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: Fe EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000 bcc [2.84364253282547] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:53:20 -1000.405250 1.1270 MDMin: 1 16:53:21 -1000.459085 0.7881 MDMin: 2 16:53:21 -1000.514275 0.1881 MDMin: 3 16:53:21 -1000.527965 0.0921 MDMin: 4 16:53:21 -1000.529288 0.0747 MDMin: 5 16:53:22 -1000.531819 0.0624 MDMin: 6 16:53:22 -1000.533851 0.0624 MDMin: 7 16:53:22 -1000.535132 0.0431 MDMin: 8 16:53:22 -1000.535687 0.0370 MDMin: 9 16:53:22 -1000.535957 0.0289 MDMin: 10 16:53:22 -1000.536087 0.0271 MDMin: 11 16:53:22 -1000.536190 0.0257 MDMin: 12 16:53:22 -1000.536262 0.0279 MDMin: 13 16:53:22 -1000.536315 0.0260 MDMin: 14 16:53:22 -1000.536357 0.0283 MDMin: 15 16:53:23 -1000.536386 0.0263 MDMin: 16 16:53:23 -1000.536416 0.0260 MDMin: 17 16:53:24 -1000.536455 0.0283 MDMin: 18 16:53:25 -1000.536475 0.0279 MDMin: 19 16:53:26 -1000.536504 0.0284 MDMin: 20 16:53:27 -1000.536513 0.0281 MDMin: 21 16:53:28 -1000.536535 0.0287 MDMin: 22 16:53:29 -1000.536541 0.0284 MDMin: 23 16:53:30 -1000.536550 0.0286 MDMin: 24 16:53:31 -1000.536557 0.0291 MDMin: 25 16:53:32 -1000.536565 0.0296 MDMin: 26 16:53:33 -1000.536578 0.0281 MDMin: 27 16:53:34 -1000.536582 0.0280 MDMin: 28 16:53:35 -1000.536593 0.0313 MDMin: 29 16:53:36 -1000.536597 0.0316 MDMin: 30 16:53:37 -1000.536607 0.0282 MDMin: 31 16:53:37 -1000.536610 0.0328 MDMin: 32 16:53:39 -1000.536613 0.0280 MDMin: 33 16:53:39 -1000.536617 0.0336 MDMin: 34 16:53:39 -1000.536621 0.0281 MDMin: 35 16:53:40 -1000.536623 0.0340 MDMin: 36 16:53:41 -1000.536626 0.0347 MDMin: 37 16:53:42 -1000.536632 0.0280 MDMin: 38 16:53:43 -1000.536635 0.0280 MDMin: 39 16:53:44 -1000.536639 0.0358 MDMin: 40 16:53:45 -1000.536641 0.0365 MDMin: 41 16:53:46 -1000.536647 0.0389 MDMin: 42 16:53:47 -1000.536653 0.0274 MDMin: 43 16:53:48 -1000.536655 0.0273 MDMin: 44 16:53:50 -1000.536659 0.0428 MDMin: 45 16:53:51 -1000.536660 0.0440 MDMin: 46 16:53:52 -1000.536664 0.0275 MDMin: 47 16:53:53 -1000.536665 0.0470 MDMin: 48 16:53:54 -1000.536666 0.0275 MDMin: 49 16:53:55 -1000.536667 0.0478 MDMin: 50 16:53:56 -1000.536668 0.0496 MDMin: 51 16:53:57 -1000.536670 0.0274 MDMin: 52 16:53:58 -1000.536671 0.0274 MDMin: 53 16:53:59 -1000.536672 0.0500 MDMin: 54 16:54:00 -1000.536673 0.0514 MDMin: 55 16:54:01 -1000.536676 0.0559 MDMin: 56 16:54:02 -1000.536678 0.0273 MDMin: 57 16:54:03 -1000.536679 0.0273 MDMin: 58 16:54:03 -1000.536680 0.0593 MDMin: 59 16:54:05 -1000.536680 0.0609 MDMin: 60 16:54:06 -1000.536682 0.0660 MDMin: 61 16:54:07 -1000.536683 0.0311 MDMin: 62 16:54:08 -1000.536684 0.0281 MDMin: 63 16:54:09 -1000.536684 0.0685 MDMin: 