[Thu Sep 26 21:32:30 CST 2024] [MD] [warn] 'Starting MedeA Core 3.8.1' Opening the database Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db Nudged Elastic Band for mapping the minimum energy path between the initial system Untitled and the final system Untitled with 9 intermediate images and a spring constant of 0.1 eV/Ang^2. The initial images are created from linear interpolation. In a second step, transition states are searched for all identified saddle points by the Elastic Band Methods. In a last step, optimization of transition states by the RMM-DIIS algorithm is attempted. Optimization parameters for the first step: Convergence: 0.25 eV/Ang Number of steps: 150 Diagonal elements of the inverse Hessian are initially set to 0.001 Ang^2/eV. ------------------------------------------------------------------------ VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and real space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 1x2x2 mesh. This corresponds to actual k-spacings of 0.419 x 0.262 x 0.262 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. Other non-default parameters: VASP version is for GPUs Maximum iterations is 200 ========================================== Using version 4.0 GGA-PBE / PAW potentials: N PAW_PBE N 08Apr2002 Si PAW_PBE Si 05Jan2001 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 VASP energy of initial and final boundary images in kJ/mol per cell: Image Energy (kJ/mol) ------------------- ----------------------- neb0_image00 -12975.264 neb0_image10 -12895.504 Total and image energies below are given with respect to the energy of the initial boundary image in kJ/mol per cell Iter Energy_total max grad image01 image02 image03 image04 image05 image06 image07 image08 image09 Iter_accepted ---- ------------ --------- ------------ ------------ ------------ ------------ ------------ ------------ ------------ ------------ ------------ ------------- 1 -36.99 1.47526 -3.470 -6.091 -8.237 -10.104 -11.556 -11.903 -9.549 -0.242 24.161 2 -37.57 1.43144 -3.488 -6.103 -8.246 -10.109 -11.558 -11.905 -9.560 -0.324 23.725 1 3 -44.33 0.91077 -3.561 -6.146 -8.276 -10.131 -11.570 -11.912 -9.673 -1.330 18.266 2 4 -44.81 0.93859 -3.550 -6.139 -8.270 -10.129 -11.570 -11.913 -9.680 -1.410 17.857 3 5 -48.59 1.31595 -3.486 -6.090 -8.244 -10.125 -11.575 -11.917 -9.749 -2.101 14.696 4 6 -51.35 1.20341 -3.501 -6.105 -8.262 -10.142 -11.582 -11.919 -9.814 -2.634 12.611 5 7 -53.38 0.74833 -3.563 -6.150 -8.297 -10.164 -11.589 -11.921 -9.872 -3.034 11.205 6 8 -54.04 0.81737 -3.607 -6.180 -8.313 -10.172 -11.592 -11.922 -9.889 -3.140 10.771 7 9 -54.47 0.74384 -3.645 -6.203 -8.327 -10.177 -11.593 -11.923 -9.898 -3.190 10.491 8 10 -54.98 0.54984 -3.682 -6.227 -8.340 -10.183 -11.593 -11.924 -9.910 -3.266 10.146 9 11 -55.91 0.67497 -3.717 -6.247 -8.354 -10.191 -11.598 -11.926 -9.939 -3.457 9.519 10 12 -56.90 0.63896 -3.733 -6.256 -8.362 -10.198 -11.599 -11.927 -9.977 -3.706 8.856 11 