! Pwscf input file created with ciftopw.py ! Compound: Na2Cu4S3 &control calculation = 'bands' prefix = 'Na2Cu4S3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.2118980680800373 celldm(2) = 1.0000000000000000 celldm(3) = 1.2832632311237817 celldm(4) = 0.2935505879803363 celldm(5) = 0.2935505879803363 celldm(6) = 0.8850323981998213 nat = 18 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 Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 321 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 0.00000000 1.0 0.04545455 0.04545455 0.00000000 1.0 0.06818182 0.06818182 0.00000000 1.0 0.09090909 0.09090909 0.00000000 1.0 0.11363636 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