! Pwscf input file created with ciftopw.py ! Compound: Na3AgS2 &control calculation = 'bands' prefix = 'Na3AgS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8358768747229881 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6697958001487112 celldm(5) = -0.6142235245733811 celldm(6) = 0.2840193247220926 nat = 12 ntyp = 3 ecutwfc = 67.00000000 ecutrho = 324.00000000 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 Na 22.9898 Na.rel-pbe-spnl-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 269 0.00000000 0.00000000 0.00000000 1.0 -0.01013842 0.01013842 0.01013842 1.0 -0.02027685 0.02027685 0.02027685 1.0 -0.03041527 0.03041527 0.03041527 1.0 -0.04055369 0.04055369 0.04055369 1.0 -0.05069212 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