13 -57.64 0.61283 -3.743 -6.260 -8.367 -10.202 -11.603 -11.928 -10.009 -3.896 8.369 12 14 -58.12 0.61634 -3.748 -6.259 -8.370 -10.204 -11.604 -11.929 -10.031 -4.014 8.042 13 15 -58.59 0.53506 -3.752 -6.259 -8.371 -10.205 -11.604 -11.930 -10.051 -4.119 7.697 14 16 -59.47 0.50738 -3.752 -6.255 -8.370 -10.205 -11.605 -11.931 -10.086 -4.309 7.039 15 17 -60.64 0.53976 -3.736 -6.240 -8.364 -10.204 -11.607 -11.933 -10.126 -4.569 6.144 16 18 -61.76 0.56356 -3.696 -6.213 -8.351 -10.201 -11.608 -11.935 -10.157 -4.836 5.238 17 19 -62.31 0.46553 -3.669 -6.197 -8.344 -10.199 -11.609 -11.935 -10.166 -4.963 4.772 18 20 -62.53 0.39159 -3.677 -6.207 -8.348 -10.202 -11.610 -11.935 -10.166 -4.994 4.606 19 21 -62.87 0.33748 -3.714 -6.231 -8.363 -10.209 -11.612 -11.936 -10.173 -5.044 4.409 20 22 -63.71 0.24749 -3.778 -6.271 -8.389 -10.223 -11.616 -11.939 -10.208 -5.226 3.939 21 Iterations: 21 using 22 calls to the function Energy: -116841.08574956 Search the transition state for maximum 1 between image 0 and image 1 by the climbing image NEB method: -------------------------------------------------------------------------------------------------------- Iter Energy_total max grad image01 Climbing Iter_accepted ---- ------------ --------- ------------ -------- ------------- 1 -2.11 0.16207 -2.111 --- 2 -2.12 0.14867 -2.122 1 1 3 -2.15 0.30040 -2.146 1 2 4 -2.20 0.12115 -2.203 1 3 5 -2.21 0.11282 -2.205 1 4 6 -2.23 0.06726 -2.233 1 5 Iterations: 5 using 6 calls to the function Energy: -12977.49707180 Search the transition state for maximum 2 between image 9 and image 10 by the climbing image NEB method: -------------------------------------------------------------------------------------------------------- Iter Energy_total max grad image01 Climbing Iter_accepted ---- ------------ --------- ------------ -------- ------------- 1 24.93 0.96301 24.932 --- 2 24.71 0.58332 24.705 1 1 3 74.53 5.08757 74.527 1 4 25.89 2.33287 25.888 1 5 22.56 1.01879 22.556 1 2 6 22.43 0.87511 22.426 1 3 7 21.93 0.41222 21.935 1 4 8 21.34 0.33398 21.339 1 5 9 20.51 0.53585 20.513 1 6 10 19.99 0.49385 19.985 1 7 11 19.77 0.44435 19.769 1 8 12 19.58 0.46648 19.576 1 9 13 19.27 0.51243 19.269 1 10 14 18.93 0.59458 18.927 1 11 15 18.77 0.67026 18.766 1 12 16 18.86 0.68111 18.863 1 13 17 19.04 0.65007 19.036 1 14 18 19.21 0.59912 19.208 1 15 19 19.36 0.54508 19.365 1 16 20 19.36 0.55067 19.359 1 17 21 19.17 0.58010 19.165 1 18 22 18.97 0.58286 18.970 1 19 23 18.82 0.58810 18.819 1 20 24 18.81 0.62443 18.806 1 21 25 19.18 0.63081 19.185 1 22 26 20.07 0.70096 20.073 1 23 27 20.99 0.70596 20.993 1 24 28 21.77 0.67231 21.769 1 25 29 23.30 0.69168 23.302 1 26 30 26.14 0.81589 26.143 1 27 31 30.77 1.01944 30.765 1 28 32 34.29 1.15053 34.288 1 29 33 34.17 1.13898 34.169 1 30 34 33.09 1.00883 33.087 1 31 35 32.68 0.97608 32.684 1 32 36 33.85 1.27868 33.850 1 33 37 38.50 1.45194 38.503 1 34 38 45.52 1.44358 45.520 1 35 39 64.26 1.73671 64.264 1 40 50.75 