! Pwscf input file created with pymatgen.py ! Compound: Si2N2O &control calculation = 'bands' prefix = 'Si2N2O' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.8190184664364484 celldm(2) = 1.0000000000000004 celldm(3) = 0.9284062558896911 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4495178807307051 nat = 10 ntyp = 3 ecutwfc = 47.00000000 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 O 15.9994 O.rel-pbe-n-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 374 0.00000000 0.00000000 0.00000000 1.0 0.00862356 0.00862356 0.00000000 1.0 0.01724711 0.01724711 0.00000000 1.0 0.02587067 0.02587067 0.00000000 1.0 0.03449423 0.03449423 0.00000000 1.0 0.04311778 0.04311778 0.00000000 1.0 0.05174134 0.05174134 0.00000000 1.0 0.06036490 0.06036490 0.00000000 1.0 0.06898846 0.06898846 0.00000000 1.0 0.07761201 0.07761201 0.00000000 1.0 0.08623557 0.08623557 0.00000000 1.0 0.09485913 0.09485913 0.00000000 1.0 0.10348268 0.10348268 0.00000000 1.0 0.11210624 0.11210624 0.00000000 1.0 0.12072980 0.12072980 0.00000000 1.0 0.12935335 0.12935335 0.00000000 1.0 0.13797691 0.13797691 0.00000000 1.0 0.14660047 0.14660047 0.00000000 1.0 0.15522403 0.15522403 0.00000000 1.0 0.16384758 0.16384758 0.00000000 1.0 0.17247114 0.17247114 0.00000000 1.0 0.18109470 0.18109470 0.00000000 1.0 0.18971825 0.18971825 0.00000000 1.0 0.19834181 0.19834181 0.00000000 1.0 0.20696537 0.20696537 0.00000000 1.0 0.21558892 0.21558892 0.00000000 1.0 0.22421248 0.22421248 0.00000000 1.0 0.23283604 0.23283604 0.00000000 1.0 0.24145959 0.24145959 0.00000000 1.0 0.25008315 0.25008315 0.00000000 1.0 0.25870671 0.25870671 0.00000000 1.0 0.26733027 0.26733027 0.00000000 1.0 0.27595382 0.27595382 0.00000000 1.0 0.28457738 0.28457738 0.00000000 1.0 0.29320094 0.29320094 0.00000000 1.0 0.30182449 0.30182449 0.00000000 1.0 0.31044805 0.31044805 0.00000000 1.0 0.31907161 0.31907161 0.00000000 1.0 0.32769516 0.32769516 0.00000000 1.0 0.33631872 0.33631872 0.00000000 1.0 0.34494228 0.34494228 0.00000000 1.0 0.34494228 0.34494228 0.00000000 1.0 0.32851646 0.35232598 0.00000000 1.0 0.31209063 0.35970968 0.00000000 1.0 0.29566481 0.36709338 0.00000000 1.0 0.27923899 0.37447708 0.00000000 1.0 0.26281316 0.38186078 0.00000000 1.0 0.24638734 0.38924448 0.00000000 1.0 0.22996152 0.39662819 0.00000000 1.0 0.21353570 0.40401189 0.00000000 1.0 0.19710987 0.41139559 0.00000000 1.0 0.18068405 0.41877929 0.00000000 1.0 0.16425823 0.42616299 0.00000000 1.0 0.14783240 0.43354669 0.00000000 1.0 0.13140658 0.44093039 0.00000000 1.0 0.11498076 0.44831409 0.00000000 1.0 0.09855494 0.45569779 0.00000000 1.0 0.08212911 0.46308149 0.00000000 1.0 0.06570329 0.47046520 0.00000000 1.0 0.04927747 0.47784890 0.00000000 1.0 0.03285165 0.48523260 0.00000000 1.0 0.01642582 0.49261630 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01515152 1.0 