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set LELF: False in MPSCANRelaxSet.yaml (was set by mistake according to
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janosh committed Aug 7, 2023
1 parent a850e69 commit 1fa96f8
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -7,7 +7,7 @@ height="70">
</h1>

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10 changes: 5 additions & 5 deletions pymatgen/io/vasp/MPSCANRelaxSet.yaml
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Expand Up @@ -15,11 +15,11 @@ INCAR:
LASPH: True
LREAL: Auto
LMIXTAU: True
LCHARG: True # Output CHGCAR
LAECHG: True # Output AECCAR
LELF: True # Output ELFCAR
LWAVE: False # Don't output WAVECAR
LVTOT: True # Output LOCPOT
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
METAGGA: R2SCAN
NELM: 200
NSW: 99
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2 changes: 1 addition & 1 deletion tests/io/vasp/test_sets.py
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Expand Up @@ -107,7 +107,7 @@ def test_sets_changed(self):
"MVLRelax52Set.yaml": "4cfc6b1bd0548e45da3bde4a9c65b3249da13ecd",
"MPHSERelaxSet.yaml": "0d0d96a620461071cfd416ec9d5d6a8d2dfd0855",
"VASPIncarBase.yaml": "19762515f8deefb970f2968fca48a0d67f7964d4",
"MPSCANRelaxSet.yaml": "6bdda39a8802166ed5407916dc217b138b3602e9",
"MPSCANRelaxSet.yaml": "2d31ee637cb5d4d96f2e0aba3772a52cbcceb348",
"MPRelaxSet.yaml": "f2949cdc5dc8cd0bee6d39a5df0d6a6b7c144821",
"MITRelaxSet.yaml": "1a0970f8cad9417ec810f7ab349dc854eaa67010",
"vdW_parameters.yaml": "04bb09bb563d159565bcceac6a11e8bdf0152b79",
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