general:            
  SYSTEM = alloy-relax
  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-4   
  ISMEAR =   0      
  SIGMA  =   0.03   
  ALGO   =   Fast   
  LREAL  =   Auto     
  NELM   =  60     # 40
  NELMIN =   7     #  2
  NELMDL =  -7     # -5
  AMIX   =   0.10            
  BMIX   =   3.01            
  AMIN   =   0.01      
                      
ionic steps:       
  IBRION =   2         
  EDIFFG =  -0.030 #
  NSW    =   5     #                              
  POTIM  =   0.150 #                  
  NFREE  =   2     #
                     
dipole correction:  
  LDIPOL =   T      
  IDIPOL =   3       
                             
parallelization:     
  NPAR   =  12 ; NSIM   = 11 ; NBANDS = 264 
                                                     
files to write:                                        
  LWAVE  =   F     # WAVECAR
  LCHARG =   F     # CHG / CHGCAR
  LVTOT  =   F     # LOCPOT
  LELF   =   F     # LELFCAR elec loc func
  PARCHG =   F     # PARCHG  part charge
  NWRITE =   0      
                             
van der Waals:                                              
  LVDW   =   T                                              
  VDW_VERSION= 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75     
# Parameters:  Ir    Rh     C     H     O  
  VDW_C6 =    6.163 4.364 1.750 0.140 0.700
  VDW_R0 =    1.698 1.677 1.452 1.001 1.342