./Job.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
[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.