041E+00 0.6091E+00 + -3.570 0.6081E+00 0.6152E+00 + -3.560 0.6121E+00 0.6213E+00 + -3.550 0.6159E+00 0.6275E+00 + -3.540 0.6195E+00 0.6336E+00 + -3.530 0.6231E+00 0.6399E+00 + -3.520 0.6266E+00 0.6461E+00 + -3.510 0.6300E+00 0.6524E+00 + -3.500 0.6333E+00 0.6588E+00 + -3.490 0.6367E+00 0.6651E+00 + -3.480 0.6401E+00 0.6715E+00 + -3.470 0.6436E+00 0.6780E+00 + -3.460 0.6473E+00 0.6845E+00 + -3.450 0.6512E+00 0.6910E+00 + -3.440 0.6555E+00 0.6975E+00 + -3.430 0.6601E+00 0.7041E+00 + -3.420 0.6652E+00 0.7108E+00 + -3.410 0.6707E+00 0.7175E+00 + -3.400 0.6768E+00 0.7243E+00 + -3.390 0.6834E+00 0.7311E+00 + -3.380 0.6905E+00 0.7380E+00 + -3.370 0.6980E+00 0.7450E+00 + -3.360 0.7060E+00 0.7520E+00 + -3.350 0.7144E+00 0.7592E+00 + -3.340 0.7231E+00 0.7664E+00 + -3.330 0.7319E+00 0.7737E+00 + -3.320 0.7409E+00 0.7811E+00 + -3.310 0.7498E+00 0.7886E+00 + -3.300 0.7586E+00 0.7962E+00 + -3.290 0.7671E+00 0.8039E+00 + -3.280 0.7754E+00 0.8116E+00 + -3.270 0.7832E+00 0.8195E+00 + -3.260 0.7905E+00 0.8274E+00 + -3.250 0.7973E+00 0.8354E+00 + -3.240 0.8034E+00 0.8434E+00 + -3.230 0.8090E+00 0.8515E+00 + -3.220 0.8139E+00 0.8596E+00 + -3.210 0.8181E+00 0.8678E+00 + -3.200 0.8217E+00 0.8760E+00 + -3.190 0.8247E+00 0.8843E+00 + -3.180 0.8270E+00 0.8925E+00 + -3.170 0.8288E+00 0.9008E+00 + -3.160 0.8301E+00 0.9091E+00 + -3.150 0.8308E+00 0.9174E+00 + -3.140 0.8311E+00 0.9257E+00 + -3.130 0.8310E+00 0.9340E+00 + -3.120 0.8306E+00 0.9424E+00 + -3.110 0.8299E+00 0.9507E+00 + -3.100 0.8290E+00 0.9589E+00 + -3.090 0.8279E+00 0.9672E+00 + -3.080 0.8268E+00 0.9755E+00 + -3.070 0.8255E+00 0.9837E+00 + -3.060 0.8242E+00 0.9920E+00 + -3.050 0.8230E+00 0.1000E+01 + -3.040 0.8217E+00 0.1008E+01 + -3.030 0.8204E+00 0.1017E+01 + -3.020 0.8192E+00 0.1025E+01 + -3.010 0.8179E+00 0.1033E+01 + -3.000 0.8165E+00 0.1041E+01 + -2.990 0.8151E+00 0.1049E+01 + -2.980 0.8134E+00 0.1057E+01 + -2.970 0.8116E+00 0.1066E+01 + -2.960 0.8094E+00 0.1074E+01 + -2.950 0.8070E+00 0.1082E+01 + -2.940 0.8042E+00 0.1090E+01 + -2.930 0.8010E+00 0.1098E+01 + -2.920 0.7975E+00 0.1106E+01 + -2.910 0.7935E+00 0.1114E+01 + -2.900 0.7893E+00 0.1122E+01 + -2.890 0.7847E+00 0.1129E+01 + -2.880 0.7798E+00 0.1137E+01 + -2.870 0.7747E+00 0.1145E+01 + -2.860 0.7696E+00 0.1153E+01 + -2.850 0.7643E+00 0.1160E+01 + -2.840 0.7591E+00 0.1168E+01 + -2.830 0.7540E+00 0.1175E+01 + -2.820 0.7491E+00 0.1183E+01 + -2.810 0.7445E+00 0.1190E+01 + -2.800 0.7401E+00 0.1198E+01 + -2.790 0.7361E+00 0.1205E+01 + -2.780 0.7325E+00 0.1212E+01 + -2.770 0.7293E+00 0.1220E+01 + -2.760 0.7264E+00 0.1227E+01 + -2.750 0.7239E+00 0.1234E+01 + -2.740 0.7218E+00 0.1241E+01 + -2.730 0.7199E+00 0.1249E+01 + -2.720 0.7182E+00 0.1256E+01 + -2.710 0.7167E+00 0.1263E+01 + -2.700 0.7152E+00 0.1270E+01 + -2.690 0.7138E+00 0.1277E+01 + -2.680 0.7123E+00 0.1284E+01 + -2.670 0.7107E+00 0.1292E+01 + -2.660 0.7089E+00 0.1299E+01 + -2.650 0.7068E+00 0.1306E+01 + -2.640 0.7045E+00 0.1313E+01 + -2.630 0.7019E+00 0.1320E+01 + -2.620 0.6990E+00 0.1327E+01 + -2.610 0.6958E+00 0.1334E+01 + -2.600 0.6923E+00 0.1341E+01 + -2.590 0.6886E+00 0.1348E+01 + -2.580 0.6846E+00 0.1354E+01 + -2.570 0.6805E+00 0.1361E+01 + -2.560 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mode 100644 index 0000000..1b7b84e --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt20/Si_bulk_nscf_kpt20.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 30 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +20 20 20 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt20/Si_bulk_pw2gw.in b/DOS_Opt/3D_Si_bulk/Ref/kpt20/Si_bulk_pw2gw.in new file mode 100644 index 0000000..bb9f569 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt20/Si_bulk_pw2gw.in @@ -0,0 +1,10 @@ +&inputpp + prefix='Si_bulk', + outdir='./tmp' + what='gw', + qplda=.false., + vxcdiag=.false., + vkb=.false., + Emax=10.0 + DeltaE=0.02 +/ diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt20/epsTOT.dat b/DOS_Opt/3D_Si_bulk/Ref/kpt20/epsTOT.dat new file mode 100644 index 0000000..7506f57 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt20/epsTOT.dat @@ -0,0 +1,500 @@ + 0.010000 0.000000 + 0.030000 0.000000 + 0.050000 0.000000 + 0.070000 0.000000 + 0.090000 0.000000 + 0.110000 0.000000 + 0.130000 0.000000 + 0.150000 0.000000 + 0.170000 0.000000 + 0.190000 0.000000 + 0.210000 0.000000 + 0.230000 0.000000 + 0.250000 0.000000 + 0.270000 0.000000 + 0.290000 0.000000 + 0.310000 0.000000 + 0.330000 0.000000 + 0.350000 0.000000 + 0.370000 0.000000 + 0.390000 0.000000 + 0.410000 0.000000 + 0.430000 0.000000 + 0.450000 0.000000 + 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0.96078307E-03 0.96078305E-03 0.58125530E-02 37.7979 2.0000 + 770 1 25 0.43129179E-02 0.43129178E-02 0.12658212E-17 37.8375 2.0000 + 770 1 26 0.69388037E-03 0.69388024E-03 0.50251987E-04 38.5273 2.0000 + 770 1 27 0.26530949E-04 0.26530851E-04 0.32985345E-17 41.1671 2.0000 + 770 1 28 0.13245987E-03 0.13246004E-03 0.10833267E-02 41.6502 2.0000 + 770 1 29 0.10657837E-02 0.10657840E-02 0.26367001E-16 41.8574 2.0000 + 770 1 30 0.58565009E-03 0.58554570E-03 0.61103438E-10 43.4367 2.0000 + 770 2 5 0.14648972E-03 0.14648972E-03 0.10664680E-03 8.8869 2.0000 + 770 2 6 0.58351001E-05 0.58350975E-05 0.18091936E-03 10.3094 2.0000 + 770 2 7 0.33755415E-06 0.33755460E-06 0.99268201E-19 10.4486 2.0000 + 770 2 8 0.21333043E-02 0.21333043E-02 0.16722251E-02 14.9098 2.0000 + 770 2 9 0.54381089E-02 0.54381088E-02 0.23736851E-01 17.0607 2.0000 + 770 2 10 0.18191267E-01 0.18191266E-01 0.29203444E-17 17.2140 2.0000 + 770 2 11 0.26687770E-03 0.26687771E-03 0.65438105E-03 18.3396 2.0000 + 770 2 12 0.47808294E-02 0.47808293E-02 0.82719472E-18 18.9076 2.0000 + 770 2 13 0.19528231E-02 0.19528230E-02 0.73357716E-02 19.1209 2.0000 + 770 2 14 0.48284629E-02 0.48284628E-02 0.42449751E-02 20.5308 2.0000 + 770 2 15 0.23173754E-03 0.23173747E-03 0.90924758E-04 26.5293 2.0000 + 770 2 16 0.95278893E-03 0.95278895E-03 0.74480059E-03 27.2700 2.0000 + 770 2 17 0.24420277E-04 0.24420286E-04 0.13369787E-02 28.4169 2.0000 + 770 2 18 0.46424098E-03 0.46424102E-03 0.20789378E-18 28.8521 2.0000 + 770 2 19 0.10517007E-02 0.10517007E-02 0.49982627E-19 29.1757 2.0000 + 770 2 20 0.45037428E-03 0.45037428E-03 0.11596286E-02 29.5477 2.0000 + 770 2 21 0.14255295E-03 0.14255295E-03 0.18439495E-03 33.1595 2.0000 + 770 2 22 0.77636580E-04 0.77636575E-04 0.37365261E-19 33.2484 2.0000 + 770 2 23 0.12771682E-03 0.12771684E-03 0.26829459E-04 33.5533 2.0000 + 770 2 24 0.14244959E-03 0.14244966E-03 0.29884498E-03 35.1779 2.0000 + 770 2 25 0.75949119E-06 0.75948965E-06 0.25455046E-17 35.2175 2.0000 + 770 2 26 0.49906148E-05 0.49906128E-05 0.10719559E-03 35.9073 2.0000 + 770 2 27 0.18512203E-05 0.18512372E-05 0.23091587E-16 38.5471 2.0000 + 770 2 28 0.31168933E-03 0.31168967E-03 0.31518489E-03 39.0303 2.0000 + 770 2 29 0.48425921E-03 0.48425920E-03 0.22325480E-16 39.2375 2.0000 + 770 2 30 0.26321632E-03 0.26320919E-03 0.35737744E-10 40.8167 2.0000 + 770 3 5 0.43464526E-01 0.43464526E-01 0.15156874E+00 3.3604 2.0000 + 770 3 6 0.18574032E-01 0.18574032E-01 0.23485739E+00 4.7828 2.0000 + 770 3 7 0.10701506E+00 0.10701506E+00 0.18376302E-18 4.9221 2.0000 + 770 3 8 0.12233153E-02 0.12233153E-02 0.12672458E-02 9.3832 2.0000 + 770 3 9 0.36432554E-02 0.36432555E-02 0.29997281E-03 11.5342 2.0000 + 770 3 10 0.46547069E-03 0.46547070E-03 0.25069008E-18 11.6874 2.0000 + 770 3 11 0.11384506E-01 0.11384506E-01 0.39630241E-01 12.8130 2.0000 + 770 3 12 0.13100442E-02 0.13100442E-02 0.89130959E-18 13.3810 2.0000 + 770 3 13 0.24726530E-02 0.24726530E-02 0.14477058E-03 13.5943 2.0000 + 770 3 14 0.74509609E-03 0.74509606E-03 0.42409194E-02 15.0043 2.0000 + 770 3 15 0.15214205E-02 0.15214207E-02 0.24146342E-02 21.0028 2.0000 + 770 3 16 0.23478308E-03 0.23478305E-03 0.19569779E-02 21.7435 2.0000 + 770 3 17 0.24623753E-02 0.24623754E-02 0.71521158E-03 22.8903 2.0000 + 770 3 18 0.25237406E-06 0.25237236E-06 0.12313997E-17 23.3256 2.0000 + 770 3 19 0.28965922E-04 0.28965927E-04 0.16885346E-18 23.6492 2.0000 + 770 3 20 0.54666772E-03 0.54666769E-03 0.17824126E-02 24.0212 2.0000 + 770 3 21 0.22538665E-06 0.22538690E-06 0.28402642E-04 27.6329 2.0000 + 770 3 22 0.18662450E-02 0.18662449E-02 0.96714808E-19 27.7218 2.0000 + 770 3 23 0.50711916E-03 0.50711915E-03 0.14315360E-04 28.0268 2.0000 + 770 3 24 0.98294327E-03 0.98294331E-03 0.53244095E-05 29.6514 2.0000 + 770 3 25 0.11697241E-04 0.11697246E-04 0.29621924E-17 29.6910 2.0000 + 770 3 26 0.60820505E-04 0.60820529E-04 0.79027388E-03 30.3808 2.0000 + 770 3 27 0.38986917E-02 0.38986919E-02 0.72655683E-17 33.0206 2.0000 + 770 3 28 0.57175620E-04 0.57175549E-04 0.15681393E-02 33.5037 2.0000 + 770 3 29 0.10365381E-03 0.10365390E-03 0.18472446E-18 33.7110 2.0000 + 770 3 30 0.63063170E-03 0.63061718E-03 0.99645677E-11 35.2902 2.0000 + 770 4 5 0.21275078E+00 0.21275078E+00 0.37253326E-18 3.1440 2.0000 + 770 4 6 0.10919705E+00 0.10919705E+00 0.15120450E-17 4.5664 2.0000 + 770 4 7 0.72360743E-01 0.72360743E-01 0.11042614E+00 4.7057 2.0000 + 770 4 8 0.65076330E-06 0.65076300E-06 0.13910412E-19 9.1668 2.0000 + 770 4 9 0.15472383E-02 0.15472382E-02 0.51703918E-18 11.3178 2.0000 + 770 4 10 0.11989573E-01 0.11989573E-01 0.50425079E-02 11.4710 2.0000 + 770 4 11 