Startparameter for this run NWRITE = 2 ISTART = 1 GGA= PE ISMEAR= 0 NELMDL = -10 Electronic Relaxation ENCUT = 450 EDIFF = 1E-06 LREAL=Auto NELM=300 Ionic relaxation IBRION = 2 NSW=200 EDIFFG= -0.025 POTIM=0.1 Electronic relaxation 2 (details) ALGO = Fast SIGMA = 0.10 LDIPOL = .False. LVDW = .TRUE.