! Pwscf input file created with pymatgen.py ! Compound: BiI3 &control calculation = 'bands' prefix = 'BiI3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.3125696737919998 celldm(2) = 1.1497564935064937 celldm(3) = 1.8703327922077924 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 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 324 0.00000000 0.00000000 0.00000000 1.0 0.01562500 0.00000000 0.00000000 1.0 0.03125000 0.00000000 0.00000000 1.0 0.04687500 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07812500 -0.00000000 0.00000000 1.0 0.09375000 0.00000000 0.00000000 1.0 0.10937500 0.00000000 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