# 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 = 2      #maximum number of ionic steps
    ISIF = 3
        #         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