./Job.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
[Mon Jun 30 19:43:13 CST 2025] [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 (COD #9001578) (0 0 1) surface_2x2x1
and the final system (COD #9001578) (0 0 1) surface_2x2x1
with 9 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: 300
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 2x2x1 mesh.
This corresponds to actual k-spacings of 0.322 x 0.322 x 0.268 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:
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 -81748.930
neb0_image10 -81686.877
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 4398.31 19.98599 81.128 289.110 547.769 762.775 842.104 768.305 588.424 362.031 156.659
2 4008.44 14.03472 73.015 260.041 492.628 688.939 764.878 701.961 542.295 336.656 148.029 1
3 3089.54 5.90088 45.448 174.168 355.824 532.511 614.289 565.017 428.122 257.738 116.417 2
4 2762.62 5.46402 32.592 136.780 303.605 483.719 576.049 526.420 384.032 217.836 101.590 3
5 2590.39 5.34326 27.237 117.303 273.761 459.678 565.364 511.559 355.795 188.716 90.974 4
6 2524.27 5.43390 27.776 113.609 261.837 449.031 564.771 505.933 338.869 173.883 88.562 5
7 2459.57 5.70559 29.228 114.191 253.445 436.574 560.523 494.621 318.587 163.294 89.103 6
8 2328.70 5.92859 28.494 112.902 242.745 411.403 540.691 461.935 283.933 156.072 90.524 7
9 2052.80 7.95482 22.076 95.109 218.220 359.660 483.457 386.328 241.493 158.450 88.005 8
10 1720.56 9.79971 25.734 72.042 154.263 271.748 394.664 311.417 248.393 156.546 85.749 9
11 1641.32 6.58613 25.778 68.689 134.190 258.514 393.796 322.323 224.457 130.792 82.780 10
12 1590.14 4.79761 20.087 61.543 132.861 261.452 395.397 317.357 204.320 118.252 78.868 11
13 1498.57 3.65118 13.803 53.335 126.013 250.103 385.096 303.505 184.805 106.808 75.102 12
14 1363.22 3.51624 12.280 42.598 115.237 225.328 349.034 266.968 166.363 113.972 71.440 13
15 1314.70 4.68124 19.632 42.924 106.233 211.884 319.090 254.820 166.420 121.165 72.527 14
16 1295.13 4.84023 20.789 43.915 100.961 204.833 306.550 255.143 164.142 125.103 73.693 15
17 1252.61 5.52814 16.098 40.954 99.331 206.216 298.396 248.503 155.575 114.412 73.128 16
18 1178.81 4.82534 10.074 37.408 96.324 197.929 289.369 230.034 145.077 101.132 71.467 17
19 1106.51 3.35638 9.878 37.311 89.084 178.898 279.823 209.448 137.372 94.542 70.152 18
20 1046.77 2.77688 11.973 39.182 82.471 159.529 275.067 186.909 126.103 95.704 69.835 19
21 1024.75 2.90377 11.695 39.710 82.886 152.089 272.238 177.225 123.892 94.642 70.372 20
22 1012.62 2.84468 10.866 39.090 83.215 149.563 269.029 174.691 121.880 93.763 70.522 21
23 986.52 2.22926 9.606 37.515 83.178 146.385 261.786 168.649 116.397 92.576 70.429 22
24 954.34 1.84498 8.734 34.710 80.878 144.140 251.150 161.219 112.763 91.053 69.690 23
25 929.45 2.53353 9.739 33.691 76.179 143.235 244.111 154.913 109.318 89.350 68.910 24
26 915.32 3.85094 10.518 34.597 72.140 141.847 239.458 150.866 109.715 87.386 68.789 25
27 902.44 3.76134 9.726 33.714 70.614 139.200 236.560 147.025 111.093 85.894 68.618 26
28 882.90 2.91537 8.827 31.879 69.964 134.819 230.224 143.382 110.342 85.110 68.357 27
29 855.43 2.24312 8.289 30.279 69.223 128.153 220.908 140.525 104.947 84.790 68.319 28
30 828.72 2.14670 7.841 29.221 67.251 121.144 213.760 139.322 97.844 83.867 68.472 29
31 816.12 3.24695 7.081 27.225 63.869 116.511 214.471 138.186 98.486 82.211 68.082 30
