CaO Startparameter for this run NWRITE = 2 ISTART = 0 ISPIN = 1 GGA = RP Electronic Relaxation ENCUT = 450.0 EDIFF = 0.1E-05 LREAL=.TRUE. NELM=71 Ionic relaxation EDIFFG = 0.1E-02 IBRION = 1 IWAVPR=11 NSW= 100 POTIM = 0.1 Electronic relaxation 2 (details) IALGO = 38 DOS related values ISMEAR = 0 SIGMA = 0.10 dipole corrections LDIPOL=.TRUE. IDIPOL=3 # aqui van comentarios NEB IMAGES=4 ISPRING=5 SPRING=-5 SPOWER=1 LSCALAPACK=.FALSE. LCLIMB=.TRUE. efirst=0. elast=0.