! Pwscf input file created with pymatgen.py ! Compound: Na5LiN2 &control calculation = 'bands' prefix = 'Na5LiN2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.0464102677831999 celldm(2) = 1.0877494099978544 celldm(3) = 1.7619609525852820 celldm(4) = -0.0202444362475352 celldm(5) = -0.0092501131167970 celldm(6) = -0.0090755875186754 nat = 8 ntyp = 3 ecutwfc = 103.00000000 ecutrho = 411.00000000 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 Li 6.9410 Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF Na 22.9898 Na.rel-pbe-spnl-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 327 0.00000000 -0.50000000 0.00000000 1.0 0.00000000 -0.48717949 0.00000000 1.0 0.00000000 -0.47435897 0.00000000 1.0 0.00000000 -0.46153846 0.00000000 1.0 0.00000000 -0.44871795 0.00000000 1.0 0.00000000 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