! Pwscf input file created with ciftopw.py ! Compound: CsBiO2 &control calculation = 'bands' prefix = 'CsBiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6939036917130199 celldm(2) = 1.0000000000000000 celldm(3) = 0.9661533965292355 celldm(4) = 0.3593025713073107 celldm(5) = 0.3593025713073107 celldm(6) = -0.1061190463375810 nat = 8 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 457.00000000 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 Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 277 0.00000000 0.00000000 0.00000000 1.0 0.01134865 0.01134865 0.00111122 1.0 0.02269731 0.02269731 0.00222244 1.0 0.03404596 0.03404596 0.00333366 1.0 0.04539461 0.04539461 0.00444487 1.0 0.05674326 0.05674326 0.00555609 1.0 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