0.27349963E-03 0.27349965E-03 0.63578377E-18 12.5966 2.0000 + 770 4 12 0.24042732E-01 0.24042732E-01 0.73253661E-02 13.1646 2.0000 + 770 4 13 0.25926092E-02 0.25926093E-02 0.14510486E-18 13.3779 2.0000 + 770 4 14 0.43224887E-03 0.43224890E-03 0.85069001E-18 14.7879 2.0000 + 770 4 15 0.24987223E-02 0.24987223E-02 0.76521613E-18 20.7864 2.0000 + 770 4 16 0.83253435E-03 0.83253433E-03 0.15318430E-17 21.5271 2.0000 + 770 4 17 0.67133994E-05 0.67133980E-05 0.62894566E-18 22.6739 2.0000 + 770 4 18 0.99135049E-03 0.99135042E-03 0.20847639E-02 23.1091 2.0000 + 770 4 19 0.11727239E-02 0.11727239E-02 0.17453013E-03 23.4328 2.0000 + 770 4 20 0.14598978E-04 0.14598971E-04 0.10272627E-16 23.8047 2.0000 + 770 4 21 0.64404382E-05 0.64404336E-05 0.22536166E-17 27.4165 2.0000 + 770 4 22 0.68951921E-03 0.68951915E-03 0.45336351E-10 27.5054 2.0000 + 770 4 23 0.15159650E-03 0.15159650E-03 0.14535473E-17 27.8104 2.0000 + 770 4 24 0.34945948E-04 0.34945949E-04 0.30224596E-18 29.4349 2.0000 + 770 4 25 0.45358536E-04 0.45358531E-04 0.40049872E-02 29.4745 2.0000 + 770 4 26 0.61257364E-03 0.61257366E-03 0.13491930E-17 30.1644 2.0000 + 770 4 27 0.99592906E-03 0.99592971E-03 0.52939186E-02 32.8042 2.0000 + 770 4 28 0.18225959E-03 0.18225958E-03 0.17009397E-17 33.2873 2.0000 + 770 4 29 0.95593177E-03 0.95593091E-03 0.53454868E-03 33.4945 2.0000 + 770 4 30 0.20814540E-03 0.20803294E-03 0.94864249E-04 35.0738 2.0000 diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk.dos.dat b/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk.dos.dat new file mode 100644 index 0000000..b28cc49 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk.dos.dat @@ -0,0 +1,3502 @@ +# E (eV) dos(E) Int dos(E) EFermi = 0.000 eV + -5.000 0.2079E+00 0.2079E-02 + -4.990 0.1926E+00 0.4005E-02 + -4.980 0.1803E+00 0.5809E-02 + -4.970 0.1714E+00 0.7523E-02 + -4.960 0.1660E+00 0.9183E-02 + -4.950 0.1644E+00 0.1083E-01 + -4.940 0.1667E+00 0.1249E-01 + -4.930 0.1727E+00 0.1422E-01 + -4.920 0.1822E+00 0.1604E-01 + -4.910 0.1950E+00 0.1799E-01 + -4.900 0.2108E+00 0.2010E-01 + -4.890 0.2289E+00 0.2239E-01 + -4.880 0.2488E+00 0.2488E-01 + -4.870 0.2699E+00 0.2758E-01 + -4.860 0.2915E+00 0.3049E-01 + -4.850 0.3129E+00 0.3362E-01 + -4.840 0.3332E+00 0.3695E-01 + -4.830 0.3519E+00 0.4047E-01 + -4.820 0.3682E+00 0.4415E-01 + -4.810 0.3815E+00 0.4797E-01 + -4.800 0.3915E+00 0.5188E-01 + -4.790 0.3976E+00 0.5586E-01 + -4.780 0.3997E+00 0.5986E-01 + -4.770 0.3978E+00 0.6384E-01 + -4.760 0.3918E+00 0.6775E-01 + -4.750 0.3821E+00 0.7157E-01 + -4.740 0.3690E+00 0.7526E-01 + -4.730 0.3530E+00 0.7879E-01 + -4.720 0.3347E+00 0.8214E-01 + -4.710 0.3148E+00 0.8529E-01 + -4.700 0.2941E+00 0.8823E-01 + -4.690 0.2733E+00 0.9096E-01 + -4.680 0.2532E+00 0.9349E-01 + -4.670 0.2345E+00 0.9584E-01 + -4.660 0.2179E+00 0.9802E-01 + -4.650 0.2040E+00 0.1001E+00 + -4.640 0.1934E+00 0.1020E+00 + -4.630 0.1865E+00 0.1039E+00 + -4.620 0.1837E+00 0.1057E+00 + -4.610 0.1851E+00 0.1075E+00 + -4.600 0.1910E+00 0.1095E+00 + -4.590 0.2011E+00 0.1115E+00 + -4.580 0.2155E+00 0.1136E+00 + -4.570 0.2338E+00 0.1160E+00 + -4.560 0.2556E+00 0.1185E+00 + -4.550 0.2804E+00 0.1213E+00 + -4.540 0.3076E+00 0.1244E+00 + -4.530 0.3363E+00 0.1278E+00 + -4.520 0.3658E+00 0.1314E+00 + -4.510 0.3953E+00 0.1354E+00 + -4.500 0.4237E+00 0.1396E+00 + -4.490 0.4503E+00 0.1441E+00 + -4.480 0.4742E+00 0.1489E+00 + -4.470 0.4946E+00 0.1538E+00 + -4.460 0.5108E+00 0.1589E+00 + -4.450 0.5223E+00 0.1641E+00 + -4.440 0.5287E+00 0.1694E+00 + -4.430 0.5300E+00 0.1747E+00 + -4.420 0.5261E+00 0.1800E+00 + -4.410 0.5173E+00 0.1851E+00 + -4.400 0.5040E+00 0.1902E+00 + -4.390 0.4869E+00 0.1951E+00 + -4.380 0.4667E+00 0.1997E+00 + -4.370 0.4444E+00 0.2042E+00 + -4.360 0.4210E+00 0.2084E+00 + -4.350 0.3975E+00 0.2124E+00 + -4.340 0.3750E+00 0.2161E+00 + -4.330 0.3547E+00 0.2197E+00 + -4.320 0.3374E+00 0.2230E+00 + -4.310 0.3243E+00 0.2263E+00 + -4.300 0.3160E+00 0.2294E+00 + -4.290 0.3132E+00 0.2326E+00 + -4.280 0.3164E+00 0.2357E+00 + -4.270 0.3258E+00 0.2390E+00 + -4.260 0.3416E+00 0.2424E+00 + -4.250 0.3634E+00 0.2460E+00 + -4.240 0.3910E+00 0.2499E+00 + -4.230 0.4237E+00 0.2542E+00 + -4.220 0.4606E+00 0.2588E+00 + -4.210 0.5009E+00 0.2638E+00 + -4.200 0.5432E+00 0.2692E+00 + -4.190 0.5864E+00 0.2751E+00 + -4.180 0.6289E+00 0.2814E+00 + -4.170 0.6695E+00 0.2881E+00 + -4.160 0.7067E+00 0.2951E+00 + -4.150 0.7393E+00 0.3025E+00 + -4.140 0.7661E+00 0.3102E+00 + -4.130 0.7863E+00 0.3181E+00 + -4.120 0.7990E+00 0.3261E+00 + -4.110 0.8040E+00 0.3341E+00 + -4.100 0.8011E+00 0.3421E+00 + -4.090 0.7904E+00 0.3500E+00 + -4.080 0.7726E+00 0.3577E+00 + -4.070 0.7484E+00 0.3652E+00 + -4.060 0.7187E+00 0.3724E+00 + -4.050 0.6848E+00 0.3792E+00 + -4.040 0.6479E+00 0.3857E+00 + -4.030 0.6095E+00 0.3918E+00 + -4.020 0.5709E+00 0.3975E+00 + -4.010 0.5333E+00 0.4029E+00 + -4.000 0.4981E+00 0.4078E+00 + -3.990 0.4661E+00 0.4125E+00 + -3.980 0.4383E+00 0.4169E+00 + -3.970 0.4150E+00 0.4210E+00 + -3.960 0.3968E+00 0.4250E+00 + -3.950 0.3836E+00 0.4288E+00 + -3.940 0.3753E+00 0.4326E+00 + -3.930 0.3714E+00 0.4363E+00 + -3.920 0.3715E+00 0.4400E+00 + -3.910 0.3747E+00 0.4438E+00 + -3.900 0.3803E+00 0.4476E+00 + -3.890 0.3872E+00 0.4514E+00 + -3.880 0.3946E+00 0.4554E+00 + -3.870 0.4017E+00 0.4594E+00 + -3.860 0.4074E+00 0.4635E+00 + -3.850 0.4113E+00 0.4676E+00 + -3.840 0.4125E+00 0.4717E+00 + -3.830 0.4109E+00 0.4758E+00 + -3.820 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0.9480E+00 0.3912E+02 + 29.870 0.1047E+01 0.3913E+02 + 29.880 0.1158E+01 0.3914E+02 + 29.890 0.1280E+01 0.3915E+02 + 29.900 0.1409E+01 0.3917E+02 + 29.910 0.1545E+01 0.3918E+02 + 29.920 0.1683E+01 0.3920E+02 + 29.930 0.1822E+01 0.3922E+02 + 29.940 0.1958E+01 0.3924E+02 + 29.950 0.2087E+01 0.3926E+02 + 29.960 0.2208E+01 0.3928E+02 + 29.970 0.2317E+01 0.3930E+02 + 29.980 0.2413E+01 0.3933E+02 + 29.990 0.2494E+01 0.3935E+02 + 30.000 0.2560E+01 0.3938E+02 diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_dos.in b/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_dos.in new file mode 100644 index 0000000..0e0b290 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_dos.in @@ -0,0 +1,9 @@ +&dos + outdir='./tmp' + prefix='Si_bulk' + fildos='Si_bulk.dos.dat', + degauss=0.01 + Emin=-5.0, Emax=30.0, DeltaE=0.01 +/ + + diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_nscf_kpt5.in b/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_nscf_kpt5.in new file mode 100644 index 0000000..b4eb0e0 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_nscf_kpt5.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 30 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +5 5 5 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_pw2gw.in b/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_pw2gw.in new file mode 100644 index 0000000..bb9f569 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt5/Si_bulk_pw2gw.in @@ -0,0 +1,10 @@ +&inputpp + prefix='Si_bulk', + outdir='./tmp' + what='gw', + qplda=.false., + vxcdiag=.false., + vkb=.false., + Emax=10.0 + DeltaE=0.02 +/ diff --git a/DOS_Opt/3D_Si_bulk/Ref/kpt5/epsTOT.dat b/DOS_Opt/3D_Si_bulk/Ref/kpt5/epsTOT.dat new file mode 100644 index 0000000..914e3b0 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Ref/kpt5/epsTOT.dat @@ -0,0 +1,500 @@ + 0.010000 0.000000 + 0.030000 0.000000 + 0.050000 0.000000 + 0.070000 0.000000 + 0.090000 0.000000 + 0.110000 0.000000 + 0.130000 0.000000 + 0.150000 0.000000 + 0.170000 0.000000 + 0.190000 0.000000 + 0.210000 0.000000 + 0.230000 0.000000 + 0.250000 0.000000 + 0.270000 0.000000 + 0.290000 0.000000 + 0.310000 0.000000 + 0.330000 0.000000 + 0.350000 0.000000 + 0.370000 0.000000 + 0.390000 0.000000 + 0.410000 0.000000 + 0.430000 0.000000 + 0.450000 0.000000 + 0.470000 0.000000 + 0.490000 0.000000 + 0.510000 0.000000 + 0.530000 0.000000 + 0.550000 0.000000 + 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0.30316196E-03 0.70451233E-03 29.8568 2.0000 + 19 3 27 0.53127594E-02 0.45016203E-02 0.95569731E-03 32.3442 2.0000 + 19 3 28 0.29562743E-15 0.25953551E-15 0.11606430E-14 34.1981 2.0000 + 19 3 29 0.27962552E-11 0.54883112E-11 0.32272764E-11 34.1981 2.0000 + 19 3 30 0.12294376E-03 0.23921083E-03 0.11420688E-02 34.6650 2.0000 + 19 4 5 0.20133862E+00 0.17059876E+00 0.36218233E-01 2.8725 2.0000 + 19 4 6 0.19761590E+00 0.89397740E-01 0.10838922E+00 4.5529 2.0000 + 19 4 7 0.76433970E-02 0.10242505E+00 0.24695367E-01 4.5529 2.0000 + 19 4 8 0.13600518E-19 0.42788847E-20 0.98736592E-20 8.9875 2.0000 + 19 4 9 0.70365082E-20 0.48854914E-19 0.59135648E-21 11.8165 2.0000 + 19 4 10 0.31859376E-19 0.13891058E-19 0.45599008E-19 11.8165 2.0000 + 19 4 11 0.11100085E-01 0.12108867E-01 0.11116322E-01 12.6869 2.0000 + 19 4 12 0.26553149E-01 0.21634281E-01 0.55337248E-02 12.6869 2.0000 + 19 4 13 0.27194277E-02 0.23042325E-02 0.48919013E-03 12.7438 2.0000 + 19 4 14 0.18964609E-19 0.24034527E-19 0.32709860E-19 14.5247 2.0000 + 19 4 15 0.34375753E-02 0.29127352E-02 0.61837566E-03 20.9065 2.0000 + 19 4 16 0.12296343E-18 0.21848348E-19 0.41867369E-19 21.4297 2.0000 + 19 4 17 0.19867499E-02 0.19909657E-02 0.19993974E-02 23.1520 2.0000 + 19 4 18 0.29435810E-04 0.27462341E-04 0.28832666E-04 23.1520 2.0000 + 19 4 19 0.13921321E-18 