general: 
  SYSTEM =   Surface-relaxation
  ISTART =   0     # 0: new, 2: read WC
  ICHARG =   2     # 0: WC , 1: CHGCAR, 2: new
  GGA    =   PE    # PE: PBE
  ISPIN  =   2 
                
electronic steps:
  ENCUT  = 450       
  EDIFF  =   1E-6   
  ISMEAR =   0      
  SIGMA  =   0.03  
  ALGO   =   Fast  
  LREAL  =   Auto    
  NELM   =  60     # 40
  NELMIN =   5     #  2
  NELMDL =  -7     # -5

ionic steps:       
  IBRION =   2     # 
  NFREE  =   2     # Use for IBRION=1.OR.2 (memory.OR.SD-steps)
  POTIM  =   0.250 # [Ų/eV] IBRION=3 & C-H-O: 0.017
  EDIFFG =  -0.005 # [eV/Å ] relaxation: -0.015; neb: -0.050
                     
dipole correction:
  LDIPOL =   T
  IDIPOL =   3                                   
                                                     
files to write:                                        
  LWAVE  =   F     # WAVECAR
  LCHARG =   T     # CHG / CHGCAR
  LAECHG =   T
  NWRITE =   0     # Verbosity
                             
parallelization
  KPAR = 1 ; NPAR = 48 ; NBANDS = 384 ;
van der Waals:                                               
  LVDW   =   T                                               
  VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75      
# Parameters:  Al  Ni     C     H     C     O  
  VDW_C6 =    10.79 2.683 1.750 0.140 1.750 0.700
  VDW_R0 =    1.716 1.543 1.452 1.001 1.452 1.342

NSW = 100