! Pwscf input file created with ciftopw.py ! Compound: Te3(PdBr)4 &control calculation = 'bands' prefix = 'Te3xPdBrx4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.9207524847260977 celldm(2) = 1.0029792638488293 celldm(3) = 1.0264810264810267 celldm(4) = -0.1296609437700320 celldm(5) = -0.2863406106561988 celldm(6) = 0.0209773188000400 nat = 22 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 545.00000000 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 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 Pd 106.4200 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 171 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47368421 0.00000000 1.0 0.00000000 -0.44736842 0.00000000 1.0 0.00000000 -0.42105263 0.00000000 1.0 0.00000000 -0.39473684 0.00000000 1.0 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