general:
  SYSTEM =   alloy-surf
  ISTART =   0     # 0: new, 2: read WC         
  ICHARG =   2     # 0: WC , 1: CHGCAR, 2: new  
  GGA    =  PE     # PE: PBE
  ISPIN  =   1     # No spin. To include if needed.

electronic steps:  
  ENCUT  = 450     # [eV] 
  EDIFF  =   1E-5  # [eV]
  ISMEAR =   0
  SIGMA  =   0.03  # [eV]
  ALGO   =   Fast
  LREAL  =   Auto
  NELM   = 100     # 40
  NELMIN =   5     # 2
  NELMDL =  -7     # 1 from the second run 
  AMIX   =   0.10  
  BMIX   =   3.00  
  AMIN   =   0.01

ionic steps:       
  IBRION =   1         
  EDIFFG =  -3E-2  #
  POTIM  =   0.150 #                  
  NFREE  =   2     #
  NSW    = 200     #

dipole correction:  
  LDIPOL =   T      
  IDIPOL =   3  

files to write:                                        
  LWAVE  =   F     # WAVECAR not printed. 
  LCHARG =   F     # CHG / CHGCAR not printed. To change for charge analysis
  LAECHG =   F     # Partial charge not printed. To change for bader charge analysis.
  NWRITE =   0

parallelization
KPAR = 1 ; NPAR = 12 ; NBANDS = 96 ;