! Pwscf input file created with ciftopw.py ! Compound: AgBi2S3Cl &control calculation = 'bands' prefix = 'AgBi2S3Cl' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.5570142300110001 celldm(2) = 1.9417354338584645 celldm(3) = 2.7079269817454366 celldm(4) = 0.2280110130579649 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 4 ecutwfc = 46.00000000 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 Cl 35.4530 Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF Bi 208.9804 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 231 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 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