! Pwscf input file created with ciftopw.py ! Compound: YAsS &control calculation = 'bands' prefix = 'YAsS' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 31.8418829146500038 celldm(2) = 0.2254648068782312 celldm(3) = 0.3216617210682493 celldm(4) = 0.6944633601346970 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 12 ntyp = 3 ecutwfc = 40.00000000 ecutrho = 258.00000000 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 As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF Y 88.9059 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 287 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01219512 1.0 0.00000000 0.00000000 0.02439024 1.0 0.00000000 0.00000000 0.03658537 1.0 0.00000000 0.00000000 0.04878049 1.0 0.00000000 0.00000000 0.06097561 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