# relaxation calculation: NOT taken into account: spin polarization; orbit spin coupling; VdW interaction (ML) SYSTEM = MoS2Svacancy # title of the task # Start parameter for this run: ISTART = 1 ##job : 0-new 1-cont 2-samecut # changed from 1 #ICHARG = 0 ##charge: 1-file 2-atom 10-const #INIWAV = 1 ##electr: 0-lowe 1-rand 2-diag PREC = Accurate ##change back to acuurate medium, high low ALGO = Fast ##algorithm # Electronic Relaxation 1 EDIFF = 1E-5 ##stopping-criterion for ELM ; total energy (and band structure energy) convergence criterion for the relaxation of electronic degree of freedom NELM = 1000 ##max electronic relaxation steps performed #NELMIN = 2 ##MIN steps #NELMDL = -5 ##no update of charge for 5 steps # DOS related values: ISMEAR = -5 SIGMA = 0 EMIN = -10 EMAX = 10 NEDOS = 2220 LWAVE = .TRUE. LCHARG = .TRUE. LVTOT = .TRUE. # Spin and symmetry parameters ISPIN = 2 ISYM = 0 GGA_COMPAT = .FALSE. # Ionic relaxation LORBIT = 10 IBRION = -1 POTIM = 0.1 ##should be smaller 0.02 NSW = 0 ##change back to 50 and then 100 EDIFFG = -0.01 ##-0.01 ISIF = 2 LREAL = .FALSE. ##KPAR = 1 ##NPAR = 8 NSIM = 4 ENCUT = 400 NBANDS = 384