general:            
  SYSTEM =  surf 
  ISTART =   2     # 0: new, 2: read WC
  ICHARG =   1     # 0: WC , 1: CHGCAR, 2: new
  GGA    =   PE    # PE: PBE
  ISPIN  =   1     # 
  
electronic steps:   
  ENCUT  = 450       
  EDIFF  =   1E-5   
  ISMEAR =   0      
  SIGMA  =   0.03   
  ALGO   =   Normal   
  LREAL  =   Auto     
  NELM   = 100     # 40
  NELMIN =   5     #  2
  NELMDL =  -7     # -5
  AMIX   =   0.10            
  BMIX   =   3.00            
  AMIN   =   0.01      
                      
ionic steps:       
  IBRION =   2         
  EDIFFG =  -3E-2  #
  POTIM  =   0.050 #                  
  NFREE  =   2     #
                   
dipole correction:  
  LDIPOL =   F      
# IDIPOL =   3                                                                                         
files to write:                                        
  LWAVE  =   T     # WAVECAR
  LCHARG =   T     # CHG / CHGCAR
  LVTOT  =   F     # LOCPOT
  LELF   =   F     # LELFCAR elec loc func
  PARCHG =   F     # PARCHG  part charge
  LAECHG =   F
  NWRITE =   0                                   
  ISYM   =   0 # simmetry off 

parallelization
  KPAR = 1 ; NPAR = 4 ; NBANDS = 2112 ;






NSW = 175