! 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) = 9.8581882720711000 celldm(2) = 1.0000000000000002 celldm(3) = 0.9297780367020659 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4460628033755800 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 0.00864416 0.00864416 0.00000000 1.0 0.01728832 0.01728832 0.00000000 1.0 0.02593248 0.02593248 0.00000000 1.0 0.03457664 0.03457664 0.00000000 1.0 0.04322081 0.04322081 0.00000000 1.0 0.05186497 0.05186497 0.00000000 1.0 0.06050913 0.06050913 0.00000000 1.0 0.06915329 0.06915329 0.00000000 1.0 0.07779745 0.07779745 0.00000000 1.0 0.08644161 0.08644161 0.00000000 1.0 0.09508577 0.09508577 0.00000000 1.0 0.10372993 0.10372993 0.00000000 1.0 0.11237410 0.11237410 0.00000000 1.0 0.12101826 0.12101826 0.00000000 1.0 0.12966242 0.12966242 0.00000000 1.0 0.13830658 0.13830658 0.00000000 1.0 0.14695074 0.14695074 0.00000000 1.0 0.15559490 0.15559490 0.00000000 1.0 0.16423906 0.16423906 0.00000000 1.0 0.17288322 0.17288322 0.00000000 1.0 0.18152739 0.18152739 0.00000000 1.0 0.19017155 0.19017155 0.00000000 1.0 0.19881571 0.19881571 0.00000000 1.0 0.20745987 0.20745987 0.00000000 1.0 0.21610403 0.21610403 0.00000000 1.0 0.22474819 0.22474819 0.00000000 1.0 0.23339235 0.23339235 0.00000000 1.0 0.24203651 0.24203651 0.00000000 1.0 0.25068068 0.25068068 0.00000000 1.0 0.25932484 0.25932484 0.00000000 1.0 0.26796900 0.26796900 0.00000000 1.0 0.27661316 0.27661316 0.00000000 1.0 0.28525732 0.28525732 0.00000000 1.0 0.29390148 0.29390148 0.00000000 1.0 0.30254564 0.30254564 0.00000000 1.0 0.31118980 0.31118980 0.00000000 1.0 0.31983396 0.31983396 0.00000000 1.0 0.32847813 0.32847813 0.00000000 1.0 0.33712229 0.33712229 0.00000000 1.0 0.34576645 0.34576645 0.00000000 1.0 0.34576645 0.34576645 0.00000000 1.0 0.32930138 0.35311090 0.00000000 1.0 0.31283631 0.36045536 0.00000000 1.0 0.29637124 0.36779981 0.00000000 1.0 0.27990617 0.37514427 0.00000000 1.0 0.26344110 0.38248872 0.00000000 1.0 0.24697603 0.38983318 0.00000000 1.0 0.23051097 0.39717763 0.00000000 1.0 0.21404590 0.40452209 0.00000000 1.0 0.19758083 0.41186654 0.00000000 1.0 0.18111576 0.41921100 0.00000000 1.0 0.16465069 0.42655545 0.00000000 1.0 0.14818562 0.43389991 0.00000000 1.0 0.13172055 0.44124436 0.00000000 1.0 0.11525548 0.44858882 0.00000000 1.0 0.09879041 0.45593327 0.00000000 1.0 0.08232534 0.46327773 0.00000000 1.0 0.06586028 0.47062218 0.00000000 1.0 0.04939521 0.47796664 0.00000000 1.0 0.03293014 0.48531109 0.00000000 1.0 0.01646507 0.49265555 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 0.01646507 0.49265555 0.50000000 1.0 0.03293014 0.48531109 0.50000000 1.0 0.04939521 0.47796664 0.50000000 1.0 0.06586028 0.47062218 0.50000000 1.0 0.08232534 0.46327773 0.50000000 1.0 0.09879041 0.45593327 0.50000000 1.0 0.11525548 0.44858882 0.50000000 1.0 0.13172055 0.44124436 0.50000000 1.0 0.14818562 0.43389991 0.50000000 1.0 0.16465069 0.42655545 0.50000000 1.0 0.18111576 0.41921100 0.50000000 1.0 0.19758083 0.41186654 0.50000000 1.0 0.21404590 0.40452209 0.50000000 1.0 0.23051097 0.39717763 0.50000000 1.0 0.24697603 0.38983318 0.50000000 1.0 0.26344110 0.38248872 0.50000000 1.0 0.27990617 0.37514427 0.50000000 1.0 0.29637124 0.36779981 0.50000000 1.0 0.31283631 0.36045536 0.50000000 1.0 0.32930138 0.35311090 0.50000000 1.0 0.34576645 0.34576645 0.50000000 1.0 0.34576645 0.34576645 0.50000000 1.0 0.33712229 0.33712229 0.50000000 1.0 0.32847813 0.32847813 0.50000000 1.0 0.31983396 0.31983396 0.50000000 1.0 0.31118980 0.31118980 0.50000000 1.0 0.30254564 0.30254564 0.50000000 1.0 0.29390148 0.29390148 0.50000000 1.0 0.28525732 0.28525732 0.50000000 1.0 0.27661316 0.27661316 0.50000000 1.0 0.26796900 0.26796900 0.50000000 1.0 0.25932484 0.25932484 0.50000000 1.0 0.25068068 0.25068068 0.50000000 