! Pwscf input file created with ciftopw.py ! Compound: Li3AuS2 &control calculation = 'bands' prefix = 'Li3AuS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3667662928814615 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6674162789241062 celldm(5) = -0.6057115650890278 celldm(6) = 0.2731278440131341 nat = 12 ntyp = 3 ecutwfc = 103.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Li 6.9410 Li.rel-pbe-s-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 298 0.00000000 0.00000000 0.00000000 1.0 -0.00900881 0.00900881 0.00900881 1.0 -0.01801762 0.01801762 0.01801762 1.0 -0.02702643 0.02702643 0.02702643 1.0 -0.03603524 0.03603524 0.03603524 1.0 -0.04504406 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