! Pwscf input file created with ciftopw.py ! Compound: AgAsS2 &control calculation = 'bands' prefix = 'AgAsS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 16.2986429060371236 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.3136483645299536 celldm(5) = -0.3136483645299536 celldm(6) = -0.3136483645299536 nat = 24 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 184.00000000 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 194 0.00000000 0.00000000 0.00000000 1.0 0.01409701 -0.02294002 0.01409701 1.0 0.02819403 -0.04588005 0.02819403 1.0 0.04229104 -0.06882007 0.04229104 1.0 0.05638805 -0.09176009 0.05638805 1.0 0.07048507 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