general: SYSTEM = surf ISTART = 0 # 0: new, 2: read WC ICHARG = 2 # 0: WC , 1: CHGCAR, 2: new GGA = PE # PE: PBE ISPIN = 2 # electronic steps: ENCUT = 450 EDIFF = 1E-5 ISMEAR = 0 SIGMA = 0.03 ALGO = Normal LREAL = Auto NELM = 250 # 40 NELMIN = 5 # 2 NELMDL = -7 # -5 AMIX = 0.10 BMIX = 3.00 AMIN = 0.01 ionic steps: IBRION = -1 EDIFFG = -3E-2 # POTIM = 0.150 # NFREE = 2 # ISYM = 0 # simmetry off NSW = 1 dipole correction: # LDIPOL = F # IDIPOL = 3 files to write: NWRITE = 2 xps ICORELEVEL = 2 # State before excitation XPS. CLNT = 3 # atom in POSCAR to be considered. CLN = 1 # main quantum number (Cu: 2p ==> N=2; O: 1s ==> N=1). CLL = 0 # l quantum number; s=0, p=1, d=2,... CLZ = 1 # number of electrons + 1 to be displaced. Do not use 0.5. NELECT = 3985 # Put the total number of electrons + 1. LWAVE = F # WAVECAR LCHARG = F # CHG / CHGCAR