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 MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002 diamond [5.431141197681427] 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 12:20:46 -989.980596 2.2233 MDMin: 1 12:20:47 -990.404190 1.7786 MDMin: 2 12:20:49 -991.221804 0.8872 MDMin: 3 12:20:50 -991.568089 0.3615 MDMin: 4 12:20:51 -991.664130 0.5075 MDMin: 5 12:20:52 -991.693336 0.3190 MDMin: 6 12:20:53 -991.705823 0.1786 MDMin: 7 12:20:54 -991.720176 0.1624 MDMin: 8 12:20:55 -991.734224 0.1771 MDMin: 9 12:20:56 -991.741168 0.2508 MDMin: 10 12:20:56 -991.743029 0.1178 MDMin: 11 12:20:57 -991.747283 0.1232 MDMin: 12 12:20:59 -991.749950 0.1314 MDMin: 13 12:21:00 -991.751633 0.1387 MDMin: 14 12:21:01 -991.753462 0.1498 MDMin: 15 12:21:02 -991.755249 0.1526 MDMin: 16 12:21:03 -991.756436 0.1312 MDMin: 17 12:21:04 -991.757226 0.1191 MDMin: 18 12:21:06 -991.758184 0.1033 MDMin: 19 12:21:08 -991.759206 0.0848 MDMin: 20 12:21:09 -991.759879 0.0733 MDMin: 21 12:21:10 -991.760287 0.0643 MDMin: 22 12:21:12 -991.760863 0.0641 MDMin: 23 12:21:13 -991.761538 0.0611 MDMin: 24 12:21:14 -991.761973 0.0657 MDMin: 25 12:21:16 -991.762164 0.0565 MDMin: 26 12:21:16 -991.762528 0.0528 MDMin: 27 12:21:18 -991.763027 0.0467 MDMin: 28 12:21:19 -991.763472 0.0619 MDMin: 29 12:21:20 -991.763576 0.0400 MDMin: 30 12:21:21 -991.763713 0.0387 MDMin: 31 12:21:22 -991.763926 0.0364 MDMin: 32 12:21:23 -991.764157 0.0339 MDMin: 33 12:21:24 -991.764259 0.0330 MDMin: 34 12:21:25 -991.764302 0.0326 MDMin: 35 12:21:27 -991.764416 0.0315 MDMin: 36 12:21:28 -991.764567 0.0300 MDMin: 37 12:21:29 -991.764686 0.0322 MDMin: 38 12:21:30 -991.764720 0.0287 MDMin: 39 12:21:32 -991.764799 0.0281 MDMin: 40 12:21:33 -991.764915 0.0271 MDMin: 41 12:21:34 -991.765058 0.0260 MDMin: 42 12:21:35 -991.765152 0.0352 MDMin: 43 12:21:36 -991.765167 0.0254 MDMin: 44 12:21:36 -991.765226 0.0250 MDMin: 45 12:21:38 -991.765246 0.0249 MDMin: 46 12:21:39 -991.765297 0.0246 MDMin: 47 12:21:40 -991.765374 0.0243 MDMin: 48 12:21:41 -991.765467 0.0239 MDMin: 49 12:21:42 -991.765522 0.0243 MDMin: 50 12:21:43 -991.765536 0.0238 MDMin: 51 12:21:44 -991.765583 0.0243 MDMin: 52 12:21:45 -991.765625 0.0260 MDMin: 53 12:21:47 -991.765657 0.0274 MDMin: 54 12:21:49 -991.765692 0.0292 MDMin: 55 12:21:50 -991.765736 0.0318 MDMin: 56 12:21:52 -991.765781 0.0350 MDMin: 57 12:21:53 -991.765819 0.0381 MDMin: 58 12:21:55 -991.765853 0.0413 MDMin: 59 12:21:56 -991.765893 0.0418 MDMin: 60 12:21:57 -991.765939 0.0382 MDMin: 61 12:21:59 -991.765982 0.0370 MDMin: 62 12:22:00 -991.766017 0.0363 MDMin: 63 12:22:02 -991.766055 0.0358 MDMin: 64 12:22:03 -991.766102 0.0356 MDMin: 65 12:22:04 -991.766150 0.0357 MDMin: 66 12:22:05 -991.766191 0.0359 MDMin: 67 12:22:06 -991.766230 0.0362 MDMin: 68 12:22:07 -991.766276 0.0368 MDMin: 69 12:22:08 -991.766328 0.0391 MDMin: 70 12:22:09 -991.766377 0.0433 MDMin: 71 12:22:10 -991.766420 0.0472 MDMin: 72 12:22:11 -991.766467 0.0517 MDMin: 73 12:22:13 -991.766522 0.0572 MDMin: 74 12:22:15 -991.766579 0.0630 MDMin: 75 12:22:15 -991.766631 0.0684 MDMin: 76 12:22:17 -991.766681 0.0736 MDMin: 77 12:22:18 -991.766739 0.0794 MDMin: 78 12:22:19 -991.766803 0.0864 MDMin: 79 12:22:20 -991.766865 0.0937 MDMin: 80 12:22:20 -991.766923 0.1013 MDMin: 81 12:22:21 -991.766986 0.1105 MDMin: 82 12:22:21 -991.767057 0.1226 MDMin: 83 