! Pwscf input file created with ciftopw.py ! Compound: CsSnS3 &control calculation = 'bands' prefix = 'CsSnS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.8425778212440012 celldm(2) = 1.0725426721600939 celldm(3) = 1.1178634490876986 celldm(4) = -0.1312183194427048 celldm(5) = -0.4194520824461772 celldm(6) = -0.3182975644513294 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 207 0.00000000 -0.50000000 -0.00000000 1.0 0.00000000 -0.47916667 0.00000000 1.0 0.00000000 -0.45833333 -0.00000000 1.0 0.00000000 -0.43750000 -0.00000000 1.0 0.00000000 -0.41666667 -0.00000000 1.0 0.00000000 -0.39583333 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