! Pwscf input file created with ciftopw.py ! Compound: SbCl3F2 &control calculation = 'bands' prefix = 'SbCl3F2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 18.5629216386271523 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.1489011359661472 celldm(5) = -0.1489011359661472 celldm(6) = -0.7021977280677053 nat = 24 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-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 180 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.02777778 1.0 0.00000000 -0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 -0.00000000 0.11111111 1.0 0.00000000 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