SYSTEM = Generated with incar - Template used: Molecular Dynamics - input: incar -o -t MD 0 300 -c -s --nelm 500 --ncore 12 # ==> Input <== # ISTART = 0 ICHARG = 1 # ==> Output <== # LCHARG = T LORBIT = 11 # ==> Electronic Structure + Relaxation <== # ISPIN = 2 GGA = PE ALGO = Normal ENCUT = 500 EDIFF = 1E-7 NELM = 500 LREAL = Auto # ==> Ionic Relaxation <== # IBRION = 0 NSW = 500 POTIM = 1 SMASS = -1 TEBEG = 0; TEEND = 300 # ==> U-term <== # LDAU = T LDAUL = 3 -1 -1 LDAUU = 5.5 0.0 0.0 LDAUJ = 1.0 0.0 0.0 # ==> Parallelisation <== # KPAR = 1 NCORE = 12 LPLANE = T LSCALU = F # ==> Dipole interaction <== # LDIPOL = T IDIPOL = 3 ------------------------------------------------------------------ # ==> DOS related values <== # ISMEAR = 0 SIGMA = .05 #parameters recommended by VASP for Ce - DO NOT TOUCH! LASPH = T LMAXMIX = 6 INIMIX = 0 AMIX = .2 BMIX = .0001 AMIX_MAG = .8 BMIX_MAG = .0001