ISMEAR = 0
SIGMA  = 0.1

ENCUT = 520      ! largest ENMAX from POTCAR +30%

IBRION = 1       ! use DIIS algorithm to converge
#NFREE = 2        ! 2 independent degrees of freedom
NSW = 100         ! 10 ionic steps
EDIFFG = -0.02   ! forces smaller 0.02 A/eV
