! Pwscf input file created with ciftopw.py ! Compound: NaBiO2 &control calculation = 'bands' prefix = 'NaBiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7864299507552044 celldm(2) = 1.0000000000000000 celldm(3) = 1.1358519134178138 celldm(4) = 0.4363607667755035 celldm(5) = 0.4363607667755035 celldm(6) = 0.0186095811789355 nat = 8 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 315 0.00000000 0.00000000 0.00000000 1.0 0.00951618 0.00951618 0.00091150 1.0 0.01903237 0.01903237 0.00182301 1.0 0.02854855 0.02854855 0.00273451 1.0 0.03806474 0.03806474 0.00364601 1.0 0.04758092 0.04758092 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