32 811.98 3.37468 6.584 25.230 61.310 114.256 214.060 136.535 105.418 81.198 67.388 31
33 803.20 3.12999 6.441 23.971 59.694 112.763 210.984 134.589 107.142 80.760 66.855 32
34 785.48 2.59928 6.672 23.199 57.919 110.188 202.687 131.483 106.113 80.648 66.576 33
35 760.34 1.61446 7.199 23.766 56.341 107.259 190.716 127.729 99.882 80.412 67.038 34
36 743.94 2.80063 6.808 23.768 55.238 106.219 186.172 124.606 94.394 79.430 67.305 35
37 737.05 3.54866 6.120 22.410 54.172 105.828 184.420 122.776 95.286 79.148 66.890 36
38 731.57 3.37083 5.920 21.514 53.675 104.643 181.356 122.011 96.604 79.338 66.509 37
39 715.27 2.57607 5.979 20.697 52.830 100.857 172.533 120.930 95.698 79.609 66.139 38
40 697.18 1.90936 6.155 20.581 51.681 96.964 160.618 119.278 96.736 79.033 66.132 39
41 681.65 1.78575 5.991 20.261 50.243 96.633 154.200 117.062 93.362 77.722 66.179 40
42 674.42 2.34285 5.696 19.637 49.548 97.889 154.431 116.328 87.397 77.448 66.049 41
43 674.59 2.39955 5.611 19.384 49.348 97.478 153.149 115.636 90.320 77.678 65.980 42
44 670.19 2.20338 5.547 19.257 49.227 95.842 150.909 115.536 90.169 77.747 65.951 43
45 655.49 1.24067 5.470 18.961 48.217 89.913 144.773 114.546 90.139 77.453 66.013 44
46 643.46 1.29625 5.329 18.363 46.883 86.962 140.397 112.604 90.237 76.705 65.983 45
47 635.23 2.38003 5.211 17.593 45.268 86.586 136.755 111.432 90.250 76.254 65.880 46
48 629.97 2.32260 5.166 17.649 45.164 85.742 132.641 111.791 89.593 76.389 65.837 47
49 626.76 2.02267 5.238 17.879 44.944 83.539 131.704 112.057 88.770 76.714 65.911 48
50 622.02 1.45133 5.249 17.939 44.780 81.188 130.484 111.637 88.131 76.666 65.942 49
51 613.02 1.09694 5.053 17.219 43.780 78.275 129.061 109.753 87.898 76.075 65.909 50
52 607.10 1.58926 4.638 16.246 42.578 76.956 128.961 108.306 88.279 75.412 65.724 51
53 602.86 1.71950 4.419 15.971 41.878 75.730 127.824 108.017 88.249 75.227 65.546 52
54 600.46 1.54217 4.391 16.023 41.381 74.142 128.058 107.875 87.875 75.252 65.461 53
55 598.66 1.09957 4.520 16.133 40.727 71.619 130.196 107.352 87.189 75.423 65.500 54
56 587.97 1.28985 4.695 15.894 39.844 68.323 128.860 106.136 82.904 75.636 65.673 55
57 584.21 1.21116 4.509 15.059 38.869 65.987 126.556 104.789 87.250 75.521 65.669 56
58 579.52 1.03875 4.225 14.716 38.306 65.767 123.896 104.693 87.375 75.090 65.457 57
59 573.32 0.90833 4.123 14.695 37.799 65.552 123.141 104.595 83.471 74.672 65.275 58
60 574.10 0.78919 4.137 14.814 37.472 65.220 122.097 104.600 86.161 74.411 65.187 59
61 570.05 1.02170 4.185 14.713 37.022 64.042 120.756 104.228 85.577 74.318 65.209 60
62 561.98 1.11747 4.159 14.095 36.111 61.154 118.366 103.141 85.293 74.329 65.336 61
63 553.56 1.10909 4.014 13.516 35.078 59.274 114.784 102.609 85.015 74.031 65.236 62
64 545.55 0.85842 3.907 13.357 34.321 58.369 114.026 102.503 80.365 73.676 65.026 63
65 542.55 0.80406 3.918 13.314 33.633 57.531 113.522 102.406 79.808 73.480 64.941 64
66 540.23 0.79705 3.891 13.267 33.242 57.113 112.703 102.173 79.513 73.418 64.915 65
67 536.99 0.80639 3.799 12.879 32.212 54.974 109.652 100.708 84.247 73.494 65.025 66
68 533.96 0.97278 3.701 12.535 31.810 53.729 109.636 99.997 84.094 73.408 65.050 67
69 532.97 0.96762 3.611 12.370 31.343 52.825 111.532 99.417 83.794 73.139 64.938 68
70 529.42 0.82340 3.580 12.302 30.592 51.468 110.738 99.073 83.764 73.054 64.848 69
71 527.48 0.65638 3.550 12.304 30.203 51.040 110.050 98.798 83.686 73.041 64.810 70