general:               
  SYSTEM = Ru_H_O    
# ISTART =   2     # 0: new, 2: read WC
# ICHARG =   0     # 0: WC , 1: CHGCAR, 2: new
  GGA    =  PE     # PE: PBE
                     
electronic steps:     
  ENCUT  = 400     # [eV] normal:450; soft:285
  EDIFF  =   1E-6  # [eV]
  ISMEAR =   0       
  SIGMA  =   0.05  # [eV]
  ALGO   = Fast       
  LREAL  = Auto      
  NELM   = 200     # 40
  NELMIN =   5     #  2
  NELMDL =  -9     # -5
  MAXMIX =  45     #  IWAVPR =  12 test without this flag: calc 12
  AMIX   =   0.10  ;  BMIX   =   3.00  ;  AMIN   =   0.01
                          
b.o. molecular dynamics:
  IBRION =   0       
  POTIM  =   1.00  # step =  1 fs
  NSW  = 11000     # run  = 11 ps
  SMASS  =   0     # thermal bath NVT
  TEBEG  = 300     # initial temperature
  TEEND  = 300     # final temperature
                                                       
dipole correction:  
  LDIPOL =   F          
                                                  
van der Waals: #  Ru    H     O   #   C     H     O    
  LVDW   =   T                                              
  VDW_VERSION =  2                                  
  VDW_RADIUS  = 40.0                                  
  VDW_SCALING =  0.75                               
  VDW_C6 =       4.70 0.140 0.700 # 1.750 0.140 0.700 
  VDW_R0 =       1.64 1.001 1.342 # 1.452 1.001 1.342 
                                                       
parallelization: 1116x2 electrons (use more than 1170 bands)
  NPAR = 4 ; NSIM = 16 ; NBANDS = 1216
                                                     
files to write:                                        
  LWAVE  =   F     # WAVECAR
  LCHARG =   F     # CHG / CHGCAR
  LVTOT  =   F     # LOCPOT
  LELF   =   F     # LELFCAR elec loc func
  PARCHG =   F     # PARCHG  part charge