CaO Startparameter for this run NWRITE = 2 ISTART = 0 ISPIN = 1 GGA = RP Electronic Relaxation ENCUT = 450.0 EDIFF = 1E-7 LREAL=.TRUE. NELM=200 Ionic relaxation #EDIFFG = 0.1E-02 IBRION = 5 IWAVPR=11 NSW= 100 ##POTIM = 0.1 Electronic relaxation 2 (details) #IALGO = 38 ALGO = Fast DOS related values ISMEAR = 0 SIGMA = 0.10 dipole corrections LDIPOL=.TRUE. IDIPOL=3 NPAR = 12 ; NSIM = 12 ; NBANDS = 432 LWAVE = T ; LCHARG = T