! Pwscf input file created with pymatgen.py ! Compound: Bi4I &control calculation = 'bands' prefix = 'Bi4I' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.8600621923445040 celldm(2) = 1.0000000000000000 celldm(3) = 1.0078766776322385 celldm(4) = 0.2465945958964763 celldm(5) = 0.2465945958964763 celldm(6) = 0.9452303325581770 nat = 20 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 269 0.00000000 0.00000000 0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.07692308 0.07692308 -0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.15384615 0.15384615 -0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.26923077 0.26923077 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