! Pwscf input file created with pymatgen.py ! Compound: BiF3 &control calculation = 'bands' prefix = 'BiF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.8316912779026469 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = 0.5000000000000003 celldm(5) = 0.5000000000000003 celldm(6) = 0.5000000000000001 nat = 4 ntyp = 2 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 356 0.00000000 0.00000000 0.00000000 1.0 0.00925926 0.00000000 0.00925926 1.0 0.01851852 0.00000000 0.01851852 1.0 0.02777778 0.00000000 0.02777778 1.0 0.03703704 0.00000000 0.03703704 1.0 0.04629630 0.00000000 0.04629630 1.0 0.05555556 0.00000000 0.05555556 1.0 0.06481481 0.00000000 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