! Pwscf input file created with ciftopw.py ! Compound: TaAgS3 &control calculation = 'bands' prefix = 'TaAgS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.6629965047358422 celldm(2) = 1.0000000000000000 celldm(3) = 1.0717071319816238 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8910186994701016 nat = 10 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 265.00000000 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 Ta 180.9479 Ta.rel-pbe-spn-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 354 0.00000000 0.00000000 0.00000000 1.0 0.00528816 0.00528816 0.00000000 1.0 0.01057631 0.01057631 0.00000000 1.0 0.01586447 0.01586447 0.00000000 1.0 0.02115262 0.02115262 0.00000000 1.0 0.02644078 0.02644078 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