! Pwscf input file created with ciftopw.py ! Compound: AgHgAsS3 &control calculation = 'bands' prefix = 'AgHgAsS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3730404042082061 celldm(2) = 1.0000000000000000 celldm(3) = 1.1809030658283888 celldm(4) = 0.2156732538502881 celldm(5) = 0.2156732538502881 celldm(6) = -0.4853128580541969 nat = 12 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 416.00000000 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 Hg 200.5900 Hg.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 270 0.00000000 0.00000000 0.00000000 1.0 0.00990087 0.00990087 0.00252164 1.0 0.01980173 0.01980173 0.00504329 1.0 0.02970260 0.02970260 0.00756493 1.0 0.03960346 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