# +-----------------------------+ # # | INCAR for ZnSe | # # | Startparameter for this run | # # +-----------------------------+ # SYSTEM = PBA ISPIN = 2 #ICHARG = 1 GGA = PE IVDW = 11 ENCUT = 500 EDIFF = 1E-06 EDIFFG = -0.015 LREAL = Auto NELM = 150 LMAXMIX= 2 #parameters recommended by VASP; for DFT+U change it to 4 INIMIX = 0 AMIX = 0.2 BMIX = 0.0001 AMIX_MAG= 0.8 BMIX_MAG= 0.0001 NSW = 250 IBRION = 2 POTIM = 0.1 ISIF = 2 NPAR = 5 #KPAR = 1 ISMEAR = 0 SIGMA = 0.05 LORBIT = 11 LASPH = .TRUE.