#IBRION = 2 #Conjugate-gradient algorithm for geom (ionic) opt. IBRION = -1 NSW = 0 POTIM = 0.5 SIGMA = 0.1 #def: 0.2 LREAL = Auto ENCUT = 520 #ENCUT = 280 ## PREC = Accurate PREC = Normal ISMEAR = 0 # 0:Gaussian, -1: Fermi ISIF = 2 # def: 2 ; 3 changes volume as well, 4 keeps volume fixed. # ISIF=3 #also change internal parameters, shape and volume NPAR = 8 #sqrt(total no of cores) #EDIFF = 1e-10 #def: 10^-4 for SCF EDIFF = 1e-10 #def: 10^-4 for SCF EDIFFG = -0.005 #def+EDIFF *10 for geometry #doesn't matter. ALGO=Fast #IVDW=12 ISYM=0 NWRITE=1 LCHARG= .FALSE. #LWAVE= .FALSE. #could be useful for restarting from the prev. step for the image !! #NSIM=1 NELECT=256