64 16:54:10 -1000.536685 0.0700 MDMin: 65 16:54:11 -1000.536686 0.0746 MDMin: 66 16:54:12 -1000.536686 0.0517 MDMin: 67 16:54:13 -1000.536687 0.0472 MDMin: 68 16:54:14 -1000.536687 0.0756 MDMin: 69 16:54:15 -1000.536687 0.0769 MDMin: 70 16:54:16 -1000.536688 0.0802 MDMin: 71 16:54:17 -1000.536687 0.0716 MDMin: 72 16:54:18 -1000.536688 0.0663 MDMin: 73 16:54:20 -1000.536688 0.0841 MDMin: 74 16:54:21 -1000.536688 0.0884 MDMin: 75 16:54:22 -1000.536688 0.1013 MDMin: 76 16:54:22 -1000.536688 0.0860 MDMin: 77 16:54:23 -1000.536688 0.0807 MDMin: 78 16:54:24 -1000.536687 0.1075 MDMin: 79 16:54:25 -1000.536687 0.1116 MDMin: 80 16:54:26 -1000.536688 0.1231 MDMin: 81 16:54:27 -1000.536687 0.0911 MDMin: 82 16:54:28 -1000.536687 0.0863 MDMin: 83 16:54:29 -1000.536686 0.1274 MDMin: 84 16:54:30 -1000.536686 0.1311 MDMin: 85 16:54:31 -1000.536686 0.1389 MDMin: 86 16:54:32 -1000.536685 0.0853 MDMin: 87 16:54:33 -1000.536685 0.0808 MDMin: 88 16:54:34 -1000.536684 0.1366 MDMin: 89 16:54:35 -1000.536684 0.1374 MDMin: 90 16:54:36 -1000.536684 0.0692 MDMin: 91 16:54:37 -1000.536684 0.1410 MDMin: 92 16:54:38 -1000.536683 0.0650 MDMin: 93 16:54:39 -1000.536683 0.1416 MDMin: 94 16:54:39 -1000.536683 0.1471 MDMin: 95 16:54:41 -1000.536681 0.0579 MDMin: 96 16:54:41 -1000.536681 0.0549 MDMin: 97 16:54:42 -1000.536680 0.1447 MDMin: 98 16:54:44 -1000.536680 0.1483 MDMin: 99 16:54:45 -1000.536679 0.0449 MDMin: 100 16:54:45 -1000.536679 0.0430 MDMin: 101 16:54:46 -1000.536678 0.1455 MDMin: 102 16:54:48 -1000.536678 0.1484 MDMin: 103 16:54:48 -1000.536676 0.0360 MDMin: 104 16:54:48 -1000.536676 0.0345 MDMin: 105 16:54:50 -1000.536675 0.1464 MDMin: 106 16:54:51 -1000.536675 0.0333 MDMin: 107 16:54:52 -1000.536674 0.0343 MDMin: 108 16:54:53 -1000.536673 0.1345 MDMin: 109 16:54:54 -1000.536673 0.1364 MDMin: 110 16:54:55 -1000.536671 0.0368 MDMin: 111 16:54:56 -1000.536671 0.0374 MDMin: 112 16:54:57 -1000.536670 0.0395 MDMin: 113 16:54:58 -1000.536668 0.1178 MDMin: 114 16:54:59 -1000.536667 0.1194 MDMin: 115 16:55:00 -1000.536666 0.0434 MDMin: 116 16:55:02 -1000.536665 0.0442 MDMin: 117 16:55:03 -1000.536664 0.0468 MDMin: 118 16:55:04 -1000.536662 0.0524 MDMin: 119 16:55:05 -1000.536659 0.0847 MDMin: 120 16:55:05 -1000.536658 0.0640 MDMin: 121 16:55:06 -1000.536658 0.0707 MDMin: 122 16:55:07 -1000.536656 0.0876 MDMin: 123 16:55:08 -1000.536653 0.0855 MDMin: 124 16:55:09 -1000.536653 0.1109 MDMin: 125 16:55:10 -1000.536652 0.1198 MDMin: 126 16:55:11 -1000.536650 0.1384 MDMin: 127 16:55:12 -1000.536647 0.1622 MDMin: 128 16:55:13 -1000.536642 0.1813 MDMin: 129 16:55:14 -1000.536637 0.2021 MDMin: 130 16:55:15 -1000.536631 0.2204 MDMin: 131 16:55:16 -1000.536622 0.2221 