12:22:22 -991.767132 0.1375 MDMin: 84 12:22:23 -991.767204 0.1535 MDMin: 85 12:22:25 -991.767277 0.1690 MDMin: 86 12:22:25 -991.767358 0.1846 MDMin: 87 12:22:27 -991.767437 0.1986 MDMin: 88 12:22:28 -991.767503 0.2085 MDMin: 89 12:22:29 -991.767559 0.2150 MDMin: 90 12:22:30 -991.767612 0.2195 MDMin: 91 12:22:31 -991.767664 0.2223 MDMin: 92 12:22:32 -991.767712 0.2232 MDMin: 93 12:22:34 -991.767753 0.2218 MDMin: 94 12:22:34 -991.767792 0.2187 MDMin: 95 12:22:36 -991.767830 0.2139 MDMin: 96 12:22:36 -991.767868 0.2076 MDMin: 97 12:22:37 -991.767902 0.2004 MDMin: 98 12:22:38 -991.767932 0.1919 MDMin: 99 12:22:39 -991.767963 0.1819 MDMin: 100 12:22:40 -991.767995 0.1707 MDMin: 101 12:22:41 -991.768024 0.1598 MDMin: 102 12:22:42 -991.768050 0.1495 MDMin: 103 12:22:42 -991.768076 0.1391 MDMin: 104 12:22:43 -991.768103 0.1281 MDMin: 105 12:22:44 -991.768130 0.1177 MDMin: 106 12:22:45 -991.768153 0.1092 MDMin: 107 12:22:46 -991.768176 0.1016 MDMin: 108 12:22:46 -991.768201 0.0940 MDMin: 109 12:22:47 -991.768226 0.0870 MDMin: 110 12:22:49 -991.768248 0.0812 MDMin: 111 12:22:50 -991.768269 0.0759 MDMin: 112 12:22:50 -991.768292 0.0706 MDMin: 113 12:22:50 -991.768316 0.0654 MDMin: 114 12:22:51 -991.768337 0.0611 MDMin: 115 12:22:51 -991.768357 0.0573 MDMin: 116 12:22:52 -991.768379 0.0534 MDMin: 117 12:22:53 -991.768403 0.0496 MDMin: 118 12:22:54 -991.768424 0.0463 MDMin: 119 12:22:55 -991.768443 0.0436 MDMin: 120 12:22:56 -991.768464 0.0408 MDMin: 121 12:22:57 -991.768487 0.0379 MDMin: 122 12:22:58 -991.768508 0.0354 MDMin: 123 12:22:59 -991.768527 0.0346 MDMin: 124 12:23:00 -991.768547 0.0339 MDMin: 125 12:23:01 -991.768570 0.0331 MDMin: 126 12:23:03 -991.768592 0.0324 MDMin: 127 12:23:04 -991.768610 0.0318 MDMin: 128 12:23:05 -991.768630 0.0312 MDMin: 129 12:23:06 -991.768653 0.0305 MDMin: 130 12:23:07 -991.768676 0.0298 MDMin: 131 12:23:09 -991.768695 0.0293 MDMin: 132 12:23:10 -991.768713 0.0288 MDMin: 133 12:23:10 -991.768736 0.0282 MDMin: 134 12:23:11 -991.768760 0.0276 MDMin: 135 12:23:11 -991.768780 0.0271 MDMin: 136 12:23:13 -991.768797 0.0267 MDMin: 137 12:23:13 -991.768819 0.0262 MDMin: 138 12:23:14 -991.768844 0.0256 MDMin: 139 12:23:15 -991.768866 0.0252 MDMin: 140 12:23:17 -991.768883 0.0248 MDMin: 141 12:23:18 -991.768903 0.0244 MDMin: 142 12:23:19 -991.768929 0.0239 MDMin: 143 12:23:20 -991.768953 0.0234 MDMin: 144 12:23:22 -991.768970 0.0231 MDMin: 145 12:23:24 -991.768989 0.0228 MDMin: 146 12:23:25 -991.769013 0.0224 MDMin: 147 12:23:25 -991.769039 0.0220 MDMin: 148 12:23:26 -991.769059 0.0217 MDMin: 149 12:23:27 -991.769076 0.0214 MDMin: 150 12:23:28 -991.769098 0.0211 MDMin: 151 12:23:29 -991.769125 0.0207 MDMin: 152 12:23:30 -991.769148 0.0204 MDMin: 153 12:23:31 -991.769164 0.0202 MDMin: 154 12:23:31 -991.769184 0.0199 MDMin: 155 12:23:32 -991.768614 0.1009 MDMin: 156 12:23:34 -991.768394 0.0855 MDMin: 157 12:23:35 -991.767943 0.0608 MDMin: 158 12:23:36 -991.767270 0.0525 MDMin: 159 12:23:37 -991.766679 0.0784 MDMin: 160 12:23:39 -991.766586 0.0452 MDMin: 161 12:23:40 -991.766257 0.0447 MDMin: 162 12:23:41 -991.766111 0.0447 MDMin: 163 12:23:43 -991.765925 0.0448 MDMin: 164 12:23:44 -991.765666 0.0449 MDMin: 165 12:23:45 -991.765416 0.0450 MDMin: 166 12:23:46 -991.765289 0.0450 MDMin: 167 12:23:48 -991.765192 0.0450 MDMin: 168 12:23:49 -991.765045 0.0451 MDMin: 169 12:23:50 -991.764872 0.0446 MDMin: 170 12:23:51 -991.764748 0.0423 MDMin: 171 12:23:53 -991.764697 0.0418 MDMin: 172 12:23:55 -991.764625 0.0410 MDMin: 173 12:23:58 -991.764534 0.0399 MDMin: 174 12:23:59 -991.764458 0.0390 MDMin: 175 12:24:01 -991.764427 0.0385 MDMin: 176 12:24:02 -991.764405 0.0382 MDMin: 177 12:24:03 -991.764375 0.0375 MDMin: 178 12:24:04 -991.764347 0.0367 MDMin: 179 12:24:06 -991.764337 0.0360 MDMin: 180 12:24:06 -991.764336 0.0357 MDMin: 181 12:24:07 -991.764339 0.0353 MDMin: 182 12:24:08 -991.764351 0.0347 MDMin: 183 12:24:09 -991.764374 0.0340 MDMin: 184 12:24:10 -991.764395 0.0336 MDMin: 185 12:24:11 -991.764412 0.0333 MDMin: 186 12:24:12 -991.764443 0.0328 MDMin: 187 12:24:12 -991.764492 0.0331 MDMin: 188 12:24:13 -991.764547 0.0349 MDMin: 189 12:24:14 -991.764582 0.0361 MDMin: 190 12:24:15 -991.764617 0.0373 MDMin: 191 12:24:16 -991.764672 0.0393 MDMin: 192 12:24:17 -991.764746 0.0422 MDMin: 193 12:24:18 -991.764814 0.0450 MDMin: 194 12:24:19 -991.764860 0.0471 MDMin: 195 12:24:20 -991.764915 0.0496 MDMin: 196 12:24:21 -991.764990 0.0533 MDMin: 197 12:24:21 -991.765077 0.0577 MDMin: 198 12:24:22 -991.765150 0.0623 MDMin: 199 12:24:23 -991.765209 0.0670 MDMin: 200 12:24:24 -991.765282 0.0730 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.894360 Iterations: 14 Function evaluations: 28 Formation Energy: 3.086631533872378 Migration Energy: 0.6049626402422064 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:24:31 -2360.650355 2.2224 MDMin: 1 12:24:32 -2361.073734 1.7777 MDMin: 2 12:24:34 -2361.890332 0.8863 MDMin: 3 12:24:35 -2362.235990 0.3612 MDMin: 4 12:24:36 -2362.332790 0.5088 MDMin: 5 12:24:38 -2362.364094 0.3141 MDMin: 6 12:24:39 -2362.378829 0.1762 MDMin: 7 12:24:41 -2362.395652 0.1893 MDMin: 8 12:24:43 -2362.413260 0.2675 MDMin: 9 12:24:44 -2362.421431 0.3539 MDMin: 10 12:24:46 -2362.423526 0.1395 MDMin: 11 12:24:47 -2362.429646 0.1389 MDMin: 12 12:24:49 -2362.433935 0.1419 MDMin: 13 12:24:49 -2362.436401 0.1501 MDMin: 14 12:24:51 -2362.439296 0.1625 MDMin: 15 12:24:52 -2362.442498 0.1489 MDMin: 16 12:24:54 -2362.444776 0.1273 MDMin: 17 12:24:55 -2362.446052 0.1162 MDMin: 18 12:24:56 -2362.447718 0.1005 MDMin: 19 12:24:57 -2362.449700 0.0799 MDMin: 20 12:24:58 -2362.451105 0.0992 MDMin: 21 12:25:01 -2362.451803 0.0605 MDMin: 22 12:25:03 -2362.452865 0.0590 MDMin: 23 12:25:04 -2362.454232 0.0553 MDMin: 24 12:25:05 -2362.455244 0.0965 MDMin: 25 12:25:06 -2362.455610 0.0499 MDMin: 26 12:25:07 -2362.456300 0.0469 MDMin: 27 12:25:08 -2362.457269 0.0424 MDMin: 28 12:25:09 -2362.458209 0.0771 MDMin: 29 12:25:10 -2362.458482 0.0373 MDMin: 30 12:25:10 -2362.458646 0.0368 MDMin: 31 12:25:12 -2362.459029 0.0354 MDMin: 32 12:25:12 -2362.459577 0.0333 MDMin: 33 12:25:14 -2362.460194 0.0395 MDMin: 34 12:25:15 -2362.460483 0.0691 MDMin: 35 12:25:17 -2362.460544 0.0302 MDMin: 36 12:25:18 -2362.460767 0.0364 MDMin: 37 12:25:19 -2362.460868 0.0295 MDMin: 38 12:25:21 -2362.461033 0.0292 MDMin: 39 12:25:22 -2362.461267 0.0287 MDMin: 40 12:25:23 -2362.461485 0.0342 MDMin: 41 12:25:25 -2362.461572 0.0282 MDMin: 42 12:25:25 -2362.461670 0.0280 MDMin: 43 12:25:26 -2362.461823 0.0278 MDMin: 44 12:25:28 -2362.462003 0.0275 MDMin: 45 12:25:29 -2362.462117 0.0274 MDMin: 46 12:25:31 -2362.462176 0.0274 MDMin: 47 12:25:33 -2362.462292 0.0285 MDMin: 48 12:25:34 -2362.462466 0.0317 