./Job.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
[Thu Sep 19 22:52:33 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.
Optimization parameters for the first step:
Convergence: 0.25 eV/Ang
Number of steps: 99
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 2x2x2 mesh.
This corresponds to actual k-spacings of 0.314 x 0.314 x 0.314 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
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 -5767.017
neb0_image10 -6130.649
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 1597.36 10.38701 52.587 162.498 279.691 379.896 432.042 389.412 213.503 -44.548 -267.728
2 1474.50 9.06777 49.112 153.927 265.500 360.410 409.941 368.686 196.236 -56.504 -272.813 1
3 831.30 4.16836 25.914 102.143 194.266 274.326 314.805 271.446 96.924 -138.168 -310.358 2
4 739.62 3.60444 21.424 92.628 186.329 269.123 309.358 261.776 78.037 -159.278 -319.774 3
5 691.71 3.51927 19.777 87.697 183.699 269.066 308.605 257.122 65.133 -174.465 -324.926 4
6 651.63 3.10308 19.711 84.724 181.830 268.204 306.127 251.384 53.410 -186.623 -327.136 5
7 586.07 3.29257 20.826 81.299 177.863 263.879 298.373 239.237 34.265 -202.395 -327.279 6
8 499.71 3.11968 21.622 76.237 170.594 255.054 285.754 222.370 10.792 -216.534 -326.184 7
9 405.91 2.90079 19.454 70.684 160.837 244.786 273.232 206.595 -11.769 -228.453 -329.460 8
10 367.21 3.92381 17.027 66.888 157.087 242.673 271.074 202.967 -20.147 -235.865 -334.497 9
11 349.06 4.18149 16.413 65.647 155.751 241.138 268.679 200.028 -23.680 -238.851 -336.062 10
12 228.73 4.88434 15.856 61.509 148.020 228.486 246.045 172.167 -51.856 -253.438 -338.055 11
13 98.42 3.89211 18.453 60.886 138.867 209.114 212.195 133.164 -85.090 -258.476 -330.690 12
14 1.99 3.84456 18.900 59.308 128.294 187.912 182.244 103.651 -101.193 -250.785 -326.337 13
15 -22.61 3.03479 16.335 56.588 125.218 183.873 179.248 102.272 -101.276 -252.037 -332.831 14
16 -42.35 2.57707 14.409 54.776 123.800 181.810 177.919 101.814 -102.629 -255.259 -338.993 15
17 -68.31 2.42151 13.422 53.765 122.741 178.364 173.824 98.282 -106.310 -259.296 -343.105 16
18 -118.89 2.08220 13.815 52.791 120.853 169.917 163.527 88.505 -117.110 -269.032 -342.155 17
19 -173.44 4.02777 15.056 51.546 117.054 157.565 151.082 76.539 -130.385 -277.889 -334.010 18
20 -220.58 4.48096 14.291 49.701 111.586 145.159 141.252 68.225 -139.130 -280.214 -331.447 19
21 -240.34 3.44134 12.633 48.532 109.249 140.661 138.674 67.307 -140.480 -279.276 -337.641 20
22 -255.05 2.67642 11.667 47.875 108.264 138.501 137.247 66.487 -142.239 -279.734 -343.114 21
23 -289.37 2.28343 10.915 45.920 106.107 133.359 133.357 62.721 -149.678 -283.951 -348.119 22
24 -334.36 1.98493 10.979 43.726 102.015 124.935 126.039 55.121 -162.438 -289.933 -344.805 23
25 -373.54 2.85878 10.698 41.283 96.865 117.337 117.944 47.773 -174.074 -291.797 -339.573 24
26 -389.65 2.63316 10.282 40.565 94.634 115.149 112.766 44.237 -177.491 -289.106 -340.690 25
27 -399.18 1.98367 10.087 40.252 93.684 115.183 111.450 42.475 -179.936 -288.157 -344.223 26
28 -410.18 1.83360 10.224 40.192 92.916 114.028 109.220 40.860 -181.072 -288.828 -347.720 27
29 -430.21 1.74118 10.383 39.581 90.764 111.043 105.470 38.644 -183.521 -292.928 -349.643 28
