! Pwscf input file created with pymatgen.py
! Compound: InCuTe2
&control
calculation = 'bands'
prefix = 'InCuTe2'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 14.3311229665871789
celldm(2) = 1.0000000000000000
celldm(3) = 1.0000000000000000
celldm(4) = -0.6674057584890281
celldm(5) = -0.6674057584890281
celldm(6) = 0.3348115169780563
nat = 8
ntyp = 3
ecutwfc = 46.00000000
ecutrho = 237.00000000
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
In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
Te 127.6000 Te_MT_PBE.UPF
Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
251
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