! Pwscf input file created with ciftopw.py ! Compound: CsBO2 &control calculation = 'bands' prefix = 'CsBO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.7839140220901761 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3328336350370237 celldm(5) = -0.3328336350370237 celldm(6) = -0.3328336350370237 nat = 24 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 325.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 205 0.00000000 0.00000000 0.00000000 1.0 0.01339788 -0.02231641 0.01339788 1.0 0.02679576 -0.04463281 0.02679576 1.0 0.04019363 -0.06694922 0.04019363 1.0 0.05359151 -0.08926563 0.05359151 1.0 0.06698939 -0.11158204 0.06698939 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