0.00000000 0.50000000 0.03030303 1.0 0.00000000 0.50000000 0.04545455 1.0 0.00000000 0.50000000 0.06060606 1.0 0.00000000 0.50000000 0.07575758 1.0 0.00000000 0.50000000 0.09090909 1.0 0.00000000 0.50000000 0.10606061 1.0 0.00000000 0.50000000 0.12121212 1.0 0.00000000 0.50000000 0.13636364 1.0 0.00000000 0.50000000 0.15151515 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.18181818 1.0 0.00000000 0.50000000 0.19696970 1.0 0.00000000 0.50000000 0.21212121 1.0 0.00000000 0.50000000 0.22727273 1.0 0.00000000 0.50000000 0.24242424 1.0 0.00000000 0.50000000 0.25757576 1.0 0.00000000 0.50000000 0.27272727 1.0 0.00000000 0.50000000 0.28787879 1.0 0.00000000 0.50000000 0.30303030 1.0 0.00000000 0.50000000 0.31818182 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.34848485 1.0 0.00000000 0.50000000 0.36363636 1.0 0.00000000 0.50000000 0.37878788 1.0 0.00000000 0.50000000 0.39393939 1.0 0.00000000 0.50000000 0.40909091 1.0 0.00000000 0.50000000 0.42424242 1.0 0.00000000 0.50000000 0.43939394 1.0 0.00000000 0.50000000 0.45454545 1.0 0.00000000 0.50000000 0.46969697 1.0 0.00000000 0.50000000 0.48484848 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01642582 0.49261630 0.50000000 1.0 0.03285165 0.48523260 0.50000000 1.0 0.04927747 0.47784890 0.50000000 1.0 0.06570329 0.47046520 0.50000000 1.0 0.08212911 0.46308149 0.50000000 1.0 0.09855494 0.45569779 0.50000000 1.0 0.11498076 0.44831409 0.50000000 1.0 0.13140658 0.44093039 0.50000000 1.0 0.14783240 0.43354669 0.50000000 1.0 0.16425823 0.42616299 0.50000000 1.0 0.18068405 0.41877929 0.50000000 1.0 0.19710987 0.41139559 0.50000000 1.0 0.21353570 0.40401189 0.50000000 1.0 0.22996152 0.39662819 0.50000000 1.0 0.24638734 0.38924448 0.50000000 1.0 0.26281316 0.38186078 0.50000000 1.0 0.27923899 0.37447708 0.50000000 1.0 0.29566481 0.36709338 0.50000000 1.0 0.31209063 0.35970968 0.50000000 1.0 0.32851646 0.35232598 0.50000000 1.0 0.34494228 0.34494228 0.50000000 1.0 0.34494228 0.34494228 0.50000000 1.0 0.33631872 0.33631872 0.50000000 1.0 0.32769516 0.32769516 0.50000000 1.0 0.31907161 0.31907161 0.50000000 1.0 0.31044805 0.31044805 0.50000000 1.0 0.30182449 0.30182449 0.50000000 1.0 0.29320094 0.29320094 0.50000000 1.0 0.28457738 0.28457738 0.50000000 1.0 0.27595382 0.27595382 0.50000000 1.0 0.26733027 0.26733027 0.50000000 1.0 0.25870671 0.25870671 0.50000000 1.0 0.25008315 0.25008315 0.50000000 1.0 0.24145959 0.24145959 0.50000000 1.0 0.23283604 0.23283604 0.50000000 1.0 0.22421248 0.22421248 0.50000000 1.0 0.21558892 0.21558892 0.50000000 1.0 0.20696537 0.20696537 0.50000000 1.0 0.19834181 0.19834181 0.50000000 1.0 0.18971825 0.18971825 0.50000000 1.0 0.18109470 0.18109470 0.50000000 1.0 0.17247114 0.17247114 0.50000000 1.0 0.16384758 0.16384758 0.50000000 1.0 0.15522403 0.15522403 0.50000000 1.0 0.14660047 0.14660047 0.50000000 