1.45225 50.751 1 36 41 76.48 3.03736 76.480 1 42 53.85 1.44820 53.850 1 37 43 99.64 2.94352 99.643 1 44 60.79 1.47847 60.794 1 38 45 68.17 1.91746 68.166 1 39 46 74.02 2.88963 74.016 1 47 69.99 2.09411 69.994 1 40 48 79.09 3.56456 79.091 1 41 49 66.42 2.83601 66.416 1 42 50 73.08 3.63706 73.082 1 51 108.17 4.82830 108.168 1 52 246.55 5.83527 246.551 1 53 101.99 4.79634 101.989 1 54 223.13 5.55572 223.128 1 43 55 201.68 4.80250 201.677 1 44 56 260.95 4.29589 260.949 1 45 57 395.76 4.55177 395.757 1 46 58 556.91 4.93315 556.913 1 47 59 1618.85 6.43574 1618.851 1 48 60 1863.98 7.61210 1863.983 1 49 61 2772.14 5.80788 2772.137 1 50 62 4066.13 26.35546 4066.126 1 51 63 14677.68 279.39336 14677.675 1 64 4681.59 22.63062 4681.592 1 52 65 4503.67 7.95812 4503.667 1 66 4919.99 11.29048 4919.994 1 67 7517.50 60.40338 7517.503 1 68 12719.92 184.37073 12719.916 1 69 4696.53 20.76441 4696.531 1 70 4700.34 18.61497 4700.338 1 71 4661.97 14.32928 4661.967 1 72 4516.37 7.62193 4516.372 1 73 4759.97 10.10631 4759.967 1 74 4559.99 9.50184 4559.987 1 75 4612.67 8.96619 4612.667 1 53 76 9206.88 8.48529 9206.885 1 54 77 8515.96 19.47807 8515.958 1 78 9141.98 9.99924 9141.980 1 79 8874.91 11.50243 8874.913 1 80 9204.96 8.78582 9204.963 1 81 9199.39 9.03352 9199.385 1 82 9206.76 8.54637 9206.758 1 83 9206.51 8.60607 9206.506 1 84 9205.60 8.72593 9205.603 1 85 9202.11 8.91385 9202.105 1 86 9206.80 8.53432 9206.797 1 87 9206.62 8.58301 9206.622 1 88 9206.03 8.67944 9206.027 1 89 9203.81 8.81573 9203.808 1 90 9206.82 8.52409 9206.818 1 91 9206.70 8.56387 9206.699 1 92 9206.31 8.64074 9206.308 1 93 9204.88 8.79186 9204.877 1 94 9199.01 9.04914 9199.014 1 95 9206.75 8.54846 9206.751 1 96 9206.49 8.60888 9206.493 1 97 9205.55 8.73165 9205.547 1 98 9201.88 8.92522 9201.875 1 99 9206.79 8.53564 9206.789 1 100 9206.61 8.58588 9206.611 1 101 9205.99 8.68434 9205.991 1 102 9203.66 8.82409 9203.662 1 103 9206.82 8.52498 9206.816 1 104 9206.69 8.56581 9206.691 1 105 9206.28 8.64465 9206.283 1 106 9204.79 8.79987 9204.787 1 107 9198.62 9.06455 9198.621 1 108 9206.75 8.54981 9206.746 1 109 9206.48 8.61246 9206.480 1 110 9205.49 8.73796 9205.488 1 111 9201.63 8.93483 9201.630 1 112 9206.79 8.53671 9206.786 1 113 9206.60 8.58948 9206.603 1 114 9205.95 8.68897 9205.951 1 115 9203.51 8.83419 9203.508 1 116 9206.81 8.52578 9206.814 1 117 9206.68 8.56796 9206.684 1 118 9206.26 8.64817 9206.258 1 119 9204.69 8.80745 9204.694 1 120 9198.21 9.08042 9198.212 1 121 9206.74 8.55153 9206.743 1 122 9206.46 8.61493 9206.461 1 123 9205.43 8.74423 9205.426 1 124 9201.37 8.94851 9201.371 1 125 9206.78 8.53812 9206.784 1 126 9206.59 8.59173 9206.593 1 127 9205.91 8.69393 9205.912 1 128 9203.35 8.84459 9203.347 1 129 9206.81 8.52707 9206.812 1 130 9206.68 8.56965 9206.680 1 131 9206.23 8.65032 9206.229 1 132 9204.59 8.81542 9204.593 1 133 9197.78 9.09577 9197.777 1 134 9206.74 8.55316 9206.739 1 135 9206.44 8.61784 9206.443 1 136 9205.36 8.75013 9205.363 