Startparameter for this run NWRITE = 2 ISTART = 0 GGA= PE ISMEAR= 0 LWAVE = .FALSE. LCHARG = .FALSE. Electronic Relaxation ENCUT = 450 LREAL=Auto NELM=400 LDAU = .TRUE. LASPH = .TRUE. LDAUL = 2 -1 -1 -1 -1 LDAUU = 4.5 0.0 0.0 0.0 0.0 LDAUJ = 1.0 0.0 0.0 0.0 0.0 Electronic relaxation 2 (details) ALGO = Fast SIGMA = 0.10 LDIPOL = .FALSE. LVDW = .TRUE. improved dimer method: IBRION = 44 # IDM EDIFF = 1E-6 # EDIFFG = -0.025 # use force criteria POTIM = 0.100 # NFREE = 2 # FINDIFF= 2 # DIMER_DIST=0.010 # MINROT = 0.010 # STEP_SIZE= 0.010 # STEP_MAX= 0.100 # NSW = 500 #