! Pwscf input file created with ciftopw.py ! Compound: Ag5SbS4 &control calculation = 'bands' prefix = 'Ag5SbS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.9044571275761477 celldm(2) = 1.0000000000000002 celldm(3) = 1.1589141025464715 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4333632138711682 nat = 20 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 242.00000000 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 Sb 121.7600 Sb.rel-pbe-n-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 252 0.00000000 0.00000000 0.00000000 1.0 0.01245821 0.01245821 0.00000000 1.0 0.02491642 0.02491642 0.00000000 1.0 0.03737464 0.03737464 0.00000000 1.0 0.04983285 0.04983285 0.00000000 1.0 0.06229106 0.06229106 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