! Pwscf input file created with ciftopw.py ! Compound: FeTeCl7 &control calculation = 'bands' prefix = 'FeTeCl7' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3569182420709982 celldm(2) = 1.2827649487689248 celldm(3) = 1.5240862517204465 celldm(4) = 0.0676670290173708 celldm(5) = 0.2201867167473016 celldm(6) = 0.1298340013805182 nat = 18 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 238.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.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 181 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 0.00000000 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