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# SCF input for VASP
# Note that VASP uses the FIRST occurence of a keyword
# if single point calc, IBRION = -1, NSW = 0, and comment out ISIF
SYSTEM = Untitled (VASP)
PREC = High
IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
NSW = 100 #maximum number of ionic steps
ISIF = 2
# relaxIon cellShape cellVolume
#ISIF 0 yes no no not calclate stress tensor
#ISIF 2 yes no no calclate stress tensor
#ISIF 3 yes yes yes
#ISIF 7 no no no
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
13 entries across 13 versions & 1 rubygems