! Pwscf input file created with pymatgen.py ! Compound: BiO2 &control calculation = 'bands' prefix = 'BiO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.6460537394854917 celldm(2) = 1.0000000000000000 celldm(3) = 0.8318883342963727 celldm(4) = 0.2830453512607833 celldm(5) = 0.2830453512607833 celldm(6) = 0.7075455775093893 nat = 12 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 290 0.00000000 0.00000000 0.00000000 1.0 0.01851852 0.01851852 0.00000000 1.0 0.03703704 0.03703704 0.00000000 1.0 0.05555556 0.05555556 0.00000000 1.0 0.07407407 0.07407407 0.00000000 1.0 0.09259259 0.09259259 0.00000000 1.0 0.11111111 0.11111111 0.00000000 1.0 0.12962963 0.12962963 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