MDMin: 49 12:25:37 -2362.462672 0.0370 MDMin: 50 12:25:38 -2362.462788 0.0410 MDMin: 51 12:25:39 -2362.462827 0.0426 MDMin: 52 12:25:41 -2362.462939 0.0411 MDMin: 53 12:25:41 -2362.463089 0.0374 MDMin: 54 12:25:43 -2362.463219 0.0364 MDMin: 55 12:25:44 -2362.463282 0.0361 MDMin: 56 12:25:45 -2362.463376 0.0358 MDMin: 57 12:25:46 -2362.463519 0.0357 MDMin: 58 12:25:48 -2362.463677 0.0360 MDMin: 59 12:25:50 -2362.463773 0.0363 MDMin: 60 12:25:52 -2362.463846 0.0366 MDMin: 61 12:25:53 -2362.463971 0.0372 MDMin: 62 12:25:54 -2362.464151 0.0388 MDMin: 63 12:25:56 -2362.464329 0.0433 MDMin: 64 12:25:57 -2362.464410 0.0458 MDMin: 65 12:25:58 -2362.464486 0.0484 MDMin: 66 12:26:00 -2362.464591 0.0523 MDMin: 67 12:26:01 -2362.464704 0.0573 MDMin: 68 12:26:02 -2362.464782 0.0613 MDMin: 69 12:26:03 -2362.464824 0.0635 MDMin: 70 12:26:03 -2362.464880 0.0665 MDMin: 71 12:26:04 -2362.464952 0.0704 MDMin: 72 12:26:06 -2362.465017 0.0737 MDMin: 73 12:26:07 -2362.465053 0.0753 MDMin: 74 12:26:07 -2362.465083 0.0770 MDMin: 75 12:26:08 -2362.465127 0.0799 MDMin: 76 12:26:10 -2362.465179 0.0842 MDMin: 77 12:26:12 -2362.465218 0.0885 MDMin: 78 12:26:13 -2362.465240 0.0915 MDMin: 79 12:26:15 -2362.465270 0.0964 MDMin: 80 12:26:16 -2362.465309 0.1048 MDMin: 81 12:26:18 -2362.465348 0.1148 MDMin: 82 12:26:19 -2362.465371 0.1209 MDMin: 83 12:26:20 -2362.465390 0.1257 MDMin: 84 12:26:22 -2362.465418 0.1317 MDMin: 85 12:26:23 -2362.465451 0.1374 MDMin: 86 12:26:24 -2362.465479 0.1408 MDMin: 87 12:26:25 -2362.465496 0.1423 MDMin: 88 12:26:27 -2362.465517 0.1436 MDMin: 89 12:26:28 -2362.465545 0.1445 MDMin: 90 12:26:29 -2362.465573 0.1445 MDMin: 91 12:26:30 -2362.465591 0.1446 MDMin: 92 12:26:31 -2362.465608 0.1449 MDMin: 93 12:26:32 -2362.465630 0.1455 MDMin: 94 12:26:34 -2362.465658 0.1466 MDMin: 95 12:26:36 -2362.465681 0.1481 MDMin: 96 12:26:38 -2362.465696 0.1492 MDMin: 97 12:26:38 -2362.465715 0.1504 MDMin: 98 12:26:39 -2362.465739 0.1515 MDMin: 99 12:26:40 -2362.465765 0.1520 MDMin: 100 12:26:41 -2362.465782 0.1521 MDMin: 101 12:26:43 -2362.465797 0.1518 MDMin: 102 12:26:44 -2362.465818 0.1508 MDMin: 103 12:26:45 -2362.465844 0.1480 MDMin: 104 12:26:46 -2362.465865 0.1445 MDMin: 105 12:26:46 -2362.465879 0.1418 MDMin: 106 12:26:47 -2362.465898 0.1378 MDMin: 107 12:26:48 -2362.465922 0.1318 MDMin: 108 12:26:49 -2362.465945 0.1253 MDMin: 109 12:26:50 -2362.465961 0.1207 MDMin: 110 12:26:51 -2362.465977 0.1158 MDMin: 111 12:26:52 -2362.465999 0.1088 MDMin: 112 12:26:53 -2362.466024 0.1009 MDMin: 113 12:26:55 -2362.466042 0.0956 MDMin: 114 12:26:55 -2362.466057 0.0917 MDMin: 115 12:26:56 -2362.466077 0.0866 MDMin: 116 12:26:57 -2362.466102 0.0803 MDMin: 117 12:26:58 -2362.466125 0.0751 MDMin: 118 12:26:59 -2362.466139 0.0719 MDMin: 119 12:27:00 -2362.466157 0.0681 MDMin: 120 12:27:01 -2362.466181 0.0631 MDMin: 121 12:27:02 -2362.466206 0.0581 MDMin: 122 12:27:03 -2362.466223 0.0551 MDMin: 123 12:27:04 -2362.466238 0.0524 MDMin: 124 12:27:05 -2362.466260 0.0486 MDMin: 125 12:27:06 -2362.466287 0.0442 MDMin: 126 12:27:06 -2362.466308 0.0410 MDMin: 127 12:27:08 -2362.466321 0.0390 MDMin: 128 12:27:09 -2362.466341 0.0362 MDMin: 129 12:27:09 -2362.466368 0.0332 MDMin: 130 12:27:10 -2362.466394 0.0373 MDMin: 131 12:27:11 -2362.466409 0.0315 MDMin: 132 12:27:12 -2362.466425 0.0308 MDMin: 133 12:27:12 -2362.466450 