MDMin: 132 16:55:17 -1000.536611 0.0531 MDMin: 133 16:55:18 -1000.536607 0.0478 MDMin: 134 16:55:19 -1000.536601 0.1761 MDMin: 135 16:55:20 -1000.536598 0.0401 MDMin: 136 16:55:20 -1000.536596 0.0382 MDMin: 137 16:55:20 -1000.536592 0.0342 MDMin: 138 16:55:21 -1000.536586 0.1558 MDMin: 139 16:55:21 -1000.536584 0.0393 MDMin: 140 16:55:21 -1000.536583 0.0415 MDMin: 141 16:55:22 -1000.536578 0.1465 MDMin: 142 16:55:23 -1000.536577 0.0492 MDMin: 143 16:55:23 -1000.536575 0.0515 MDMin: 144 16:55:23 -1000.536571 0.0576 MDMin: 145 16:55:24 -1000.536564 0.0692 MDMin: 146 16:55:24 -1000.536555 0.1260 MDMin: 147 16:55:25 -1000.536554 0.0874 MDMin: 148 16:55:26 -1000.536552 0.0906 MDMin: 149 16:55:27 -1000.536548 0.0976 MDMin: 150 16:55:28 -1000.536540 0.1073 MDMin: 151 16:55:29 -1000.536531 0.1161 MDMin: 152 16:55:31 -1000.536519 0.1182 MDMin: 153 16:55:31 -1000.536504 0.1092 MDMin: 154 16:55:32 -1000.536485 0.0613 MDMin: 155 16:55:33 -1000.536484 0.0612 MDMin: 156 16:55:35 -1000.536480 0.0609 MDMin: 157 16:55:35 -1000.536471 0.1109 MDMin: 158 16:55:36 -1000.536469 0.1115 MDMin: 159 16:55:36 -1000.536465 0.1135 MDMin: 160 16:55:37 -1000.536456 0.0612 MDMin: 161 16:55:38 -1000.536455 0.0610 MDMin: 162 16:55:39 -1000.536450 0.0606 MDMin: 163 16:55:39 -1000.536440 0.1175 MDMin: 164 16:55:40 -1000.536439 0.1178 MDMin: 165 16:55:40 -1000.536433 0.0627 MDMin: 166 16:55:42 -1000.536431 0.0627 MDMin: 167 16:55:43 -1000.536426 0.0626 MDMin: 168 16:55:43 -1000.536416 0.1126 MDMin: 169 16:55:44 -1000.536414 0.1128 MDMin: 170 16:55:45 -1000.536408 0.0646 MDMin: 171 16:55:46 -1000.536406 0.0643 MDMin: 172 16:55:47 -1000.536401 0.0636 MDMin: 173 16:55:47 -1000.536391 0.0628 MDMin: 174 16:55:48 -1000.536376 0.0957 MDMin: 175 16:55:49 -1000.536374 0.0957 MDMin: 176 16:55:49 -1000.536368 0.0636 MDMin: 177 16:55:50 -1000.536366 0.0630 MDMin: 178 16:55:51 -1000.536360 0.0625 MDMin: 179 16:55:51 -1000.536349 0.0896 MDMin: 180 16:55:52 -1000.536347 0.0693 MDMin: 181 16:55:53 -1000.536344 0.0881 MDMin: 182 16:55:54 -1000.536341 0.0729 MDMin: 183 16:55:55 -1000.536338 0.0739 MDMin: 184 16:55:55 -1000.536332 0.0852 MDMin: 185 16:55:57 -1000.536329 0.0785 MDMin: 186 16:55:58 -1000.536326 0.0841 MDMin: 187 16:55:59 -1000.536323 0.0815 MDMin: 188 16:56:00 -1000.536321 0.0827 MDMin: 189 16:56:01 -1000.536313 0.0818 MDMin: 190 16:56:01 -1000.536311 0.0873 MDMin: 191 16:56:03 -1000.536308 0.0808 MDMin: 192 16:56:04 -1000.536305 0.0903 MDMin: 193 16:56:04 -1000.536302 0.0804 MDMin: 194 16:56:05 -1000.536299 0.0924 MDMin: 195 16:56:06 -1000.536296 0.0934 MDMin: 196 16:56:07 -1000.536288 0.0795 MDMin: 197 16:56:08 -1000.536286 0.0794 MDMin: 198 16:56:09 -1000.536279 