Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Si Tersoff_LAMMPS_ErhartAlbe_2005SiII_SiC__MO_408791041969_004 diamond [5.429391741752625] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:23:36 -986.205980 5.9202 MDMin: 1 12:23:37 -988.160712 3.7152 MDMin: 2 12:23:38 -988.943538 4.9159 MDMin: 3 12:23:39 -989.537527 2.6925 MDMin: 4 12:23:39 -989.657154 2.3915 MDMin: 5 12:23:40 -989.748247 1.8067 MDMin: 6 12:23:41 -989.789457 1.4611 MDMin: 7 12:23:41 -989.805360 1.0380 MDMin: 8 12:23:41 -989.813353 0.8066 MDMin: 9 12:23:42 -989.817830 1.0068 MDMin: 10 12:23:42 -989.819766 1.1073 MDMin: 11 12:23:42 -989.820131 1.1521 MDMin: 12 12:23:42 -989.819572 1.1083 MDMin: 13 12:23:42 -989.818277 1.0114 MDMin: 14 12:23:43 -989.816439 0.8701 MDMin: 15 12:23:43 -989.814312 0.8106 MDMin: 16 12:23:44 -989.811996 0.7283 MDMin: 17 12:23:44 -989.809382 0.6438 MDMin: 18 12:23:44 -989.806529 0.5491 MDMin: 19 12:23:45 -989.803660 0.4686 MDMin: 20 12:23:45 -989.800753 0.3931 MDMin: 21 12:23:45 -989.797649 0.3275 MDMin: 22 12:23:45 -989.794469 0.2673 MDMin: 23 12:23:45 -989.791412 0.2215 MDMin: 24 12:23:46 -989.788376 0.1807 MDMin: 25 12:23:46 -989.785195 0.1467 MDMin: 26 12:23:46 -989.782018 0.1164 MDMin: 27 12:23:47 -989.779033 0.0943 MDMin: 28 12:23:47 -989.776098 0.0745 MDMin: 29 12:23:47 -989.773033 0.0663 MDMin: 30 12:23:47 -989.770003 0.0649 MDMin: 31 12:23:48 -989.767203 0.0645 MDMin: 32 12:23:48 -989.764467 0.0640 MDMin: 33 12:23:48 -989.761555 0.0635 MDMin: 34 12:23:48 -989.758691 0.0630 MDMin: 35 12:23:48 -989.756146 0.0625 MDMin: 36 12:23:49 -989.753567 0.0619 MDMin: 37 12:23:49 -989.750736 0.0613 MDMin: 38 12:23:49 -989.748019 0.0797 MDMin: 39 12:23:49 -989.745772 0.0704 MDMin: 40 12:23:49 -989.743124 0.0602 MDMin: 41 12:23:49 -989.740252 0.0597 MDMin: 42 12:23:50 -989.737910 0.0593 MDMin: 43 12:23:50 -989.735821 0.0591 MDMin: 44 12:23:50 -989.733251 0.0587 MDMin: 45 12:23:51 -989.730511 0.0582 MDMin: 46 12:23:51 -989.728377 0.0578 MDMin: 47 12:23:51 -989.726425 0.0574 MDMin: 48 12:23:52 -989.723912 0.0568 MDMin: 49 12:23:52 -989.721264 0.0562 MDMin: 50 12:23:52 -989.719287 0.0557 MDMin: 51 12:23:52 -989.717478 0.0552 MDMin: 52 12:23:52 -989.715083 0.0546 MDMin: 53 12:23:53 -989.712543 0.0539 MDMin: 54 12:23:53 -989.710681 0.0534 MDMin: 55 12:23:53 -989.709018 0.0529 MDMin: 56 12:23:53 -989.706784 0.0523 MDMin: 57 12:23:54 -989.704364 0.0516 MDMin: 58 12:23:54 -989.702587 0.0511 MDMin: 59 12:23:54 -989.701065 0.0507 MDMin: 60 12:23:54 -989.699009 0.0501 MDMin: 61 12:23:54 -989.696717 0.0494 MDMin: 62 12:23:54 -989.695016 0.0489 MDMin: 63 12:23:54 -989.693630 0.0485 MDMin: 64 12:23:54 -989.691751 0.0479 MDMin: 65 12:23:55 -989.689593 0.0473 MDMin: 66 12:23:55 -989.687974 0.0468 MDMin: 67 12:23:56 -989.686714 0.0464 MDMin: 68 12:23:56 -989.685001 0.0459 MDMin: 69 12:23:56 -989.682978 0.0452 MDMin: 70 12:23:56 -989.681446 0.0448 MDMin: 71 12:23:57 -989.680304 0.0444 MDMin: 72 12:23:57 -989.678744 0.0439 MDMin: 73 12:23:57 -989.676853 0.0433 MDMin: 74 12:23:57 -989.675410 0.0428 MDMin: 75 12:23:58 -989.674377 0.0425 MDMin: 76 12:23:58 -989.672956 0.0420 MDMin: 77 12:23:58 -989.671195 0.0414 MDMin: 78 12:23:58 -989.669843 0.0409 MDMin: 79 12:23:59 -989.668910 0.0406 MDMin: 80 12:23:59 -989.667616 0.0402 MDMin: 81 12:24:00 -989.665981 0.0537 MDMin: 82 