! Pwscf input file created with ciftopw.py ! Compound: Rb2Cu2SnS4 &control calculation = 'bands' prefix = 'Rb2Cu2SnS4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 17.6418726614370129 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.8246868961790861 celldm(5) = -0.2520744191974478 celldm(6) = 0.0767613153765336 nat = 18 ntyp = 4 ecutwfc = 48.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Rb 85.4678 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 246 0.00000000 0.00000000 0.00000000 1.0 -0.00855011 0.00855011 0.00855011 1.0 -0.01710022 0.01710022 0.01710022 1.0 -0.02565034 0.02565034 0.02565034 1.0 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