! 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) = 9.8367936108143663 celldm(2) = 1.0000000000000002 celldm(3) = 0.9290339153560250 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.4478777998414984 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 0.00863333 0.00863333 0.00000000 1.0 0.01726665 0.01726665 0.00000000 1.0 0.02589998 0.02589998 0.00000000 1.0 0.03453330 0.03453330 0.00000000 1.0 0.04316663 0.04316663 0.00000000 1.0 0.05179995 0.05179995 0.00000000 1.0 0.06043328 0.06043328 0.00000000 1.0 0.06906660 0.06906660 0.00000000 1.0 0.07769993 0.07769993 0.00000000 1.0 0.08633325 0.08633325 0.00000000 1.0 0.09496658 0.09496658 0.00000000 1.0 0.10359990 0.10359990 0.00000000 1.0 0.11223323 0.11223323 0.00000000 1.0 0.12086655 0.12086655 0.00000000 1.0 0.12949988 0.12949988 0.00000000 1.0 0.13813320 0.13813320 0.00000000 1.0 0.14676653 0.14676653 0.00000000 1.0 0.15539985 0.15539985 0.00000000 1.0 0.16403318 0.16403318 0.00000000 1.0 0.17266651 0.17266651 0.00000000 1.0 0.18129983 0.18129983 0.00000000 1.0 0.18993316 0.18993316 0.00000000 1.0 0.19856648 0.19856648 0.00000000 1.0 0.20719981 0.20719981 0.00000000 1.0 0.21583313 0.21583313 0.00000000 1.0 0.22446646 0.22446646 0.00000000 1.0 0.23309978 0.23309978 0.00000000 1.0 0.24173311 0.24173311 0.00000000 1.0 0.25036643 0.25036643 0.00000000 1.0 0.25899976 0.25899976 0.00000000 1.0 0.26763308 0.26763308 0.00000000 1.0 0.27626641 0.27626641 0.00000000 1.0 0.28489973 0.28489973 0.00000000 1.0 0.29353306 0.29353306 0.00000000 1.0 0.30216638 0.30216638 0.00000000 1.0 0.31079971 0.31079971 0.00000000 1.0 0.31943304 0.31943304 0.00000000 1.0 0.32806636 0.32806636 0.00000000 1.0 0.33669969 0.33669969 0.00000000 1.0 0.34533301 0.34533301 0.00000000 1.0 0.34533301 0.34533301 0.00000000 1.0 0.32888858 0.35269811 0.00000000 1.0 0.31244415 0.36006320 0.00000000 1.0 0.29599972 0.36742830 0.00000000 1.0 0.27955529 0.37479339 0.00000000 1.0 0.26311087 0.38215848 0.00000000 1.0 0.24666644 0.38952358 0.00000000 1.0 0.23022201 0.39688867 0.00000000 1.0 0.21377758 0.40425377 0.00000000 1.0 0.19733315 0.41161886 0.00000000 1.0 0.18088872 0.41898396 0.00000000 1.0 0.16444429 0.42634905 0.00000000 1.0 0.14799986 0.43371415 0.00000000 1.0 0.13155543 0.44107924 0.00000000 1.0 0.11511100 0.44844434 0.00000000 1.0 0.09866657 0.45580943 0.00000000 1.0 0.08222215 0.46317453 0.00000000 1.0 0.06577772 0.47053962 0.00000000 1.0 0.04933329 0.47790472 0.00000000 1.0 0.03288886 0.48526981 0.00000000 1.0 0.01644443 0.49263491 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 0.01644443 0.49263491 0.50000000 1.0 0.03288886 0.48526981 0.50000000 1.0 0.04933329 0.47790472 0.50000000 1.0 0.06577772 0.47053962 0.50000000 1.0 0.08222215 0.46317453 0.50000000 1.0 0.09866657 0.45580943 0.50000000 1.0 0.11511100 0.44844434 0.50000000 1.0 0.13155543 0.44107924 0.50000000 1.0 0.14799986 0.43371415 0.50000000 1.0 0.16444429 0.42634905 0.50000000 1.0 0.18088872 0.41898396 0.50000000 1.0 0.19733315 0.41161886 0.50000000 1.0 0.21377758 0.40425377 0.50000000 1.0 0.23022201 0.39688867 0.50000000 1.0 0.24666644 0.38952358 0.50000000 1.0 0.26311087 0.38215848 0.50000000 1.0 0.27955529 0.37479339 0.50000000 1.0 0.29599972 0.36742830 0.50000000 1.0 0.31244415 0.36006320 0.50000000 1.0 0.32888858 0.35269811 0.50000000 1.0 0.34533301 0.34533301 0.50000000 1.0 0.34533301 0.34533301 0.50000000 1.0 0.33669969 0.33669969 0.50000000 1.0 0.32806636 0.32806636 0.50000000 1.0 0.31943304 0.31943304 0.50000000 1.0 0.31079971 0.31079971 0.50000000 1.0 0.30216638 0.30216638 0.50000000 1.0 0.29353306 0.29353306 0.50000000 1.0 0.28489973 0.28489973 0.50000000 1.0 0.27626641 0.27626641 0.50000000 1.0 0.26763308 0.26763308 0.50000000 1.0 0.25899976 0.25899976 0.50000000 1.0 0.25036643 0.25036643 0.50000000 