12:24:00 -989.664707 0.0554 MDMin: 83 12:24:01 -989.663746 0.0567 MDMin: 84 12:24:01 -989.662652 0.0573 MDMin: 85 12:24:01 -989.661358 0.0577 MDMin: 86 12:24:02 -989.660234 0.0578 MDMin: 87 12:24:02 -989.659387 0.0578 MDMin: 88 12:24:02 -989.658469 0.0576 MDMin: 89 12:24:03 -989.657379 0.0574 MDMin: 90 12:24:03 -989.656400 0.0570 MDMin: 91 12:24:03 -989.655653 0.0567 MDMin: 92 12:24:04 -989.654863 0.0563 MDMin: 93 12:24:04 -989.653917 0.0558 MDMin: 94 12:24:04 -989.653045 0.0552 MDMin: 95 12:24:05 -989.652376 0.0548 MDMin: 96 12:24:05 -989.651677 0.0543 MDMin: 97 12:24:05 -989.650836 0.0536 MDMin: 98 12:24:05 -989.650048 0.0529 MDMin: 99 12:24:06 -989.649444 0.0524 MDMin: 100 12:24:06 -989.648821 0.0518 MDMin: 101 12:24:06 -989.648065 0.0510 MDMin: 102 12:24:07 -989.647350 0.0503 MDMin: 103 12:24:07 -989.646805 0.0497 MDMin: 104 12:24:07 -989.646247 0.0491 MDMin: 105 12:24:08 -989.645567 0.0484 MDMin: 106 12:24:08 -989.644919 0.0480 MDMin: 107 12:24:08 -989.644428 0.0488 MDMin: 108 12:24:09 -989.643933 0.0544 MDMin: 109 12:24:09 -989.643350 0.0920 MDMin: 110 12:24:10 -989.642883 0.1761 MDMin: 111 12:24:10 -989.642581 0.1954 MDMin: 112 12:24:10 -989.642351 0.1315 MDMin: 113 12:24:10 -989.642128 0.0841 MDMin: 114 12:24:11 -989.641778 0.1145 MDMin: 115 12:24:11 -989.641410 0.1806 MDMin: 116 12:24:11 -989.641142 0.1818 MDMin: 117 12:24:11 -989.640937 0.1064 MDMin: 118 12:24:12 -989.640717 0.0765 MDMin: 119 12:24:12 -989.640355 0.1177 MDMin: 120 12:24:12 -989.640018 0.1803 MDMin: 121 12:24:13 -989.639784 0.1607 MDMin: 122 12:24:13 -989.639601 0.0852 MDMin: 123 12:24:13 -989.639364 0.0777 MDMin: 124 12:24:13 -989.639016 0.1267 MDMin: 125 12:24:13 -989.638731 0.1702 MDMin: 126 12:24:14 -989.638529 0.1292 MDMin: 127 12:24:14 -989.638360 0.0680 MDMin: 128 12:24:14 -989.638088 0.0837 MDMin: 129 12:24:15 -989.637762 0.1433 MDMin: 130 12:24:15 -989.637532 0.1555 MDMin: 131 12:24:15 -989.637368 0.0887 MDMin: 132 12:24:16 -989.637194 0.0612 MDMin: 133 12:24:16 -989.636892 0.0955 MDMin: 134 12:24:17 -989.636612 0.1521 MDMin: 135 12:24:17 -989.636430 0.1285 MDMin: 136 12:24:18 -989.636290 0.0625 MDMin: 137 12:24:18 -989.636077 0.0683 MDMin: 138 12:24:18 -989.635790 0.1177 MDMin: 139 12:24:19 -989.635585 0.1388 MDMin: 140 12:24:19 -989.635444 0.0836 MDMin: 141 12:24:19 -989.635302 0.0535 MDMin: 142 12:24:19 -989.635052 0.0804 MDMin: 143 12:24:20 -989.634809 0.1337 MDMin: 144 12:24:20 -989.634657 0.1140 MDMin: 145 12:24:21 -989.634545 0.0513 MDMin: 146 12:24:21 -989.634356 0.0604 MDMin: 147 12:24:21 -989.634110 0.1100 MDMin: 148 12:24:22 -989.633948 0.1230 MDMin: 149 12:24:22 -989.633841 0.0623 MDMin: 150 12:24:22 -989.633714 0.0491 MDMin: 151 12:24:23 -989.633501 0.0796 MDMin: 152 12:24:23 -989.633321 0.1195 MDMin: 153 12:24:24 -989.633212 0.0841 MDMin: 154 12:24:24 -989.633123 0.0407 MDMin: 155 12:24:24 -989.632945 0.0570 MDMin: 156 12:24:25 -989.632745 0.1107 MDMin: 157 12:24:25 -989.632634 0.1036 MDMin: 158 12:24:25 -989.632562 0.0409 MDMin: 159 12:24:25 -989.632432 0.0474 MDMin: 160 12:24:26 -989.632255 0.0900 MDMin: 161 12:24:26 -989.632147 0.1041 MDMin: 162 12:24:26 -989.632081 0.0480 MDMin: 163 12:24:26 -989.631994 0.0417 MDMin: 164 12:24:26 -989.631855 0.0687 MDMin: 165 12:24:26 -989.631748 0.0985 MDMin: 166 12:24:26 -989.631687 0.0607 MDMin: 167 12:24:26 -989.631631 0.0350 MDMin: 168 12:24:27 -989.631522 0.0504 MDMin: 169 12:24:27 -989.631413 0.0938 MDMin: 170 12:24:27 -989.631359 0.0760 MDMin: 171 12:24:28 -989.631323 0.0288 MDMin: 172 12:24:28 -989.631238 0.0371 MDMin: 173 12:24:28 -989.631133 0.0837 MDMin: 174 12:24:29 -989.631088 0.0915 MDMin: 175 12:24:29 -989.631066 0.0284 MDMin: 176 12:24:29 -989.631016 0.0332 MDMin: 177 12:24:30 -989.630950 0.0683 MDMin: 178 12:24:30 -989.630921 0.0874 MDMin: 179 12:24:30 -989.630910 0.0310 MDMin: 180 12:24:31 -989.630888 0.0316 MDMin: 181 12:24:31 -989.630860 0.0561 MDMin: 182 12:24:32 -989.630849 0.0769 MDMin: 183 12:24:32 -989.630849 0.0352 MDMin: 184 12:24:32 -989.630847 0.0294 MDMin: 185 12:24:33 -989.630847 0.0452 MDMin: 186 12:24:33 -989.630857 0.0679 MDMin: 187 12:24:33 -989.630870 0.0393 MDMin: 188 12:24:34 -989.630882 0.0258 MDMin: 189 12:24:34 -989.630907 0.0347 MDMin: 190 12:24:34 -989.630942 0.0583 MDMin: 191 12:24:35 -989.630971 0.0415 MDMin: 192 12:24:35 -989.630993 0.0211 MDMin: 193 12:24:35 -989.631040 0.0240 MDMin: 194 12:24:35 -989.631109 0.0397 MDMin: 195 12:24:35 -989.631157 0.0344 MDMin: 196 12:24:36 -989.631189 0.0184 MDMin: 197 12:24:36 -989.631254 0.0183 MDMin: 198 12:24:36 -989.631354 0.0189 MDMin: 199 12:24:37 -989.631421 0.0184 MDMin: 200 12:24:37 -989.631464 0.0175 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 989.741757 Iterations: 16 Function evaluations: 32 Formation Energy: 3.140799222107148 Migration Energy: 1.3522103899359763 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:24:39 -2355.018962 5.9161 MDMin: 1 12:24:40 -2356.976296 3.7069 MDMin: 2 12:24:41 -2357.754302 4.4329 MDMin: 3 12:24:41 -2358.354178 2.9213 MDMin: 4 12:24:42 -2358.468335 2.3701 MDMin: 5 12:24:43 -2358.560138 1.7976 MDMin: 6 12:24:43 -2358.597363 1.4579 MDMin: 7 12:24:44 -2358.613629 1.0561 MDMin: 8 12:24:45 -2358.623129 0.6549 MDMin: 9 12:24:45 -2358.629542 0.8328 MDMin: 10 12:24:46 -2358.633414 0.9405 MDMin: 11 12:24:47 -2358.635574 1.0350 MDMin: 12 12:24:47 -2358.636649 1.0641 MDMin: 13 12:24:48 -2358.636868 1.0362 MDMin: 14 12:24:49 -2358.636351 0.9304 MDMin: 15 12:24:49 -2358.635294 0.8054 MDMin: 16 12:24:50 -2358.633839 0.7365 MDMin: 17 12:24:50 -2358.632024 0.6679 MDMin: 18 12:24:51 -2358.629941 0.5869 MDMin: 19 12:24:52 -2358.627725 0.5150 MDMin: 20 12:24:52 -2358.625386 0.4443 MDMin: 21 12:24:53 -2358.622886 0.3826 MDMin: 22 12:24:54 -2358.620317 0.3252 MDMin: 23 12:24:54 -2358.617775 0.2794 MDMin: 24 12:24:55 -2358.615198 0.2375 MDMin: 25 12:24:55 -2358.612533 0.2024 MDMin: 26 12:24:56 -2358.609885 0.1709 MDMin: 27 12:24:57 -2358.607320 0.1463 MDMin: 28 12:24:58 -2358.604735 0.1237 MDMin: 29 12:24:58 -2358.602085 0.1048 MDMin: 30 12:24:59 -2358.599494 0.0878 MDMin: 31 12:24:59 -2358.597007 0.0746 MDMin: 32 12:25:00 -2358.594494 0.0638 MDMin: 33 12:25:01 -2358.591923 0.0633 MDMin: 34 12:25:01 -2358.589440 0.0629 MDMin: 35 12:25:02 -2358.587073 0.0624 MDMin: 36 12:25:02 -2358.584668 0.0619 MDMin: 37 12:25:03 -2358.582207 0.0614 MDMin: 38 12:25:04 -2358.579857 0.0608 MDMin: 39 12:25:04 -2358.577630 0.0603 MDMin: 40 12:25:05 -2358.575351 0.0598 MDMin: 41 12:25:05 -2358.573020 0.0592 MDMin: 42 12:25:06 -2358.570817 0.0587 MDMin: 43 12:25:06 -2358.568738 0.0581 MDMin: 44 12:25:07 -2358.566597 0.0576 MDMin: 45 12:25:08 -2358.564399 