! Pwscf input file created with pymatgen.py
! Compound: Fe(SiP)4
&control
calculation = 'bands'
prefix = 'FexSiPx4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 9.2144928949629001
celldm(2) = 1.1372203195176473
celldm(3) = 1.2436783495006256
celldm(4) = 0.0814166593064783
celldm(5) = -0.3681245526846778
celldm(6) = -0.3349582636609955
nat = 9
ntyp = 3
ecutwfc = 46.00000000
ecutrho = 238.00000000
occupations = 'smearing'
smearing = 'f-d'
degauss = 1.00000000e-03
noncolin = .true.
lspinorb = .true.
/
&electrons
conv_thr = 1.00000000e-08
mixing_beta = 3.00000000e-01
/
ATOMIC_SPECIES
Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF
P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
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