0.12063807E-19 0.48442943E-20 23.3658 2.0000 + 19 4 20 0.69378867E-19 0.54454460E-19 0.43873548E-19 23.3658 2.0000 + 19 4 21 0.47592343E-19 0.41995995E-19 0.87445059E-20 27.3100 2.0000 + 19 4 22 0.10441522E-18 0.38828333E-20 0.71354759E-20 28.0304 2.0000 + 19 4 23 0.32880173E-20 0.65265330E-20 0.43167578E-19 28.0304 2.0000 + 19 4 24 0.48130492E-03 0.68423510E-03 0.21711186E-02 29.1734 2.0000 + 19 4 25 0.32091336E-03 0.41826001E-03 0.24404880E-03 29.1734 2.0000 + 19 4 26 0.60133216E-03 0.50952232E-03 0.10817194E-03 29.8568 2.0000 + 19 4 27 0.18672921E-02 0.26784311E-02 0.62243545E-02 32.3442 2.0000 + 19 4 28 0.12426665E-14 0.47469749E-15 0.13527932E-15 34.1981 2.0000 + 19 4 29 0.71946615E-11 0.47663166E-11 0.23288938E-11 34.1981 2.0000 + 19 4 30 0.11114553E-03 0.60051353E-03 0.14536535E-03 34.6650 2.0000 diff --git a/DOS_Opt/3D_Si_bulk/Ref/plot/dos_bnd_Si_bulk.png b/DOS_Opt/3D_Si_bulk/Ref/plot/dos_bnd_Si_bulk.png new file mode 100644 index 0000000..069bc17 Binary files /dev/null and b/DOS_Opt/3D_Si_bulk/Ref/plot/dos_bnd_Si_bulk.png differ diff --git a/DOS_Opt/3D_Si_bulk/Ref/plot/dos_kpt_Si_bulk.png b/DOS_Opt/3D_Si_bulk/Ref/plot/dos_kpt_Si_bulk.png new file mode 100644 index 0000000..20d579f Binary files /dev/null and b/DOS_Opt/3D_Si_bulk/Ref/plot/dos_kpt_Si_bulk.png differ diff --git a/DOS_Opt/3D_Si_bulk/Ref/plot/eps_bnd_Si_bulk.png b/DOS_Opt/3D_Si_bulk/Ref/plot/eps_bnd_Si_bulk.png new file mode 100644 index 0000000..62507b0 Binary files /dev/null and b/DOS_Opt/3D_Si_bulk/Ref/plot/eps_bnd_Si_bulk.png differ diff --git a/DOS_Opt/3D_Si_bulk/Ref/plot/eps_kpt_Si_bulk.png b/DOS_Opt/3D_Si_bulk/Ref/plot/eps_kpt_Si_bulk.png new file mode 100644 index 0000000..33049f1 Binary files /dev/null and b/DOS_Opt/3D_Si_bulk/Ref/plot/eps_kpt_Si_bulk.png differ diff --git a/DOS_Opt/3D_Si_bulk/Ref/si_bulk_zoom.png b/DOS_Opt/3D_Si_bulk/Ref/si_bulk_zoom.png new file mode 100644 index 0000000..072cb50 Binary files /dev/null and b/DOS_Opt/3D_Si_bulk/Ref/si_bulk_zoom.png differ diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_dos.in b/DOS_Opt/3D_Si_bulk/Si_bulk_dos.in new file mode 100644 index 0000000..0e0b290 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_dos.in @@ -0,0 +1,9 @@ +&dos + outdir='./tmp' + prefix='Si_bulk' + fildos='Si_bulk.dos.dat', + degauss=0.01 + Emin=-5.0, Emax=30.0, DeltaE=0.01 +/ + + diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd10.in b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd10.in new file mode 100644 index 0000000..cc18efe --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd10.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../Pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 10 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +20 20 20 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd15.in b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd15.in new file mode 100644 index 0000000..6628b54 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd15.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../Pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 15 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +20 20 20 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd5.in b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd5.in new file mode 100644 index 0000000..b40c21b --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_bnd5.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../Pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 5 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +20 20 20 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt10.in b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt10.in new file mode 100644 index 0000000..34a3f7e --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt10.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../Pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 30 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +10 10 10 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt20.in b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt20.in new file mode 100644 index 0000000..9b2518e --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt20.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../Pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 30 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +20 20 20 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt5.in b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt5.in new file mode 100644 index 0000000..84a1a68 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_nscf_kpt5.in @@ -0,0 +1,41 @@ + &control + calculation = 'nscf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../../Pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 30 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +5 5 5 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_pw2gw.in b/DOS_Opt/3D_Si_bulk/Si_bulk_pw2gw.in new file mode 100644 index 0000000..bb9f569 --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_pw2gw.in @@ -0,0 +1,10 @@ +&inputpp + prefix='Si_bulk', + outdir='./tmp' + what='gw', + qplda=.false., + vxcdiag=.false., + vkb=.false., + Emax=10.0 + DeltaE=0.02 +/ diff --git a/DOS_Opt/3D_Si_bulk/Si_bulk_scf.in b/DOS_Opt/3D_Si_bulk/Si_bulk_scf.in new file mode 100644 index 0000000..e6a902a --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/Si_bulk_scf.in @@ -0,0 +1,41 @@ + &control + calculation = 'scf' + restart_mode = 'from_scratch' + prefix = 'Si_bulk' + pseudo_dir = '../Pseudo', + outdir = './tmp' + forc_conv_thr = 1.0d-3 + etot_conv_thr = 1.0d-5 + nstep = 100 + verbosity = 'high' + wf_collect=.true. + / + &system + ibrav = 2 + celldm(1) = 10.2 + nat = 2 + ntyp = 1 + ecutwfc = 35 + nbnd = 30 + / + &electrons + !diago_thr_init=1.0e-2, + electron_maxstep = 100, + !diagonalization='cg' + mixing_mode = 'plain' + mixing_beta = 0.7 + conv_thr = 1.0d-8, + !startingpot='file', + !startingwfc='atomic', + / +!&ions +! ion_dynamics='bfgs', +! upscale=10 +!/ +ATOMIC_SPECIES + Si 28.0855 Si.pbe-rrkj.UPF +ATOMIC_POSITIONS +Si 0.000000000 0.000000000 0.000000000 +Si 0.250000000 0.250000000 0.250000000 +K_POINTS AUTOMATIC +4 4 4 1 1 1 diff --git a/DOS_Opt/3D_Si_bulk/link.sh b/DOS_Opt/3D_Si_bulk/link.sh new file mode 100644 index 0000000..b3f419f --- /dev/null +++ b/DOS_Opt/3D_Si_bulk/link.sh @@ -0,0 +1,13 @@ +for i in 5 10 20 + do + cd kpt$i + ln -s ../tmp tmp + cd ../ +done + +for j in 5 10 15 + do + cd bnd$j + ln -s ../tmp tmp + cd ../ +done diff --git a/DOS_Opt/ENVIRONMENT_VARIABLES b/DOS_Opt/ENVIRONMENT_VARIABLES new file mode 100644 index 0000000..42b569d --- /dev/null +++ b/DOS_Opt/ENVIRONMENT_VARIABLES @@ -0,0 +1,44 @@ +#The ABSOLUTE PATH of the bin folder containing the QE executables (pw.x, pp.x) +BIN_DIR='/Users/simonebrozzesi/Uni/qe-6.4.1/bin' +# +#By default the code will run in serial. +RUN_COMMAND="" +#For running in parallel, uncomment the following line (remove the first # symbol) +#RUN_COMMAND="mpirun -np 2" + + +# +# DO NOT MODIFY ANYTHING BELOW THIS LINE +# +if [ -d "$BIN_DIR" ]; then + if [ ! -f $BIN_DIR/pw.x ]; then + echo "Can't find pw.x in '$BIN_DIR'..." + echo "Attempting to find valid version of espresso in PATH..." + BIN_DIR="" + fi +fi + +if [[ $BIN_DIR == "" ]]; then + BIN_DIR=`dirname $(which pw.x)` +fi + +if [[ $BIN_DIR == "" ]]; then + echo "Failed to find espresso installation." + echo "Specify manual installation directory in the BIN_DIR env variable" + exit +fi + +#The ABSOLUTE PATH of the folder containing the Pseudopotential files .UPF +PSEUDO_DIR='../../Pseudo' +if [[ `which realpath` != "" ]]; then + PSEUDO_DIR=`realpath $PSEUDO_DIR` +elif [[ `which readlink` != "" ]]; then + app=`readlink $PSEUDO_DIR` + if [[ $app != "" ]]; then + PSEUDO_DIR=$app + fi +fi + +#The RELATIVE PATH of the folder to contain temporary/restart QE files +TMP_DIR='./tmp' + diff --git a/DOS_Opt/Pseudo/C.pz-vbc.UPF b/DOS_Opt/Pseudo/C.pz-vbc.UPF new file mode 100644 index 0000000..4e3320d --- /dev/null +++ b/DOS_Opt/Pseudo/C.pz-vbc.UPF @@ -0,0 +1,525 @@ + +Generated using ld1 code +Author: P. Giannozzi Generation date: 1990 +Info: C LDA 2s2 2p2 VonBarth-Car, l=1 local + 0 The Pseudo was generated with a Non-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +2S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +2P 0 1 2.00 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + C Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 4.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 0 Max angular momentum component + 269 Number of points in mesh + 2 1 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 2S 0 2.00 + 2P 1 2.00 + + + + + + 5.61495583257E-04 5.87340023303E-04 6.14374027614E-04 6.42652349289E-04 + 6.72232261592E-04 7.03173673954E-04 7.35539253311E-04 7.69394551019E-04 + 8.04808135628E-04 8.41851731748E-04 8.80600365321E-04 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Gonze et al Generation date: 1990 +Info: Ge BHS modified for use as KB with l=2 as local part + 1 The Pseudo was generated with a Scalar-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +4S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +4P 0 1 1.50 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + Ge Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 4.