! Pwscf input file created with ciftopw.py ! Compound: Ag8S &control calculation = 'bands' prefix = 'Ag8S' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.6283425401367619 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.5403406840089792 celldm(5) = -0.4591311237290371 celldm(6) = -0.0005281922619834 nat = 9 ntyp = 2 ecutwfc = 46.00000000 ecutrho = 184.00000000 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 Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 316 0.00000000 0.00000000 0.00000000 1.0 -0.00935835 0.00935835 0.00935835 1.0 -0.01871670 0.01871670 0.01871670 1.0 -0.02807504 0.02807504 0.02807504 1.0 -0.03743339 0.03743339 0.03743339 1.0 -0.04679174 0.04679174 0.04679174 1.0 -0.05615009 0.05615009 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