# Full relaxation cell+ion Anatase Volume

# General Setup
  System = Anatase              #Title
  PREC   = NORMAL               #Normal, Medium, High, Low
  ENCUT  = 400                  #kinetic energy cutoff in eV
  ISTART = 0                    #job : 0-new 1-cont 2-samecut
  ICHARG = 2                    #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 (SCF)
  NELM     = 60       # Max Number of Elec Self Cons Steps  
    NELMIN = 2        # Min Number of ESC steps
    NELMDL = 10       # Number of non-SC at the beginning  
  EDIFF    = 1.0E-05  # Stopping criteria for ESC
  LREAL    = .TRUE.   # Real space projection
  IALGO    = 48       # Electronic algorithm minimization
  VOSKOWN  = 1        # 1- uses VWN exact correlation
  ADDGRID  = .TRUE.   # Improve the grid accuracy

#Ionic Relaxation
  EDIFFG   = 1.0E-03   # Stopping criteria for ionic self cons steps
  NSW      = 25       # Max Number of ISC steps: 0- Single Point
  IBRION   = 2        # 2-Conjugated Gradient
  ISIF     = 3        # 3-cell+ion
  ADDGRID  = .TRUE.   # Improve the grid accuracy
  SIGMA    = 0.10     # Insulators/semiconductors=0.1  metals=0.05 
  ISMEAR   = 0        # Partial Occupancies for each Orbital
                      # -5 DOS, -2 from file, -1 Fermi Smear, 0 Gaussian Smear    
#PARALLELIZATION
 NPAR = 8                      
 NCORE = 8 
 LPLANE = .TRUE.
 LSCALU = .FALSE.
 NSIM = 4