SYSTEM = CrI3 monolayer
ISTART = 0     # fresh start
IBRION = 2     # relax ions using conjugate gradient method

#ISIF   = 3     # relax positions, relax shape, relax volume
ISIF   = 4     # relax positions, relax shape, fix volume

NSW    = 100   # maximum number of ionic steps
ENCUT  = 300
EDIFF  = 1e-8
EDIFFG = -1e-4
