SYSTEM = Copied_from_TPSSh #ISTART = 0 ISPIN = 2 # ==> beefy <== # GGA = BF LUSE_VDW = .TRUE. #van der waals Zab_VDW = -1.8867 #van der waals param LBEEFENS = .TRUE. #allows error estimation # ==> Electronic Relaxation <== # ENCUT = 500 EDIFF = 1E-6 EDIFFG = -0.02 LREAL = Auto NELM = 200 LMAXMIX= 4 #parameters recommended by VASP (unsure of these) INIMIX = 0 AMIX = 0.4 # Recommended using PAW from vaspwiki BMIX = 0.0001 AMIX_MAG= 0.8 BMIX_MAG= 0.0001 # ==> Ionic Relaxation <== # NSW = 200 IBRION = 2 POTIM = 0.1 # ==> DOS related values <== # ISMEAR = 0 SIGMA = 0.05 NPAR = 5 NUPDOWN = 1 MAGMOM = 62*0 1*2.0 LCHARG = .FALSE.