! Pwscf input file created with ciftopw.py ! Compound: CsSbF6 &control calculation = 'bands' prefix = 'CsSbF6' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.0719178452397280 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.0996062253936344 celldm(5) = -0.0996062253936344 celldm(6) = -0.0996062253936344 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 313 0.00000000 0.00000000 0.00000000 1.0 0.00947309 -0.01136025 0.00947309 1.0 0.01894618 -0.02272049 0.01894618 1.0 0.02841926 -0.03408074 0.02841926 1.0 0.03789235 -0.04544098 0.03789235 1.0 0.04736544 -0.05680123 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