! Pwscf input file created with ciftopw.py ! Compound: Rb3InS3 &control calculation = 'bands' prefix = 'Rb3InS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.3601704356959026 celldm(2) = 1.0000000000000000 celldm(3) = 0.9741330959537690 celldm(4) = 0.1100811331717235 celldm(5) = 0.1100811331717235 celldm(6) = -0.3933855157963534 nat = 14 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 259.00000000 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 In 114.8180 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 220 0.00000000 0.00000000 0.00000000 1.0 0.01380147 0.01380147 0.00147998 1.0 0.02760294 0.02760294 0.00295996 1.0 0.04140441 0.04140441 0.00443995 1.0 0.05520588 0.05520588 0.00591993 1.0 0.06900735 0.06900735 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