! Pwscf input file created with ciftopw.py ! Compound: TlBi2Cl7 &control calculation = 'bands' prefix = 'TlBi2Cl7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.0980876722166908 celldm(2) = 1.2813015332099302 celldm(3) = 1.5524706364401022 celldm(4) = 0.2472645299322033 celldm(5) = 0.3010719783483186 celldm(6) = 0.2979530505732065 nat = 20 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 457.00000000 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 Tl 204.3833 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 171 0.50000000 -0.00000000 0.00000000 1.0 0.48000000 0.00000000 -0.00000000 1.0 0.46000000 -0.00000000 0.00000000 1.0 0.44000000 -0.00000000 -0.00000000 1.0 0.42000000 0.00000000 -0.00000000 1.0 0.40000000 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