Upload OMatCompatibility.yaml
#7
by
lbluque
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references/OMatCompatibility.yaml
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| 1 |
+
Name: OMat
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| 2 |
+
Corrections:
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| 3 |
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# Energy corrections in eV/atom
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GGAUMixingCorrections:
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# Composition-based corrections applied to transition metal oxides
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# and fluorides to make GGA and GGA+U energies compatible
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# when compat_type = "Advanced" (default)
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O:
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V: 1.0
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Cr: -1.933
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| 11 |
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Mn: -1.734
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Fe: -2.924
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Co: -2.207
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Ni: -2.72
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W: 1.0
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Mo: -3.019
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F:
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V: 1.0
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Cr: -1.933
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Mn: -1.734
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Fe: -2.924
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Co: -2.207
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Ni: -2.72
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W: 1.0
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Mo: -3.019
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CompositionCorrections:
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# Composition-based corrections applied to any compound containing
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# these species as anions
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oxide: -0.638
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peroxide: -0.442
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superoxide: -0.152
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S: -0.501
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F: -0.489
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Cl: -0.436
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Br: -0.368
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I: -0.119
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N: -0.248
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Se: -0.474
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Si: -0.39
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Sb: -0.194
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Te: -0.393
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| 42 |
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H: -0.11
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ozonide: 0
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+
Uncertainties:
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# Uncertainties corresponding to each energy correction (eV/atom)
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+
GGAUMixingCorrections:
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+
O:
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+
V: .inf
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Cr: .inf
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+
Mn: .inf
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| 51 |
+
Fe: .inf
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| 52 |
+
Co: .inf
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| 53 |
+
Ni: .inf
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| 54 |
+
W: .inf
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+
Mo: .inf
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+
F:
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V: .inf
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| 58 |
+
Cr: .inf
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| 59 |
+
Mn: .inf
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| 60 |
+
Fe: .inf
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| 61 |
+
Co: .inf
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| 62 |
+
Ni: .inf
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| 63 |
+
W: .inf
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| 64 |
+
Mo: .inf
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| 65 |
+
CompositionCorrections:
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| 66 |
+
oxide: .inf
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| 67 |
+
peroxide: .inf
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| 68 |
+
superoxide: .inf
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| 69 |
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S: .inf
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| 70 |
+
F: .inf
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| 71 |
+
Cl: .inf
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| 72 |
+
Br: .inf
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| 73 |
+
I: .inf
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| 74 |
+
N: .inf
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| 75 |
+
Se: .inf
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| 76 |
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Si: .inf
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| 77 |
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Sb: .inf
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| 78 |
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Te: .inf
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| 79 |
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H: .inf
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ozonide: 0
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