Contents

# SCF input for VASP

SYSTEM = Untitled (VASP)
  ISIF   = 2
    PREC = High
  IBRION = 2     #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
     NSW = 0      #maximum number of ionic steps
   ENCUT = 500
    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

4 entries across 1 versions & 1 rubygems

Version	Path
vasputils-0.0.12	test/conditionanalyzer/00/encut500_k444/INCAR
vasputils-0.0.12	test/conditionanalyzer/00/encut500_k555/INCAR
vasputils-0.0.12	test/conditionanalyzer/mixed_conditions/orthorhombic/INCAR
vasputils-0.0.12	test/conditionanalyzer/mixed_conditions/tetragonal/INCAR