! Pwscf input file created with ciftopw.py
! Compound: Nb(Te2I3)2
&control
calculation = 'bands'
prefix = 'NbxTe2I3x2'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 14.7738777820020015
celldm(2) = 1.3889741621898184
celldm(3) = 1.5437452033768226
celldm(4) = -0.3699089158670485
celldm(5) = -0.2870261592258036
celldm(6) = -0.1562620785232032
nat = 22
ntyp = 3
ecutwfc = 48.00000000
ecutrho = 267.00000000
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
Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF
Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
152
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