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 291 Number of points in mesh + 2 2 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 4S 0 2.00 + 4P 1 1.50 + + + + + + 2.10560843721E-04 2.20252508738E-04 2.30390260355E-04 2.40994630983E-04 + 2.52087098097E-04 2.63690127733E-04 2.75827219991E-04 2.88522956632E-04 + 3.01803050861E-04 3.15694399406E-04 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b/DOS_Opt/README.md new file mode 100644 index 0000000..3bd8a04 --- /dev/null +++ b/DOS_Opt/README.md @@ -0,0 +1,17 @@ +# DOS and Optical Properties calculations + +This is a guide to perform optical properties calculation using the dos.x and pw2gw.x post-processing codes of Quantum Espresso + +### Overview + +In this tutoria we will see how to use the dos.x and pw2gw.x code to perform DOS optical properties calculation for different systems. We will focus on systems with different dimensionalities: +- [0D system: Germanium cluster Ge5H12](0D_Ge_cluster) +- [2D system: Graphene](2D_Graphene) +- [3D system: Bulk silicon](3D_Si_bulk) + +For each case the DOS and the imaginary part of the dielectric function will be calculated. + +### Needed codes +- pw2gw.x for the dielectric function +- dos.x for the density of states + diff --git a/Docs/DFT1-QE_basics.pdf b/Docs/DFT1-QE_basics.pdf new file mode 100644 index 0000000..5ed4640 Binary files /dev/null and b/Docs/DFT1-QE_basics.pdf differ diff --git a/Docs/DFT1.pdf b/Docs/DFT1.pdf deleted file mode 100644 index 8186ac5..0000000 Binary files a/Docs/DFT1.pdf and /dev/null differ diff --git a/Docs/DFT2-QE_advanced.pdf b/Docs/DFT2-QE_advanced.pdf new file mode 100644 index 0000000..35ff0da Binary files /dev/null and b/Docs/DFT2-QE_advanced.pdf differ diff --git a/Docs/DFT2.pdf b/Docs/DFT2.pdf deleted file mode 100644 index 362eaee..0000000 Binary files a/Docs/DFT2.pdf and /dev/null differ diff --git a/Docs/brillouin_zones.pdf b/Docs/brillouin_zones.pdf new file mode 100644 index 0000000..22840fb Binary files /dev/null and b/Docs/brillouin_zones.pdf differ diff --git a/ENVIRONMENT_VARIABLES b/ENVIRONMENT_VARIABLES index 27be7ee..30642be 100644 --- a/ENVIRONMENT_VARIABLES +++ b/ENVIRONMENT_VARIABLES @@ -1,6 +1,15 @@ #The ABSOLUTE PATH of the bin folder containing the QE executables (pw.x, pp.x) #BIN_DIR= +# +#By default the code will run in serial. +#RUN_COMMAND="" +#For running in parallel, uncomment the following line (remove the first # symbol) +RUN_COMMAND="mpirun -np 2" + +# +# DO NOT MODIFY ANYTHING BELOW THIS LINE +# if [ -d "$BIN_DIR" ]; then if [ ! -f $BIN_DIR/pw.x ]; then echo "Can't find pw.x in '$BIN_DIR'..." @@ -33,7 +42,3 @@ fi #The RELATIVE PATH of the folder to contain temporary/restart QE files TMP_DIR='./tmp' -#This is the default for running in serial -RUN_COMMAND="" -#For parallel execution uncomment this (remove the first # symbol) -#RUN_COMMAND="mpirun -np 2" diff --git a/Graphics/gnuplot/README.md b/Graphics/gnuplot/README.md new file mode 100644 index 0000000..6f63d12 --- /dev/null +++ b/Graphics/gnuplot/README.md @@ -0,0 +1,330 @@ +# Plotting data with gnuplot +This is a short (but dense!) tutorial for plotting scientific data with gnuplot. Gnuplot is a command-line-driven graphical program for generating 2D and 3D plots of functions and data, and particularly adapted for a Unix environment. It is extremely powerful and versatile but not as simple to use as a GUI software. + +The official website is http://www.gnuplot.info/ and is worth visiting as it contains many excellent resources such as links to complete books, documentation and demos. + +![www.gnuplot.info](Script/info.png?raw=true "www.gnuplot.info") + +## Setting up +You need to have installed a working modern version of gnuplot (>=5.0). Gnuplot can be installed through the usual unix package managers `sudo apt-get install gnuplot` or `sudo apt install gnuplot`, macports `sudo port install gnuplot`, homebrew `brew install gnuplot`, etc, or compiled from source (for the brave). +If you have problems with the display/windows, try installing a specific variant/flavour. I like the graphics generated by the cairo package, for which extra libraries need to be installed. Some possibilities for installation are: +``` +Linux +% sudo apt-get install gnuplot +% sudo apt-get install gnuplot-x11 +% sudo apt-get install gnuplot-qt +% sudo apt-get install libcairo2-dev libpango1-dev libx11-dev libpango-dev +Mac OS/X +% brew install aquaterm --cask +% brew install gnuplot --with-aquaterm --with-qt5 + +``` +Once installed, just launch the program from the command line. +``` +% gnuplot + +G N U P L O T +Version 5.4 patchlevel 8 last modified 2023-06-01 + +Copyright (C) 1986-1993, 1998, 2004, 2007-2023 +Thomas Williams, Colin Kelley and many others + +gnuplot home: http://www.gnuplot.info +faq, bugs, etc: type "help FAQ" +immediate help: type "help" (plot window: hit 'h') + +Terminal type is now 'aqua' +gnuplot> +``` +If the terminal type remains undefined, there is some problem with the installation. On my macbook the default is `aqua`; if you installed `gnuplot-x11`, you can try +``` +gnuplot> set terminal x11 enhanced +Terminal type is now 'x11' +Options are ' nopersist enhanced' +``` + +Assuming you have a working installation, you can now generate your first simple plot. +In the rest of this page, click `What we learn here` for a longer explanation of the input commands. +``` +gnuplot> set title "My first plot" +gnuplot> plot x**3,x**2 +``` +![First gnuplot example](Script/gnuplot1.png?raw=true "My first plot") + +
+ +What we learn here (click to expand) + +* Terminal types (type "help terminal" for more information) +* Define a graph title (set xlabel "...") +* Plot two simple functions on the same graph (simply separate by comma) + +
+ +The colours and fonts will differ for you. Here I am using `pngcairo` style. + + + +## Plot styles + +Now we move to a more useful example. Here on we will drop the `gnuplot>` prompt for clarity. +``` +set title "Basic functions and styles" + +set xlabel "X-axis label" +set ylabel "Y-axis label" +set y2label "Second Y-axis label " + +set yrange [-5:10] +set ytics 4 nomirror +set y2range [-20:20] +set xrange [-10:5] +set mxtics 5 + +my_variable=-3 +f(x)=x +set key top left +plot sin(x)+exp(x) title "sine+exp" with lines dashtype 2,\ + x**2 t "x^2" w lp lt 1 linewidth 2 linecolor "red",\ + f(x-2),\ + my_variable + +``` +![Second gnuplot example](Script/gnuplot2.png?raw=true "Axes, titles and functions") + +
+ +What we learn here (click to expand) + +* Set primary and secondary axes labels (set xlabel "...") +* Set axis ranges (set xrange [min:max]) +* Major tics spacing (set xtics 0.5) and minor tic frequency (set xtics 5) and their mirroring +* User-defined variables and functions +* Plot mathematical functions (sin(x)) and horizontal lines (my_variable, or just the number directly) +* Enhanced text formatting (x^2, x_2 for super/subscripts etc) +* Line styles: types, dashes, widths, colours, and abbreviated forms (title/t, with/w, linespoints/lp, linewidth/lw, linecolor/lc) +* Line breaks (last character on line MUST be a backslash) + +
+ +> [!TIP] +> Type "help [topic]" from inside gnuplot to access the exhaustive gnuplot manual, e.g. "help plot" or "help xtics" or "help set" + +## Saving and loading scripts, generating images + +Once you've created and customized your plot, you can save the settings to a file (a script) with `save`. From the gnuplot prompt you can then exit to the shell by prepending `!` to a command, perhaps edit the newly created file (e.g. with vi), before using `load` to read the script and generate the plot again. You can use a suffix like .gnu or .gpt to identify the script as being gnuplot format. +``` +gnuplot> save "my_nice_graph.gnu" +gnuplot> !vi my_nice_graph.gnu +gnuplot> load "my_nice_graph.gnu" +``` +A script file generated in this way is very long as it lists all the default variables and settings. You can edit the variables as you find them in the script, or just add your changes to the end of the file (thus overwriting default/saved options). You can also simply make a short script containing just the commands you wish: +``` +% cat a_simple_script.gnu +#!/usr/bin/gnuplot +# This is a short gnuplot script. +set xrange [-pi:pi] +a=1.5 +f(x)=a*exp(-x**2) +plot f(x) title "a x e^(-x^2)" +% +``` + +To generate a actual image file like a png or eps, you need to modify both the `terminal` and the `output`. Typically inside a script one generates first a bitmap file and then replots to the screen, so that the outcome can be seen immediately when you load the script from inside gnuplot. +``` +set terminal pngcairo enhanced size 600,400 +set output "my_nice_graph.png" +plot sin(x),x**2 # Creates the png +set term x11 enhanced +set out # Resets the output to the screen +replot +``` +The image formats available will depend on your installation. Run `help terminal` for a list, including png, postscript, svg, etc. More advanced users might export to LaTeX. + +You can also just run `% gnuplot my_nice_graph.gnu` directly from the unix shell. In this case you certainly want to direct the output to an image. + +## Plotting datafiles + +We will plot the following simple datafile containing three columns: + +``` +% cat my_datafile.dat +#A comment ignored by gnuplot starts with '#' +0 0 0.5 +1 1 0.5 +2 3 1.0 +4 -1 0.2 # another comment +3 1 0.2 +``` + +We can plot the contents of the file by using directly the filename with the plot command, or by defining a variable: +``` +FILENAME="gnuplot3.dat" + +set title "Plotting datafiles" +set xlabel "Default number style: 1 or 1.5" + +plot "gnuplot3.dat" with lines,\ + "gnuplot3.dat" using 3:1,\ + "" u 1:2:($3*3) with points pointsize variable pointtype 6,\ + FILENAME u 1:($2*2+0.2*$1) w lp pt 7 ps 2.0 +``` +![Third gnuplot example](Script/gnuplot3.png?raw=true "Plotting datafiles") + +