0.0299 MDMin: 134 12:27:13 -2362.466477 0.0303 MDMin: 135 12:27:14 -2362.466496 0.0285 MDMin: 136 12:27:15 -2362.466510 0.0276 MDMin: 137 12:27:15 -2362.466532 0.0269 MDMin: 138 12:27:16 -2362.466561 0.0259 MDMin: 139 12:27:17 -2362.466587 0.0353 MDMin: 140 12:27:18 -2362.466601 0.0247 MDMin: 141 12:27:19 -2362.466619 0.0241 MDMin: 142 12:27:20 -2362.466646 0.0234 MDMin: 143 12:27:21 -2362.466675 0.0301 MDMin: 144 12:27:22 -2362.466420 0.1031 MDMin: 145 12:27:22 -2362.466194 0.0888 MDMin: 146 12:27:23 -2362.465726 0.0653 MDMin: 147 12:27:24 -2362.465028 0.0583 MDMin: 148 12:27:26 -2362.464418 0.0706 MDMin: 149 12:27:27 -2362.464287 0.0534 MDMin: 150 12:27:28 -2362.463913 0.0526 MDMin: 151 12:27:28 -2362.463501 0.0518 MDMin: 152 12:27:29 -2362.463268 0.0512 MDMin: 153 12:27:30 -2362.463141 0.0508 MDMin: 154 12:27:31 -2362.462903 0.0501 MDMin: 155 12:27:33 -2362.462570 0.0491 MDMin: 156 12:27:33 -2362.462228 0.0478 MDMin: 157 12:27:34 -2362.462086 0.0472 MDMin: 158 12:27:34 -2362.462038 0.0469 MDMin: 159 12:27:35 -2362.461902 0.0463 MDMin: 160 12:27:36 -2362.461748 0.0454 MDMin: 161 12:27:38 -2362.461638 0.0447 MDMin: 162 12:27:39 -2362.461582 0.0443 MDMin: 163 12:27:40 -2362.461511 0.0437 MDMin: 164 12:27:41 -2362.461426 0.0429 MDMin: 165 12:27:41 -2362.461356 0.0422 MDMin: 166 12:27:42 -2362.461322 0.0417 MDMin: 167 12:27:43 -2362.461297 0.0413 MDMin: 168 12:27:43 -2362.461268 0.0407 MDMin: 169 12:27:44 -2362.461245 0.0418 MDMin: 170 12:27:45 -2362.461237 0.0429 MDMin: 171 12:27:46 -2362.461237 0.0436 MDMin: 172 12:27:47 -2362.461243 0.0445 MDMin: 173 12:27:48 -2362.461258 0.0458 MDMin: 174 12:27:48 -2362.461286 0.0496 MDMin: 175 12:27:49 -2362.461312 0.0533 MDMin: 176 12:27:49 -2362.461337 0.0564 MDMin: 177 12:27:50 -2362.461375 0.0609 MDMin: 178 12:27:50 -2362.461431 0.0670 MDMin: 179 12:27:51 -2362.461492 0.0731 MDMin: 180 12:27:52 -2362.461538 0.0775 MDMin: 181 12:27:53 -2362.461588 0.0821 MDMin: 182 12:27:53 -2362.461658 0.0881 MDMin: 183 12:27:54 -2362.461744 0.0947 MDMin: 184 12:27:55 -2362.461821 0.0999 MDMin: 185 12:27:56 -2362.461884 0.1038 MDMin: 186 12:27:57 -2362.461962 0.1092 MDMin: 187 12:27:58 -2362.462065 0.1174 MDMin: 188 12:27:59 -2362.462173 0.1274 MDMin: 189 12:27:59 -2362.462261 0.1371 MDMin: 190 12:28:00 -2362.462348 0.1485 MDMin: 191 12:28:01 -2362.462461 0.1658 MDMin: 192 12:28:01 -2362.462594 0.1859 MDMin: 193 12:28:02 -2362.462722 0.2027 MDMin: 194 12:28:03 -2362.462831 0.2144 MDMin: 195 12:28:03 -2362.462951 0.2241 MDMin: 196 12:28:04 -2362.463099 0.2310 MDMin: 197 12:28:04 -2362.463259 0.2344 MDMin: 198 12:28:05 -2362.463401 0.2350 MDMin: 199 12:28:05 -2362.463538 0.2343 MDMin: 200 12:28:06 -2362.463705 0.2310 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.597739 Iterations: 14 Function evaluations: 28 Formation Energy: 3.0866131339562344 Migration Energy: 0.5687766700234533 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:28:09 -4620.398991 2.2224 MDMin: 1 12:28:10 -4620.822376 1.7777 MDMin: 2 12:28:11 -4621.639009 0.8822 MDMin: 3 12:28:12 -4621.984700 0.3614 MDMin: 4 12:28:13 -4622.081220 0.5080 MDMin: 5 12:28:13 -4622.112792 0.3160 MDMin: 6 12:28:14 -4622.127697 0.1640 MDMin: 7 12:28:15 -4622.144633 0.1919 MDMin: 8 12:28:16 -4622.162493 0.2734 MDMin: 9 12:28:16 -4622.170948 0.3553 MDMin: 10 12:28:17 -4622.173282 0.1328 MDMin: 11 12:28:18 -4622.179892 0.1406 MDMin: 12 12:28:19 -4622.185334 0.1641 MDMin: 13 12:28:19 -4622.188169 0.1636 MDMin: 14 12:28:20 -4622.190934 0.1714 MDMin: 15 12:28:21 -4622.194329 0.1383 MDMin: 16 12:28:21 -4622.197348 0.1161 MDMin: 17 12:28:22 -4622.199039 0.1031 MDMin: 18 12:28:23 -4622.200629 0.0906 MDMin: 19 12:28:24 -4622.202690 0.0733 MDMin: 20 12:28:24 -4622.204679 0.0962 MDMin: 21 12:28:25 -4622.205849 0.0652 MDMin: 22 12:28:26 -4622.206815 0.0607 MDMin: 23 12:28:27 -4622.208145 0.0562 MDMin: 24 12:28:27 -4622.209594 0.0793 MDMin: 25 12:28:28 -4622.210501 0.0714 MDMin: 26 12:28:29 -4622.211056 0.0439 MDMin: 27 12:28:29 -4622.211938 0.0413 MDMin: 28 12:28:30 -4622.213072 0.0519 MDMin: 29 12:28:31 -4622.213923 0.0836 MDMin: 30 12:28:31 -4622.214240 0.0348 MDMin: 31 12:28:32 -4622.214833 0.0334 MDMin: 32 12:28:32 -4622.215684 0.0314 MDMin: 33 12:28:33 -4622.216557 0.0678 MDMin: 34 12:28:34 -4622.216862 0.0438 MDMin: 35 12:28:34 -4622.217002 0.0289 MDMin: 36 12:28:35 -4622.217380 0.0284 MDMin: 37 12:28:36 -4622.217895 0.0276 MDMin: 38 12:28:37 -4622.218340 0.0563 MDMin: 39 12:28:38 -4622.218490 0.0270 MDMin: 40 12:28:38 -4622.218722 0.0268 MDMin: 41 12:28:39 -4622.219066 0.0265 MDMin: 42 12:28:40 -4622.219424 0.0401 MDMin: 43 12:28:41 -4622.219585 0.0262 MDMin: 44 12:28:41 -4622.219690 0.0262 MDMin: 45 12:28:42 -4622.219901 0.0265 MDMin: 46 12:28:43 -4622.220212 0.0290 MDMin: 47 12:28:43 -4622.220573 0.0331 MDMin: 48 12:28:44 -4622.220750 0.0415 MDMin: 49 12:28:45 -4622.220797 0.0368 MDMin: 50 12:28:46 -4622.220960 0.0403 MDMin: 51 12:28:46 -4622.221115 0.0444 MDMin: 52 12:28:47 -4622.221250 0.0410 MDMin: 53 12:28:48 -4622.221384 0.0390 MDMin: 54 12:28:48 -4622.221532 0.0375 MDMin: 55 12:28:49 -4622.221684 0.0367 MDMin: 56 12:28:50 -4622.221821 0.0363 MDMin: 57 12:28:51 -4622.221952 0.0362 MDMin: 58 12:28:51 -4622.222097 0.0362 MDMin: 59 12:28:52 -4622.222255 0.0365 MDMin: 60 12:28:53 -4622.222406 0.0369 MDMin: 61 12:28:53 -4622.222546 0.0374 MDMin: 62 12:28:54 -4622.222696 0.0381 MDMin: 63 12:28:54 -4622.222860 0.0389 MDMin: 64 12:28:55 -4622.223003 0.0397 MDMin: 65 12:28:55 -4622.223114 0.0422 MDMin: 66 12:28:56 -4622.223213 0.0456 MDMin: 67 12:28:57 -4622.223311 0.0495 MDMin: 68 12:28:57 -4622.223403 0.0538 MDMin: 69 12:28:58 -4622.223480 0.0578 MDMin: 70 12:28:58 -4622.223544 0.0616 MDMin: 71 12:28:59 -4622.223607 0.0655 MDMin: 72 12:28:59 -4622.223670 0.0697 MDMin: 73 12:29:00 -4622.223725 0.0734 MDMin: 74 12:29:00 -4622.223772 0.0764 MDMin: 75 12:29:01 -4622.223815 0.0789 MDMin: 76 12:29:01 -4622.223859 0.0813 MDMin: 77 12:29:02 -4622.223901 0.0841 MDMin: 78 12:29:02 -4622.223937 0.0870 MDMin: 79 12:29:03 -4622.223969 0.0903 MDMin: 80 12:29:03 -4622.224001 0.0944 MDMin: 81 12:29:04 -4622.224035 0.0997 MDMin: 82 12:29:04 -4622.224064 0.1058 MDMin: 83 12:29:05 -4622.224090 0.1128 MDMin: 84 12:29:06 -4622.224116 0.1205 MDMin: 85 12:29:06 -4622.224143 0.1281 MDMin: 86 12:29:07 -4622.224169 0.1347 MDMin: 87 12:29:07 -4622.224191 0.1396 MDMin: 88 12:29:08 -4622.224212 0.1432 MDMin: 89 12:29:08 -4622.224234 0.1459 MDMin: 90 12:29:09 -4622.224257 0.1480 MDMin: 91 12:29:09 -4622.224277 0.1490 MDMin: 92 12:29:10 -4622.224296 0.1493 MDMin: 93 12:29:10 -4622.224315 0.1490 MDMin: 94 12:29:11 -4622.224335 0.1487 MDMin: 95 12:29:12 -4622.224354 0.1486 MDMin: 96 12:29:12 -4622.224372 0.1489 MDMin: 