! Pwscf input file created with ciftopw.py ! Compound: AgH4WS4N &control calculation = 'bands' prefix = 'AgH4WS4N' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.0294491759231086 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.2114949471277516 celldm(5) = -0.2114949471277516 celldm(6) = -0.5770101057444967 nat = 11 ntyp = 5 ecutwfc = 80.00000000 ecutrho = 321.00000000 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 H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF W 183.8400 W.rel-pbe-oncvpsp.UPF N 14.0067 N.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 264 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01785714 1.0 0.00000000 0.00000000 0.03571429 1.0 0.00000000 0.00000000 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