! Pwscf input file created with ciftopw.py ! Compound: ZnSi(AgS2)2 &control calculation = 'bands' prefix = 'ZnSixAgS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.3746816663676000 celldm(2) = 0.9781320627939649 celldm(3) = 1.5510897560138441 celldm(4) = 0.6244065465761782 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 16 ntyp = 4 ecutwfc = 46.00000000 ecutrho = 276.00000000 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 Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.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 215 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 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