+ +What we learn here: + +* Define a string as a variable (VAR="name") +* Note the way decimals are show by default (1 or 1.5) +- Plot an external file (plot "file.dat"). +- Default: first column = abscissa (x-axis); second column = ordinate (y-axis) +- Repeat the previous filename (plot "") +- Select different columns to plot (using 3:1) or (u 3:1) +- Use additional columns to control the plot style (variable). The order is (help variable): +``` +plot DATA using x:y:pointsize:pointtype:color \ + with points lc variable pt variable ps variable +``` +- Plot a file using a string variable +- Manipulate (scale, shift) data to be plotted. The value of data in e.g. column 2 is $2 [plot "" using ($1+10):($2**2)] + +
+ + +## Graph styling: Axes, tics, labels, key +Here we illustrate how to fine-tune various aspects of the graph style. + +``` +set term x11 enhanced +set encoding utf8 +set xlabel "Label with Times,20pt font" font "Times,20" +set ylabel "Label with Helvetica,12pt font" font "Helvetica,12" +set label 1 "Rotated\n text" at 3,2 rotate by 30 +set label 2 "UTF8 special chars (Å,±,ρ)" at 1,-5 +set label 3 "Hide me!" +unset label 3 +set arrow 1 from -2.5,-2.5 to screen 0.25,0.75 lc "red" lw 2 +min=-10 +max=10 +set yrange [min:max] +set xtics 2.5 +set arrow 10 from 0,min to 0,max nohead +set label 4 "Vertical line" at -0.5,(max+min)/2 rotate by 90 +set format x "%4.1f" +set format y "%g" +set key above Right +set key box samplen 10 +plot x t "f(x)=x" dt 5 lw 2 +``` +![Fourth gnuplot example](Script/gnuplot4.png?raw=true "Graph styles") + +
+ +What we learn here: + +* Specify font styles and sizes +* Index, position and rotate labels +* Draw arrows using absolute coordinates (x,y) or screen (or graph) coordinates (0,1) +* Draw vertical lines +* Use variables in positioning and ranges +* Control the formatting of floating point numbers (set format %4.1f) +* Move and modify the key/legend ("help key" for more options) + +
+ +> [!TIP] +> Special characters can be used directly with utf8 encoding. Just copy and paste: Å ± ∥ α β ρ χ Γ Δ ∞ √ ⨉ × − +> Search in https://www.fileformat.info/info/unicode/char/search.htm for other possible characters. + +## Multiple datasets and conditional plotting +Different datasets are separated by two blank lines. A single blank line indicates a break in a single dataset. +``` +% cat multidata.dat +#A comment ignored by gnuplot starts with '#' +#First set of data (index 0) +0 0 0.5 +1 1 0.5 +2 3 1.0 + +#Second part of first set +3 1 +4 2 +5 3 + + +#Second set of data follows two empty lines (index 1) +0 -1 +1 -2 +2 -1 +3 -2 +4.5 -3 +``` + +``` +set xtics 1 out nomirror +set grid x +set mxtics 2 +set ytics 1 in nomirror +set mytics 4 +set border 3 +set yrange [-4:4] +plot "multidata.dat" index 0 using 1:2 with lp lc "black" pt 6 ps 2.0,\ + "" i 1 with filledcurves y=-1 fillstyle lc "red" fillcolor "forest-green",\ + "" i 0 u 1:($1 <= 1 ? $2 : 1/0) with filledcurve x1 fillstyle transparent solid 0.5 fillcolor "orange" +``` +![Fourth gnuplot example](Script/gnuplot5.png?raw=true "Graph styles") + +
+ +What we learn here: + +* Remove parts of the border and related mirrored tics (help set border) +* Plot selected datasets (index 0 is the first) +* Filledcurves and fillstyle, transparency +* Ternary operators for conditional plotting (`gnuplot> help ternary`). Here "using 1:($1 <= 1 ? $2 : 1/0)" means: if the data in column 1 ($1) is less than or equal to 1, then do plot using 1:2, otherwise skip that point (1/0 is undefined). + +
+ +## Terminal styles, export images +You can use the `test` function inside gnuplot to see what line style defaults your current terminal produces. The column on the far right, for example, shows what `with lines linetype N (w l lt N)` or `with points pointtype N (w p pt N)` produces for a particular value of N. +``` +gnuplot> test +``` + +

+ + +

+

+ + +

+ +## Curve fitting, smoothing + +## Multiplot + +## Other documentation and resources +There is a huge amount of more detailed documentation, tips, examples, of gnuplot available on the internet. + +*Complete websites* +* http://www.gnuplot.info/documentation.html +* https://gnuplotting.org/ + +*Books* +* https://alogus.com/g5script/gnuplot5/ +* https://www.manning.com/books/gnuplot-in-action-second-edition + +*Video tutorials* +* https://www.youtube.com/playlist?list=PLAiKNYrUqmyKvRtKRYaZ6Ylwcj977r0lw + +*Miscellaneous blog posts, articles, websites, tutorials.* +Some older info refers to gnuplot 4.0; many tips and tricks are obsolete with functionality of gnuplot 5.x. +* http://lowrank.net/gnuplot/intro/index-e.html +* https://lwn.net/Articles/628537/ +* https://pranabdas.github.io/linux/gnuplot/ +* http://www.phyast.pitt.edu/~zov1/gnuplot/html/intro.html +* http://personalpages.to.infn.it/~mignone/Numerical_Algorithms/gnuplot.pdf +* https://gnuplot-tricks.blogspot.com/ + diff --git a/Graphics/gnuplot/Script/gnuplot1.gnu b/Graphics/gnuplot/Script/gnuplot1.gnu new file mode 100644 index 0000000..ea1c829 --- /dev/null +++ b/Graphics/gnuplot/Script/gnuplot1.gnu @@ -0,0 +1,13 @@ +#!/usr/bin/gnuplot + +# x11 should work on any system +# try wxt (ubuntu) or aqua (mac) for nicer plots +set term x11 enhanced +set title "My first plot" +plot x**3,x**2 + +# Save the plot as a png for uploading to wiki +pause -1 +set term pngcairo enhanced size 600,400 +set output "gnuplot1.png" +replot diff --git a/Graphics/gnuplot/Script/gnuplot1.png b/Graphics/gnuplot/Script/gnuplot1.png new file mode 100644 index 0000000..5dd8721 Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot1.png differ diff --git a/Graphics/gnuplot/Script/gnuplot2.gnu b/Graphics/gnuplot/Script/gnuplot2.gnu new file mode 100644 index 0000000..a1e505c --- /dev/null +++ b/Graphics/gnuplot/Script/gnuplot2.gnu @@ -0,0 +1,37 @@ +#!/usr/bin/gnuplot + +# x11 should work on any system +# try wxt (ubuntu) or aqua (mac) for nicer plots +set term x11 enhanced +set out + + +set title "Basic functions and styles" +set encoding utf8 +set xlabel "X-axis label" +set ylabel "Y-axis label" +set y2label "Second Y-axis label " + +set yrange [-5:10] +set ytics 4 nomirror +set y2range [-20:20] +set xrange [-10:5] +set mxtics 5 + +# User defined variables and functions +my_variable=-3 +f(x)=x +set key top left +plot sin(x)+exp(x) title "sine+exp" with lines dashtype 2,\ + x**2 t "x^2" w lp lt 1 linewidth 2 linecolor "red",\ + f(x-2),\ + my_variable + +pause -1 +#set term pdfcairo enhanced +#set output "gnuplot2.pdf" +#replot +set term pngcairo enhanced size 600,400 +set output "gnuplot2.png" +replot + diff --git a/Graphics/gnuplot/Script/gnuplot2.png b/Graphics/gnuplot/Script/gnuplot2.png new file mode 100644 index 0000000..bf06bd6 Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot2.png differ diff --git a/Graphics/gnuplot/Script/gnuplot3.dat b/Graphics/gnuplot/Script/gnuplot3.dat new file mode 100644 index 0000000..a87eb8c --- /dev/null +++ b/Graphics/gnuplot/Script/gnuplot3.dat @@ -0,0 +1,6 @@ +#A comment ignored by gnuplot starts with '#' +0 0 0.5 +1 1 0.5 +2 3 1.0 +4 -1 0.2 # another comment +3 1 0.2 diff --git a/Graphics/gnuplot/Script/gnuplot3.gnu b/Graphics/gnuplot/Script/gnuplot3.gnu new file mode 100644 index 0000000..8cedbd2 --- /dev/null +++ b/Graphics/gnuplot/Script/gnuplot3.gnu @@ -0,0 +1,30 @@ +#!/usr/bin/gnuplot + +# x11 should work on any system +# try wxt (ubuntu) or aqua (mac) for nicer plots +set term x11 enhanced +set out +FILENAME="gnuplot3.dat" + +set title "Plotting datafiles" +set xlabel "Default number style: 1 or 1.5" + +#set yrange [-5:10] +#set ytics 4 nomirror +#set y2range [-20:20] +#set xrange [-10:5] +#set mxtics 5 + +#my_variable=-3 +#set key top left +#set label 1 "hello" at 3,3 +plot "gnuplot3.dat" with lines,\ + "gnuplot3.dat" using 3:1,\ + "" u 1:2:($3*3) with points pointsize variable pointtype 6,\ + FILENAME u 1:($2*2+0.2*$1) w lp pt 7 ps 2.0 + +pause -1 +set term pngcairo enhanced size 600,400 +set output "gnuplot3.png" +replot + diff --git a/Graphics/gnuplot/Script/gnuplot3.png b/Graphics/gnuplot/Script/gnuplot3.png new file mode 100644 index 0000000..c60b86f Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot3.png differ diff --git a/Graphics/gnuplot/Script/gnuplot4.gnu b/Graphics/gnuplot/Script/gnuplot4.gnu new file mode 100644 index 0000000..a4701a4 --- /dev/null +++ b/Graphics/gnuplot/Script/gnuplot4.gnu @@ -0,0 +1,28 @@ +#!