! Pwscf input file created with ciftopw.py
! Compound: NaPb2IO6
&control
calculation = 'bands'
prefix = 'NaPb2IO6'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 11.0497947754796986
celldm(2) = 0.9953482804029212
celldm(3) = 1.7217798025365598
celldm(4) = 0.5770579648229583
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 20
ntyp = 4
ecutwfc = 67.00000000
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
Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
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