1 137 9201.10 8.96241 9201.102 1 138 9206.78 8.53917 9206.779 1 139 9206.58 8.59303 9206.579 1 140 9205.87 8.69861 9205.870 1 141 9203.18 8.85515 9203.180 1 142 9206.81 8.52814 9206.809 1 143 9206.67 8.57186 9206.672 1 144 9206.20 8.65396 9206.202 1 145 9204.49 8.82291 9204.487 1 146 9197.32 9.11331 9197.321 1 147 9206.73 8.55458 9206.732 1 148 9206.43 8.62122 9206.425 1 149 9205.30 8.75682 9205.296 1 150 9200.82 8.97432 9200.818 1 ========================================================= ========================================================= !!!! WARNING MESSAGE !!!! ========================================================= The optimization did not converge in the number of iterations allowed! ========================================================= ========================================================= Using version 4.0 GGA-PBE / PAW potentials: N PAW_PBE N 08Apr2002 Si PAW_PBE Si 05Jan2001 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 Results for the attempted optimization of transition state 1: ------------------------------------------------------------ There are 4 symmetry-unique k-points The plane wave cutoff is 400.00 eV stdout ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from transitionstate1 VASP.out or transitionstate1 OSZICAR.out. ========================================================= ========================================================= VASP energy: -134.516724 eV for Si6N3OH19 cell Initial VASP energy: -134.479170 eV for Si6N3OH19 cell Relaxation energy: -0.037554 eV gained after 100 optimization steps. Electronic contributions: Empirical Formula Cell Si6N3OH19 Si6N3OH19 ----------------- ----------------- VASP Energy -134.516724 -134.516724 eV = -12978.888 -12978.888 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 15.000000 b 12.000000 c 12.000000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 2160.000000 Ang^3 Density: 0.189 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: -235.647 MPa = -2.356 kbar XX YY ZZ YZ XZ XY Stress: 217.655 246.418 242.868 3.018 6.069 -14.769 MPa = 2.177 2.464 2.429 0.030 0.061 -0.148 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- N1 0.2506 0.4884 0.5234 0.2552 0.4878 0.5216 Si1 0.3192 0.6033 0.5440 0.3237 0.6029 0.5422 Si2 0.1354 0.4990 0.4994 0.1403 0.4986 0.4971 Si3 0.2956 0.3532 0.5285 0.2996 0.3525 0.5278 O 0.3922 0.6229 0.4408 0.3960 0.6236 0.4391 H1 0.2608 0.7029 0.5570 0.2644 0.7015 0.5575 H2 0.3785 0.5842 0.6415 0.3831 0.5835 0.6396 H3 0.1111 0.6195 0.4967 0.1160 0.6192 0.4956 H4 0.0842 0.4417 0.5895 0.0896 0.4403 0.5868 H5 0.1111 0.4463 0.3906 0.1156 0.4471 0.3880 H6 0.3578 0.3327 0.4334 0.3609 0.3292 0.4324 H7 0.2196 0.2731 0.5205 0.2230 0.2730 0.5223 H8 0.3452 0.3355 0.6349 0.3499 0.3358 0.6338 H10 0.3692 0.6445 0.3683 0.3723 0.6435 0.3664 N3 0.7812 0.4660 0.5473 0.7765 0.4677 0.5479 Si4 0.7417 0.4486 0.4110 0.7387 0.4493 0.4114 Si5 0.8843 0.5272 0.5745 0.8793 0.5283 0.5786 Si6 0.7167 