[Bug][LTS] sDFT in LTS seems to be unable #6994
Description
Describe the bug
I tried to perform the example in https://mcresearch.github.io/abacus-user-guide/abacus-sdft_cond.html on ABACUS LTS-3.10.1 and 3.9.0.17 (in S-A-I computer), and I found that the sdft calculation in LTS seems to be likely as ksdft calculation, where the stdout is:
ABACUS v3.10.1
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: unknown
Thu Mar 5 17:34:50 2026
MAKE THE DIR : OUT.Si/
RUNNING WITH DEVICE : GPU / Tesla V100-SXM2-32GB
UNIFORM GRID DIM : 24 * 24 * 24
UNIFORM GRID DIM(BIG) : 24 * 24 * 24
DONE(0.137705 SEC) : SETUP UNITCELL
DONE(0.149969 SEC) : SYMMETRY
DONE(0.191398 SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN KPOINTS PROCESSORS THREADS
1 35 4 32
---------------------------------------------------------
Use plane wave basis
---------------------------------------------------------
ELEMENT NATOM XC
Si 1
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.213524 SEC) : INIT PLANEWAVE
DONE(0.21431 SEC) : LOCAL POTENTIAL
DONE(0.218789 SEC) : NON-LOCAL POTENTIAL
MEMORY FOR PSI (MB) : 1.52161
DONE(0.2237 SEC) : INIT BASIS
-------------------------------------------
SELF-CONSISTENT :
-------------------------------------------
START CHARGE : atomic
DONE(0.288012 SEC) : INIT SCF
ITER ETOT/eV EDIFF/eV DRHO TIME/s
CG1 -1.50655389e+02 0.00000000e+00 1.4623e-03 2.16
CG2 -1.50704898e+02 -4.95090414e-02 6.5497e-04 2.09
CG3 -1.50705685e+02 -7.86735332e-04 6.2999e-06 1.99
CG4 -1.50707905e+02 -2.22018245e-03 1.5482e-06 2.05
CG5 -1.50707899e+02 6.37496759e-06 7.1915e-08 2.00
TIME STATISTICS
----------------------------------------------------------------------------------
CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
----------------------------------------------------------------------------------
total 10.62 17 0.62 100.00
Driver reading 0.10 1 0.10 0.98
Input_Conv Convert 0.09 1 0.09 0.86
Driver driver_line 10.52 1 10.52 99.02
UnitCell check_tau 0.00 1 0.00 0.00
PW_Basis_Sup setuptransform 0.01 1 0.01 0.08
PW_Basis_Sup distributeg 0.00 1 0.00 0.00
mymath heapsort 0.00 3 0.00 0.00
Charge_Mixing init_mixing 0.00 2 0.00 0.00
Symmetry analy_sys 0.01 1 0.01 0.12
PW_Basis_K setuptransform 0.02 1 0.02 0.21
PW_Basis_K distributeg 0.00 1 0.00 0.00
PW_Basis setup_struc_factor 0.00 1 0.00 0.00
ppcell_vl init_vloc 0.00 1 0.00 0.00
ppcell_vnl init 0.00 1 0.00 0.00
ppcell_vnl init_vnl 0.00 1 0.00 0.04
PSIInit prepare_init 0.00 1 0.00 0.04
psi_initializer_atomic initialize 0.00 1 0.00 0.00
psi_initializer_atomic initialize_only_once 0.00 1 0.00 0.00
psi_initializer_atomic cal_ovlp_pswfcjlq 0.00 1 0.00 0.04
Ions opt_ions 10.37 1 10.37 97.68
ESolver_SDFT_PW runner 10.37 1 10.37 97.68
ESolver_SDFT_PW before_scf 0.06 1 0.06 0.52
ESolver_KS_PW before_scf 0.06 1 0.06 0.52
H_Ewald_pw compute_ewald 0.00 1 0.00 0.00
Charge set_rho_core 0.00 1 0.00 0.00
Charge atomic_rho 0.00 2 0.00 0.00
PW_Basis_Sup recip2real 0.00 20 0.00 0.01
PW_Basis_Sup gathers_scatterp 0.00 20 0.00 0.00
Potential init_pot 0.00 1 0.00 0.00
Potential update_from_charge 0.00 6 0.00 0.01