1.0 0.13797691 0.13797691 0.50000000 1.0 0.12935335 0.12935335 0.50000000 1.0 0.12072980 0.12072980 0.50000000 1.0 0.11210624 0.11210624 0.50000000 1.0 0.10348268 0.10348268 0.50000000 1.0 0.09485913 0.09485913 0.50000000 1.0 0.08623557 0.08623557 0.50000000 1.0 0.07761201 0.07761201 0.50000000 1.0 0.06898846 0.06898846 0.50000000 1.0 0.06036490 0.06036490 0.50000000 1.0 0.05174134 0.05174134 0.50000000 1.0 0.04311778 0.04311778 0.50000000 1.0 0.03449423 0.03449423 0.50000000 1.0 0.02587067 0.02587067 0.50000000 1.0 0.01724711 0.01724711 0.50000000 1.0 0.00862356 0.00862356 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.48484848 1.0 0.00000000 -0.00000000 0.46969697 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 -0.00000000 0.43939394 1.0 -0.00000000 0.00000000 0.42424242 1.0 0.00000000 -0.00000000 0.40909091 1.0 0.00000000 -0.00000000 0.39393939 1.0 -0.00000000 0.00000000 0.37878788 1.0 -0.00000000 0.00000000 0.36363636 1.0 -0.00000000 -0.00000000 0.34848485 1.0 0.00000000 -0.00000000 0.33333333 1.0 -0.00000000 -0.00000000 0.31818182 1.0 0.00000000 -0.00000000 0.30303030 1.0 0.00000000 -0.00000000 0.28787879 1.0 -0.00000000 -0.00000000 0.27272727 1.0 0.00000000 -0.00000000 0.25757576 1.0 0.00000000 0.00000000 0.24242424 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 -0.00000000 0.21212121 1.0 -0.00000000 0.00000000 0.19696970 1.0 -0.00000000 0.00000000 0.18181818 1.0 0.00000000 -0.00000000 0.16666667 1.0 -0.00000000 -0.00000000 0.15151515 1.0 -0.00000000 -0.00000000 0.13636364 1.0 0.00000000 -0.00000000 0.12121212 1.0 0.00000000 -0.00000000 0.10606061 1.0 0.00000000 -0.00000000 0.09090909 1.0 0.00000000 -0.00000000 0.07575758 1.0 -0.00000000 0.00000000 0.06060606 1.0 -0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.03030303 1.0 -0.00000000 0.00000000 0.01515152 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01388889 0.01388889 0.00000000 1.0 -0.02777778 0.02777778 0.00000000 1.0 -0.04166667 0.04166667 0.00000000 1.0 -0.05555556 0.05555556 0.00000000 1.0 -0.06944444 0.06944444 0.00000000 1.0 -0.08333333 0.08333333 0.00000000 1.0 -0.09722222 0.09722222 0.00000000 1.0 -0.11111111 0.11111111 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.13888889 0.13888889 0.00000000 1.0 -0.15277778 0.15277778 0.00000000 1.0 -0.16666667 0.16666667 0.00000000 1.0 -0.18055556 0.18055556 0.00000000 1.0 -0.19444444 0.19444444 0.00000000 1.0 -0.20833333 0.20833333 0.00000000 1.0 -0.22222222 0.22222222 0.00000000 1.0 -0.23611111 0.23611111 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26388889 0.26388889 0.00000000 1.0 -0.27777778 0.27777778 0.00000000 1.0 -0.29166667 0.29166667 0.00000000 1.0 -0.30555556 0.30555556 0.00000000 1.0 -0.31944444 0.31944444 0.00000000 1.0 -0.33333333 0.33333333 0.00000000 1.0 -0.34722222 0.34722222 0.00000000 1.0 -0.36111111 0.36111111 