From 11114b909a49c159582d97ffec7f93fd608b17bd Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Thu, 1 May 2025 11:51:22 -0400 Subject: [PATCH 1/2] updated XOH NASA7 polynomials --- input/thermo/libraries/surfaceThermoPt111.py | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/input/thermo/libraries/surfaceThermoPt111.py b/input/thermo/libraries/surfaceThermoPt111.py index 06bf8bff8a..aee3cef903 100755 --- a/input/thermo/libraries/surfaceThermoPt111.py +++ b/input/thermo/libraries/surfaceThermoPt111.py @@ -136,12 +136,6 @@ 3 H u0 p0 c0 {2,S} """, thermo=NASA( - polynomials=[ - NASAPolynomial(coeffs=[1.42359828E+00, 1.57830409E-02, -2.91659307E-05, 2.50432531E-08, -8.04088046E-12, - -1.89993029E+04, -3.15230478E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), - NASAPolynomial(coeffs=[5.03574444E+00, -1.34422013E-03, 2.25915779E-06, -1.08547653E-09, 1.77875516E-13, - -1.96344169E+04, -2.00345222E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), - ], Tmin=(298.0, 'K'), Tmax=(2000.0, 'K'), ), @@ -150,7 +144,9 @@ using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', - fmax=2.5e-2. DFT binding energy: -1.628 eV. + fmax=2.5e-2. + + Updated by Matt and Kirk --> DFT binding energy: -1.763 eV """, metal="Pt", facet="111", From 5753b83346301e343b76806e42530468afe1d0fb Mon Sep 17 00:00:00 2001 From: Kirk Badger Date: Thu, 1 May 2025 12:01:11 -0400 Subject: [PATCH 2/2] oops, forgot to actually add the polynomials --- input/thermo/libraries/surfaceThermoPt111.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/input/thermo/libraries/surfaceThermoPt111.py b/input/thermo/libraries/surfaceThermoPt111.py index aee3cef903..b6fe8f7a37 100755 --- a/input/thermo/libraries/surfaceThermoPt111.py +++ b/input/thermo/libraries/surfaceThermoPt111.py @@ -136,6 +136,10 @@ 3 H u0 p0 c0 {2,S} """, thermo=NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.89854677E-01, 1.15607144E-02, -1.81720617E-05, 1.40194832E-08, -4.13411839E-12, -2.04286332E+04, 2.12906671E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[3.95940025E+00, -1.65986909E-03, 2.83126775E-06, -1.40393759E-09, 2.37010808E-13, -2.11073675E+04, -1.36888773E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], Tmin=(298.0, 'K'), Tmax=(2000.0, 'K'), ),