0.0990 MDMin: 199 16:56:10 -1000.536277 0.0996 MDMin: 200 16:56:10 -1000.536270 0.0805 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1000.682601 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8461616618204744 Migration Energy: -0.13978478320029808 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:15 -1732.344299 1.1281 MDMin: 1 16:56:17 -1732.398391 0.7887 MDMin: 2 16:56:18 -1732.453772 0.1892 MDMin: 3 16:56:18 -1732.467857 0.0883 MDMin: 4 16:56:19 -1732.469084 0.0717 MDMin: 5 16:56:21 -1732.471499 0.0638 MDMin: 6 16:56:22 -1732.473539 0.0627 MDMin: 7 16:56:23 -1732.474629 0.0444 MDMin: 8 16:56:24 -1732.475215 0.0364 MDMin: 9 16:56:25 -1732.475473 0.0267 MDMin: 10 16:56:25 -1732.475665 0.0249 MDMin: 11 16:56:26 -1732.475772 0.0220 MDMin: 12 16:56:26 -1732.475887 0.0276 MDMin: 13 16:56:27 -1732.475926 0.0265 MDMin: 14 16:56:27 -1732.475973 0.0271 MDMin: 15 16:56:28 -1732.475987 0.0265 MDMin: 16 16:56:29 -1732.476018 0.0258 MDMin: 17 16:56:29 -1732.476055 0.0273 MDMin: 18 16:56:29 -1732.476061 0.0269 MDMin: 19 16:56:30 -1732.476078 0.0289 MDMin: 20 16:56:32 -1732.476083 0.0290 MDMin: 21 16:56:32 -1732.476096 0.0266 MDMin: 22 16:56:34 -1732.476101 0.0264 MDMin: 23 16:56:34 -1732.476111 0.0296 MDMin: 24 16:56:35 -1732.476115 0.0297 MDMin: 25 16:56:36 -1732.476127 0.0303 MDMin: 26 16:56:37 -1732.476140 0.0262 MDMin: 27 16:56:38 -1732.476144 0.0259 MDMin: 28 16:56:39 -1732.476152 0.0331 MDMin: 29 16:56:40 -1732.476155 0.0336 MDMin: 30 16:56:41 -1732.476161 0.0257 MDMin: 31 16:56:42 -1732.476164 0.0256 MDMin: 32 16:56:43 -1732.476168 0.0337 MDMin: 33 16:56:44 -1732.476170 0.0342 MDMin: 34 16:56:44 -1732.476177 0.0361 MDMin: 35 16:56:45 -1732.476184 0.0257 MDMin: 36 16:56:46 -1732.476186 0.0254 MDMin: 37 16:56:46 -1732.476190 0.0393 MDMin: 38 16:56:48 -1732.476191 0.0403 MDMin: 39 16:56:48 -1732.476195 0.0255 MDMin: 40 16:56:48 -1732.476196 0.0428 MDMin: 41 16:56:49 -1732.476198 0.0255 MDMin: 42 16:56:50 -1732.476198 0.0434 MDMin: 43 16:56:52 -1732.476200 0.0449 MDMin: 44 16:56:52 -1732.476203 0.0255 MDMin: 45 16:56:53 -1732.476204 0.0485 MDMin: 46 16:56:54 -1732.476205 0.0254 MDMin: 47 16:56:55 -1732.476206 0.0493 MDMin: 48 16:56:56 -1732.476207 0.0511 MDMin: 49 16:56:56 -1732.476208 0.0253 MDMin: 50 16:56:57 -1732.476210 0.0252 MDMin: 51 16:56:58 -1732.476211 0.0509 MDMin: 52 16:56:58 -1732.476211 0.0525 MDMin: 53 16:57:00 -1732.476214 0.0575 MDMin: 54 16:57:01 -1732.476216 0.0255 MDMin: 55 16:57:01 -1732.476217 0.0253 MDMin: 56 16:57:03 -1732.476217 0.0604 MDMin: 57 16:57:04 -1732.476218 0.0622 MDMin: 58 16:57:05 -1732.476220 0.0678 MDMin: 59 16:57:06 -1732.476221 0.0399 MDMin: 60 16:57:07 -1732.476221 0.0362 