0.0570 MDMin: 46 12:25:08 -2358.562342 0.0564 MDMin: 47 12:25:09 -2358.560425 0.0559 MDMin: 48 12:25:09 -2358.558422 0.0554 MDMin: 49 12:25:10 -2358.556356 0.0548 MDMin: 50 12:25:11 -2358.554456 0.0542 MDMin: 51 12:25:11 -2358.552687 0.0537 MDMin: 52 12:25:12 -2358.550813 0.0531 MDMin: 53 12:25:12 -2358.548882 0.0525 MDMin: 54 12:25:13 -2358.547130 0.0520 MDMin: 55 12:25:14 -2358.545499 0.0515 MDMin: 56 12:25:14 -2358.543749 0.0509 MDMin: 57 12:25:15 -2358.541945 0.0504 MDMin: 58 12:25:16 -2358.540330 0.0498 MDMin: 59 12:25:16 -2358.538827 0.0493 MDMin: 60 12:25:17 -2358.537193 0.0488 MDMin: 61 12:25:17 -2358.535510 0.0482 MDMin: 62 12:25:17 -2358.534021 0.0477 MDMin: 63 12:25:18 -2358.532637 0.0473 MDMin: 64 12:25:19 -2358.531116 0.0467 MDMin: 65 12:25:19 -2358.529548 0.0462 MDMin: 66 12:25:20 -2358.528176 0.0457 MDMin: 67 12:25:21 -2358.526903 0.0452 MDMin: 68 12:25:22 -2358.525491 0.0447 MDMin: 69 12:25:22 -2358.524033 0.0442 MDMin: 70 12:25:23 -2358.522769 0.0437 MDMin: 71 12:25:23 -2358.521602 0.0433 MDMin: 72 12:25:24 -2358.520296 0.0428 MDMin: 73 12:25:25 -2358.518943 0.0423 MDMin: 74 12:25:25 -2358.517779 0.0419 MDMin: 75 12:25:26 -2358.516712 0.0415 MDMin: 76 12:25:26 -2358.515509 0.0442 MDMin: 77 12:25:27 -2358.514252 0.0547 MDMin: 78 12:25:28 -2358.513137 0.0566 MDMin: 79 12:25:28 -2358.512072 0.0579 MDMin: 80 12:25:29 -2358.511010 0.0584 MDMin: 81 12:25:30 -2358.509974 0.0587 MDMin: 82 12:25:30 -2358.509010 0.0587 MDMin: 83 12:25:31 -2358.508100 0.0586 MDMin: 84 12:25:31 -2358.507198 0.0584 MDMin: 85 12:25:32 -2358.506314 0.0581 MDMin: 86 12:25:32 -2358.505488 0.0577 MDMin: 87 12:25:33 -2358.504707 0.0574 MDMin: 88 12:25:34 -2358.503930 0.0569 MDMin: 89 12:25:34 -2358.503162 0.0564 MDMin: 90 12:25:35 -2358.502438 0.0559 MDMin: 91 12:25:36 -2358.501753 0.0553 MDMin: 92 12:25:36 -2358.501069 0.0547 MDMin: 93 12:25:37 -2358.500390 0.0541 MDMin: 94 12:25:38 -2358.499748 0.0534 MDMin: 95 12:25:39 -2358.499139 0.0528 MDMin: 96 12:25:39 -2358.498531 0.0521 MDMin: 97 12:25:40 -2358.497926 0.0514 MDMin: 98 12:25:41 -2358.497353 0.0508 MDMin: 99 12:25:42 -2358.496811 0.0502 MDMin: 100 12:25:43 -2358.496270 0.0499 MDMin: 101 12:25:44 -2358.495731 0.0520 MDMin: 102 12:25:45 -2358.495227 0.0663 MDMin: 103 12:25:45 -2358.494778 0.1106 MDMin: 104 12:25:46 -2358.494411 0.1752 MDMin: 105 12:25:46 -2358.494133 0.1930 MDMin: 106 12:25:47 -2358.493911 0.1422 MDMin: 107 12:25:48 -2358.493697 0.0994 MDMin: 108 12:25:49 -2358.493400 0.1233 MDMin: 109 12:25:50 -2358.493082 0.1764 MDMin: 110 12:25:50 -2358.492834 0.1793 MDMin: 111 12:25:51 -2358.492635 0.1212 MDMin: 112 12:25:52 -2358.492425 0.0925 MDMin: 113 12:25:53 -2358.492127 0.1259 MDMin: 114 12:25:53 -2358.491837 0.1759 MDMin: 115 12:25:54 -2358.491618 0.1620 MDMin: 116 12:25:55 -2358.491440 0.0989 MDMin: 117 12:25:56 -2358.491223 0.0901 MDMin: 118 12:25:56 -2358.490929 0.1349 MDMin: 119 12:25:57 -2358.490677 0.1715 MDMin: 120 12:25:58 -2358.490490 0.1339 MDMin: 121 12:25:59 -2358.490326 0.0807 MDMin: 122 12:25:59 -2358.490087 0.0962 MDMin: 123 12:26:00 -2358.489811 0.1489 MDMin: 124 12:26:01 -2358.489606 0.1576 MDMin: 125 12:26:02 -2358.489450 0.0999 MDMin: 126 12:26:02 -2358.489283 0.0746 MDMin: 127 12:26:03 -2358.489030 0.1079 MDMin: 128 12:26:04 -2358.488795 0.1553 MDMin: 129 12:26:05 -2358.488628 