Startparameter for this run NWRITE = 2 ISTART = 0 ICHARG = 11 GGA= PE ISMEAR= -5 ISPIN = 2 LORBIT = 11 LWAVE = .FALSE. LCHARG = .FALSE. EMIN= -8 EMAX= 10 NEDOS = 600 Electronic Relaxation ENCUT = 450 EDIFF = 1E-06 LREAL=Auto NELM=200 Ionic relaxation IBRION = -1 NSW=0 MAGMOM = 31*0.1 2*5.0 110*0.1 Electronic relaxation 2 (details) ALGO = Fast SIGMA = 0.10 LDAU = .TRUE. LDAUL = 2 -1 LDAUU = 4.5 0.0 LDAUJ = 1.0 0.0 LASPH = .TRUE. LDIPOL = .TRUE. IDIPOL = 3 LVDW = .TRUE.