1.0 0.24203651 0.24203651 0.50000000 1.0 0.23339235 0.23339235 0.50000000 1.0 0.22474819 0.22474819 0.50000000 1.0 0.21610403 0.21610403 0.50000000 1.0 0.20745987 0.20745987 0.50000000 1.0 0.19881571 0.19881571 0.50000000 1.0 0.19017155 0.19017155 0.50000000 1.0 0.18152739 0.18152739 0.50000000 1.0 0.17288322 0.17288322 0.50000000 1.0 0.16423906 0.16423906 0.50000000 1.0 0.15559490 0.15559490 0.50000000 1.0 0.14695074 0.14695074 0.50000000 1.0 0.13830658 0.13830658 0.50000000 1.0 0.12966242 0.12966242 0.50000000 1.0 0.12101826 0.12101826 0.50000000 1.0 0.11237410 0.11237410 0.50000000 1.0 0.10372993 0.10372993 0.50000000 1.0 0.09508577 0.09508577 0.50000000 1.0 0.08644161 0.08644161 0.50000000 1.0 0.07779745 0.07779745 0.50000000 1.0 0.06915329 0.06915329 0.50000000 1.0 0.06050913 0.06050913 0.50000000 1.0 0.05186497 0.05186497 0.50000000 1.0 0.04322081 0.04322081 0.50000000 1.0 0.03457664 0.03457664 0.50000000 1.0 0.02593248 0.02593248 0.50000000 1.0 0.01728832 0.01728832 0.50000000 1.0 0.00864416 0.00864416 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 -0.49143147 0.50856853 0.00000000 1.0 -0.48286294 0.51713706 0.00000000 1.0 -0.47429441 0.52570559 0.00000000 1.0 -0.46572588 0.53427412 0.00000000 1.0 -0.45715735 0.54284265 0.00000000 1.0 -0.44858882 0.55141118 0.00000000 1.0 -0.44002029 0.55997971 0.00000000 1.0 -0.43145175 0.56854825 0.00000000 1.0 -0.42288322 0.57711678 0.00000000 1.0 -0.41431469 0.58568531 0.00000000 1.0 -0.40574616 0.59425384 0.00000000 1.0 -0.39717763 0.60282237 0.00000000 1.0 -0.38860910 0.61139090 0.00000000 1.0 -0.38004057 0.61995943 0.00000000 1.0 -0.37147204 0.62852796 0.00000000 1.0 -0.36290351 0.63709649 0.00000000 1.0 -0.35433498 0.64566502 0.00000000 1.0 -0.34576645 0.65423355 0.00000000 1.0 -0.34576645 0.65423355 0.00000000 1.0 -0.34576645 0.65423355 0.01515152 1.0 -0.34576645 0.65423355 0.03030303 1.0 -0.34576645 0.65423355 0.04545455 1.0 -0.34576645 0.65423355 0.06060606 1.0 -0.34576645 0.65423355 0.07575758 1.0 -0.34576645 0.65423355 0.09090909 1.0 -0.34576645 0.65423355 0.10606061 1.0 -0.34576645 0.65423355 0.12121212 1.0 -0.34576645 0.65423355 0.13636364 1.0 -0.34576645 0.65423355 0.15151515 1.0 -0.34576645 0.65423355 0.16666667 1.0 -0.34576645 0.65423355 0.18181818 1.0 -0.34576645 0.65423355 0.19696970 1.0 -0.34576645 0.65423355 0.21212121 1.0 -0.34576645 0.65423355 0.22727273 1.0 -0.34576645 0.65423355 0.24242424 1.0 -0.34576645 0.65423355 0.25757576 1.0 -0.34576645 0.65423355 0.27272727 1.0 -0.34576645 0.65423355 0.28787879 1.0 -0.34576645 0.65423355 0.30303030 1.0 -0.34576645 0.65423355 0.31818182 1.0 -0.34576645 0.65423355 0.33333333 1.0 -0.34576645 0.65423355 0.34848485 1.0 -0.34576645 0.65423355 0.36363636 1.0 -0.34576645 0.65423355 0.37878788 1.0 -0.34576645 0.65423355 0.39393939 1.0 -0.34576645 0.65423355 0.40909091 1.0 -0.34576645 0.65423355 0.42424242 1.0 -0.34576645 0.65423355 0.43939394 1.0 -0.34576645 0.65423355 0.45454545 1.0 -0.34576645 0.65423355 0.46969697 1.0 -0.34576645 0.65423355 0.48484848 1.0 -0.34576645 0.65423355 0.50000000 1.0 -0.34576645 0.65423355 0.50000000 1.0 -0.35433498 0.64566502 0.50000000 1.0 -0.36290351 0.63709649 0.50000000 1.0 -0.37147204 0.62852796 0.50000000 1.0 -0.38004057 0.61995943 0.50000000 1.0 -0.38860910 0.61139090 0.50000000 1.0 -0.39717763 0.60282237 0.50000000 1.0 -0.40574616 0.59425384 0.50000000 1.0 -0.41431469 0.58568531 0.50000000 1.0 -0.42288322 0.57711678 0.50000000 1.0 -0.43145175 0.56854825 0.50000000 1.0 -0.44002029 0.55997971 0.50000000 1.0 -0.44858882 0.55141118 0.50000000 1.0 -0.45715735 0.54284265 0.50000000 1.0 -0.46572588 0.53427412 0.50000000 1.0 -0.47429441 0.52570559 0.50000000 1.0 -0.48286294 0.51713706 0.50000000 1.0 -0.49143147 0.50856853 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