/usr/bin/gnuplot +# x11 should work on any system +# try wxt (ubuntu) or aqua (mac) for nicer plots +set term x11 enhanced +set xlabel "Label with Times,16pt font" font "Times,20" +set ylabel "Label with Helvetica,12pt font" font "Helvetica,12" +set label 1 "Rotated\n text" at 3,2 rotate by 30 +set label 2 "UTF8 special chars (Å,±,ρ)" at 1,-5 +set label 3 "Hide me!" +unset label 3 +set arrow 1 from -2.5,-2.5 to screen 0.25,0.75 lc "red" lw 2 +min=-10 +max=10 +set yrange [min:max] +set xtics 2.5 +set arrow 10 from 0,min to 0,max nohead +set label 4 "Vertical line" at -0.5,(max+min)/2 rotate by 90 +set format x "%4.1f" +set format y "%g" +set key above Right +set key box samplen 10 +plot x t "f(x)=x" dt 5 lw 2 + +pause -1 +set term pngcairo enhanced size 600,400 +set output "gnuplot4.png" +replot + diff --git a/Graphics/gnuplot/Script/gnuplot4.png b/Graphics/gnuplot/Script/gnuplot4.png new file mode 100644 index 0000000..e49329d Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot4.png differ diff --git a/Graphics/gnuplot/Script/gnuplot5.dat b/Graphics/gnuplot/Script/gnuplot5.dat new file mode 100644 index 0000000..c2843f5 --- /dev/null +++ b/Graphics/gnuplot/Script/gnuplot5.dat @@ -0,0 +1,18 @@ +#A comment ignored by gnuplot starts with '#' +#First set of data (index 0) +0 0 0.5 +1 1 0.5 +2 3 1.0 + +#Second part of first set +3 1 +4 2 +5 3 + + +#Second set of data follows two empty lines (index 1) +0 -1 +1 -2 +2 -1 +3 -2 +4.5 -3 diff --git a/Graphics/gnuplot/Script/gnuplot5.gnu b/Graphics/gnuplot/Script/gnuplot5.gnu new file mode 100644 index 0000000..9eb0d80 --- /dev/null +++ b/Graphics/gnuplot/Script/gnuplot5.gnu @@ -0,0 +1,30 @@ +#!/usr/bin/gnuplot +# x11 should work on any system +# try wxt (ubuntu) or aqua (mac) for nicer plots +set term x11 enhanced + +set xtics 1 out nomirror +set grid x +set mxtics 2 +set ytics 1 in nomirror +set mytics 4 +set border 3 +set yrange [-4:4] +#Tics style +#labels +#tic format +#variable pointsize +#index +FILENAME="gnuplot5.dat" +plot FILENAME index 0 using 1:2 with lp lc "black" pt 6 ps 2.0,\ + "" i 1 with filledcurves y=-1 fillstyle lc "red" fillcolor "forest-green",\ + "" i 0 u 1:($1 <= 1 ? $2 : 1/0) with filledcurve x1 fillstyle transparent solid 0.5 fillcolor "orange" + + +#"" i 1 u 1:2:($3) w lp pointsize variable pt 6 + +pause -1 +set term pngcairo enhanced size 600,400 +set output "gnuplot5.png" +replot + diff --git a/Graphics/gnuplot/Script/gnuplot5.png b/Graphics/gnuplot/Script/gnuplot5.png new file mode 100644 index 0000000..86043af Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot5.png differ diff --git a/Graphics/gnuplot/Script/gnuplot6.gif b/Graphics/gnuplot/Script/gnuplot6.gif new file mode 100644 index 0000000..4c749ba Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot6.gif differ diff --git a/Graphics/gnuplot/Script/gnuplot6.gnu b/Graphics/gnuplot/Script/gnuplot6.gnu new file mode 100644 index 0000000..f756914 --- /dev/null +++ b/Graphics/gnuplot/Script/gnuplot6.gnu @@ -0,0 +1,18 @@ +#!/usr/bin/gnuplot +# try wxt (ubuntu) or aqua (mac) for nicer plots +set term x11 enhanced +set out +test +pause -1 +set term pngcairo enhanced size 600,400 +set output "gnuplot6.png" +test +set term jpeg enhanced size 600,400 +set output "gnuplot6.jpg" +test +set term gif enhanced size 600,400 +set output "gnuplot6.gif" +test +set term png enhanced size 600,400 +set output "gnuplot6normal.png" +test diff --git a/Graphics/gnuplot/Script/gnuplot6.jpg b/Graphics/gnuplot/Script/gnuplot6.jpg new file mode 100644 index 0000000..7191ada Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot6.jpg differ diff --git a/Graphics/gnuplot/Script/gnuplot6.png b/Graphics/gnuplot/Script/gnuplot6.png new file mode 100644 index 0000000..fa0ecfb Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot6.png differ diff --git a/Graphics/gnuplot/Script/gnuplot6normal.png b/Graphics/gnuplot/Script/gnuplot6normal.png new file mode 100644 index 0000000..66a4e68 Binary files /dev/null and b/Graphics/gnuplot/Script/gnuplot6normal.png differ diff --git a/Graphics/gnuplot/Script/info.png b/Graphics/gnuplot/Script/info.png new file mode 100644 index 0000000..41327f9 Binary files /dev/null and b/Graphics/gnuplot/Script/info.png differ diff --git a/Graphics/gnuplot/Script/plot-gnuplot1.gnu b/Graphics/gnuplot/Script/plot-gnuplot1.gnu new file mode 100644 index 0000000..4fba613 --- /dev/null +++ b/Graphics/gnuplot/Script/plot-gnuplot1.gnu @@ -0,0 +1,22 @@ +#!/usr/bin/gnuplot + +# x11 should work on any system +# try wxt (ubuntu) or aqua (mac) for nicer plots +set term x11 enhanced +set out + +set xlabel "X-axis label (Å,±,ρ)" +set ylabel "Y-axis label " +set y2label "Second Y-axis label " + +my_variable=0.5 +plot sin(x) title "sine" with lines linetype 1 linecolor "black" ,x**2 t "x^2" w lp dt 2 lw 2 lc "red",my_variable + +pause -1 +#set term pdfcairo enhanced +#set output "Etot_vs_Ecut-script.dat.pdf" +#replot +set term pngcairo enhanced size 600,400 +set output "Etot_vs_Ecut-script.dat.png" +replot + diff --git a/Graphics/gnuplot/Script/plot-gnuplot2.gnu b/Graphics/gnuplot/Script/plot-gnuplot2.gnu new file mode 100644 index 0000000..8c10a9f --- /dev/null +++ b/Graphics/gnuplot/Script/plot-gnuplot2.gnu @@ -0,0 +1,30 @@ +#!/usr/bin/gnuplot + +# x11 should work on any system +# try wxt (ubuntu) or aqua (mac) for nicer plots +set term x11 enhanced +set out + +set title "Basic functions and styles" +set xlabel "X-axis label (Å,±,ρ)" +set ylabel "Y-axis label " +set y2label "Second Y-axis label " + +set yrange [-5:10] +set ytics 4 nomirror +set y2range [-20:20] +set xrange [-10:5] +set mxtics 5 + +my_variable=-3 +set key top left +plot sin(x)+exp(x) title "sine+exp" with lines dashtype 2 linecolor "black" ,x**2 t "x^2" w lp lt 1 lw 2 lc "red",my_variable + +pause -1 +#set term pdfcairo enhanced +#set output "gnuplot1.pdf" +#replot +set term pngcairo enhanced size 600,400 +set output "gnuplot1.png" +replot + diff --git a/Graphics/gnuplot/Script/removelines b/Graphics/gnuplot/Script/removelines new file mode 100644 index 0000000..9c8f804 --- /dev/null +++ b/Graphics/gnuplot/Script/removelines @@ -0,0 +1 @@ +awk '/##START##/,/##END##/' run_plots | grep -v # diff --git a/Graphics/gnuplot/Script/run_plots b/Graphics/gnuplot/Script/run_plots new file mode 100755 index 0000000..74b4102 --- /dev/null +++ b/Graphics/gnuplot/Script/run_plots @@ -0,0 +1,291 @@ +#!/usr/bin/env bash + + +################################################## +#Make a gnuplot script to plot a simple function +SAVE=gnuplot1 +cat > ${SAVE}.gnu < ${SAVE}.gnu < ${SAVE}.dat < ${SAVE}.gnu < ${SAVE}.gnu < ${SAVE}.dat < ${SAVE}.gnu < ${SAVE}.gnu < ${SAVE}.dat < plot-gap-script.gnu < + + Generated using "atomic" code by A. Dal Corso v.5.1 + Author: ADC + Generation date: 10Oct2014 + Pseudopotential type: PAW + Element: Al + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 29. Ry + Suggested minimum cutoff for charge density: 143. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 1.9000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 3S 1 0 2.00 1.700 1.900 -0.569826 + 3P 2 1 1.00 1.700 2.000 -0.199338 + Generation configuration: + 3S 1 0 2.00 1.700 1.900 -0.569824 + 3S 1 0 0.00 1.700 1.900 6.000000 + 3P 2 1 1.00 1.700 2.000 -0.199338 + 3P 2 1 0.00 1.700 2.000 3.500000 + 3D 3 2 0.00 1.700 1.900 0.100000 + 3D 3 2 0.00 1.700 1.900 0.300000 + + Pseudization used: troullier-martins + + &input + title='Al', + zed=13., + rel=1, + config='[Ne] 3s2 3p1 3d-1', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='Al.pbe-n-kjpaw_psl.1.0.0.UPF', + author='ADC', + lloc=-1, + rcloc=1.9, + which_augfun='PSQ', + rmatch_augfun_nc=.true., + nlcc=.true., + new_core_ps=.true., + rcore=1.8, + tm=.true. + / +6 +3S 1 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Giannozzi Generation date: 1988 +Info: Al LDA 3s2 3p1 VonBarth-Car (3s1 3p1 3d0 for l=2 local part) + 0 The Pseudo was generated with a Non-Relativistic Calculation + 0.00000000000E+00 Local Potential cutoff radius +nl pn l occ Rcut Rcut US E pseu +3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 +3P 0 1 1.00 0.00000000000 0.00000000000 0.00000000000 + + + + + 0 Version Number + Al Element + NC Norm - Conserving pseudopotential + F Nonlinear Core Correction + SLA PZ NOGX NOGC PZ Exchange-Correlation functional + 3.00000000000 Z valence + 0.00000000000 Total energy + 0.0000000 0.0000000 Suggested cutoff for wfc and rho + 1 Max angular momentum component + 171 Number of points in mesh + 2 2 Number of Wavefunctions, Number of Projectors + Wavefunctions nl l occ + 3S 0 2.00 + 3P 1 1.00 + + + + + + 1.40889529913E-03 1.49976123912E-03 1.59648752875E-03 1.69945212808E-03 + 1.80905737354E-03 1.92573155000E-03 2.04993056434E-03 2.18213972690E-03 + 2.32287564787E-03 2.47268825591E-03 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R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +As 33.00 5 3 -1012 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.80000 -0.54020 4 7 4.80000 +1 1.60000 -0.19630 4 8 6.00000 +2 1.80000 -1.50295 4 7 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 4.00000 +1 2 4.80000 +2 2 2.