./Job.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
[Sat Sep 28 23:25:10 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 8 intermediate images and a spring constant of 0.1 eV/Ang^2.
The initial images are created from linear interpolation.
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 1x1x1 mesh.
This corresponds to actual k-spacings of 0.209 x 0.314 x 0.419 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:
C PAW_PBE C 08Apr2002
Si PAW_PBE Si 05Jan2001
O PAW_PBE O 08Apr2002
N PAW_PBE N 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 -37021.621
neb0_image09 -36755.127
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 Iter_accepted
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ ------------ ------------ ------------ -------------
1 258.50 3.38621 -1.884 -2.423 -0.491 4.061 14.424 33.993 71.193 139.625
2 255.79 3.25521 -1.889 -1.985 -0.529 4.474 14.362 33.817 70.544 136.994 1
3 217.32 3.61383 -0.859 -2.340 -0.869 3.751 14.349 31.857 61.324 110.110 2
4 214.47 2.99883 -1.110 -2.349 -0.890 3.730 14.289 31.263 61.010 108.527 3
5 205.99 1.56402 -1.469 -1.943 -0.966 4.693 14.118 30.558 58.908 102.090 4
6 192.91 1.23141 -1.429 -1.550 0.045 4.444 13.144 29.716 55.628 92.907 5
7 179.41 2.04236 -1.308 -1.289 -0.462 4.189 12.595 27.534 51.850 86.303 6
8 176.18 2.21804 -1.246 -1.664 -0.056 4.187 12.141 27.297 50.234 85.289 7
9 173.48 2.06761 -1.249 -1.581 -0.121 4.070 12.181 26.408 49.409 84.366 8
10 171.21 1.65254 -1.319 -1.576 -0.742 3.691 11.990 26.012 48.694 84.460 9
11 166.41 1.36150 -1.304 -1.912 -0.716 3.356 11.585 25.580 47.384 82.436 10
12 159.53 1.53695 -1.219 -1.861 -0.824 3.201 11.394 24.298 45.549 78.989 11
13 149.00 1.47707 -1.931 -1.963 -0.740 3.136 10.478 23.236 42.857 73.930 12
14 145.81 1.12768 -1.849 -1.956 -0.740 3.142 10.519 23.285 42.524 70.883 13
15 144.09 0.91587 -1.875 -1.997 -0.800 3.108 10.554 23.393 42.606 69.103 14
16 143.00 0.72509 -1.411 -2.043 -0.870 3.057 10.504 23.303 42.526 67.934 15
17 142.66 0.86964 -1.281 -1.988 -0.868 3.022 10.910 23.698 42.529 66.635 16
18 135.44 0.96428 -1.414 -2.041 -1.257 3.827 10.451 22.241 39.487 64.148 17
19 129.78 0.81828 -1.037 -2.389 -1.203 2.522 10.233 23.471 37.757 60.423 18
20 125.54 0.66280 -1.251 -2.376 -1.204 2.489 10.031 21.707 37.158 58.986 19
21 120.64 0.65458 -1.151 -2.372 -1.260 2.401 9.490 20.918 35.990 56.620 20
22 116.45 0.70721 -1.254 -2.396 -1.336 2.289 9.245 20.211 34.799 54.893 21
23 111.98 1.12216 -1.044 -2.472 -0.362 2.052 9.028 18.721 33.912 52.147 22
24 110.20 0.96581 -1.485 -1.029 -0.386 1.903 8.720 18.349 32.927 51.197 23
25 108.26 0.66375 -1.381 -1.505 -0.981 2.345 8.532 18.481 32.717 50.052 24
26 109.98 0.50754 -1.381 -0.245 -0.969 2.866 8.645 18.469 32.715 49.880 25
27 109.54 0.53893 -1.427 -1.531 -1.039 2.822 8.601 18.471 33.829 49.818 26
28 106.35 0.54360 -1.520 -2.084 -1.106 2.153 8.468 18.124 32.991 49.324 27
29 102.89 0.51303 -1.585 -2.046 -0.658 2.184 8.782 17.846 30.739 47.632 28
30 99.86 0.50730 -1.265 -1.966 -1.157 2.058 8.209 16.924 30.278 46.785 29
31 99.79 0.44248 -1.565 -1.961 -1.158 2.016 9.138 16.719 30.037 46.563 30
32 98.72 0.51084 -1.516 -2.005 -1.180 1.715 8.189 17.198 29.900 46.421 31
33 96.64 0.73545 -2.093 -2.099 -1.216 2.015 7.275 17.126 29.448 46.189 32
34 94.76 0.83061 -2.041 -2.172 -1.250 1.883 7.378 16.016 28.890 46.052 33
35 92.39 0.73068 -2.031 -2.451 -1.516 1.810 7.383 16.499 28.192 44.507 34
36 91.24 0.41956 -1.924 -2.319 -1.506 1.886 7.402 15.951 27.998 43.751 35
37 92.15 0.42385 -1.337 -2.320 -1.517 1.862 7.344 16.686 27.905 43.528 36
38 91.55 0.49894 -1.183 -2.081 -1.570 1.904 7.584 16.066 27.595 43.239 37
39 92.33 0.58512 -1.633 -1.415 -0.522 2.653 7.333 15.883 27.194 42.832 38
40 89.72 0.52019 0.529 -1.580 -1.257 1.378 7.765 15.117 27.018 40.751 39
41 89.27 0.46477 -0.972 -0.205 -0.711 1.367 7.620 14.962 26.936 40.271 40
42 85.65 0.40682 -1.364 -2.139 -1.244 1.307 7.568 14.683 26.610 40.228 41
43 84.71 0.50295 -1.019 -2.185 -1.323 1.265 7.053 14.538 26.368 40.012 42
44 82.28 0.57317 -1.336 -2.563 -1.134 1.126 6.570 15.050 25.750 38.813 43
45 82.31 0.46324 -1.497 -2.173 -0.734 1.357 7.084 14.848 25.258 38.172 44
46 81.17 0.58396 -1.464 -2.094 -1.360 2.091 6.767 14.815 24.719 37.701 45