30 -461.50 1.90971 9.959 37.917 86.114 104.600 98.911 36.171 -185.998 -300.652 -348.525 29
31 -486.13 1.90727 9.300 36.108 81.683 100.758 94.982 34.733 -188.034 -305.864 -349.799 30
32 -495.16 1.18675 9.442 35.590 80.447 100.344 94.720 33.770 -189.871 -307.265 -352.337 31
33 -499.06 1.25919 9.556 35.444 80.154 100.549 94.067 33.065 -191.044 -307.730 -353.116 32
34 -507.34 1.22838 9.568 35.177 79.430 100.054 91.982 31.769 -193.240 -308.712 -353.373 33
35 -520.39 1.19469 9.223 34.694 77.793 98.061 87.943 30.449 -195.731 -310.067 -352.751 34
36 -535.32 1.35402 8.673 33.974 75.495 95.369 83.327 29.675 -197.719 -311.343 -352.773 35
37 -544.79 1.40565 8.652 33.539 74.171 94.285 81.254 29.042 -199.312 -312.374 -354.045 36
38 -548.89 1.22366 8.892 33.453 73.842 94.150 80.823 28.250 -200.503 -313.213 -354.585 37
39 -552.25 0.93794 9.020 33.375 73.637 94.070 80.321 27.359 -201.439 -314.025 -354.570 38
40 -559.41 0.98743 9.003 33.082 73.021 94.014 78.520 25.773 -202.982 -315.526 -354.316 39
41 -570.80 1.15760 8.630 32.422 71.683 94.337 74.627 24.267 -204.873 -317.339 -354.559 40
42 -582.61 1.30747 8.193 31.694 70.133 95.016 69.885 23.312 -206.521 -318.673 -355.654 41
43 -589.22 1.39462 8.157 31.454 69.436 95.161 67.160 22.160 -207.411 -319.325 -356.013 42
44 -592.21 1.13625 8.243 31.461 69.285 94.737 66.174 21.040 -207.807 -319.630 -355.709 43
45 -595.19 0.93948 8.308 31.473 69.138 93.967 65.434 19.968 -208.269 -319.899 -355.307 44
46 -600.81 1.13251 8.328 31.378 68.698 92.534 64.093 18.891 -209.292 -320.417 -355.019 45
47 -609.30 0.94291 8.194 31.040 67.843 90.677 61.983 18.734 -210.935 -321.281 -355.556 46
48 -617.62 1.40529 7.962 30.638 67.048 89.153 59.602 18.918 -212.344 -322.170 -356.431 47
49 -622.25 1.29806 7.856 30.508 66.788 88.493 57.807 18.088 -212.929 -322.637 -356.227 48
50 -624.58 0.98508 7.830 30.482 66.700 88.189 56.897 17.152 -213.149 -322.866 -355.814 49
51 -628.33 1.27069 7.806 30.420 66.518 87.640 55.578 16.073 -213.623 -323.326 -355.421 50
52 -634.38 1.29516 7.778 30.229 66.122 86.708 53.809 15.428 -214.599 -324.255 -355.599 51
53 -642.06 0.91806 7.754 29.930 65.594 85.953 51.760 15.303 -216.103 -325.597 -356.655 52
54 -646.85 0.92588 7.708 29.771 65.310 86.084 50.388 14.760 -217.084 -326.451 -357.332 53
55 -648.57 0.67387 7.661 29.766 65.259 86.277 49.790 14.184 -217.457 -326.696 -357.350 54
56 -649.41 0.68025 7.615 29.746 65.226 86.270 49.556 13.892 -217.598 -326.826 -357.293 55
57 -651.09 0.63153 7.549 29.681 65.146 86.096 49.142 13.604 -217.911 -327.151 -357.248 56
58 -654.10 0.67958 7.506 29.520 64.970 85.654 48.399 13.509 -218.454 -327.843 -357.362 57
59 -658.58 1.08648 7.545 29.294 64.730 85.126 47.124 13.522 -219.276 -328.874 -357.775 58
60 -662.27 1.05116 7.568 29.117 64.533 84.872 46.015 13.248 -219.851 -329.670 -358.106 59
61 -664.42 0.75874 7.508 29.022 64.418 84.779 45.434 12.807 -220.150 -330.096 -358.142 60
62 -666.24 0.63365 7.421 28.948 64.323 84.658 44.985 12.431 -220.456 -330.452 -358.099 61
63 -669.26 0.64805 7.298 28.829 64.187 84.399 44.160 12.107 -221.089 -331.072 -358.081 62
64 -673.91 0.71768 7.177 28.642 64.022 84.009 42.715 11.934 -222.172 -332.020 -358.220 63
65 -678.84 0.92925 7.101 28.413 63.903 83.675 41.063 11.541 -223.121 -332.917 -358.497 64
66 -681.53 0.66475 7.052 28.257 63.850 83.497 40.214 10.888 -223.391 -333.278 -358.614 65
