! Pwscf input file created with ciftopw.py ! Compound: Na2SbAu &control calculation = 'bands' prefix = 'Na2SbAu' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.3101199619032080 celldm(2) = 1.0000000000000002 celldm(3) = 0.9759303649235213 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.2018094174504236 nat = 8 ntyp = 3 ecutwfc = 67.00000000 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 Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-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 316 0.00000000 0.00000000 0.00000000 1.0 0.01188684 0.01188684 0.00000000 1.0 0.02377368 0.02377368 0.00000000 1.0 0.03566052 0.03566052 0.00000000 1.0 0.04754735 0.04754735 0.00000000 1.0 0.05943419 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