SYSTEM = FePO4 ISTART = 0 ICHARG = 2 ISPIN = 2 #NUPDOWN = 135 GGA = PE IVDW = 11 ALGO = Fast #LAECHG = .TRUE. # ==> Parallelization <== # !NPAR = 2 LPLANE = .TRUE. NCORE = 12 LSCALU = .FALSE. NSIM = 4 # ==> Electronic Relaxation <== # ENCUT = 500 EDIFF = 1E-6 EDIFFG = 0.001 LREAL = Auto NELM = 250 AMIX = 0.2 BMIX = 0.0001 AMIX_MAG = 0.8 BMIX_MAG = 0.0001 INIMIX = 0 LMAXMIX = 6 # ==> Ionic Relaxation <== # NSW = 1000 IBRION = 1 POTIM = 0.1 # ==> DOS related values <== # ISMEAR = 0 SIGMA = 0.05 LORBIT = 11 #NEDOS = 1000 # ==> Other Parameters <== # LASPH = .TRUE. LDAU = .TRUE. LDAUL = 2 -1 -1 -1 -1 -1 LDAUU = 5.3 0.0 0.0 0.0 0.0 0.0 LDAUJ = 1.0 0.0 0.0 0.0 0.0 0.0 LDIPOL=.TRUE. IDIPOL=3