! Pwscf input file created with ciftopw.py ! Compound: Na2TeSe3 &control calculation = 'bands' prefix = 'Na2TeSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 21.3104434551021598 celldm(2) = 1.0000000000000000 celldm(3) = 1.0650880588993443 celldm(4) = 0.4979138631967072 celldm(5) = 0.4979138631967072 celldm(6) = 0.8584108562902827 nat = 24 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 Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 220 0.00000000 0.00000000 0.00000000 1.0 0.02941176 0.02941176 0.00000000 1.0 0.05882353 0.05882353 0.00000000 1.0 0.08823529 0.08823529 0.00000000 1.0 0.11764706 0.11764706 0.00000000 1.0 0.14705882 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