&control
calculation='nscf'
restart_mode='from_scratch',
pseudo_dir = '../../pseudo/',
outdir='./'
prefix='Fe'
/
&system
ibrav = 3, celldm(1) =5.4235, nat= 1, ntyp= 1,
ecutwfc =120.0
lspinorb=.true.,
noncolin=.true.,
starting_magnetization(1) = -1,
nbnd=28
occupations='smearing', smearing='cold', degauss=0.02
nosym=.true.
/
&electrons
startingwfc='random'
diagonalization='cg'
conv_thr=1.0e-10
/
ATOMIC_SPECIES
Fe 55.85 Fe.jry.pbe.UPF
ATOMIC_POSITIONS
Fe 0.0 0.0 0.0
K_POINTS crystal
512
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