! Pwscf input file created with ciftopw.py
! Compound: Ca5(GaN2)2
&control
calculation = 'bands'
prefix = 'Ca5xGaN2x2'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 11.4584713786100956
celldm(2) = 1.0000000000000002
celldm(3) = 2.3446612988679347
celldm(4) = 0.0000000000000001
celldm(5) = 0.0000000000000001
celldm(6) = -0.6770709386271254
nat = 22
ntyp = 3
ecutwfc = 46.00000000
ecutrho = 321.00000000
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
N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
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