! Pwscf input file created with ciftopw.py ! Compound: Sb2AsS2 &control calculation = 'bands' prefix = 'Sb2AsS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8241956122544369 celldm(2) = 1.0000000000000000 celldm(3) = 2.1805479546109288 celldm(4) = 0.4002862741353355 celldm(5) = 0.4002862741353355 celldm(6) = 0.7611378069588904 nat = 10 ntyp = 3 ecutwfc = 40.00000000 ecutrho = 242.00000000 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 Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 335 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.01515152 -0.00000000 1.0 0.03030303 0.03030303 -0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06060606 0.06060606 -0.00000000 1.0 0.07575758 0.07575758 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