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 
  MAGMOM =  36*2.22 4*0.0
                
electronic steps:
  ENCUT  = 450       
  EDIFF  =   1E-5   
  ISMEAR =   0      
  SIGMA  =   0.03  
  ALGO   =   Fast  
  LREAL  =   Auto    
  NELM   =  50     # 40
  NELMIN =   5     #  2
  NELMDL =  -7     # -5

ionic steps:       
  IBRION =   1     # 
  NFREE  =   2     # Use for IBRION=1.OR.2 (memory.OR.SD-steps)
  POTIM  =   0.150 # [Ų/eV] IBRION=3 & C-H-O: 0.017
  EDIFFG =  -0.030 # [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 = 12 ; NBANDS = 240 ;

van der Waals:                                              
  LVDW   =   T                                              
  VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75     
# Parameters:  Fe     O     C     O     H  
  VDW_C6 =    2.600 0.700 1.750 0.700 0.140
  VDW_R0 =    1.400 1.342 1.452 1.342 1.001

NSW = 200