! Pwscf input file created with ciftopw.py ! Compound: TaBiO4 &control calculation = 'bands' prefix = 'TaBiO4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.2079648407590025 celldm(2) = 1.2935424043163037 celldm(3) = 1.3127634462991060 celldm(4) = -0.2239305732413475 celldm(5) = -0.0006981316440877 celldm(6) = -0.0615711533009111 nat = 24 ntyp = 3 ecutwfc = 47.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 209 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.47727273 -0.00000000 1.0 0.00000000 -0.45454545 0.00000000 1.0 0.00000000 -0.43181818 -0.00000000 1.0 0.00000000 -0.40909091 0.00000000 1.0 0.00000000 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