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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
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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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