general:            
  SYSTEM =  surf 
  ISTART =   0     # 0: new, 2: read WC
  ICHARG =   2     # 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 =   1         
  EDIFFG =  -3E-2  #
  POTIM  =   0.150 #                  
  NFREE  =   2     #
                   
dipole correction:  
  LDIPOL =   T      
  IDIPOL =   3     
                                                                                    
files to write:                                        
  LWAVE  =   F     # WAVECAR
  LCHARG =   F     # CHG / CHGCAR
  LVTOT  =   F     # LOCPOT
  LELF   =   F     # LELFCAR elec loc func
  PARCHG =   F     # PARCHG  part charge
  LAECHG =   F
  NWRITE =   0       

van der Waals:                                              
  LVDW   =   T                                              
  VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75     
# Parameters:  Cu     O     C     O     H  
  VDW_C6 =    2.740 0.700 1.750 0.700 0.140
  VDW_R0 =    1.562 1.342 1.452 1.342 1.001
parallelization
  KPAR = 1 ; NPAR = 24 ; NSIM = 1 ; NBANDS = 2688 ;




NSW = 100