! Pwscf input file created with ciftopw.py ! Compound: ZrCu2Te3 &control calculation = 'bands' prefix = 'ZrCu2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 19.5716914535732798 celldm(2) = 1.0000000000000000 celldm(3) = 0.7004996007992921 celldm(4) = 0.1235691241350598 celldm(5) = 0.1235691241350598 celldm(6) = 0.9227853382153119 nat = 12 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 237.00000000 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 306 0.00000000 0.00000000 0.00000000 1.0 0.03125000 0.03125000 0.00000000 1.0 0.06250000 0.06250000 0.00000000 1.0 0.09375000 0.09375000 -0.00000000 1.0 0.12500000 0.12500000 0.00000000 1.0 0.15625000 0.15625000 0.00000000 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