! Pwscf input file created with ciftopw.py ! Compound: Na2Zr(CuS2)2 &control calculation = 'bands' prefix = 'Na2ZrxCuS2x2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3741359750911553 celldm(2) = 1.0000000000000000 celldm(3) = 0.9926117917037641 celldm(4) = 0.3682972548028009 celldm(5) = 0.3682972548028009 celldm(6) = 0.8618591617198783 nat = 9 ntyp = 4 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 Zr 91.2240 Zr.rel-pbe-n-nc.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 344 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 -0.00000000 1.0 0.04000000 0.04000000 -0.00000000 1.0 0.06000000 0.06000000 -0.00000000 1.0 0.08000000 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