! Pwscf input file created with ciftopw.py
! Compound: Sr2FeH6
&control
calculation = 'bands'
prefix = 'Sr2FeH6'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 9.7772538953103005
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = 0.5000000000000001
celldm(5) = 0.5000000000000001
celldm(6) = 0.5000000000000001
nat = 9
ntyp = 3
ecutwfc = 46.00000000
ecutrho = 263.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-05
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF
Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
292
0.00000000 0.00000000 0.00000000 1.0
0.01162791 0.00000000 0.01162791 1.0
0.02325581 0.00000000 0.02325581 1.0
0.03488372 0.00000000 0.03488372 1.0
0.04651163 0.00000000 0.04651163 1.0
0.05813953 0.00000000 0.05813953 1.0
0.06976744 0.00000000 0.06976744 1.0
0.08139535 0.00000000 0.08139535 1.0
0.09302326 0.00000000 0.09302326 1.0
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0.11627907 0.00000000 0.11627907 1.0
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