./Job.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
[Thu Sep 19 07:48:30 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 Si (1 1 0) surface_2x1x2
and the final system Si (1 1 0) surface_2x1x2
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: 0.6 eV/Ang
Number of steps: 124
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 2x1x2 mesh.
This corresponds to actual k-spacings of 0.410 x 0.248 x 0.290 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
N PAW_PBE N 08Apr2002
F PAW_PBE F 08Apr2002
VASP energy of initial and final boundary images in kJ/mol per cell:
Image Energy (kJ/mol)
------------------- -----------------------
neb0_image00 -42881.164
neb0_image10 -43040.192
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 1167.68 16.98266 23.676 88.104 199.359 278.777 275.481 231.602 148.932 23.135 -101.384
2 939.23 11.60507 20.382 74.263 168.780 232.857 224.123 189.001 122.972 11.286 -104.436 1
3 523.46 3.88715 11.165 44.058 116.999 166.608 146.698 112.676 63.739 -23.481 -114.997 2
4 427.00 3.95688 7.818 36.846 110.191 161.089 134.612 93.642 43.080 -39.490 -120.787 3
5 371.06 5.55586 6.154 34.513 110.413 162.807 128.027 79.677 27.243 -52.217 -125.560 4
6 316.11 5.83853 5.639 33.818 110.549 162.362 117.828 64.147 12.891 -62.139 -128.986 5
7 225.70 5.08204 5.757 32.872 107.298 155.886 95.934 38.916 -6.151 -72.763 -132.048 6
8 116.93 3.33054 6.204 30.811 98.745 142.298 63.765 11.048 -22.750 -79.679 -133.509 7
9 36.52 2.49615 5.949 27.556 87.947 127.504 32.156 -2.907 -27.004 -80.791 -133.887 8
10 17.11 3.34381 4.869 25.209 83.662 122.878 22.854 0.031 -25.120 -82.186 -135.084 9
11 11.96 3.54637 4.407 24.681 82.937 121.796 19.800 2.970 -24.838 -83.786 -136.005 10
12 -2.34 4.94870 3.635 24.280 82.117 117.088 17.383 9.572 -27.978 -89.693 -138.746 11
13 -8.60 8.82748 4.123 24.700 79.759 103.232 50.827 5.337 -39.047 -96.482 -141.049 12
14 -55.88 14.16808 5.444 22.176 69.463 81.857 79.585 -23.143 -51.281 -98.965 -141.017 13
15 -138.62 9.15707 5.262 18.371 61.376 73.845 25.025 -33.409 -50.583 -97.956 -140.552 14
16 -166.28 6.75775 4.061 16.693 60.056 73.249 5.960 -33.518 -51.601 -99.718 -141.465 15
17 -209.15 3.09230 2.443 14.918 58.184 70.406 -18.031 -35.612 -54.847 -103.407 -143.200 16
18 -242.14 1.75016 1.957 14.305 55.649 64.567 -29.963 -39.733 -58.132 -106.391 -144.393 17
19 -274.96 2.23926 2.253 13.949 50.821 54.631 -33.598 -46.059 -62.064 -109.608 -145.289 18
20 -288.54 3.09784 2.605 13.447 46.848 49.919 -31.728 -49.184 -63.698 -111.299 -145.449 19
21 -291.04 3.32726 2.628 13.006 44.365 52.497 -33.027 -50.134 -63.456 -111.704 -145.212 20
22 -290.94 3.97437 2.431 12.706 42.796 60.361 -39.489 -51.023 -62.500 -111.446 -144.780 21
23 -295.18 6.00854 2.192 12.811 41.604 72.680 -55.054 -53.190 -61.327 -110.835 -144.060 22
24 -312.93 6.23593 3.356 15.044 41.223 70.834 -70.004 -57.239 -62.143 -110.864 -143.135 23
25 -346.80 3.45153 4.837 16.501 39.527 48.794 -71.907 -61.616 -66.414 -113.209 -143.317 24
26 -385.25 2.41635 3.937 13.677 37.163 35.990 -84.751 -65.137 -69.418 -112.949 -143.757 25
27 -389.51 2.25767 2.844 11.991 37.008 36.551 -84.048 -66.507 -69.842 -113.083 -144.421 26
28 -395.60 1.91986 1.982 10.819 36.813 36.866 -82.242 -68.236 -70.897 -115.226 -145.474 27
29 -408.64 1.54141 1.561 10.204 36.047 35.901 -83.949 -71.238 -72.628 -118.025 -146.510 28
30 -435.40 1.23994 1.999 10.414 34.054 33.297 -95.448 -77.195 -75.119 -120.266 -147.133 29
31 -452.79 1.88154 2.867 11.076 32.022 31.456 -102.760 -85.307 -76.351 -119.181 -146.613 30
32 -456.13 2.64373 2.416 10.287 31.183 31.623 -99.300 -90.127 -76.657 -118.948 -146.611 31
33 -461.64 3.24126 1.665 9.185 30.633 31.945 -97.890 -93.231 -77.058 -119.943 -146.949 32