Potential cal_fixed_v 0.00 2 0.00 0.00
PotLocal cal_fixed_v 0.00 2 0.00 0.00
Potential cal_v_eff 0.00 6 0.00 0.01
H_Hartree_pw v_hartree 0.00 6 0.00 0.01
PW_Basis_Sup real2recip 0.00 23 0.00 0.01
PW_Basis_Sup gatherp_scatters 0.00 23 0.00 0.00
PotXC cal_v_eff 0.00 6 0.00 0.00
XC_Functional v_xc 0.00 6 0.00 0.00
Potential interpolate_vrs 0.00 6 0.00 0.00
Symmetry rhog_symmetry 0.00 6 0.00 0.01
Symmetry group fft grids 0.00 6 0.00 0.00
PSIInit initialize_psi 0.05 1 0.05 0.45
Nonlocal getvnl 0.09 288 0.00 0.81
pp_cell_vnl getvnl 0.09 288 0.00 0.81
Structure_Factor get_sk 0.01 306 0.00 0.09
psi_initializer_atomic init_psig 0.00 18 0.00 0.03
psi_initializer random_t 0.03 9 0.00 0.26
psi_initializer_random random_t 0.03 9 0.00 0.26
DiagoIterAssist diagH_subspace 0.10 90 0.00 0.91
Operator hPsi 0.25 3503 0.00 2.35
Operator EkineticPW 0.03 25132 0.00 0.31
Operator VeffPW 3.13 25132 0.00 29.47
PW_Basis_K recip_to_real gpu 1.54 233842 0.00 14.53
PW_Basis_K real_to_recip gpu 1.33 231142 0.00 12.52
Operator NonlocalPW 5.29 25132 0.00 49.77
Nonlocal add_nonlocal_pp 0.10 25132 0.00 0.97
DiagoIterAssist diagH_LAPACK 0.05 90 0.00 0.49
ESolver_SDFT_PW hamilt2density 10.29 5 2.06 96.92
HSolverPW_SDFT solve 10.29 5 2.06 96.91
HSolverPW_SDFT solve_KS 0.82 90 0.01 7.77
DiagoCG diag_once 0.74 90 0.01 6.93
DiagoCG_New spsi_func 0.01 6826 0.00 0.10
DiagoCG_New hpsi_func 0.21 3413 0.00 1.99
Stochastic_Iter orthog 0.01 90 0.00 0.05
Stochastic_Iter checkemm 1.19 90 0.01 11.24
HamiltSdftPW hPsi_norm 8.17 21539 0.00 76.95
HamiltSdftPW hPsi 8.20 21629 0.00 77.25
Stochastic_Iter calPn 7.95 90 0.09 74.84
Stochastic_Iter itermu 0.10 5 0.02 0.91
Stochastic_Iter calne 0.10 118 0.00 0.90
Stochastic_Iter calHsqrtchi 0.01 5 0.00 0.08
Stochastic_Iter sum_stoeband 0.11 5 0.02 1.08
ElecStatePW_SDFT psiToRho 0.02 5 0.00 0.16
Charge rho_mpi 0.00 5 0.00 0.00
Charge reduce_diff_pools 0.00 10 0.00 0.00
Stochastic_Iter cal_storho 0.03 5 0.01 0.30
Charge_Mixing get_drho 0.00 5 0.00 0.00
Charge_Mixing inner_product_recip_rho 0.00 5 0.00 0.00
Charge mix_rho 0.00 4 0.00 0.00
Charge Broyden_mixing 0.00 4 0.00 0.00
Charge_Mixing inner_product_recip_hartree 0.00 12 0.00 0.00
ModuleIO write_rhog 0.02 1 0.02 0.20
ESolver_SDFT_PW after_scf 0.00 1 0.00 0.00
ESolver_KS_PW after_scf 0.00 1 0.00 0.00
ModuleIO write_istate_info 0.00 1 0.00 0.03
----------------------------------------------------------------------------------
START Time : Thu Mar 5 17:34:50 2026
FINISH Time : Thu Mar 5 17:35:01 2026
TOTAL Time : 11
SEE INFORMATION IN : OUT.Si/
and for 3.9.0.17, the stdout is normal and have sdft / conductiviti calculation part
ABACUS v3.9.0.17
Atomic-orbital Based Ab-initio Computation at UStc
Website: http://abacus.ustc.edu.cn/
Documentation: https://abacus.deepmodeling.com/
Repository: https://github.com/abacusmodeling/abacus-develop
https://github.com/deepmodeling/abacus-develop
Commit: unknown
Thu Mar 5 17:17:39 2026
MAKE THE DIR : OUT.Si/
RUNNING WITH DEVICE : CPU / AMD Ryzen 9 9950X3D 16-Core Processor (x1)
GPU / Tesla V100-SXM2-32GB (x4)
WARNING: some of potential function is set to zero cause of less than 1e-30.
