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MP2020Compatibility.yaml
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MP2020Compatibility.yaml
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Name: MP2020
Corrections:
# Energy corrections in eV/atom
GGAUMixingCorrections:
# Composition-based corrections applied to transition metal oxides
# and fluorides to make GGA and GGA+U energies compatible
# when compat_type = "Advanced" (default)
O:
V: -1.7
Cr: -1.999
Mn: -1.668
Fe: -2.256
Co: -1.638
Ni: -2.541
W: -4.438
Mo: -3.202
F:
V: -1.7
Cr: -1.999
Mn: -1.668
Fe: -2.256
Co: -1.638
Ni: -2.541
W: -4.438
Mo: -3.202
CompositionCorrections:
# Composition-based corrections applied to any compound containing
# these species as anions
oxide: -0.687
peroxide: -0.465
superoxide: -0.161
S: -0.503
F: -0.462
Cl: -0.614
Br: -0.534
I: -0.379
N: -0.361
Se: -0.472
Si: 0.071
Sb: -0.192
Te: -0.422
H: -0.179
ozonide: 0
Uncertainties:
# Uncertainties corresponding to each energy correction (eV/atom)
GGAUMixingCorrections:
O:
V: 0.0064
Cr: 0.0108
Mn: 0.0053
Fe: 0.0101
Co: 0.006
Ni: 0.0107
W: 0.0253
Mo: 0.0089
F:
V: 0.0064
Cr: 0.0108
Mn: 0.0053
Fe: 0.0101
Co: 0.006
Ni: 0.0107
W: 0.0253
Mo: 0.0089
CompositionCorrections:
oxide: 0.002
peroxide: 0.0172
superoxide: 0.0075
S: 0.0093
F: 0.0026
Cl: 0.0018
Br: 0.0026
I: 0.0055
N: 0.0093
Se: 0.0341
Si: 0.0165
Sb: 0.0089
Te: 0.0262
H: 0.0013
ozonide: 0