34 -469.70 2.62700 1.398 8.738 30.304 31.552 -101.272 -94.426 -77.680 -121.051 -147.260 33
35 -482.75 1.16468 1.491 8.742 29.832 29.712 -107.139 -96.381 -78.929 -122.382 -147.695 34
36 -493.25 0.88030 1.528 8.653 29.187 27.309 -109.595 -98.409 -80.280 -123.488 -148.155 35
37 -495.96 1.59452 1.320 8.220 28.639 26.337 -108.334 -98.829 -80.977 -124.041 -148.298 36
38 -496.86 1.89149 1.207 7.917 28.262 26.199 -107.430 -98.927 -81.459 -124.306 -148.320 37
39 -497.34 2.22422 1.221 7.577 27.606 26.787 -106.595 -98.442 -82.594 -124.614 -148.282 38
40 -489.39 3.26405 1.859 7.927 27.155 30.875 -106.682 -93.785 -84.464 -124.267 -148.007 39
41 -417.49 7.76595 5.106 12.378 30.611 53.305 -103.414 -64.940 -85.456 -118.690 -146.387 40
42 -366.90 7.33141 8.870 19.432 37.464 49.852 -98.253 -46.304 -82.798 -110.467 -144.695 41
43 -427.00 4.54512 5.674 15.390 34.136 22.614 -89.839 -70.750 -83.927 -114.135 -146.162 42
44 -501.27 3.99848 1.637 7.109 26.025 19.962 -101.343 -101.230 -85.979 -120.605 -146.848 43
45 -525.11 2.61456 1.341 6.566 24.857 18.134 -112.100 -105.262 -87.475 -123.293 -147.874 44
46 -542.99 1.26510 1.056 6.103 24.018 17.147 -119.309 -108.096 -88.626 -126.307 -148.979 45
47 -548.24 1.07447 1.005 5.975 23.853 16.961 -121.041 -109.409 -88.937 -127.328 -149.316 46
48 -554.56 0.67178 0.986 5.813 23.845 16.892 -122.087 -112.921 -89.319 -128.174 -149.598 47
49 -554.41 0.91374 0.986 5.786 23.937 17.084 -121.720 -113.459 -89.459 -127.989 -149.573 48
50 -555.56 0.88913 0.962 5.706 23.892 17.008 -121.998 -113.570 -89.821 -128.097 -149.639 49
51 -558.12 0.85286 0.927 5.585 23.784 16.451 -122.643 -113.708 -90.364 -128.403 -149.746 50
52 -562.48 0.82532 0.893 5.420 23.488 15.179 -123.470 -114.116 -91.150 -128.851 -149.871 51
53 -568.85 0.80921 0.877 5.199 23.060 13.073 -124.320 -114.999 -92.244 -129.485 -150.007 52
54 -575.43 0.80040 0.881 4.941 22.533 11.231 -124.795 -116.478 -93.425 -130.192 -150.122 53
55 -579.02 1.32509 0.890 4.699 22.096 11.161 -124.569 -117.978 -94.409 -130.714 -150.196 54
56 -579.43 2.11171 0.881 4.489 21.853 12.043 -123.800 -118.746 -95.148 -130.787 -150.215 55
57 -578.69 2.67422 0.851 4.294 21.673 12.535 -122.817 -118.750 -95.864 -130.438 -150.170 56
58 -578.51 3.09667 0.792 4.036 21.435 11.483 -121.779 -118.133 -96.916 -129.414 -150.014 57
59 -584.08 2.65248 0.707 3.797 21.061 5.769 -122.216 -117.396 -98.032 -127.983 -149.781 58
60 -596.51 1.88236 0.715 3.693 20.515 -0.763 -124.747 -118.835 -98.536 -128.663 -149.888 59
61 -603.56 1.16611 0.776 3.653 20.157 -1.474 -126.153 -120.962 -98.548 -130.732 -150.277 60
62 -606.32 0.65897 0.753 3.572 19.957 -1.470 -126.309 -121.718 -98.893 -131.723 -150.494 61
63 -606.29 1.04391 0.685 3.506 20.043 0.110 -126.482 -121.900 -99.328 -132.216 -150.709 62
64 -605.22 1.21064 0.660 3.546 20.130 1.619 -126.908 -121.976 -99.335 -132.182 -150.777 63
65 -605.64 1.08581 0.633 3.651 20.171 3.303 -128.305 -122.813 -99.218 -132.169 -150.892 64
66 -610.15 0.64999 0.632 3.534 19.888 0.933 -128.537 -123.370 -99.742 -132.539 -150.954 65
67 -616.33 0.72205 0.629 3.264 19.254 -5.048 -127.279 -122.902 -100.590 -132.768 -150.886 66
68 -619.82 0.83213 0.602 3.186 18.817 -7.529 -127.444 -123.176 -100.714 -132.729 -150.833 67
69 -619.84 1.18627 0.588 3.188 18.605 -7.054 -127.954 -123.808 -100.966 -131.781 -150.657 68
70 -617.86 1.32065 0.593 3.215 18.761 -4.844 -128.249 -124.096 -100.978 -131.590 -150.676 69
71 -620.00 0.94539 0.600 3.195 18.833 -4.686 -128.668 -124.745 -101.433 -132.263 -150.833 70
72 -622.64 0.60736 0.589 3.140 18.726 -5.318 -128.807 -124.888 -101.917 -133.162 -151.001 71
73 -627.19 0.55990 0.547 2.988 18.247 -7.003 -128.943 -125.083 -102.873 -133.942 -151.123 72
Iterations: 72 using 73 calls to the function
Energy: -386557.66218174