0.4155 0.6578 0.7124 0.4148 0.6579 N4 0.6292 0.4235 0.4143 0.6257 0.4254 0.4143 H11 0.7666 0.5516 0.3479 0.7655 0.5507 0.3471 H12 0.7828 0.3490 0.3565 0.7784 0.3483 0.3580 H13 0.9291 0.5499 0.4654 0.9295 0.5440 0.4719 H14 0.9428 0.4517 0.6415 0.9323 0.4546 0.6536 H15 0.8755 0.6347 0.6367 0.8701 0.6393 0.6341 H16 0.6333 0.4810 0.6761 0.6279 0.4777 0.6757 H17 0.7733 0.4264 0.7601 0.7687 0.4275 0.7602 H18 0.6924 0.2956 0.6428 0.6911 0.2942 0.6424 H19 0.6040 0.3519 0.3819 0.5996 0.3567 0.3775 H20 0.5811 0.4830 0.4240 0.5791 0.4860 0.4256 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- N1 0.0018 -0.0005 -0.0003 0.0275 -0.0058 -0.0039 Si1 0.0009 -0.0008 -0.0005 0.0135 -0.0092 -0.0056 Si2 0.0001 0.0004 0.0000 0.0021 0.0043 0.0004 Si3 -0.0004 0.0004 0.0005 -0.0055 0.0049 0.0057 O 0.0022 -0.0005 -0.0024 0.0330 -0.0055 -0.0293 H1 0.0004 0.0001 0.0001 0.0057 0.0015 0.0015 H2 0.0004 -0.0006 -0.0001 0.0059 -0.0075 -0.0013 H3 0.0002 -0.0002 -0.0005 0.0027 -0.0020 -0.0062 H4 0.0003 0.0000 -0.0005 0.0047 0.0002 -0.0064 H5 0.0003 -0.0002 -0.0004 0.0047 -0.0029 -0.0050 H6 0.0002 0.0005 -0.0002 0.0023 0.0057 -0.0028 H7 0.0006 -0.0003 0.0004 0.0086 -0.0038 0.0051 H8 0.0006 0.0001 -0.0002 0.0090 0.0007 -0.0029 H10 0.0008 -0.0005 0.0019 0.0127 -0.0056 0.0228 N3 -0.0015 -0.0001 0.0008 -0.0218 -0.0009 0.0101 Si4 0.0008 -0.0000 0.0004 0.0122 -0.0005 0.0045 Si5 -0.0002 0.0001 0.0004 -0.0027 0.0016 0.0047 Si6 0.0000 -0.0006 0.0001 0.0006 -0.0067 0.0014 N4 -0.0019 0.0030 0.0008 -0.0282 0.0360 0.0090 maximum gradient = 0.0465 H11 0.0001 0.0000 0.0009 0.0016 0.0000 0.0106 H12 -0.0006 0.0000 0.0001 -0.0085 0.0005 0.0009 H13 -0.0006 -0.0003 -0.0003 -0.0096 -0.0042 -0.0036 H14 -0.0007 0.0005 0.0005 -0.0112 0.0057 0.0056 H15 -0.0006 0.0005 -0.0007 -0.0089 0.0064 -0.0084 H16 -0.0007 -0.0001 -0.0007 -0.0104 -0.0012 -0.0082 H17 -0.0013 -0.0002 0.0007 -0.0188 -0.0025 0.0078 H18 -0.0007 -0.0004 0.0003 -0.0100 -0.0048 0.0030 H19 -0.0011 -0.0002 -0.0007 -0.0170 -0.0026 -0.0088 H20 0.0004 -0.0002 -0.0001 0.0058 -0.0020 -0.0007 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- N1 0.969 2.195 0.006 3.170 Si1 0.681 0.970 0.263 1.914 Si2 0.694 0.988 0.168 1.849 Si3 0.692 0.992 0.164 1.849 O 1.246 2.940 0.010 4.197 H1 0.151 0.001 0.000 0.152 H2 0.152 0.001 0.000 0.152 H3 0.150 0.001 0.000 0.151 H4 0.150 0.001 0.000 0.151 H5 0.150 0.001 0.000 0.151 H6 0.150 0.001 0.000 0.151 H7 0.150 0.001 0.000 0.150 H8 0.150 0.001 0.000 0.150 H10 0.154 0.006 0.000 0.160 N3 0.969 2.199 0.006 3.174 Si4 0.678 0.982 0.240 1.901 Si5 0.692 0.991 0.170 1.853 Si6 0.691 0.987 0.168 1.846 N4 0.957 2.249 0.013 3.219 H11 0.151 0.001 0.000 0.152 H12 0.152 0.001 0.000 0.152 H13 0.150 0.001 0.000 0.151 H14 0.150 0.001 0.000 0.151 H15 0.150 0.001 0.000 0.151 H16 0.150 0.001 0.000 0.151 H17 0.150 0.001 0.000 0.151 H18 0.150 0.001 0.000 0.151 H19 0.161 0.004 0.000 0.165 H20 0.159 0.004 0.000 0.164 Analysis of the electronic structure: The system is an insulator with