! Pwscf input file created with pymatgen.py ! Compound: MgSiN2 &control calculation = 'bands' prefix = 'MgSiN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1392210266943437 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000002 celldm(4) = -0.6576073482837520 celldm(5) = -0.6576073482837520 celldm(6) = 0.3152146965675039 nat = 8 ntyp = 3 ecutwfc = 59.00000000 ecutrho = 386.00000000 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 Mg 24.3050 Mg.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 349 0.00000000 0.00000000 0.00000000 1.0 0.00000000 -0.00000000 0.00980392 1.0 0.00000000 -0.00000000 0.01960784 1.0 0.00000000 -0.00000000 0.02941176 1.0 0.00000000 -0.00000000 0.03921569 1.0 0.00000000 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