! Pwscf input file created with ciftopw.py ! Compound: Ba(CuS)2 &control calculation = 'bands' prefix = 'BaxCuSx2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.6590594334170001 celldm(2) = 2.2879348630643968 celldm(3) = 2.5610658771280534 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 237.00000000 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 Ba 137.3270 Ba.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 300 0.00000000 0.00000000 0.00000000 1.0 0.01282051 -0.00000000 0.00000000 1.0 0.02564103 -0.00000000 0.00000000 1.0 0.03846154 0.00000000 0.00000000 1.0 0.05128205 -0.00000000 0.00000000 1.0 0.06410256 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