97 12:29:13 -4622.224389 0.1494 MDMin: 98 12:29:13 -4622.224407 0.1504 MDMin: 99 12:29:14 -4622.224426 0.1515 MDMin: 100 12:29:14 -4622.224443 0.1522 MDMin: 101 12:29:15 -4622.224459 0.1525 MDMin: 102 12:29:15 -4622.224476 0.1524 MDMin: 103 12:29:16 -4622.224494 0.1517 MDMin: 104 12:29:16 -4622.224511 0.1505 MDMin: 105 12:29:17 -4622.224527 0.1489 MDMin: 106 12:29:17 -4622.224543 0.1467 MDMin: 107 12:29:18 -4622.224560 0.1428 MDMin: 108 12:29:18 -4622.224577 0.1383 MDMin: 109 12:29:19 -4622.224593 0.1336 MDMin: 110 12:29:20 -4622.224608 0.1288 MDMin: 111 12:29:20 -4622.224625 0.1232 MDMin: 112 12:29:21 -4622.224642 0.1171 MDMin: 113 12:29:21 -4622.224658 0.1111 MDMin: 114 12:29:22 -4622.224673 0.1055 MDMin: 115 12:29:22 -4622.224689 0.0995 MDMin: 116 12:29:23 -4622.224706 0.0936 MDMin: 117 12:29:23 -4622.224723 0.0883 MDMin: 118 12:29:24 -4622.224738 0.0839 MDMin: 119 12:29:24 -4622.224753 0.0796 MDMin: 120 12:29:25 -4622.224771 0.0752 MDMin: 121 12:29:25 -4622.224788 0.0709 MDMin: 122 12:29:26 -4622.224803 0.0673 MDMin: 123 12:29:26 -4622.224818 0.0640 MDMin: 124 12:29:27 -4622.224835 0.0604 MDMin: 125 12:29:27 -4622.224853 0.0569 MDMin: 126 12:29:28 -4622.224869 0.0539 MDMin: 127 12:29:28 -4622.224884 0.0513 MDMin: 128 12:29:29 -4622.224900 0.0485 MDMin: 129 12:29:29 -4622.224918 0.0456 MDMin: 130 12:29:30 -4622.224935 0.0430 MDMin: 131 12:29:30 -4622.224950 0.0409 MDMin: 132 12:29:31 -4622.224966 0.0387 MDMin: 133 12:29:31 -4622.224985 0.0363 MDMin: 134 12:29:32 -4622.225003 0.0342 MDMin: 135 12:29:32 -4622.225018 0.0325 MDMin: 136 12:29:33 -4622.225033 0.0318 MDMin: 137 12:29:33 -4622.225052 0.0311 MDMin: 138 12:29:34 -4622.225070 0.0303 MDMin: 139 12:29:34 -4622.225087 0.0297 MDMin: 140 12:29:35 -4622.225102 0.0291 MDMin: 141 12:29:36 -4622.225119 0.0285 MDMin: 142 12:29:36 -4622.225139 0.0278 MDMin: 143 12:29:37 -4622.225156 0.0272 MDMin: 144 12:29:37 -4622.225171 0.0267 MDMin: 145 12:29:38 -4622.225110 0.1040 MDMin: 146 12:29:38 -4622.224760 0.0887 MDMin: 147 12:29:39 -4622.224076 0.0650 MDMin: 148 12:29:40 -4622.223117 0.0586 MDMin: 149 12:29:40 -4622.222336 0.0824 MDMin: 150 12:29:41 -4622.222187 0.0526 MDMin: 151 12:29:41 -4622.221747 0.0522 MDMin: 152 12:29:42 -4622.221332 0.0516 MDMin: 153 12:29:43 -4622.221111 0.0513 MDMin: 154 12:29:43 -4622.220932 0.0509 MDMin: 155 12:29:44 -4622.220674 0.0504 MDMin: 156 12:29:45 -4622.220378 0.0497 MDMin: 157 12:29:46 -4622.220166 0.0490 MDMin: 158 12:29:46 -4622.220065 0.0487 MDMin: 159 12:29:47 -4622.219926 0.0481 MDMin: 160 12:29:47 -4622.219751 0.0474 MDMin: 161 12:29:48 -4622.219600 0.0466 MDMin: 162 12:29:48 -4622.219528 0.0461 MDMin: 163 12:29:49 -4622.219473 0.0457 MDMin: 164 12:29:49 -4622.219397 0.0451 MDMin: 165 12:29:50 -4622.219318 0.0443 MDMin: 166 12:29:50 -4622.219268 0.0444 MDMin: 167 12:29:51 -4622.219249 0.0452 MDMin: 168 12:29:51 -4622.219230 0.0463 MDMin: 169 12:29:52 -4622.219213 0.0480 MDMin: 170 12:29:52 -4622.219210 0.0501 MDMin: 171 12:29:53 -4622.219217 0.0516 MDMin: 172 12:29:53 -4622.219226 0.0528 MDMin: 173 12:29:54 -4622.219246 0.0546 MDMin: 174 12:29:54 -4622.219281 0.0571 MDMin: 175 12:29:55 -4622.219326 0.0596 MDMin: 176 12:29:55 -4622.219358 0.0631 MDMin: 177 12:29:56 -4622.219394 0.0680 MDMin: 178 12:29:57 -4622.219450 0.0752 MDMin: 179 12:29:57 -4622.219524 0.0843 MDMin: 180 12:29:58 -4622.219592 