&control
calculation='vc-relax',
prefix='Fe_vc-relax',
pseudo_dir='/home/kchen/PSEUDO/'
outdir='Fe_vc-relax_out'
/
&system
ibrav=3,
celldm(1)=5.416,
nat=1,
ntyp=1,
ecutwfc=100,
ecutrho=500,
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.02
/
&electrons
mixing_beta=0.3
/
&IONS
ion_dynamics='bfgs'
/
&CELL
cell_dynamics='bfgs'
/
ATOMIC_SPECIES
Fe 55.845 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
Fe 0 0 0
K_POINTS (automatic)
8 8 8 1 1 1
