! Pwscf input file created with ciftopw.py ! Compound: GaAgS2 &control calculation = 'bands' prefix = 'GaAgS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.7199758646579042 celldm(2) = 1.0000000000000000 celldm(3) = 1.0966428960280274 celldm(4) = 0.4398765354808229 celldm(5) = 0.4398765354808229 celldm(6) = 0.0021190378206435 nat = 8 ntyp = 3 ecutwfc = 46.00000000 ecutrho = 240.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-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 295 0.00000000 0.00000000 0.00000000 1.0 0.01021909 0.01021909 0.00090431 1.0 0.02043818 0.02043818 0.00180863 1.0 0.03065727 0.03065727 0.00271294 1.0 0.04087635 0.04087635 0.00361726 1.0 0.05109544 0.05109544 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