0.1324 MDMin: 130 12:26:05 -2358.488494 0.0721 MDMin: 131 12:26:06 -2358.488300 0.0797 MDMin: 132 12:26:07 -2358.488055 0.1301 MDMin: 133 12:26:08 -2358.487875 0.1462 MDMin: 134 12:26:08 -2358.487746 0.0894 MDMin: 135 12:26:09 -2358.487610 0.0639 MDMin: 136 12:26:10 -2358.487392 0.0955 MDMin: 137 12:26:10 -2358.487189 0.1425 MDMin: 138 12:26:11 -2358.487055 0.1160 MDMin: 139 12:26:11 -2358.486949 0.0593 MDMin: 140 12:26:12 -2358.486776 0.0727 MDMin: 141 12:26:13 -2358.486568 0.1243 MDMin: 142 12:26:14 -2358.486430 0.1292 MDMin: 143 12:26:14 -2358.486333 0.0681 MDMin: 144 12:26:15 -2358.486210 0.0597 MDMin: 145 12:26:16 -2358.486026 0.0958 MDMin: 146 12:26:16 -2358.485879 0.1283 MDMin: 147 12:26:17 -2358.485783 0.0872 MDMin: 148 12:26:17 -2358.485696 0.0503 MDMin: 149 12:26:18 -2358.485543 0.0713 MDMin: 150 12:26:19 -2358.485386 0.1220 MDMin: 151 12:26:20 -2358.485292 0.1060 MDMin: 152 12:26:20 -2358.485225 0.0459 MDMin: 153 12:26:21 -2358.485103 0.0572 MDMin: 154 12:26:22 -2358.484952 0.1082 MDMin: 155 12:26:22 -2358.484863 0.1133 MDMin: 156 12:26:23 -2358.484807 0.0484 MDMin: 157 12:26:24 -2358.484719 0.0501 MDMin: 158 12:26:24 -2358.484595 0.0892 MDMin: 159 12:26:25 -2358.484512 0.1097 MDMin: 160 12:26:25 -2358.484464 0.0565 MDMin: 161 12:26:26 -2358.484405 0.0443 MDMin: 162 12:26:27 -2358.484311 0.0702 MDMin: 163 12:26:27 -2358.484234 0.1040 MDMin: 164 12:26:28 -2358.484193 0.0677 MDMin: 165 12:26:29 -2358.484156 0.0378 MDMin: 166 12:26:29 -2358.484087 0.0542 MDMin: 167 12:26:30 -2358.484019 0.0985 MDMin: 168 12:26:31 -2358.483988 0.0797 MDMin: 169 12:26:32 -2358.483967 0.0319 MDMin: 170 12:26:33 -2358.483920 0.0421 MDMin: 171 12:26:34 -2358.483869 0.0898 MDMin: 172 12:26:35 -2358.483851 0.0910 MDMin: 173 12:26:35 -2358.483843 0.0288 MDMin: 174 12:26:36 -2358.483822 0.0354 MDMin: 175 12:26:37 -2358.483800 0.0768 MDMin: 176 12:26:37 -2358.483799 0.0943 MDMin: 177 12:26:38 -2358.483804 0.0296 MDMin: 178 12:26:39 -2358.483807 0.0330 MDMin: 179 12:26:40 -2358.483819 0.0639 MDMin: 180 12:26:41 -2358.483839 0.0846 MDMin: 181 12:26:41 -2358.483855 0.0322 MDMin: 182 12:26:42 -2358.483876 0.0312 MDMin: 183 12:26:43 -2358.483916 0.0522 MDMin: 184 12:26:43 -2358.483956 0.0719 MDMin: 185 12:26:44 -2358.483986 0.0344 MDMin: 186 12:26:44 -2358.484020 0.0281 MDMin: 187 12:26:45 -2358.484080 0.0402 MDMin: 188 12:26:46 -2358.484143 0.0573 MDMin: 189 12:26:47 -2358.484188 0.0332 MDMin: 190 12:26:47 -2358.484230 0.0228 MDMin: 191 12:26:49 -2358.484307 0.0268 MDMin: 192 12:26:49 -2358.484393 0.0363 MDMin: 193 12:26:50 -2358.484454 0.0256 MDMin: 194 12:26:50 -2358.484500 0.0190 MDMin: 195 12:26:51 -2358.484591 0.0191 MDMin: 196 12:26:52 -2358.484709 0.0201 MDMin: 197 12:26:52 -2358.484787 0.0188 MDMin: 198 12:26:53 -2358.484838 0.0180 MDMin: 199 12:26:54 -2358.484941 0.0179 MDMin: 200 12:26:55 -2358.485093 0.0172 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2358.615013 Iterations: 18 Function evaluations: 36 Formation Energy: 3.1406753445107825 Migration Energy: 1.286011772052916 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:26:58 -4611.703886 5.9142 MDMin: 1 12:26:59 -4613.662887 3.7025 MDMin: 2 12:27:00 -4614.438275 4.3983 MDMin: 3 12:27:01 -4615.036812 2.9245 MDMin: 4 12:27:01 -4615.150441 2.3630 MDMin: 5 12:27:02 -4615.241393 1.7923 