Startparameter for this run NWRITE = 2 ISTART = 0 GGA= PE Electronic Relaxation ENCUT = 450 EDIFF = 1E-06 LREAL=Auto NELM=200 Ionic relaxation EDIFFG = -0.015 IBRION = 2 NSW=200 POTIM = 0.10 Electronic relaxation 2 (details) ALGO = Fast SIGMA = 0.10 LDIPOL = .FALSE. LVDW = .TRUE.