UNIFORM GRID DIM : 24 * 24 * 24
UNIFORM GRID DIM(BIG): 24 * 24 * 24
DONE(0.142339 SEC) : SETUP UNITCELL
DONE(0.154394 SEC) : SYMMETRY
DONE(0.193918 SEC) : INIT K-POINTS
---------------------------------------------------------
Self-consistent calculations for electrons
---------------------------------------------------------
SPIN KPOINTS PROCESSORS THREADS
1 35 4 32
---------------------------------------------------------
Use plane wave basis
---------------------------------------------------------
ELEMENT NATOM XC
Si 1
---------------------------------------------------------
Initial plane wave basis and FFT box
---------------------------------------------------------
DONE(0.206685 SEC) : INIT PLANEWAVE
DONE(0.214559 SEC) : LOCAL POTENTIAL
DONE(0.219084 SEC) : NON-LOCAL POTENTIAL
MEMORY FOR PSI (MB) : 1.52161
DONE(0.223747 SEC) : INIT BASIS
================================================================
SELF-CONSISTENT:
================================================================
START CHARGE : atomic
DONE(0.292507 SEC) : INIT SCF
ITER ETOT/eV EDIFF/eV DRHO TIME/s
CG1 -1.50655389e+02 0.00000000e+00 1.4623e-03 2.18
CG2 -1.50704898e+02 -4.95090414e-02 6.5497e-04 2.11
CG3 -1.50705685e+02 -7.86735332e-04 6.2999e-06 2.01
CG4 -1.50707905e+02 -2.22018245e-03 1.5482e-06 2.07
CG5 -1.50707899e+02 6.37496793e-06 7.1915e-08 2.03
set cond_dtbatch to 68
set N order of Chebyshev for KG as 106
Calculating conductivity....
nw: 1000 ; dw: 0.02 eV
nt: 4862 ; dt: 0.1 a.u.(ry^-1)
Emin_KS(2): 13.7132 eV; Emax: 559.015 eV; Recommended max dt: 0.151224 a.u.
ik=0: (Time left 868.962 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(2): 10.045 eV; Emax: 559.015 eV; Recommended max dt: 0.150249 a.u.
ik=1: (Time left 818.104 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 14.6968 eV; Emax: 559.015 eV; Recommended max dt: 0.151487 a.u.
ik=2: (Time left 766.753 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 15.7625 eV; Emax: 559.015 eV; Recommended max dt: 0.151774 a.u.
ik=3: (Time left 719.536 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 16.4634 eV; Emax: 559.015 eV; Recommended max dt: 0.151963 a.u.
ik=4: (Time left 675.99 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(2): 9.85501 eV; Emax: 559.015 eV; Recommended max dt: 0.150199 a.u.
ik=5: (Time left 626.816 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 11.2589 eV; Emax: 559.015 eV; Recommended max dt: 0.15057 a.u.
ik=6: (Time left 577.394 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 12.3675 eV; Emax: 559.015 eV; Recommended max dt: 0.150865 a.u.