a direct gap of 4.676 eV. The valence band (#32) maximum is located near (0.00 0.50 0.50), at -0.162 eV with respect to the Fermi level. The conduction band (#33) minimum is located near (0.00 0.50 0.50), at 4.514 eV with respect to the Fermi level. The center of the gap is located at 2.175629 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Using version 4.0 GGA-PBE / PAW potentials: N PAW_PBE N 08Apr2002 Si PAW_PBE Si 05Jan2001 O PAW_PBE O 08Apr2002 H PAW_PBE H 15Jun2001 Results for the attempted optimization of transition state 2: ------------------------------------------------------------ There are 4 symmetry-unique k-points The plane wave cutoff is 400.00 eV stdout ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from transitionstate2 VASP.out or transitionstate2 OSZICAR.out. WARNING: Highest bands are occupied! The number of bands (47) might be too small! ========================================================= ========================================================= VASP energy: -20.792519 eV for Si6N3OH19 cell Initial VASP energy: -39.119385 eV for Si6N3OH19 cell Relaxation energy: 18.326866 eV gained after 100 optimization steps. Electronic contributions: Empirical Formula Cell Si6N3OH19 Si6N3OH19 ----------------- ----------------- VASP Energy -20.792519 -20.792519 eV = -2006.173 -2006.173 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 15.000000 b 12.000000 c 12.000000 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 2160.000000 Ang^3 Density: 0.189 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: -1.153 GPa = -11.527 kbar XX YY ZZ YZ XZ XY Stress: 1.108 1.320 1.030 -0.100 -0.004 0.014 GPa = 11.085 13.195 10.302 -0.998 -0.041 0.138 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- N1 -0.9247 0.9819 0.6418 0.0261 1.0364 0.5035 Si1 -3.9205 3.3183 3.7764 0.1302 0.2821 0.9782 Si2 -0.7489 1.0619 0.4915 0.2970 0.0919 0.4492 Si3 -0.5670 1.1216 0.8369 0.4957 0.2381 0.8691 O -8.8697 13.4628 -0.6119 0.1897 0.4522 0.3604 H1 -2.9136 1.6267 3.3096 0.0689 0.6283 0.2955 H2 -1.4953 1.6574 -0.8262 0.5480 0.6454 0.1484 H3 -0.6590 1.1357 0.3983 0.3880 0.1339 0.4079 H4 -1.1593 0.8968 0.8131 0.7854 1.0517 0.9621 H5 -0.8876 0.8061 0.0583 0.1283 0.6657 0.0186 H6 -0.7272 0.7449 0.3386 0.3158 0.7195 0.3469 H7 -0.7029 0.5518 0.7376 0.2420 0.6125 0.6852 H8 -0.3282 0.7586 0.8335 0.6994 0.7490 0.8833 H10 -4.0100 3.3214 -0.4652 0.9538 0.3641 0.4483 N3 1.9625 -0.3455 -0.2199 0.9647 0.5762 0.7924 Si4 4.1961 -1.9927 -0.1841 0.3292 -0.0817 1.0127 Si5 1.7978 0.1160 0.5853 0.6694 0.0239 0.5600 Si6 2.0298 -0.2407 0.3303 -0.0046 0.7164 0.3062 N4 5.4831 -5.5949 0.4352 0.4544 0.4523 0.4250 H11 1.8315 -0.8040 0.6354 0.8875 0.2394 0.7311 H12 4.6741 -0.6864 -0.5367 0.7072 0.4116 0.5118 H13 1.7842 0.1828 0.3696 0.7916 0.2798 0.1960 H14 2.0320 -0.0943 0.7521 -0.0010 0.9153 0.8281 H15 1.8206 0.3514 0.7791 0.7461 0.4383 0.9203 H16 1.8884 -0.2206 0.6886 0.8090 0.6915 0.5669 H17 1.4975 -0.1871 0.7395 