! Pwscf input file created with ciftopw.py ! Compound: BaScCuS3 &control calculation = 'bands' prefix = 'BaScCuS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.1192721189370847 celldm(2) = 1.0000000000000002 celldm(3) = 1.4144922861378599 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8405882499398306 nat = 12 ntyp = 4 ecutwfc = 51.00000000 ecutrho = 402.00000000 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 Sc 44.9559 Sc.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 312 0.00000000 0.00000000 0.00000000 1.0 0.00617392 0.00617392 0.00000000 1.0 0.01234783 0.01234783 0.00000000 1.0 0.01852175 0.01852175 0.00000000 1.0 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