! Pwscf input file created with ciftopw.py
! Compound: NbCuO3F
&control
calculation = 'bands'
prefix = 'NbCuO3F'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 7.1170860197717998
celldm(2) = 1.7459261529024077
celldm(3) = 1.7508363868089851
celldm(4) = -0.3846397071072793
celldm(5) = 0.0455373406931846
celldm(6) = -0.1388197657767044
nat = 12
ntyp = 4
ecutwfc = 50.00000000
ecutrho = 324.00000000
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
O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
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