# Input para VASP

#general:
  System = Anatase              #Title
  PREC   = NORMAL               #Normal, Medium, High, Low
  ENCUT  = 400                  #kinetic energy cutoff in eV
  ISTART = 1                    #job : 0-new 1-cont 2-samecut
  ICHARG = 11                    #charge: 1-file 2-atom 10-const
  LWAVE  = .FALSE.              #TRUE-WAVECAR is written
  LCHARG = .TRUE.               #TRUE-CHGCAR is written
  ISPIN  = 1                    #spin polarized: 1-NO 2-YES

#Electronic Relaxation 1
  NELM   = 160; NELMIN= 2; NELMDL= 10    #number of ELM steps 
  EDIFF  = 1.0E-04              #stopping-criterion for ELM
  LREAL  = .TRUE.               #real-space projection
  IALGO  = 48                   #Normal-blocked Davidson
  VOSKOWN = 1                    #1-use VWN for exact correlation
  ADDGRID = .FALSE.              #Improve grid accuracy to calculate  
    
#Ionic relaxation
  EDIFFG = -1.0E-03             #stopping-criterion for IOM
  NSW    = 0                    #number of steps for IOM
  IBRION = -1                   #ionic relax: 0-MD 1-quasi-New 2-CG
  ISIF   = 2                    #stress and relaxation 2-relax ionic 3-relax ionic and cell 

#DOS related values:
  RWIGS  = 1.217 0.820
  ISMEAR = 0; SIGMA = 0.10     #broadening in eV -4-tet -1-fermi 0-gaus, -5=DOS and 0=Optimization
  LORBIT = 11

#PARALLELIZATION
 NPAR = 1                     #1=Parallelization for plane wave, >1 parallel for bands, NPAR=nodes=cores
 NCORE = 1
 LPLANE = .TRUE.
 LSCALU = .FALSE.
 NSIM = 4