#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