! Pwscf input file created with ciftopw.py
! Compound: Ti2NiSe4
&control
calculation = 'bands'
prefix = 'Ti2NiSe4'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 13.0023928373161901
celldm(2) = 1.0000000000000000
celldm(3) = 0.8967279713828924
celldm(4) = 0.4429467444014479
celldm(5) = 0.4429467444014479
celldm(6) = 0.8653961313625778
nat = 7
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
Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Ti 47.8670 Ti.rel-pbe-oncvpsp.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
362
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