! Pwscf input file created with ciftopw.py ! Compound: Ag3SbS3 &control calculation = 'bands' prefix = 'Ag3SbS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.2449653602388722 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.2419598412625682 celldm(5) = -0.2419598412625682 celldm(6) = -0.2419598412625682 nat = 14 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 235 0.00000000 0.00000000 0.00000000 1.0 0.01184087 -0.01757090 0.01184087 1.0 0.02368174 -0.03514179 0.02368174 1.0 0.03552260 -0.05271269 0.03552260 1.0 0.04736347 -0.07028359 0.04736347 1.0 0.05920434 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