! Pwscf input file created with ciftopw.py
! Compound: ZrTe2Br5
&control
calculation = 'bands'
prefix = 'ZrTe2Br5'
restart_mode = 'from_scratch'
outdir = './'
wf_collect = .true.
verbosity = 'high'
/
&system
ibrav = 14
celldm(1) = 16.4655257913863871
celldm(2) = 1.0000000000000000
celldm(3) = 1.1071730624854847
celldm(4) = 0.4979995333311380
celldm(5) = 0.4979995333311380
celldm(6) = 0.1649869747475407
nat = 16
ntyp = 3
ecutwfc = 50.00000000
ecutrho = 244.00000000
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
Zr 91.2240 Zr.rel-pbe-n-nc.UPF
Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
K_POINTS crystal
197
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0.06267644 0.06267644 0.00126156 1.0
0.07834556 0.07834556 0.00157695 1.0
0.09401467 0.09401467 0.00189235 1.0
0.10968378 0.10968378 0.00220774 1.0
0.12535289 0.12535289 0.00252313 1.0
0.14102200 0.14102200 0.00283852 1.0
0.15669111 0.15669111 0.00315391 1.0
0.17236022 0.17236022 0.00346930 1.0
0.18802933 0.18802933 0.00378469 1.0
0.20369845 0.20369845 0.00410008 1.0
0.21936756 0.21936756 0.00441547 1.0
0.23503667 0.23503667 0.00473086 1.0
0.25070578 0.25070578 0.00504625 1.0
0.26637489 0.26637489 0.00536165 1.0
0.28204400 0.28204400 0.00567704 1.0
0.29771311 0.29771311 0.00599243 1.0
0.31338222 0.31338222 0.00630782 1.0
0.32905134 0.32905134 0.00662321 1.0
0.34472045 0.34472045 0.00693860 1.0
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0.37605867 0.37605867 0.00756938 1.0
0.39172778 0.39172778 0.00788477 1.0
0.40739689 0.40739689 0.00820016 1.0
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0.50814993 0.50814993 0.32337764 1.0
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0.30987520 0.30987520 0.79331899 1.0
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0.35119189 0.35119189 0.83242819 1.0
0.37185023 0.37185023 0.85198279 1.0
0.39250858 0.39250858 0.87153739 1.0
0.39250858 0.39250858 0.87153739 1.0
0.40553595 0.40553595 0.86892415 1.0
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0.53419683 -0.46580317 -0.00685975 1.0
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