! Pwscf input file created with ciftopw.py ! Compound: SbClF8 &control calculation = 'bands' prefix = 'SbClF8' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0155477416999990 celldm(2) = 1.0566037735849059 celldm(3) = 1.9905660377358494 celldm(4) = -0.0261769483078730 celldm(5) = -0.0366437087065562 celldm(6) = -0.0314107590781283 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48275862 0.00000000 1.0 0.00000000 -0.46551724 0.00000000 1.0 0.00000000 -0.44827586 0.00000000 1.0 0.00000000 -0.43103448 0.00000000 1.0 0.00000000 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