ik=7: (Time left 530.201 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 13.1052 eV; Emax: 559.015 eV; Recommended max dt: 0.151061 a.u.
ik=8: (Time left 479.333 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(2): 6.85565 eV; Emax: 559.015 eV; Recommended max dt: 0.149411 a.u.
ik=9: (Time left 432.633 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 8.82517 eV; Emax: 559.015 eV; Recommended max dt: 0.149927 a.u.
ik=10: (Time left 383.296 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 9.65895 eV; Emax: 559.015 eV; Recommended max dt: 0.150147 a.u.
ik=11: (Time left 335.664 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(4): 11.9317 eV; Emax: 559.015 eV; Recommended max dt: 0.150749 a.u.
ik=12: (Time left 286.509 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(4): 10.4567 eV; Emax: 559.015 eV; Recommended max dt: 0.150358 a.u.
ik=13: (Time left 238.615 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(4): 9.01008 eV; Emax: 559.015 eV; Recommended max dt: 0.149976 a.u.
ik=14: (Time left 190.774 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(2): 10.1159 eV; Emax: 559.015 eV; Recommended max dt: 0.150268 a.u.
ik=15: (Time left 144.15 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 10.8631 eV; Emax: 559.015 eV; Recommended max dt: 0.150465 a.u.
ik=16: (Time left 95.557 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
Emin_KS(3): 11.9151 eV; Emax: 559.015 eV; Recommended max dt: 0.150744 a.u.
ik=17: (Time left 47.309 s)
nt:
68 136 204 272 340 408 476 544 612 680
748 816 884 952 1020 1088 1156 1224 1292 1360
1428 1496 1564 1632 1700 1768 1836 1904 1972 2040
2108 2176 2244 2312 2380 2448 2516 2584 2652 2720
2788 2856 2924 2992 3060 3128 3196 3264 3332 3400
3468 3536 3604 3672 3740 3808 3876 3944 4012 4080
4148 4216 4284 4352 4420 4488 4556 4624 4692 4760
4828
DC electrical conductivity: 299615 Sm^-1
Thermal conductivity: 319.422 W(mK)^-1
Lorenz number: 1.5155 k_B^2/e^2
TIME STATISTICS
-----------------------------------------------------------------
CLASS_NAME NAME TIME/s CALLS AVG/s PER/%
-----------------------------------------------------------------
total 884.93 17 52.05 100.00
Driver atomic_world 884.93 1 884.93 100.00
Relax_Driver relax_driver 10.46 1 10.46 1.18
ESolver_KS runner 10.46 1 10.46 1.18
Operator veff_pw 236.87 944385 0.00 26.77
PW_Basis_K recip_to_real gpu 115.25 18226419 0.00 13.02
PW_Basis_K real_to_recip gpu 100.26 18223719 0.00 11.33
Operator nonlocal_pw 420.11 944385 0.00 47.47
ESolver_SDFT_PW hamilt2rho 10.39 5 2.08 1.17
HSolverPW_SDFT solve 10.38 5 2.08 1.17
HamiltSdftPW hPsi_norm 401.87 590800 0.00 45.41
HamiltSdftPW hPsi 658.01 940882 0.00 74.36
Sto_EleCond sKG 871.93 1 871.93 98.53
Sto_EleCond kloop 871.83 1 871.83 98.52
Operator Velocity 83.50 350028 0.00 9.44
Sto_EleCond evolution 413.41 87498 0.00 46.72
Sto_EleCond cal_jmatrix 431.76 174996 0.00 48.79
sKG bands_gather 61.80 349992 0.00 6.98
Sto_EleCond ddot_real 23.23 87498 0.00 2.62
-----------------------------------------------------------------
START Time : Thu Mar 5 17:17:39 2026
FINISH Time : Thu Mar 5 17:32:24 2026
TOTAL Time : 885
SEE INFORMATION IN : OUT.Si/
Expected behavior
sDFT should be usable in ABACUS LTS
To Reproduce
re-run the same example under different ABACUS version. sDFT seems to be usable in GPU platform so GPU / CPU should have no effect on this problem.
Environment
No response
Additional Context
No response
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