! Pwscf input file created with ciftopw.py ! Compound: Na2CoS2 &control calculation = 'bands' prefix = 'Na2CoS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3776348525047055 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6585550191082729 celldm(5) = -0.5947744336234925 celldm(6) = 0.2533294527317650 nat = 10 ntyp = 3 ecutwfc = 80.00000000 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 Co 58.9332 Co.rel-pbe-oncvpsp.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 295 0.00000000 0.00000000 0.00000000 1.0 -0.00908879 0.00908879 0.00908879 1.0 -0.01817758 0.01817758 0.01817758 1.0 -0.02726636 0.02726636 0.02726636 1.0 -0.03635515 0.03635515 0.03635515 1.0 -0.04544394 0.04544394 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