! Pwscf input file created with pymatgen.py ! Compound: BiI &control calculation = 'bands' prefix = 'BiI' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0948481265594623 celldm(2) = 1.0000000000000000 celldm(3) = 2.6771518365812175 celldm(4) = 0.0493113361643518 celldm(5) = 0.0493113361643518 celldm(6) = 0.8237771993086923 nat = 16 ntyp = 2 ecutwfc = 54.00000000 ecutrho = 216.00000000 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 Bi 208.9804 Bi_MT_PBE.UPF I 126.9045 I_MT_PBE_v_3_oleg_edit.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 284 0.00000000 0.00000000 0.00000000 1.0 0.02173913 0.02173913 0.00000000 1.0 0.04347826 0.04347826 0.00000000 1.0 0.06521739 0.06521739 0.00000000 1.0 0.08695652 0.08695652 0.00000000 1.0 0.10869565 0.10869565 0.00000000 1.0 0.13043478 0.13043478 0.00000000 1.0 0.15217391 0.15217391 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