! Pwscf input file created with ciftopw.py ! Compound: Bi2(PbS2)3 &control calculation = 'bands' prefix = 'Bi2xPbS2x3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.4005591842953393 celldm(2) = 1.0000000000000000 celldm(3) = 2.8922882621056898 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8336708187397618 nat = 22 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 457.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.00649231 0.00649231 0.00000000 1.0 0.01298462 0.01298462 0.00000000 1.0 0.01947693 0.01947693 0.00000000 1.0 0.02596925 0.02596925 0.00000000 1.0 0.03246156 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