diff --git a/input/thermo/libraries/surfaceThermoPt111.py b/input/thermo/libraries/surfaceThermoPt111.py index 06bf8bff8a..b6fe8f7a37 100755 --- a/input/thermo/libraries/surfaceThermoPt111.py +++ b/input/thermo/libraries/surfaceThermoPt111.py @@ -136,11 +136,9 @@ 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')), + 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'), @@ -150,7 +148,9 @@ 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",