! Pwscf input file created with ciftopw.py ! Compound: Sn2SbS2I3 &control calculation = 'bands' prefix = 'Sn2SbS2I3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.8843785133835169 celldm(2) = 1.0000000000000002 celldm(3) = 2.2409601105942967 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8307272598325877 nat = 16 ntyp = 4 ecutwfc = 48.00000000 ecutrho = 250.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF I 126.9045 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 272 0.00000000 0.00000000 0.00000000 1.0 0.00666135 0.00666135 0.00000000 1.0 0.01332271 0.01332271 0.00000000 1.0 0.01998406 0.01998406 0.00000000 1.0 0.02664542 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