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 5.00000 1.40000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 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R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+3.0173504870E-06 2.9795405852E-06 2.9422047596E-06 2.9053370689E-06 +2.8689316407E-06 2.8329826756E-06 2.7974844473E-06 2.7624313013E-06 +2.7278176541E-06 2.6936379921E-06 2.6598868709E-06 2.6265589147E-06 +2.5936488147E-06 2.5611513291E-06 2.5290612817E-06 2.4973735611E-06 + + diff --git a/Pseudo/Ga.upf b/Pseudo/Ga.upf new file mode 100644 index 0000000..2a44ef5 --- /dev/null +++ b/Pseudo/Ga.upf @@ -0,0 +1,6253 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +Ga 31.00 5 3 -1012 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 6.00 +3 0 2.00 +3 1 6.00 +3 2 10.00 +4 0 2.00 +4 1 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.65000 -0.33700 4 8 4.40000 +1 1.75000 -0.10044 4 8 6.20000 +2 1.90000 -0.71320 4 9 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.60000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 3.00000 +1 2 3.00000 +2 2 2.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 5.00000 1.40000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 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+Author: +Generation date: +Pseudopotential type: NC +Element: H +Functional: SLA PZ NOGX NOGC +Suggested minimum cutoff for wavefunctions: 0. Ry +Suggested minimum cutoff for charge density: 0. 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5.620301481569999e-13 8.543791619550001e-14 +1.145729614230000e-14 1.344430462260000e-15 1.368602134210000e-16 1.197609703820000e-17 +8.920980633589998e-19 5.598294343110001e-20 2.927118810950000e-21 1.260237944650000e-22 +4.412132177660000e-24 1.239463351360001e-25 2.754481243859999e-27 4.769808194180000e-29 +6.333265278690003e-31 6.338407148000002e-33 4.695031649130002e-35 + + diff --git a/Pseudo/H.upf b/Pseudo/H.upf new file mode 100644 index 0000000..0eb31aa --- /dev/null +++ b/Pseudo/H.upf @@ -0,0 +1,2187 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 0.3100 +0.3200 0.3300 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1.9218005354E-06 1.8955063633E-06 1.8695715688E-06 +1.8439912476E-06 1.8187605619E-06 1.7938747399E-06 1.7693290745E-06 +1.7451189230E-06 1.7212397059E-06 1.6976869058E-06 1.6744560672E-06 +1.6515427949E-06 1.6289427539E-06 1.6066516680E-06 1.5846653181E-06 +1.5629795422E-06 1.5415902398E-06 1.5204933631E-06 1.4996849197E-06 +1.4791609715E-06 1.4589176342E-06 1.4389510762E-06 1.4192575182E-06 +1.3998332325E-06 1.3806745420E-06 1.3617778199E-06 1.3431394888E-06 +1.3247560197E-06 1.3066239304E-06 + + diff --git a/Pseudo/H_ONCV_PBE-1.2.upf b/Pseudo/H_ONCV_PBE-1.2.upf new file mode 100644 index 0000000..9444ae9 --- /dev/null +++ b/Pseudo/H_ONCV_PBE-1.2.upf @@ -0,0 +1,902 @@ + + + + H_ONCV_PBE-1.2.upf + + This pseudopotential file has been produced using the code + ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) + scalar-relativistic version 2.1.1, 03/26/2014 by D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + H 1.00 0 1 4 upf +# +# n l f energy (Ha) + 1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 0 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.13748 -0.23860 5 8 9.72141 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.49352 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.27464 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 + 0.0800 0.0900 0.1000 0.1100 0.1200 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PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +N 7.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 3.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.68291 4 8 8.80000 +1 1.35000 -0.26055 4 8 9.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+1,9804 @@ + + + Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869 + Author: Lorenzo Paulatto, modified by ADC + Generation date: 10Apr2014 + Pseudopotential type: PAW + Element: O + Functional: SLA PW PBX PBC + + Suggested minimum cutoff for wavefunctions: 47. Ry + Suggested minimum cutoff for charge density: 187. Ry + The Pseudo was generated with a Scalar-Relativistic Calculation + L component and cutoff radius for Local Potential: 2 1.3000 + Pseudopotential contains additional information for GIPAW reconstruction. + + Valence configuration: + nl pn l occ Rcut Rcut US E pseu + 2S 1 0 2.00 1.000 1.350 -1.761148 + 2P 2 1 4.00 1.000 1.350 -0.663753 + Generation configuration: + 2S 1 0 2.00 1.000 1.350 -1.761143 + 2S 1 0 0.00 1.000 1.350 0.050000 + 2P 2 1 4.00 1.000 1.350 -0.663747 + 2P 2 1 0.00 1.000 1.350 0.050000 + 3D 3 2 -2.00 1.300 1.300 0.150000 + + Pseudization used: troullier-martins + + &input + title='O', + zed=8, + rel=1, + config='[He] 2s2 2p4 3d-2', + iswitch=3, + dft='PBE' + / + &inputp + lpaw=.true., + pseudotype=3, + file_pseudopw='O.pbe-n-kjpaw_psl.0.1.UPF', + author='Lorenzo Paulatto, modified by ADC', + lloc=2, + which_augfun='BESSEL', + rmatch_augfun=1.20, + nlcc=.true., + new_core_ps=.true., + rcore=0.7, + tm=.true. + lgipaw_reconstruction=.true. + use_paw_as_gipaw=.true. + / 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D. R. Hamann + The code is available through a link at URL www.mat-simresearch.com. + Documentation with the package provides a full discription of the + input data below. + + + While it is not required under the terms of the GNU GPL, it is + suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) + in any publication using these pseudopotentials. + + + Copyright 2015 The Regents of the University of California + + This work is licensed under the Creative Commons Attribution-ShareAlike + 4.0 International License. To view a copy of this license, visit + http://creativecommons.org/licenses/by-sa/4.0/ or send a letter to + Creative Commons, PO Box 1866, Mountain View, CA 94042, USA. + + This pseudopotential is part of the Schlipf-Gygi norm-conserving + pseudopotential library. Its construction parameters were tuned to + reproduce materials of a training set with very high accuracy and + should be suitable as a general purpose pseudopotential to treat a + variety of different compounds. For details of the construction and + testing of the pseudopotential please refer to: + + M. Schlipf and F. Gygi, Computer Physics Communications (2015) + DOI: 10.1016/j.cpc.2015.05.011 + http://dx.doi.org/10.1016/j.cpc.2015.05.011 + http://www.quantum-simulation.org + + We kindly ask that you include this reference in all publications + associated to this pseudopotential. + + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile + O 8.00 1 2 4 upf +# +# n l f energy (Ha) + 1 0 2.00 + 2 0 2.00 + 2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax + 1 +# +# l, rc, ep, ncon, nbas, qcut + 0 1.29195 -0.88057 5 8 8.98916 + 1 1.47310 -0.33187 5 8 9.14990 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 + 4 5 0.90330 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl + 0 2 1.51851 + 1 2 1.53631 +# +# MODEL CORE CHARGE +# icmod, fcfact + 0 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh + -5.00 3.00 0.02 +# +# OUTPUT GRID +# rlmax, drl + 6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf + 0 +# nvcnf +# n l f + + + + + + + + + 0.0000 0.0100 0.0200 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3.43060235101E-03 + 3.47129042177E-03 3.50250167723E-03 3.52279917678E-03 3.53059805425E-03 + 3.52415257713E-03 3.50154230123E-03 3.46065710097E-03 3.39918112990E-03 + 3.31457562838E-03 3.20406044802E-03 3.06459428801E-03 2.89285359664E-03 + 2.68520991344E-03 2.43770588739E-03 2.14602943664E-03 1.80548656447E-03 + 1.41097221998E-03 9.56939491479E-04 4.37366956172E-04 -1.54275895424E-04 + -8.25065089604E-04 -1.58266061777E-03 -2.43534684638E-03 -3.39207486548E-03 + -4.46250685468E-03 -5.65706235488E-03 -6.98696637859E-03 -8.46429939991E-03 + -1.01020488464E-02 -1.19141622579E-02 -1.39156016086E-02 -1.61223987643E-02 + -1.85517115082E-02 -2.12218802263E-02 -2.41524840483E-02 -2.73643967713E-02 + -3.08798412437E-02 -3.47224419304E-02 -3.89172745085E-02 -4.34909118443E-02 + -4.84714648889E-02 -5.38886175839E-02 -5.97736541533E-02 -6.61594771585E-02 + -7.30806147917E-02 -8.05732149564E-02 -8.86750245437E-02 -9.74253506912E-02 + -1.06865002096E-01 -1.17036206806E-01 -1.27982503644E-01 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0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + + + 7 Number of nonzero Dij + 1 1 6.19112252363E-01 + 1 2 -9.33036934313E-01 + 2 2 -1.55260179791E+00 + 3 3 1.13153037581E+01 + 3 4 -1.51114788996E+01 + 4 4 1.95582363256E+01 + 5 5 3.51645904043E+01 + + + 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's + + 1 9.00000000000E-01 + 2 9.00000000000E-01 + 3 9.00000000000E-01 + 4 9.00000000000E-01 + 5 9.00000000000E-01 + + 1 1 0 i j (l(j)) + -2.67057092879E-01 Q_int + 0.00000000000E+00 -3.10813206843E-10 -1.26459531562E-09 -2.89432297608E-09 + -5.23429459007E-09 -8.32017904241E-09 -1.21890661659E-08 -1.68795190011E-08 + -2.24316279142E-08 -2.88870666372E-08 -3.62891502982E-08 -4.46828955112E-08 + -5.41150825977E-08 -6.46343200143E-08 -7.62911110631E-08 -8.91379229660E-08 + -1.03229258383E-07 -1.18621729465E-07 -1.35374134518E-07 -1.53547537390E-07 + -1.73205349652E-07 -1.94413415687E-07 -2.17240100786E-07 -2.41756382350E-07 + -2.68035944308E-07 -2.96155274869E-07 -3.26193767721E-07 -3.58233826790E-07 + -3.92360974693E-07 -4.28663965013E-07 -4.67234898521E-07 -5.08169343491E-07 + -5.51566460243E-07 -5.97529130072E-07 -6.46164088700E-07 -6.97582064430E-07 + -7.51897921136E-07 -8.09230806292E-07 -8.69704304185E-07 -9.33446594511E-07 + -1.00059061653E-06 -1.07127423899E-06 -1.14564043598E-06 -1.22383746900E-06 + -1.30601907535E-06 -1.39234466316E-06 -1.48297951324E-06 -1.57809498798E-06 + -1.67786874759E-06 -1.78248497391E-06 -1.89213460200E-06 -2.00701555988E-06 + -2.12733301665E-06 -2.25329963925E-06 -2.38513585823E-06 -2.52307014279E-06 + -2.66733928544E-06 -2.81818869657E-06 -2.97587270935E-06 -3.14065489523E-06 + -3.31280839051E-06 -3.49261623422E-06 -3.68037171790E-06 -3.87637874747E-06 + -4.08095221779E-06 -4.29441840025E-06 -4.51711534387E-06 -4.74939329044E-06 + -4.99161510400E-06 -5.24415671542E-06 -5.50740758237E-06 -5.78177116535E-06 + -6.06766542031E-06 -6.36552330837E-06 -6.67579332331E-06 -6.99894003747E-06 + -7.33544466654E-06 -7.68580565407E-06 -8.05053927631E-06 -8.43018026807E-06 + -8.82528247033E-06 -9.23641950041E-06 -9.66418544537E-06 -1.01091955796E-05 + -1.05720871073E-05 -1.10535199306E-05 -1.15541774448E-05 -1.20747673608E-05 + -1.26160225563E-05 -1.31787019563E-05 -1.37635914448E-05 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0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 + 0.00000000000E+00 + diff --git a/Pseudo/README.md b/Pseudo/README.md new file mode 100644 index 0000000..44c87cb --- /dev/null +++ b/Pseudo/README.md @@ -0,0 +1,30 @@ +## Pseudopotentials + +The pseudopotential files in this folder are soft, typically norm-conserving ones, chosen to allow the tutorials to be run quickly. They are not meant for production (publication) runs. Remember to test all pseudopotentials before use. + +Here is an incomplete list of pseudopotential libraries for QE (UPF format): + +| Acronym | Library | Link | +| --- | --- | --- | +| sssp | Standard Solid-State Pseudopotentials (mixed) | https://www.materialscloud.org/discover/sssp/table/efficiency | +| psl | pslibrary (USPP, PAW) | https://pseudopotentials.quantum-espresso.org/legacy_tables | +| gbrv | Garrity, Bennett, Rabe, Vanderbilt (USPP) | https://www.physics.rutgers.edu/gbrv/ | +| hgh | Hartwigesen-Goedecker-Hutter (NC) | https://pseudopotentials.quantum-espresso.org/legacy_tables/hartwigesen-goedecker-hutter-pp | +| fhi | FHI converted from Abinit (NC) | https://pseudopotentials.quantum-espresso.org/legacy_tables/fhi-pp-from-abinit-web-site | +| dojo | pseudo-dojo (NC, PAW) | https://www.pseudo-dojo.org | +| oncv | Optimized Norm-Conserving Vanderbilt (NC) | See sg15 | +| sg15 | Schlipf and Gygi ONCV (NC) | http://www.quantum-simulation.org/potentials/sg15_oncv/ | + + +| Acronym | Meaning | +| --- | --- | +| upf | universal pseudopotential format | +| nc | norm-conserving (NC) | +| uspp | ultrasoft pseudopotential | +| paw | projector augmented wave (PAW) | +| vbc | von Barth/Car (LDA) | +| vwn | Vosko-Wilk-Nusair (LDA) | +| rrkj | Rappe-Rabe-Kaxiras-Joannopoulos (NC) | +| rrkjus | Rappe-Rabe-Kaxiras-Joannopoulos (Ultrasoft) | +| kjpaw | Kresse-Joubert PAW | + diff --git a/README.md b/README.md index 7fb141e..313d69a 100644 --- a/README.md +++ b/README.md @@ -1,17 +1,18 @@ -# DFT_esercitazioni -Beginner tutorial for Density Functional Theory(DFT) calculation using [Quantum Espresso](https://www.quantum-espresso.org/)(QE)[1,2] +# DFT Tutorial +Beginner tutorial for Density Functional Theory (DFT) calculations using [Quantum Espresso](https://www.quantum-espresso.org/)(QE) [1,2]. ## Required packages -* A working version of QE needs to be installed/compiled and the executables needs to be located in the PATH environmental variable or specified manually in the variable BIN_DIR. -* A working version of gnuplot (>=5.0) (The exercises script will generate gnuplot file to plot the results. Other programs can also be used) -* A working version of XCrySDen, a program that can visualize input and output files of QE. +* A working version of QE (>=6.4) needs to be installed/compiled and the executables needs to be located in the PATH environmental variable or specified manually in the variable BIN_DIR. +* A working version of gnuplot (>=5.0) (Some scripts will generate gnuplot files to plot the results. Other programs can also be used) +* A working version of XCrySDen (http://www.xcrysden.org/), a program that can visualize input and output files of QE. +* A working version of avogadro (https://avogadro.cc/), a program for creating and viewing molecular structures ## Installing/Compiling QE * QE can be installed from repository for Debian based linux distros (e.g.: Ubuntu) by running the command ``` - sudo apt-get install quantum-espresso + % sudo apt-get install quantum-espresso ``` - PS: The max version of QE that can be installed this way is ... maybe 6.0 now + PS: The latest available version is shown at: https://packages.ubuntu.com/groovy/quantum-espresso (>6.5-1) * QE can be compiled from source: 1. Download the desired release version from the GitHub page "https://github.com/QEF/q-e/releases". @@ -19,39 +20,58 @@ Beginner tutorial for Density Functional Theory(DFT) calculation using [Quantum 3. From terminal run the commands ``` - ./configure --prefix=path for installation - make all - make install + % ./configure --prefix=path for installation + % make all + % make install ``` - NOTES: options for the configuration / use of external libraries for optimized executables is beyond the purpose of this tutorial. + NOTE: options for the configuration / use of external libraries for optimized executables is beyond the purpose of this tutorial. -## Exercises and their purpose/aim -### Bulk silicon (0_Si_bulk) - 1. Construct an input file for a choosen system and visualize it using xcrysden +## Downloading the exercises + +To download the exercise repository, run + ``` + git clone https://github.com/cdhogan/DFT-basics.git DFT-basics + cd DFT-basics + ``` +The repository can be updated by running + ``` + git pull + ``` +Alternatively, you can download a static copy by browsing to https://github.com/cdhogan/DFT-basics , click the green Code button and Download zip (unzip to extract) + +## Overview of exercises +### [Bulk silicon (0_Si_bulk)](0_Si_bulk) + 1. View an input file for a simple crystal and visualize it using xcrysden 2. Run a simple self-consistent calculation using pw.x - 3. Estimate the kinetic cutoff convergency + 3. Determine the convergence with respect to the kinetic energy cutoff and k-point mesh 4. Determine the theoretical lattice parameter 5. Calculate a charge density and visualize it using XCrySDen - 6. Generate a high-symmetry k-path using xcrysden and calculate a band structure - 7. Calculate the density of states(DOS) and optical properties(independent particle approximation) and show the convergence over the number of k_points and empty bands used -### Two-dimensional boron nitride (1_BN) - 1. How to use a supercell in order to run calculation for material that are not periodic in all directions. -### Graphene (2_Graphene) + 6. Generate a high-symmetry k-path using xcrysden and calculate a band structure using a non-self-consistent calculation + +### [Two-dimensional boron nitride (1_BN)](1_BN) + 1. How to use a supercell to simulate a material that is not periodic in all directions. + 2. Compute the vacuum level and work function. +### [Graphene (2_Graphene)](2_Graphene) 1. Run calculation for a metallic/semimetallic system -### Carbon monoxide (3_CO) +### [Carbon monoxide molecule (3_CO)](3_CO) 1. Run a relax calculation and visualize the output using xcrysden - 2. Run a calculaiton for a molecule (0D system) + 2. Run a calculation for a molecule (0D system) 3. Calculate the binding energy of a molecule 4. Visualize the HOMO and LUMO of a molecule (charge density for specific k-point and band) - 5. Use a Lennard-Jones like potential to fit the data 'E_tot' vs 'bond lenght' + 5. Use a Lennard-Jones like potential to fit the data 'E_tot' vs 'bond length' +### [Optical properties and DOS (DOS_Opt)](DOS_Opt) + 1. Calculated the DOS and optical properties for systems of differing dimensionality +### [Computing arbitary materials (4_Create)](4_Create) + 1. Set-up and calculate an arbitrary molecule + 2. Make use of modern databases and tools to calculate an arbitrary crystal ## Other folders * Docs: Contain additional tutorials in pdf format * Codes: Contain user-made code to analyze some of the data produced by QE - 1. boad.c (by Davide Grassano aka Crivella): Apply a gaussian broadening(to the *y_n* data) to a multicolumn file where the *1st* column represents the x data and the *2nd,3rd,...* columns represent the *y_1, y_2, ...* data. - 2. plot_pwbands.f90 (by ...) : ... + 1. broad.c (by Davide Grassano): Apply a gaussian broadening(to the *y_n* data) to a multicolumn file where the *1st* column represents the x data and the *2nd,3rd,...* columns represent the *y_1, y_2, ...* data. + 2. plot_pwbands.f90 (by C. Hogan): A code for generating plottable data from the pwscf output (obsolete) * Pseudo: Contain the pseudopotential required to perform the exercises