./Job.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
[Sat Sep 28 22:42:52 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 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 -37003.271
neb0_image10 -36612.325
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
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ ------------ ------------ ------------ ------------ -------------
1 433.13 3.91275 -0.138 0.002 1.309 4.703 12.211 27.550 57.742 113.975 215.774
2 427.73 3.71301 -0.139 0.143 1.308 4.696 12.318 27.439 57.378 112.767 211.819 1
3 334.07 2.57301 -0.151 0.131 1.119 4.560 11.751 25.636 50.153 89.507 151.368 2
4 326.43 3.02558 -0.151 0.133 3.172 4.538 11.655 25.311 48.982 86.327 146.466 3
5 301.45 3.90697 -0.153 0.143 1.261 4.481 11.397 24.396 45.866 78.609 135.449 4
6 278.11 4.10863 -0.153 0.178 1.265 4.405 11.097 23.213 42.288 71.024 124.791 5
7 257.68 3.50480 -0.151 0.283 1.312 4.295 10.748 21.555 38.112 64.433 117.095 6
8 253.12 3.14075 -0.149 0.404 1.394 4.195 10.550 20.339 35.711 62.324 118.356 7
9 244.62 2.54939 -0.153 0.422 1.414 4.142 10.405 19.708 34.401 59.859 114.426 8
10 226.02 1.97652 -0.160 0.350 1.366 4.117 10.246 19.377 33.359 55.611 101.756 9
11 205.85 2.10540 -0.172 0.195 1.256 3.903 10.190 19.706 33.698 52.348 84.725 10
12 206.38 1.86875 -0.173 0.137 1.218 4.208 10.333 20.403 35.354 54.281 80.621 11
13 201.94 0.66460 -0.173 0.129 1.206 4.206 10.318 20.403 35.258 53.648 76.941 12
14 198.03 0.70638 -0.174 0.138 1.204 4.176 10.196 19.990 34.225 52.007 76.268 13
15 195.05 0.78699 -0.175 0.142 1.196 4.133 10.037 19.493 33.108 50.553 76.562 14
16 191.45 0.85677 -0.180 0.126 1.165 4.031 9.617 18.346 30.849 48.371 79.126 15
17 193.71 1.40093 -0.186 0.105 1.135 3.889 9.096 17.035 28.789 47.909 85.938 16
18 197.37 1.62283 -0.191 -0.012 1.078 3.785 8.676 16.225 27.873 48.687 91.246 17
19 190.57 1.38353 -0.191 0.054 1.125 3.772 8.755 16.189 27.508 47.153 86.207 18
20 171.43 1.43322 -0.187 0.107 1.103 3.828 9.059 16.568 27.289 43.141 70.520 19
21 167.48 1.39915 -0.186 0.001 0.991 3.875 9.079 16.856 27.766 42.736 66.363 20
22 164.81 0.89811 -0.188 0.095 1.135 3.922 9.224 17.400 28.607 42.643 61.973 21
23 160.62 0.72238 -0.191 0.098 1.138 3.874 9.059 16.924 27.631 41.255 60.834 22
24 152.97 0.70930 -0.199 0.153 1.209 3.719 8.617 15.625 25.285 38.667 59.890 23
25 149.94 0.72727 -0.205 0.240 1.338 3.587 8.319 14.722 23.905 37.663 60.371 24
26 148.82 0.82904 -0.208 0.260 1.369 3.518 8.144 14.314 23.361 37.390 60.670 25