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.38888889 0.38888889 0.00000000 1.0 -0.40277778 0.40277778 0.00000000 1.0 -0.41666667 0.41666667 0.00000000 1.0 -0.43055556 0.43055556 0.00000000 1.0 -0.44444444 0.44444444 0.00000000 1.0 -0.45833333 0.45833333 0.00000000 1.0 -0.47222222 0.47222222 0.00000000 1.0 -0.48611111 0.48611111 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49138568 0.50861432 0.00000000 1.0 -0.48277136 0.51722864 0.00000000 1.0 -0.47415705 0.52584295 0.00000000 1.0 -0.46554273 0.53445727 0.00000000 1.0 -0.45692841 0.54307159 0.00000000 1.0 -0.44831409 0.55168591 0.00000000 1.0 -0.43969977 0.56030023 0.00000000 1.0 -0.43108546 0.56891454 0.00000000 1.0 -0.42247114 0.57752886 0.00000000 1.0 -0.41385682 0.58614318 0.00000000 1.0 -0.40524250 0.59475750 0.00000000 1.0 -0.39662819 0.60337181 0.00000000 1.0 -0.38801387 0.61198613 0.00000000 1.0 -0.37939955 0.62060045 0.00000000 1.0 -0.37078523 0.62921477 0.00000000 1.0 -0.36217091 0.63782909 0.00000000 1.0 -0.35355660 0.64644340 0.00000000 1.0 -0.34494228 0.65505772 0.00000000 1.0 -0.34494228 0.65505772 0.00000000 1.0 -0.34494228 0.65505772 0.01515152 1.0 -0.34494228 0.65505772 0.03030303 1.0 -0.34494228 0.65505772 0.04545455 1.0 -0.34494228 0.65505772 0.06060606 1.0 -0.34494228 0.65505772 0.07575758 1.0 -0.34494228 0.65505772 0.09090909 1.0 -0.34494228 0.65505772 0.10606061 1.0 -0.34494228 0.65505772 0.12121212 1.0 -0.34494228 0.65505772 0.13636364 1.0 -0.34494228 0.65505772 0.15151515 1.0 -0.34494228 0.65505772 0.16666667 1.0 -0.34494228 0.65505772 0.18181818 1.0 -0.34494228 0.65505772 0.19696970 1.0 -0.34494228 0.65505772 0.21212121 1.0 -0.34494228 0.65505772 0.22727273 1.0 -0.34494228 0.65505772 0.24242424 1.0 -0.34494228 0.65505772 0.25757576 1.0 -0.34494228 0.65505772 0.27272727 1.0 -0.34494228 0.65505772 0.28787879 1.0 -0.34494228 0.65505772 0.30303030 1.0 -0.34494228 0.65505772 0.31818182 1.0 -0.34494228 0.65505772 0.33333333 1.0 -0.34494228 0.65505772 0.34848485 1.0 -0.34494228 0.65505772 0.36363636 1.0 -0.34494228 0.65505772 0.37878788 1.0 -0.34494228 0.65505772 0.39393939 1.0 -0.34494228 0.65505772 0.40909091 1.0 -0.34494228 0.65505772 0.42424242 1.0 -0.34494228 0.65505772 0.43939394 1.0 -0.34494228 0.65505772 0.45454545 1.0 -0.34494228 0.65505772 0.46969697 1.0 -0.34494228 0.65505772 0.48484848 1.0 -0.34494228 0.65505772 0.50000000 1.0 -0.34494228 0.65505772 0.50000000 1.0 -0.35355660 0.64644340 0.50000000 1.0 -0.36217091 0.63782909 0.50000000 1.0 -0.37078523 0.62921477 0.50000000 1.0 -0.37939955 0.62060045 0.50000000 1.0 -0.38801387 0.61198613 0.50000000 1.0 -0.39662819 0.60337181 0.50000000 1.0 -0.40524250 0.59475750 0.50000000 1.0 -0.41385682 0.58614318 0.50000000 1.0 -0.42247114 0.57752886 0.50000000 1.0 -0.43108546 0.56891454 0.50000000 1.0 -0.43969977 0.56030023 0.50000000 1.0 -0.44831409 0.55168591 0.50000000 1.0 -0.45692841 0.54307159 0.50000000 1.0 -0.46554273 0.53445727 0.50000000 1.0 -0.47415705 0.52584295 0.50000000 1.0 -0.48277136 0.51722864 0.50000000 1.0 -0.49138568 0.50861432 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48484848 1.0 -0.50000000 0.50000000 0.46969697 1.0 -0.50000000 0.50000000 0.45454545 1.0 -0.50000000 0.50000000 0.43939394 1.0 -0.50000000 0.50000000 0.42424242 1.0 -0.50000000 0.50000000 0.40909091 1.0 -0.50000000 0.50000000 0.39393939 1.0 -0.50000000 0.50000000 0.37878788 1.0 -0.50000000 0.50000000 0.36363636 1.0 -0.50000000 0.50000000 0.34848485 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31818182 1.0 -0.50000000 0.50000000 0.30303030 1.0 -0.50000000 0.50000000 0.28787879 1.0 -0.50000000 0.50000000 0.27272727 1.0 -0.50000000 0.50000000 0.25757576 1.0 -0.50000000 0.50000000 0.24242424 1.0 -0.50000000 0.50000000 0.22727273 1.0 -0.50000000 0.50000000 0.21212121 1.0 -0.50000000 0.50000000 0.19696970 1.0 -0.50000000 0.50000000 0.18181818 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.15151515 1.0 -0.50000000 0.50000000 0.13636364 1.0 -0.50000000 0.50000000 0.12121212 1.0 -0.50000000 0.50000000 0.10606061 1.0 -0.50000000 0.50000000 0.09090909 1.0 -0.50000000 0.50000000 0.07575758 1.0 -0.50000000 0.50000000 0.06060606 1.0 -0.50000000 0.50000000 0.04545455 1.0 -0.50000000 0.50000000 0.03030303 1.0 -0.50000000 0.50000000 0.01515152 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.01388889 0.01388889 0.50000000 1.0 -0.02777778 0.02777778 0.50000000 1.0 -0.04166667 0.04166667 0.50000000 1.0 -0.05555556 0.05555556 0.50000000 1.0 -0.06944444 0.06944444 0.50000000 1.0 -0.08333333 0.08333333 0.50000000 1.0 -0.09722222 0.09722222 0.50000000 1.0 -0.11111111 0.11111111 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.13888889 0.13888889 0.50000000 1.0 -0.15277778 0.15277778 0.50000000 1.0 -0.16666667 0.16666667 0.50000000 1.0 -0.18055556 0.18055556 0.50000000 1.0 -0.19444444 0.19444444 0.50000000 1.0 -0.20833333 0.20833333 0.50000000 1.0 -0.22222222 0.22222222 0.50000000 1.0 -0.23611111 0.23611111 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26388889 0.26388889 0.50000000 1.0 -0.27777778 0.27777778 0.50000000 1.0 -0.29166667 0.29166667 0.50000000 1.0 -0.30555556 0.30555556 0.50000000 1.0 -0.31944444 0.31944444 0.50000000 1.0 -0.33333333 0.33333333 0.50000000 1.0 -0.34722222 0.34722222 0.50000000 1.0 -0.36111111 0.36111111 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.38888889 0.38888889 0.50000000 1.0 -0.40277778 0.40277778 0.50000000 1.0 -0.41666667 0.41666667 0.50000000 1.0 -0.43055556 0.43055556 0.50000000 1.0 -0.44444444 0.44444444 0.50000000 1.0 -0.45833333 0.45833333 0.50000000 1.0 -0.47222222 0.47222222 0.50000000 1.0 -0.48611111 0.48611111 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0