1.0 0.24173311 0.24173311 0.50000000 1.0 0.23309978 0.23309978 0.50000000 1.0 0.22446646 0.22446646 0.50000000 1.0 0.21583313 0.21583313 0.50000000 1.0 0.20719981 0.20719981 0.50000000 1.0 0.19856648 0.19856648 0.50000000 1.0 0.18993316 0.18993316 0.50000000 1.0 0.18129983 0.18129983 0.50000000 1.0 0.17266651 0.17266651 0.50000000 1.0 0.16403318 0.16403318 0.50000000 1.0 0.15539985 0.15539985 0.50000000 1.0 0.14676653 0.14676653 0.50000000 1.0 0.13813320 0.13813320 0.50000000 1.0 0.12949988 0.12949988 0.50000000 1.0 0.12086655 0.12086655 0.50000000 1.0 0.11223323 0.11223323 0.50000000 1.0 0.10359990 0.10359990 0.50000000 1.0 0.09496658 0.09496658 0.50000000 1.0 0.08633325 0.08633325 0.50000000 1.0 0.07769993 0.07769993 0.50000000 1.0 0.06906660 0.06906660 0.50000000 1.0 0.06043328 0.06043328 0.50000000 1.0 0.05179995 0.05179995 0.50000000 1.0 0.04316663 0.04316663 0.50000000 1.0 0.03453330 0.03453330 0.50000000 1.0 0.02589998 0.02589998 0.50000000 1.0 0.01726665 0.01726665 0.50000000 1.0 0.00863333 0.00863333 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 -0.49140739 0.50859261 0.00000000 1.0 -0.48281478 0.51718522 0.00000000 1.0 -0.47422217 0.52577783 0.00000000 1.0 -0.46562956 0.53437044 0.00000000 1.0 -0.45703695 0.54296305 0.00000000 1.0 -0.44844434 0.55155566 0.00000000 1.0 -0.43985173 0.56014827 0.00000000 1.0 -0.43125912 0.56874088 0.00000000 1.0 -0.42266651 0.57733349 0.00000000 1.0 -0.41407389 0.58592611 0.00000000 1.0 -0.40548128 0.59451872 0.00000000 1.0 -0.39688867 0.60311133 0.00000000 1.0 -0.38829606 0.61170394 0.00000000 1.0 -0.37970345 0.62029655 0.00000000 1.0 -0.37111084 0.62888916 0.00000000 1.0 -0.36251823 0.63748177 0.00000000 1.0 -0.35392562 0.64607438 0.00000000 1.0 -0.34533301 0.65466699 0.00000000 1.0 -0.34533301 0.65466699 0.00000000 1.0 -0.34533301 0.65466699 0.01515152 1.0 -0.34533301 0.65466699 0.03030303 1.0 -0.34533301 0.65466699 0.04545455 1.0 -0.34533301 0.65466699 0.06060606 1.0 -0.34533301 0.65466699 0.07575758 1.0 -0.34533301 0.65466699 0.09090909 1.0 -0.34533301 0.65466699 0.10606061 1.0 -0.34533301 0.65466699 0.12121212 1.0 -0.34533301 0.65466699 0.13636364 1.0 -0.34533301 0.65466699 0.15151515 1.0 -0.34533301 0.65466699 0.16666667 1.0 -0.34533301 0.65466699 0.18181818 1.0 -0.34533301 0.65466699 0.19696970 1.0 -0.34533301 0.65466699 0.21212121 1.0 -0.34533301 0.65466699 0.22727273 1.0 -0.34533301 0.65466699 0.24242424 1.0 -0.34533301 0.65466699 0.25757576 1.0 -0.34533301 0.65466699 0.27272727 1.0 -0.34533301 0.65466699 0.28787879 1.0 -0.34533301 0.65466699 0.30303030 1.0 -0.34533301 0.65466699 0.31818182 1.0 -0.34533301 0.65466699 0.33333333 1.0 -0.34533301 0.65466699 0.34848485 1.0 -0.34533301 0.65466699 0.36363636 1.0 -0.34533301 0.65466699 0.37878788 1.0 -0.34533301 0.65466699 0.39393939 1.0 -0.34533301 0.65466699 0.40909091 1.0 -0.34533301 0.65466699 0.42424242 1.0 -0.34533301 0.65466699 0.43939394 1.0 -0.34533301 0.65466699 0.45454545 1.0 -0.34533301 0.65466699 0.46969697 1.0 -0.34533301 0.65466699 0.48484848 1.0 -0.34533301 0.65466699 0.50000000 1.0 -0.34533301 0.65466699 0.50000000 1.0 -0.35392562 0.64607438 0.50000000 1.0 -0.36251823 0.63748177 0.50000000 1.0 -0.37111084 0.62888916 0.50000000 1.0 -0.37970345 0.62029655 0.50000000 1.0 -0.38829606 0.61170394 0.50000000 1.0 -0.39688867 0.60311133 0.50000000 1.0 -0.40548128 0.59451872 0.50000000 1.0 -0.41407389 0.58592611 0.50000000 1.0 -0.42266651 0.57733349 0.50000000 1.0 -0.43125912 0.56874088 0.50000000 1.0 -0.43985173 0.56014827 0.50000000 1.0 -0.44844434 0.55155566 0.50000000 1.0 -0.45703695 0.54296305 0.50000000 1.0 -0.46562956 0.53437044 0.50000000 1.0 -0.47422217 0.52577783 0.50000000 1.0 -0.48281478 0.51718522 0.50000000 1.0 -0.49140739 0.50859261 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