add-mp-corrections

references/OMatCompatibility.yaml

@@ -1,80 +0,0 @@
-Name: OMat
-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: 1.0
-      Cr: -1.933
-      Mn: -1.734
-      Fe: -2.924
-      Co: -2.207
-      Ni: -2.72
-      W: 1.0
-      Mo: -3.019
-    F:
-      V: 1.0
-      Cr: -1.933
-      Mn: -1.734
-      Fe: -2.924
-      Co: -2.207
-      Ni: -2.72
-      W: 1.0
-      Mo: -3.019
-  CompositionCorrections:
-    # Composition-based corrections applied to any compound containing
-    # these species as anions
-    oxide: -0.638
-    peroxide: -0.442
-    superoxide: -0.152
-    S: -0.501
-    F: -0.489
-    Cl: -0.436
-    Br: -0.368
-    I: -0.119
-    N: -0.248
-    Se: -0.474
-    Si: -0.39
-    Sb: -0.194
-    Te: -0.393
-    H: -0.11
-    ozonide: 0
-Uncertainties:
-  # Uncertainties corresponding to each energy correction (eV/atom)
-  GGAUMixingCorrections:
-    O:
-      V: .inf
-      Cr: .inf
-      Mn: .inf
-      Fe: .inf
-      Co: .inf
-      Ni: .inf
-      W: .inf
-      Mo: .inf
-    F:
-      V: .inf
-      Cr: .inf
-      Mn: .inf
-      Fe: .inf
-      Co: .inf
-      Ni: .inf
-      W: .inf
-      Mo: .inf
-  CompositionCorrections:
-    oxide: .inf
-    peroxide: .inf
-    superoxide: .inf
-    S: .inf
-    F: .inf
-    Cl: .inf
-    Br: .inf
-    I: .inf
-    N: .inf
-    Se: .inf
-    Si: .inf
-    Sb: .inf
-    Te: .inf
-    H: .inf
-    ozonide: 0