67 -682.52 0.47052 7.029 28.202 63.830 83.359 39.950 10.539 -223.456 -333.370 -358.605 66
68 -683.39 0.43944 7.007 28.148 63.808 83.224 39.714 10.360 -223.583 -333.487 -358.582 67
69 -685.24 0.44311 6.958 28.012 63.751 82.981 39.132 10.261 -223.953 -333.836 -358.550 68
70 -688.30 0.82528 6.868 27.765 63.649 82.690 38.037 10.272 -224.520 -334.510 -358.552 69
71 -691.90 0.90722 6.776 27.473 63.539 82.501 36.684 9.989 -224.921 -335.301 -358.640 70
72 -694.31 0.87529 6.753 27.271 63.499 82.471 35.834 9.381 -225.037 -335.759 -358.726 71
73 -695.56 0.91541 6.757 27.154 63.488 82.454 35.509 9.001 -225.202 -335.952 -358.765 72
74 -696.93 0.82141 6.740 27.012 63.462 82.352 35.213 8.826 -225.562 -336.187 -358.789 73
75 -699.49 0.57412 6.653 26.741 63.388 82.032 34.626 8.843 -226.283 -336.686 -358.805 74
76 -703.48 0.85385 6.481 26.344 63.272 81.509 33.533 8.839 -227.097 -337.522 -358.837 75
77 -707.27 0.70303 6.375 26.001 63.150 81.165 32.350 8.355 -227.425 -338.314 -358.924 76
78 -709.31 0.75366 6.387 25.865 63.095 81.088 31.627 7.901 -227.573 -338.705 -358.992 77
79 -710.32 0.70267 6.398 25.811 63.062 81.058 31.297 7.743 -227.788 -338.884 -359.016 78
80 -711.97 0.53801 6.366 25.709 63.015 80.992 30.747 7.687 -228.293 -339.189 -359.009 79
81 -714.78 0.74050 6.248 25.469 62.952 80.861 29.872 7.626 -229.102 -339.728 -358.979 80
82 -719.09 0.80345 6.072 25.142 62.873 80.735 28.445 7.167 -230.027 -340.524 -358.971 81
83 -721.73 0.57520 5.989 24.872 62.730 80.769 27.796 6.452 -230.347 -340.950 -359.042 82
84 -722.72 0.57004 5.988 24.794 62.666 80.805 27.607 6.148 -230.521 -341.117 -359.094 83
85 -723.27 0.50822 5.988 24.750 62.610 80.733 27.560 6.118 -230.687 -341.222 -359.116 84
86 -724.27 0.49177 5.973 24.669 62.494 80.532 27.419 6.203 -231.012 -341.426 -359.124 85
87 -726.28 0.71610 5.918 24.487 62.279 80.138 27.018 6.308 -231.497 -341.815 -359.119 86
88 -729.33 0.65894 5.825 24.240 62.053 79.756 26.222 6.091 -232.041 -342.331 -359.142 87
89 -732.05 0.48493 5.744 24.074 62.004 79.646 25.360 5.627 -232.517 -342.778 -359.205 88
90 -733.67 0.44712 5.699 24.002 62.037 79.626 24.818 5.357 -232.904 -343.062 -359.240 89
91 -734.96 0.44229 5.664 23.943 62.045 79.546 24.396 5.237 -233.241 -343.297 -359.255 90
92 -737.04 0.63291 5.612 23.822 61.978 79.332 23.741 5.130 -233.730 -343.667 -359.261 91
93 -740.47 0.83105 5.556 23.602 61.756 78.896 22.650 4.958 -234.396 -344.227 -359.261 92
94 -744.58 0.72292 5.543 23.380 61.454 78.448 21.277 4.470 -235.081 -344.779 -359.294 93
95 -747.32 0.42818 5.545 23.265 61.209 78.248 20.439 3.957 -235.546 -345.048 -359.392 94
96 -747.94 0.39784 5.518 23.235 61.084 78.224 20.383 3.850 -235.712 -345.045 -359.473 95
97 -748.27 0.35578 5.472 23.192 60.962 78.206 20.419 3.884 -235.807 -345.069 -359.528 96
98 -749.18 0.58864 5.400 23.089 60.739 78.148 20.298 3.923 -235.992 -345.206 -359.581 97
99 -751.53 0.72139 5.322 22.872 60.355 78.024 19.697 3.753 -236.381 -345.546 -359.626 98
=========================================================
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!!!! WARNING MESSAGE !!!!
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The optimization did not converge in the number of iterations allowed!
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