./Job.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
[Sun Sep 29 00:00:22 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 -37006.315
neb0_image09 -36837.104
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
---- ------------ --------- ------------ ------------ ------------ ------------ ------------ ------------ ------------ ------------ -------------
1 151.94 1.52698 -0.099 0.036 0.599 2.406 7.300 18.028 39.807 83.862
2 150.97 1.49603 -0.116 0.016 0.581 2.386 7.273 17.970 39.629 83.232 1
3 134.55 0.93658 0.113 0.239 0.768 2.532 7.244 17.276 36.090 70.287 2
4 133.29 0.84791 -0.049 0.122 0.479 2.252 6.983 17.020 36.058 70.421 3
5 130.83 0.75212 -0.268 -0.008 0.431 2.199 6.908 16.864 35.612 69.087 4
6 119.50 0.49477 -0.137 0.188 0.536 2.276 6.860 16.246 32.857 60.675 5
7 116.08 0.41139 -0.083 0.275 0.585 2.314 6.852 16.034 31.978 58.129 6
8 112.22 0.58729 -0.100 0.204 0.571 2.283 6.759 15.663 31.049 55.788 7
9 111.31 0.71625 -0.156 0.102 0.527 2.234 6.687 15.503 30.940 55.472 8
10 108.96 0.79956 -0.261 -0.095 0.429 2.126 6.534 15.189 30.364 54.677 9
11 106.82 0.68907 -0.139 0.634 0.499 2.030 6.381 14.833 29.341 53.238 10
12 103.42 0.60983 -0.119 -0.124 0.356 2.035 6.350 14.654 28.637 51.634 11
13 101.64 0.50440 -0.194 0.311 0.463 2.306 6.429 14.619 28.093 49.613 12
14 101.19 0.44364 -0.100 0.195 0.512 2.131 6.430 14.647 28.133 49.243 13
15 100.64 0.47416 -0.282 -0.017 0.409 2.085 6.388 14.650 28.222 49.186 14
16 99.49 0.38690 -0.316 -0.179 0.364 2.040 6.329 14.568 28.043 48.646 15
17 96.02 0.29735 -0.309 -0.104 0.336 2.013 6.228 14.249 27.115 46.491 16
18 91.71 0.42154 -0.229 0.184 0.365 2.039 6.127 13.741 25.729 43.754 17
19 89.78 0.51255 -0.248 0.150 0.346 2.000 6.035 13.430 25.153 42.911 18
20 88.78 0.54040 -0.305 -0.034 0.301 1.942 5.960 13.226 24.908 42.781 19
21 88.50 0.51399 -0.338 -0.152 0.434 1.915 5.927 13.269 24.766 42.678 20
22 87.12 0.42605 -0.241 -0.235 0.309 1.898 5.879 12.962 24.400 42.146 21
23 85.71 0.40121 -0.183 0.044 0.309 1.901 5.843 12.829 23.935 41.033 22
24 83.54 0.42634 -0.148 0.269 0.315 2.103 5.799 12.666 23.364 39.172 23
25 83.21 0.35816 -0.186 0.153 0.330 2.065 5.808 12.696 23.400 38.942 24
26 82.98 0.28244 -0.244 -0.045 0.338 1.867 5.828 12.735 23.562 38.941 25
27 82.45 0.31202 -0.356 -0.246 0.335 1.902 5.833 12.718 23.518 38.743 26
28 82.36 0.23290 -0.343 -0.214 0.298 1.899 5.784 12.601 24.237 38.102 27
Iterations: 27 using 28 calls to the function
Energy: -295968.15972876