! Pwscf input file created with pymatgen.py ! Compound: NaSi2N3 &control calculation = 'bands' prefix = 'NaSi2N3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.3467902890630334 celldm(2) = 1.0000000000000000 celldm(3) = 0.8909123618834606 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4951090867443236 nat = 12 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-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Na 22.9898 Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF N 14.0067 N.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 368 0.00000000 0.00000000 0.00000000 1.0 0.00857497 0.00857497 0.00000000 1.0 0.01714994 0.01714994 0.00000000 1.0 0.02572490 0.02572490 0.00000000 1.0 0.03429987 0.03429987 0.00000000 1.0 0.04287484 0.04287484 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