Sha256: 371c47162589eaaaddafa3018f18d44d6dc01d3fa94a2fe0e045023e3ee54bc8

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Size: 711 Bytes

Versions: 14

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Stored size: 711 Bytes

Contents

# SCF input for VASP

SYSTEM = Untitled (VASP)
    PREC = High
  IBRION = 2        #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
     NSW = 0      #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

14 entries across 13 versions & 1 rubygems

Version Path
vasputils-0.0.12 test/incar/INCAR.01
vasputils-0.0.11 test/incar/INCAR.01
vasputils-0.0.10 test/incar/INCAR.01
vasputils-0.0.9 test/incar/INCAR.01
vasputils-0.0.8 test/incar/INCAR.01
vasputils-0.0.7 test/incar/INCAR.01
vasputils-0.0.6 test/incar/INCAR.01
vasputils-0.0.5 test/incar/INCAR.01
vasputils-0.0.4 test/incar/INCAR.01
vasputils-0.0.3 test/incar/INCAR.01
vasputils-0.0.2 test/incar/INCAR.01
vasputils-0.0.1 test/incar/INCAR.01
vasputils-0.0.0 test/incar/INCAR.01
vasputils-0.0.0 test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR