general:
 SYSTEM  =  bulk
 ISTART =   0     # 0: new, 2: read WC
 ICHARG =   2     # 0: WC , 1: CHGCAR, 2: new
 GGA    =   PE    # PE: PBE
 ISPIN  =   2
 LORBIT =  11

electronic steps:
 ENCUT  = 600
 EDIFF  =   1E-6  #
 ISMEAR =   0
 SIGMA  =   0.03
 ALGO   =   Fast  #
 LREAL  = Auto
 NELM   = 100     # 40
 NELMIN =   5     #  2
 NELMDL =  -7     # -5
 AMIX   =   0.10  #
 BMIX   =   0.01
 AMIN   =   0.10

ionic steps:
 IBRION =   2
 ISIF   =   3
 POTIM  =   0.15 # [Ų/eV] IBRION=3 & C-H-O: 0.017
 EDIFFG =  -0.020 # [eV/Å ] relaxation: -0.015; neb: -0.050

files to write:
 LWAVE   =  T
 LCHARG  =  T
 LAECHG  =  T
 NWRITE  =  0
 NFREE   =  2

parallelization
  KPAR = 1 ; NPAR = 12 ; NSIM = 1 ; NBANDS = 48 ;

NSW = 100