MDMin: 61 16:57:08 -1732.476222 0.0700 MDMin: 62 16:57:09 -1732.476222 0.0718 MDMin: 63 16:57:10 -1732.476223 0.0768 MDMin: 64 16:57:12 -1732.476224 0.0598 MDMin: 65 16:57:13 -1732.476224 0.0549 MDMin: 66 16:57:14 -1732.476224 0.0776 MDMin: 67 16:57:15 -1732.476224 0.0789 MDMin: 68 16:57:15 -1732.476225 0.0898 MDMin: 69 16:57:15 -1732.476225 0.0768 MDMin: 70 16:57:16 -1732.476226 0.0715 MDMin: 71 16:57:18 -1732.476225 0.0961 MDMin: 72 16:57:19 -1732.476225 0.1004 MDMin: 73 16:57:20 -1732.476226 0.1130 MDMin: 74 16:57:21 -1732.476226 0.0867 MDMin: 75 16:57:22 -1732.476226 0.1292 MDMin: 76 16:57:23 -1732.476226 0.0870 MDMin: 77 16:57:24 -1732.476225 0.1307 MDMin: 78 16:57:24 -1732.476226 0.1362 MDMin: 79 16:57:26 -1732.476225 0.0906 MDMin: 80 16:57:27 -1732.476225 0.0842 MDMin: 81 16:57:27 -1732.476224 0.1319 MDMin: 82 16:57:28 -1732.476224 0.1346 MDMin: 83 16:57:29 -1732.476224 0.1400 MDMin: 84 16:57:31 -1732.476223 0.0772 MDMin: 85 16:57:32 -1732.476224 0.0733 MDMin: 86 16:57:33 -1732.476223 0.1346 MDMin: 87 16:57:33 -1732.476223 0.1343 MDMin: 88 16:57:34 -1732.476222 0.0619 MDMin: 89 16:57:35 -1732.476222 0.1409 MDMin: 90 16:57:36 -1732.476222 0.0581 MDMin: 91 16:57:37 -1732.476221 0.1417 MDMin: 92 16:57:38 -1732.476221 0.0534 MDMin: 93 16:57:40 -1732.476221 0.1422 MDMin: 94 16:57:40 -1732.476220 0.0491 MDMin: 95 16:57:40 -1732.476220 0.1425 MDMin: 96 16:57:42 -1732.476220 0.0452 MDMin: 97 16:57:42 -1732.476219 0.1429 MDMin: 98 16:57:43 -1732.476219 0.0417 MDMin: 99 16:57:44 -1732.476218 0.1433 MDMin: 100 16:57:46 -1732.476218 0.0386 MDMin: 101 16:57:47 -1732.476217 0.1437 MDMin: 102 16:57:48 -1732.476217 0.0362 MDMin: 103 16:57:49 -1732.476217 0.1442 MDMin: 104 16:57:49 -1732.476216 0.0348 MDMin: 105 16:57:50 -1732.476216 0.0321 MDMin: 106 16:57:51 -1732.476214 0.1349 MDMin: 107 16:57:52 -1732.476214 0.1370 MDMin: 108 16:57:53 -1732.476213 0.0329 MDMin: 109 16:57:54 -1732.476213 0.0335 MDMin: 110 16:57:55 -1732.476212 0.0355 MDMin: 111 16:57:55 -1732.476210 0.1183 MDMin: 112 16:57:56 -1732.476210 0.1200 MDMin: 113 16:57:57 -1732.476208 0.0397 MDMin: 114 16:57:58 -1732.476208 0.0407 MDMin: 115 16:57:58 -1732.476207 0.0438 MDMin: 116 16:57:59 -1732.476205 0.1029 MDMin: 117 16:58:00 -1732.476205 0.0498 MDMin: 118 16:58:01 -1732.476204 0.0518 MDMin: 119 16:58:02 -1732.476203 0.0928 MDMin: 120 16:58:02 -1732.476202 0.0561 MDMin: 121 16:58:03 -1732.476202 0.0581 MDMin: 122 16:58:04 -1732.476200 0.0838 MDMin: 123 16:58:05 -1732.476200 0.0647 MDMin: 124 16:58:05 -1732.476199 0.0715 MDMin: 125 16:58:06 -1732.476198 0.0887 MDMin: 126 16:58:07 -1732.476195 0.1162 MDMin: 127 16:58:08 -1732.476192 0.1496 MDMin: 128 16:58:09 -1732.476188 