! Pwscf input file created with ciftopw.py
! Compound: TeAsRu
&control
calculation = 'bands'
prefix = 'TeAsRu'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 11.9052737306999994
celldm(2) = 1.0095238095238095
celldm(3) = 1.0158730158730158
celldm(4) = 0.4003490325568949
celldm(5) = 0.0000000000000001
celldm(6) = 0.0000000000000001
nat = 12
ntyp = 3
ecutwfc = 80.00000000
ecutrho = 320.00000000
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
As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF
Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
238
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