! Pwscf input file created with pymatgen.py ! Compound: Bi2O3 &control calculation = 'bands' prefix = 'Bi2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9226162164199998 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.0209424198833571 celldm(5) = 0.0209424198833571 celldm(6) = 0.0209424198833571 nat = 10 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 231 0.00000000 0.00000000 0.00000000 1.0 0.01785714 -0.00000000 -0.00000000 1.0 0.03571429 -0.00000000 -0.00000000 1.0 0.05357143 -0.00000000 0.00000000 1.0 0.07142857 -0.00000000 -0.00000000 1.0 0.08928571 0.00000000 -0.00000000 1.0 0.10714286 -0.00000000 0.00000000 1.0 0.12500000 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