MDMin: 6 12:27:03 -4615.278369 1.4534 MDMin: 7 12:27:03 -4615.294572 1.0573 MDMin: 8 12:27:04 -4615.304078 0.7011 MDMin: 9 12:27:05 -4615.310539 0.8823 MDMin: 10 12:27:06 -4615.314552 0.9880 MDMin: 11 12:27:07 -4615.316909 1.0702 MDMin: 12 12:27:08 -4615.318206 1.0774 MDMin: 13 12:27:08 -4615.318677 1.0236 MDMin: 14 12:27:09 -4615.318421 0.8970 MDMin: 15 12:27:10 -4615.317606 0.7933 MDMin: 16 12:27:10 -4615.316377 0.7171 MDMin: 17 12:27:11 -4615.314768 0.6391 MDMin: 18 12:27:12 -4615.312867 0.5520 MDMin: 19 12:27:13 -4615.310822 0.4770 MDMin: 20 12:27:13 -4615.308644 0.4059 MDMin: 21 12:27:15 -4615.306289 0.3447 MDMin: 22 12:27:15 -4615.303858 0.2894 MDMin: 23 12:27:16 -4615.301461 0.2461 MDMin: 24 12:27:17 -4615.299022 0.2075 MDMin: 25 12:27:18 -4615.296480 0.1751 MDMin: 26 12:27:18 -4615.293955 0.1468 MDMin: 27 12:27:19 -4615.291523 0.1249 MDMin: 28 12:27:20 -4615.289063 0.1052 MDMin: 29 12:27:21 -4615.286519 0.0886 MDMin: 30 12:27:22 -4615.284040 0.0742 MDMin: 31 12:27:23 -4615.281678 0.0643 MDMin: 32 12:27:23 -4615.279277 0.0640 MDMin: 33 12:27:24 -4615.276797 0.0635 MDMin: 34 12:27:25 -4615.274412 0.0631 MDMin: 35 12:27:25 -4615.272161 0.0626 MDMin: 36 12:27:26 -4615.269853 0.0621 MDMin: 37 12:27:27 -4615.267463 0.0615 MDMin: 38 12:27:27 -4615.265194 0.0610 MDMin: 39 12:27:28 -4615.263069 0.0605 MDMin: 40 12:27:29 -4615.260866 0.0599 MDMin: 41 12:27:29 -4615.258585 0.0594 MDMin: 42 12:27:30 -4615.256450 0.0588 MDMin: 43 12:27:32 -4615.254455 0.0582 MDMin: 44 12:27:33 -4615.252367 0.0577 MDMin: 45 12:27:34 -4615.250205 0.0571 MDMin: 46 12:27:35 -4615.248207 0.0565 MDMin: 47 12:27:36 -4615.246345 0.0559 MDMin: 48 12:27:36 -4615.244377 0.0553 MDMin: 49 12:27:37 -4615.242339 0.0547 MDMin: 50 12:27:38 -4615.240478 0.0542 MDMin: 51 12:27:39 -4615.238749 0.0536 MDMin: 52 12:27:40 -4615.236904 0.0530 MDMin: 53 12:27:41 -4615.234994 0.0524 MDMin: 54 12:27:41 -4615.233267 0.0518 MDMin: 55 12:27:42 -4615.231669 0.0513 MDMin: 56 12:27:43 -4615.229949 0.0507 MDMin: 57 12:27:44 -4615.228164 0.0501 MDMin: 58 12:27:44 -4615.226566 0.0496 MDMin: 59 12:27:45 -4615.225094 0.0491 MDMin: 60 12:27:46 -4615.223497 0.0485 MDMin: 61 12:27:47 -4615.221838 0.0480 MDMin: 62 12:27:48 -4615.220362 0.0474 MDMin: 63 12:27:48 -4615.219003 0.0470 MDMin: 64 12:27:49 -4615.217526 0.0464 MDMin: 65 12:27:50 -4615.215993 0.0459 MDMin: 66 12:27:50 -4615.214631 0.0454 MDMin: 67 12:27:51 -4615.213385 0.0449 MDMin: 68 12:27:52 -4615.212023 0.0444 MDMin: 69 12:27:53 -4615.210600 0.0439 MDMin: 70 12:27:53 -4615.209348 0.0434 MDMin: 71 12:27:54 -4615.208211 0.0430 MDMin: 72 12:27:56 -4615.206959 0.0425 MDMin: 73 12:27:56 -4615.205645 0.0420 MDMin: 74 12:27:57 -4615.204496 0.0415 MDMin: 75 12:27:58 -4615.203459 0.0411 MDMin: 76 12:27:59 -4615.202312 0.0440 MDMin: 77 12:28:00 -4615.201097 0.0542 MDMin: 78 12:28:01 -4615.200010 0.0561 MDMin: 79 12:28:02 -4615.199000 0.0573 MDMin: 80 12:28:03 -4615.197987 0.0578 MDMin: 81 12:28:04 -4615.196975 0.0581 MDMin: 82 12:28:04 -4615.196039 0.0581 MDMin: 83 12:28:05 -4615.195177 0.0580 MDMin: 84 12:28:06 -4615.194322 0.0578 MDMin: 85 12:28:07 -4615.193465 0.0575 MDMin: 86 12:28:08 -4615.192666 0.0571 MDMin: 87 12:28:09 -4615.191931 0.0568 MDMin: 88 12:28:09 -4615.191199 0.0563 MDMin: 89 12:28:10 -4615.190461 0.0558 MDMin: 90 12:28:11 -4615.189767 