ecut 500 eV pawecutdg 1500 eV ngkpt 4 4 4 occopt 7 tsmear 0.01 # nstep 3 tolvrs 1.0d-10 # iscf 5 # optcell 2 # ecutsm 1e-7 # ionmov 3 # ntime 20 acell 3*5.4661639157319968 Angstrom rprim 1 0 0 0 1 0 0 0 1 ntypat 1 znucl 14 natom 8 typat 1 1 1 1 1 1 1 1 xred 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.3750000000000000 0.3750000000000000 0.3750000000000000 0.8750000000000000 0.3750000000000000 0.3750000000000000 0.3750000000000000 0.8750000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 0.6250000000000000 0.6250000000000000 0.6250000000000000 0.1250000000000000 chkprim 0