Startparameter for this run NWRITE = 2 ISTART = 0 GGA= PE ISMEAR= 0 ISPIN = 2 LORBIT =11 LWAVE = .FALSE. Electronic Relaxation ENCUT = 450 EDIFF = 1E-06 LREAL=Auto NELM=300 Ionic relaxation IBRION = 2 NSW=400 EDIFFG= -0.025 POTIM=0.1 LDAU = .TRUE. LASPH = .TRUE. LDAUL = 2 -1 -1 -1 LDAUU = 4.5 0.0 0.0 0.0 LDAUJ = 1.0 0.0 0.0 0.0 Electronic relaxation 2 (details) ALGO = Fast SIGMA = 0.10 LDIPOL = .TRUE. IDIPOL = 3 LVDW = .TRUE.