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Add missing MPSCANRelaxSet.yaml parameters and alphabetize #3615

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merged 4 commits into from
Feb 16, 2024
Merged

Add missing MPSCANRelaxSet.yaml parameters and alphabetize #3615

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0fe812a
Add missing r2scan parameters
Andrew-S-Rosen Feb 9, 2024
d0ec277
fix
Andrew-S-Rosen Feb 9, 2024
ab589e9
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Andrew-S-Rosen Feb 16, 2024
76c56ac
Merge branch 'master' into r2scanparams
Andrew-S-Rosen Feb 16, 2024
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17 changes: 10 additions & 7 deletions pymatgen/io/vasp/MPSCANRelaxSet.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -10,20 +10,23 @@ INCAR:
ENCUT: 680
IBRION: 2
ISIF: 3
ISMEAR: 0 # included to have some reasonable default
ISPIN: 2
LORBIT: 11
KSPACING: 0.22 # included to have some reasonable default
LAECHG: True
LASPH: True
LREAL: Auto
LCHARG: True
LELF: False # LELF = True restricts calculation to KPAR = 1
LMIXTAU: True
LCHARG: True # write CHGCAR
LAECHG: True # write AECCAR
LELF: False # don't write ELFCAR, restricts calculation to KPAR = 1
LWAVE: False # Don't write WAVECAR
LVTOT: True # write LOCPOT
LORBIT: 11
LREAL: Auto
LVTOT: True
LWAVE: False
METAGGA: R2SCAN
NELM: 200
NSW: 99
PREC: Accurate
SIGMA: 0.05 # included to have some reasonable default
POTCAR_FUNCTIONAL: PBE_54
POTCAR:
Ac: Ac
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2 changes: 1 addition & 1 deletion tests/io/vasp/test_sets.py
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Original file line number Diff line number Diff line change
Expand Up @@ -115,7 +115,7 @@ def test_sets_changed(self):
"MPAbsorptionSet.yaml": "5931e1cb3cf8ba809b3d4f4a5960d728c682adf1",
"MPHSERelaxSet.yaml": "0d0d96a620461071cfd416ec9d5d6a8d2dfd0855",
"MPRelaxSet.yaml": "f2949cdc5dc8cd0bee6d39a5df0d6a6b7c144821",
"MPSCANRelaxSet.yaml": "2d31ee637cb5d4d96f2e0aba3772a52cbcceb348",
"MPSCANRelaxSet.yaml": "167668225129002b49dc3550c04659869b9b9e47",
"MVLGWSet.yaml": "104ae93c3b3be19a13b0ee46ebdd0f40ceb96597",
"MVLRelax52Set.yaml": "4cfc6b1bd0548e45da3bde4a9c65b3249da13ecd",
"PBE54Base.yaml": "ec317781a7f344beb54c17a228db790c0eb49282",
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