Sha256: 60160269dddf582f7e67ff72c03967679fd91244ce235b5b625bfeaee8c145e2
Contents?: true
Size: 713 Bytes
Versions: 65
Compression:
Stored size: 713 Bytes
Contents
# SCF input for VASP
SYSTEM = Untitled (VASP)
PREC = High
IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
NSW = 3 #maximum number of ionic steps
ISIF = 2
ENCUT = 400
NELM = 60 #maximum number of electronic steps
NELMIN = 2 #minimum number of electronic steps
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 1 #1:non spin polarized, 2:spin polarized
INIWAV = 1
ISTART = 1
ICHARG = 1
LWAVE = .TRUE.
LCHARG = .TRUE.
ISMEAR = 0
SIGMA = 0.1
IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
#LREAL = .FALSE.
LREAL = Auto #fast & not accurate
NGX = 36
NGY = 36
NGZ = 42
Version data entries
65 entries across 13 versions & 1 rubygems