! Pwscf input file created with pymatgen.py
! Compound: Na4CO4
&control
calculation = 'bands'
prefix = 'Na4CO4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 8.2105003742670899
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.0366611502717546
celldm(5) = -0.0366611502717546
celldm(6) = -0.0366611502717546
nat = 9
ntyp = 3
ecutwfc = 67.00000000
ecutrho = 327.00000000
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
O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
394
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