! Pwscf input file created with ciftopw.py ! Compound: ZrTe5 &control calculation = 'bands' prefix = 'ZrTe5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.2364566552558252 celldm(2) = 1.0000000000000000 celldm(3) = 1.8217032581250789 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8599235109496589 nat = 12 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 200.00000000 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 Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.00625182 0.00625182 0.00000000 1.0 0.01250364 0.01250364 0.00000000 1.0 0.01875546 0.01875546 0.00000000 1.0 0.02500728 0.02500728 0.00000000 1.0 0.03125910 0.03125910 0.00000000 1.0 0.03751092 0.03751092 0.00000000 1.0 0.04376274 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