! Pwscf input file created with ciftopw.py ! Compound: CaSnAu &control calculation = 'bands' prefix = 'CaSnAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8750366812366330 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6907180996215320 celldm(5) = -0.2312817198381479 celldm(6) = -0.0780001805403194 nat = 6 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 424.00000000 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ca 40.0780 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Au 196.9666 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 351 0.00000000 0.00000000 0.00000000 1.0 -0.00710344 0.00710344 0.00710344 1.0 -0.01420688 0.01420688 0.01420688 1.0 -0.02131032 0.02131032 0.02131032 1.0 -0.02841376 0.02841376 0.02841376 1.0 -0.03551720 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