0.0553 MDMin: 91 12:28:11 -4615.189126 0.0547 MDMin: 92 12:28:12 -4615.188488 0.0541 MDMin: 93 12:28:13 -4615.187840 0.0535 MDMin: 94 12:28:14 -4615.187229 0.0529 MDMin: 95 12:28:14 -4615.186664 0.0522 MDMin: 96 12:28:15 -4615.186102 0.0516 MDMin: 97 12:28:16 -4615.185531 0.0509 MDMin: 98 12:28:17 -4615.184990 0.0502 MDMin: 99 12:28:17 -4615.184493 0.0496 MDMin: 100 12:28:18 -4615.183998 0.0490 MDMin: 101 12:28:19 -4615.183494 0.0489 MDMin: 102 12:28:20 -4615.183018 0.0523 MDMin: 103 12:28:20 -4615.182587 0.0695 MDMin: 104 12:28:22 -4615.182187 0.1210 MDMin: 105 12:28:22 -4615.181863 0.1943 MDMin: 106 12:28:23 -4615.181625 0.2055 MDMin: 107 12:28:24 -4615.181437 0.1395 MDMin: 108 12:28:24 -4615.181247 0.0992 MDMin: 109 12:28:25 -4615.180967 0.1358 MDMin: 110 12:28:26 -4615.180688 0.1967 MDMin: 111 12:28:27 -4615.180480 0.1875 MDMin: 112 12:28:28 -4615.180313 0.1164 MDMin: 113 12:28:28 -4615.180119 0.0968 MDMin: 114 12:28:29 -4615.179846 0.1423 MDMin: 115 12:28:30 -4615.179602 0.1933 MDMin: 116 12:28:31 -4615.179421 0.1649 MDMin: 117 12:28:31 -4615.179270 0.0946 MDMin: 118 12:28:32 -4615.179066 0.0984 MDMin: 119 12:28:33 -4615.178804 0.1565 MDMin: 120 12:28:34 -4615.178599 0.1854 MDMin: 121 12:28:35 -4615.178449 0.1279 MDMin: 122 12:28:36 -4615.178307 0.0795 MDMin: 123 12:28:36 -4615.178081 0.1096 MDMin: 124 12:28:37 -4615.177846 0.1720 MDMin: 125 12:28:38 -4615.177684 0.1641 MDMin: 126 12:28:40 -4615.177560 0.0917 MDMin: 127 12:28:41 -4615.177404 0.0817 MDMin: 128 12:28:42 -4615.177181 0.1289 MDMin: 129 12:28:43 -4615.176997 0.1702 MDMin: 130 12:28:44 -4615.176869 0.1275 MDMin: 131 12:28:45 -4615.176757 0.0703 MDMin: 132 12:28:46 -4615.176576 0.0915 MDMin: 133 12:28:46 -4615.176373 0.1542 MDMin: 134 12:28:47 -4615.176237 0.1546 MDMin: 135 12:28:48 -4615.176140 0.0794 MDMin: 136 12:28:48 -4615.176014 0.0706 MDMin: 137 12:28:49 -4615.175826 0.1180 MDMin: 138 12:28:50 -4615.175678 0.1573 MDMin: 139 12:28:50 -4615.175582 0.1062 MDMin: 140 12:28:51 -4615.175494 0.0591 MDMin: 141 12:28:52 -4615.175339 0.0857 MDMin: 142 12:28:53 -4615.175179 0.1471 MDMin: 143 12:28:53 -4615.175082 0.1320 MDMin: 144 12:28:55 -4615.175012 0.0600 MDMin: 145 12:28:56 -4615.174898 0.0686 MDMin: 146 12:28:56 -4615.174751 0.1221 MDMin: 147 12:28:57 -4615.174654 0.1383 MDMin: 148 12:28:58 -4615.174592 0.0742 MDMin: 149 12:28:59 -4615.174516 0.0574 MDMin: 150 12:28:59 -4615.174397 0.0917 MDMin: 151 12:29:00 -4615.174298 0.1350 MDMin: 152 12:29:01 -4615.174240 0.0961 MDMin: 153 12:29:01 -4615.174190 0.0478 MDMin: 154 12:29:02 -4615.174096 0.0681 MDMin: 155 12:29:02 -4615.173997 0.1281 MDMin: 156 12:29:03 -4615.173946 0.1155 MDMin: 157 12:29:04 -4615.173912 0.0427 MDMin: 158 12:29:04 -4615.173844 0.0549 MDMin: 159 12:29:06 -4615.173759 0.1143 MDMin: 160 12:29:06 -4615.173718 0.1228 MDMin: 161 12:29:07 -4615.173696 0.0439 MDMin: 162 12:29:08 -4615.173653 0.0490 MDMin: 163 12:29:09 -4615.173596 0.0963 MDMin: 164 12:29:10 -4615.173568 0.1174 MDMin: 165 12:29:11 -4615.173556 0.0501 MDMin: 166 12:29:12 -4615.173535 0.0450 MDMin: 167 12:29:12 -4615.173506 0.0783 MDMin: 168 12:29:13 -4615.173493 0.1089 MDMin: 169 12:29:14 -4615.173491 0.0588 MDMin: 170 12:29:15 -4615.173487 0.0401 MDMin: 171 12:29:16 -4615.173482 0.0623 MDMin: 172 12:29:16 -4615.173486 0.1018 MDMin: 173 12:29:17 -4615.173497 