! 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 0.00000000 0.00000000 0.00000000 1.0 0.01566911 0.01566911 0.00031539 1.0 0.03133822 0.03133822 0.00063078 1.0 0.04700733 0.04700733 0.00094617 1.0 0.06267644 0.06267644 0.00126156 1.0 0.07834556 0.07834556 0.00157695 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