! Pwscf input file created with ciftopw.py
! Compound: NaCoSO4F
&control
calculation = 'bands'
prefix = 'NaCoSO4F'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 10.2976575422939849
celldm(2) = 1.0000000000000000
celldm(3) = 1.3109717281169353
celldm(4) = 0.2520711592044277
celldm(5) = 0.2520711592044277
celldm(6) = -0.2516027998758336
nat = 16
ntyp = 5
ecutwfc = 80.00000000
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
S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Co 58.9332 Co.rel-pbe-oncvpsp.UPF
Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
O 15.9994 O.rel-pbe-n-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
296
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