0.0685 MDMin: 174 12:29:18 -4615.173506 0.0341 MDMin: 175 12:29:19 -4615.173523 0.0485 MDMin: 176 12:29:19 -4615.173552 0.0947 MDMin: 177 12:29:20 -4615.173579 0.0794 MDMin: 178 12:29:21 -4615.173599 0.0282 MDMin: 179 12:29:22 -4615.173638 0.0369 MDMin: 180 12:29:23 -4615.173703 0.0828 MDMin: 181 12:29:23 -4615.173753 0.0919 MDMin: 182 12:29:24 -4615.173785 0.0256 MDMin: 183 12:29:25 -4615.173847 0.0306 MDMin: 184 12:29:26 -4615.173950 0.0662 MDMin: 185 12:29:27 -4615.174027 0.0905 MDMin: 186 12:29:27 -4615.174073 0.0265 MDMin: 187 12:29:27 -4615.174146 0.0277 MDMin: 188 12:29:27 -4615.174266 0.0484 MDMin: 189 12:29:27 -4615.174364 0.0643 MDMin: 190 12:29:28 -4615.174425 0.0258 MDMin: 191 12:29:28 -4615.174498 0.0225 MDMin: 192 12:29:29 -4615.174623 0.0281 MDMin: 193 12:29:29 -4615.174737 0.0338 MDMin: 194 12:29:30 -4615.174814 0.0213 MDMin: 195 12:29:30 -4615.174882 0.0189 MDMin: 196 12:29:31 -4615.175013 0.0190 MDMin: 197 12:29:32 -4615.175158 0.0195 MDMin: 198 12:29:33 -4615.175252 0.0182 MDMin: 199 12:29:34 -4615.175318 0.0180 MDMin: 200 12:29:34 -4615.175463 0.0178 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4615.163556 Iterations: 17 Function evaluations: 34 Formation Energy: 3.1406355213130155 Migration Energy: 1.4192111752245182 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.3522103899359763, 3.140799222107148] [4, 1.286011772052916, 3.1406753445107825] [5, 1.4192111752245182, 3.1406355213130155] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [1.3522103899359763, 1.286011772052916] Fitting Results: (array([1.23770467, 3.09165437]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.286011772052916, 1.4192111752245182] Fitting Results: (array([ 1.55896137, -17.46877419]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [1.3522103899359763, 1.286011772052916, 1.4192111752245182] Fitting Results: (array([ 1.37543373, -1.13527112]), array([0.00828697]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.140799222107148, 3.1406753445107825] Fitting Results: (array([3.14058495, 0.00578542]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.1406753445107825, 3.1406355213130155] Fitting Results: (array([3.14059374, 0.00522271]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.140799222107148, 3.1406753445107825, 3.1406355213130155] Fitting Results: (array([3.14058872, 0.00566973]), array([6.2071438e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.5589613687160344, 0.18352763671303984] Vacancy Formation Energy: [3.140593739597324, 5.022840456447852e-06] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.5589613687160344 "source-unit" "eV" "source-std-uncert-value" 0.18352763671303984 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-b" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-c" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 3.140593739597324 "source-unit" "eV" "source-std-uncert-value" 5.022840456447852e-06 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "diamond" ] } "host-a" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-b" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-c" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -36.994781999927 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.429391741752625 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]