0.0924 MDMin: 181 12:29:58 -4622.219644 0.0982 MDMin: 182 12:29:59 -4622.219709 0.1052 MDMin: 183 12:30:00 -4622.219798 0.1137 MDMin: 184 12:30:00 -4622.219897 0.1214 MDMin: 185 12:30:01 -4622.219975 0.1273 MDMin: 186 12:30:01 -4622.220047 0.1333 MDMin: 187 12:30:02 -4622.220144 0.1426 MDMin: 188 12:30:02 -4622.220264 0.1567 MDMin: 189 12:30:03 -4622.220379 0.1737 MDMin: 190 12:30:03 -4622.220471 0.1896 MDMin: 191 12:30:04 -4622.220574 0.2058 MDMin: 192 12:30:05 -4622.220706 0.2225 MDMin: 193 12:30:05 -4622.220852 0.2349 MDMin: 194 12:30:06 -4622.220978 0.2402 MDMin: 195 12:30:06 -4622.221091 0.2417 MDMin: 196 12:30:07 -4622.221230 0.2406 MDMin: 197 12:30:08 -4622.221400 0.2369 MDMin: 198 12:30:08 -4622.221566 0.2319 MDMin: 199 12:30:09 -4622.221703 0.2264 MDMin: 200 12:30:09 -4622.221858 0.2190 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4622.265132 Iterations: 19 Function evaluations: 38 Formation Energy: 3.0866108987584084 Migration Energy: 0.649971527780508 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.6049626402422064, 3.086631533872378] [4, 0.5687766700234533, 3.0866131339562344] [5, 0.649971527780508, 3.0866108987584084] [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: [0.6049626402422064, 0.5687766700234533] Fitting Results: (array([0.54237069, 1.68998261]), 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: [0.5687766700234533, 0.649971527780508] Fitting Results: (array([ 0.73515958, -10.64850594]), 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: [0.6049626402422064, 0.5687766700234533, 0.649971527780508] Fitting Results: (array([ 0.62502308, -0.84663143]), array([0.00298439]), 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: [3.086631533872378, 3.0866131339562344] Fitting Results: (array([3.08659971e+00, 8.59325813e-04]), 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: [3.0866131339562344, 3.0866108987584084] Fitting Results: (array([3.08660855e+00, 2.93140698e-04]), 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: [3.086631533872378, 3.0866131339562344, 3.0866108987584084] Fitting Results: (array([3.08660350e+00, 7.42926377e-04]), array([6.28417908e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.735159575263319, 0.1101365001672504] Vacancy Formation Energy: [3.086608553632819, 5.053912944141814e-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" 0.735159575263319 "source-unit" "eV" "source-std-uncert-value" 0.1101365001672504 } "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" 5.431141197681427 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141197681427 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141197681427 "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" 3.086608553632819 "source-unit" "eV" "source-std-uncert-value" 5.053912944141814e-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" 5.431141197681427 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141197681427 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141197681427 "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" -37.04505877510469 "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" 5.431141197681427 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431141197681427 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431141197681427 "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" ] } } ]