Startparameter for this run NWRITE = 2 ISTART = 0 GGA= PE Electronic Relaxation ENCUT = 400 EDIFF = 1E-05 LREAL=Auto NELM=100 Ionic relaxation EDIFFG = -0.02 IBRION = 1 NSW=100 POTIM = 0.10 Electronic relaxation 2 (details) ALGO = Fast SIGMA = 0.10 LDIPOL = .TRUE. IDIPOL = 3 LVDW = .TRUE. VDW_RADIUS = 40.0 VDW_SCALING = 0.75 VDW_C6 = 5.367 5.070 0.140 VDW_R0 = 1.387 1.639 1.001