! Pwscf input file created with ciftopw.py ! Compound: RbAuS &control calculation = 'bands' prefix = 'RbAuS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9095581303146556 celldm(2) = 1.0000000000000002 celldm(3) = 1.2578393970275055 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.1985721429189509 nat = 6 ntyp = 3 ecutwfc = 42.00000000 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 Rb 85.4678 Rb.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 332 0.00000000 0.00000000 0.00000000 1.0 0.01042908 0.01042908 0.00000000 1.0 0.02085815 0.02085815 0.00000000 1.0 0.03128723 0.03128723 0.00000000 1.0 0.04171630 0.04171630 0.00000000 1.0 0.05214538 0.05214538 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