0.4386 0.8071 0.6639 H18 1.4588 -0.3413 0.7367 0.5334 0.5628 0.7431 H19 3.8573 -2.9952 -0.6514 0.8324 -0.0693 0.2452 H20 6.5652 -4.8028 0.3143 0.5392 0.1563 0.2470 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- N1 0.0004 -0.0021 -0.0021 0.0061 -0.0250 -0.0258 Si1 -0.0003 0.0046 -0.0035 -0.0039 0.0548 -0.0425 Si2 -0.0035 -0.0023 0.0008 -0.0522 -0.0276 0.0094 Si3 0.0048 -0.0021 0.0033 0.0720 -0.0254 0.0402 O -0.0006 -0.0012 -0.0021 -0.0094 -0.0149 -0.0249 H1 0.0051 -0.0047 -0.0007 0.0763 -0.0570 -0.0086 H2 -0.0037 0.0030 -0.0008 -0.0555 0.0365 -0.0092 H3 0.0004 0.0017 -0.0031 0.0059 0.0198 -0.0372 H4 0.0025 -0.0040 0.0017 0.0370 -0.0484 0.0201 H5 -0.0041 0.0078 0.0037 -0.0621 0.0931 0.0443 maximum gradient = 0.1203 H6 -0.0009 -0.0002 -0.0044 -0.0131 -0.0028 -0.0526 H7 0.0019 0.0035 0.0003 0.0289 0.0423 0.0040 H8 -0.0023 -0.0053 -0.0009 -0.0341 -0.0631 -0.0111 H10 0.0002 -0.0025 -0.0007 0.0029 -0.0298 -0.0080 N3 0.0004 0.0015 0.0060 0.0053 0.0183 0.0717 Si4 -0.0014 0.0060 -0.0015 -0.0215 0.0725 -0.0176 Si5 0.0011 0.0007 -0.0007 0.0170 0.0078 -0.0090 Si6 -0.0025 0.0014 0.0058 -0.0375 0.0164 0.0693 N4 -0.0005 0.0012 -0.0006 -0.0069 0.0149 -0.0077 H11 0.0000 -0.0015 -0.0012 0.0004 -0.0180 -0.0144 H12 -0.0019 -0.0002 -0.0013 -0.0280 -0.0026 -0.0155 H13 -0.0011 -0.0013 -0.0039 -0.0162 -0.0154 -0.0465 H14 -0.0004 0.0016 -0.0026 -0.0060 0.0190 -0.0313 H15 0.0009 -0.0000 -0.0019 0.0136 -0.0004 -0.0230 H16 0.0051 -0.0011 0.0015 0.0767 -0.0135 0.0180 H17 0.0034 0.0005 0.0044 0.0516 0.0058 0.0524 H18 -0.0038 -0.0033 0.0015 -0.0566 -0.0395 0.0175 H19 0.0025 0.0021 0.0001 0.0377 0.0253 0.0018 H20 -0.0019 -0.0036 0.0030 -0.0286 -0.0432 0.0361 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- N1 1.133 1.587 0.000 2.719 Si1 0.956 0.456 0.000 1.412 Si2 0.924 0.548 0.026 1.498 Si3 0.951 0.461 0.000 1.412 O 1.323 2.528 0.000 3.851 H1 0.143 0.001 0.000 0.144 H2 0.097 0.000 0.000 0.097 H3 0.145 0.001 0.000 0.145 H4 0.096 0.000 0.000 0.096 H5 0.099 0.000 0.000 0.099 H6 0.096 0.000 0.000 0.096 H7 0.096 0.000 0.000 0.096 H8 0.095 0.000 0.000 0.095 H10 0.094 0.000 0.000 0.094 N3 1.140 1.566 0.000 2.705 Si4 0.951 0.461 0.000 1.412 Si5 0.961 0.439 0.000 1.400 Si6 0.932 0.527 0.026 1.486 N4 1.140 1.566 0.000 2.706 H11 0.096 0.000 0.000 0.096 H12 0.095 0.000 0.000 0.095 H13 0.096 0.000 0.000 0.096 H14 0.097 0.000 0.000 0.097 H15 0.095 0.000 0.000 0.095 H16 0.097 0.000 0.000 0.097 H17 0.099 0.000 0.000 0.099 H18 0.095 0.000 0.000 0.095 H19 0.099 0.000 0.000 0.099 H20 0.101 0.000 0.000 0.101 Analysis of the electronic structure: The system is a semiconductor with an indirect gap of 0.000 eV. The valence band (#32) maximum is located near (0.00 0.50 0.50), at -0.002 eV with respect to the Fermi level. The conduction band (#33) minimum is located near (0.00 0.00 0.00), at -0.002 eV with respect to the Fermi level. The center of the gap is located at -0.001728 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale.