! Pwscf input file created with pymatgen.py ! Compound: SrS3 &control calculation = 'bands' prefix = 'SrS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1216292497845615 celldm(2) = 1.0000000000000000 celldm(3) = 1.3035516841795836 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1243828819885198 nat = 8 ntyp = 2 ecutwfc = 40.00000000 ecutrho = 263.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sr 87.6200 Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 328 0.00000000 0.00000000 0.00000000 1.0 0.01111721 0.01111721 0.00000000 1.0 0.02223442 0.02223442 0.00000000 1.0 0.03335163 0.03335163 0.00000000 1.0 0.04446884 0.04446884 0.00000000 1.0 0.05558605 0.05558605 0.00000000 1.0 0.06670326 0.06670326 0.00000000 1.0 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