! Pwscf input file created with ciftopw.py ! Compound: RbSbBrF3 &control calculation = 'bands' prefix = 'RbSbBrF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 8.4055011990720025 celldm(2) = 1.7356115107913661 celldm(3) = 2.0022482014388490 celldm(4) = -0.3413640308231508 celldm(5) = -0.1822355254921475 celldm(6) = -0.2364989970237248 nat = 12 ntyp = 4 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 Br 79.9040 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-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 235 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.47826087 0.00000000 1.0 0.00000000 -0.45652174 -0.00000000 1.0 0.00000000 -0.43478261 -0.00000000 1.0 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