! Pwscf input file created with ciftopw.py ! Compound: Na2ZnS2 &control calculation = 'bands' prefix = 'Na2ZnS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 13.3784156709958992 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6477722244361830 celldm(5) = -0.5886953258358648 celldm(6) = 0.2364675502720480 nat = 10 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 Zn 65.4090 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 293 0.00000000 0.00000000 0.00000000 1.0 -0.00944755 0.00944755 0.00944755 1.0 -0.01889509 0.01889509 0.01889509 1.0 -0.02834264 0.02834264 0.02834264 1.0 -0.03779018 0.03779018 0.03779018 1.0 -0.04723773 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