! Pwscf input file created with ciftopw.py ! Compound: ZrPbS3 &control calculation = 'bands' prefix = 'ZrPbS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.1167080745740003 celldm(2) = 2.3933616569304301 celldm(3) = 3.6972118959107805 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 212.00000000 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Pb 207.2000 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 300 0.00000000 0.00000000 0.00000000 1.0 0.01190476 -0.00000000 0.00000000 1.0 0.02380952 -0.00000000 0.00000000 1.0 0.03571429 -0.00000000 0.00000000 1.0 0.04761905 -0.00000000 0.00000000 1.0 0.05952381 -0.00000000 0.00000000 1.0 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