! Pwscf input file created with pymatgen.py ! Compound: Bi2S3 &control calculation = 'bands' prefix = 'Bi2S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5229991622089996 celldm(2) = 2.8000502386335095 celldm(3) = 2.8397387591057521 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 182.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi_MT_PBE.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 288 0.00000000 0.00000000 0.00000000 1.0 0.01250000 0.00000000 0.00000000 1.0 0.02500000 0.00000000 0.00000000 1.0 0.03750000 0.00000000 0.00000000 1.0 0.05000000 0.00000000 0.00000000 1.0 0.06250000 0.00000000 0.00000000 1.0 0.07500000 0.00000000 0.00000000 1.0 0.08750000 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