general:
  SYSTEM = cu2o
  ISTART =   1     # 0: new, 2: read WC         
  ICHARG =   1     # 0: WC , 1: CHGCAR, 2: new  
  GGA    =  PE     # PE: PBE
  ISPIN  =   1     #
 
Electronic steps:  
  ENCUT  = 450     # [eV] 
  EDIFF  =   1E-5  # [eV]
  ISMEAR =   0
  SIGMA  =   0.03  # [eV]
  ALGO   =   Normal
  LREAL  =   Auto
  NELM   = 300     # 40
  NELMIN =   5     # 2
  NELMDL =  -5     # 1 from the second run 
  AMIX   =   0.10  
  BMIX   =   3.00  
  AMIN   =   0.01
  MAXMIX =   30    # 3 times 10 electronic steps
  IWAVPR =   12    # second order interpolation charge density/orbitals

molecular dynamics
  IBRION =   0
  POTIM  =   3.00  # step =  1 fs
  NSW    =  16     # Printing bader charges every 48 fs. 
  SMASS  =   0     # thermal bath NVT
  TEBEG  = 500     # initial temperature
  TEEND  = 500     # final temperature. I hope you found a reasonable value for this.

dipole correction:  
  LDIPOL =   T      
  IDIPOL =   3             
  ISYM   =   0 # symmetry off

files to write:                                        
  LWAVE  =   T     # WAVECAR
  LCHARG =   T     # CHG / CHGCAR
  LAECHG =   T     # partial charges

parallelization
  KPAR = 1 ; NPAR = 4 ; NBANDS = 2016 ;