0.1780 MDMin: 129 16:58:10 -1732.476183 0.1932 MDMin: 130 16:58:10 -1732.476178 0.2156 MDMin: 131 16:58:11 -1732.476170 0.2230 MDMin: 132 16:58:12 -1732.476160 0.0497 MDMin: 133 16:58:13 -1732.476156 0.0455 MDMin: 134 16:58:14 -1732.476151 0.1824 MDMin: 135 16:58:14 -1732.476148 0.0369 MDMin: 136 16:58:15 -1732.476147 0.0351 MDMin: 137 16:58:16 -1732.476143 0.1676 MDMin: 138 16:58:17 -1732.476142 0.0327 MDMin: 139 16:58:18 -1732.476140 0.0326 MDMin: 140 16:58:19 -1732.476137 0.1563 MDMin: 141 16:58:19 -1732.476135 0.0379 MDMin: 142 16:58:20 -1732.476134 0.0395 MDMin: 143 16:58:21 -1732.476130 0.0440 MDMin: 144 16:58:22 -1732.476124 0.1422 MDMin: 145 16:58:23 -1732.476123 0.0553 MDMin: 146 16:58:24 -1732.476122 0.0584 MDMin: 147 16:58:25 -1732.476118 0.1346 MDMin: 148 16:58:26 -1732.476117 0.0671 MDMin: 149 16:58:26 -1732.476115 0.0701 MDMin: 150 16:58:27 -1732.476111 0.0776 MDMin: 151 16:58:28 -1732.476106 0.0900 MDMin: 152 16:58:29 -1732.476098 0.1053 MDMin: 153 16:58:30 -1732.476088 0.1029 MDMin: 154 16:58:30 -1732.476086 0.1190 MDMin: 155 16:58:31 -1732.476084 0.1198 MDMin: 156 16:58:31 -1732.476080 0.1205 MDMin: 157 16:58:32 -1732.476073 0.1186 MDMin: 158 16:58:33 -1732.476063 0.0790 MDMin: 159 16:58:34 -1732.476062 0.0785 MDMin: 160 16:58:35 -1732.476058 0.1159 MDMin: 161 16:58:36 -1732.476057 0.1132 MDMin: 162 16:58:37 -1732.476052 0.1063 MDMin: 163 16:58:37 -1732.476045 0.0708 MDMin: 164 16:58:38 -1732.476044 0.1010 MDMin: 165 16:58:39 -1732.476042 0.0690 MDMin: 166 16:58:40 -1732.476039 0.1043 MDMin: 167 16:58:40 -1732.476037 0.0678 MDMin: 168 16:58:41 -1732.476035 0.1065 MDMin: 169 16:58:42 -1732.476033 0.0670 MDMin: 170 16:58:43 -1732.476030 0.1081 MDMin: 171 16:58:44 -1732.476028 0.0665 MDMin: 172 16:58:44 -1732.476026 0.0663 MDMin: 173 16:58:45 -1732.476020 0.1078 MDMin: 174 16:58:46 -1732.476019 0.1083 MDMin: 175 16:58:47 -1732.476014 0.0665 MDMin: 176 16:58:48 -1732.476013 0.0663 MDMin: 177 16:58:50 -1732.476008 0.1094 MDMin: 178 16:58:50 -1732.476007 0.1100 MDMin: 179 16:58:51 -1732.476002 0.0658 MDMin: 180 16:58:52 -1732.476000 0.0655 MDMin: 181 16:58:53 -1732.475995 0.0647 MDMin: 182 16:58:54 -1732.475987 0.1066 MDMin: 183 16:58:54 -1732.475985 0.1068 MDMin: 184 16:58:55 -1732.475980 0.0654 MDMin: 185 16:58:56 -1732.475978 0.0650 MDMin: 186 16:58:56 -1732.475973 0.0637 MDMin: 187 16:58:57 -1732.475965 0.1009 MDMin: 188 16:58:58 -1732.475963 0.0625 MDMin: 189 16:58:59 -1732.475961 0.0994 MDMin: 190 16:59:00 -1732.475958 0.0627 MDMin: 191 16:59:01 -1732.475956 0.0621 MDMin: 192 16:59:02 -1732.475951 0.0961 MDMin: 193 16:59:02 -1732.475949 0.0610 MDMin: 194 16:59:03 -1732.475946 0.0602 MDMin: 195 16:59:04 -1732.475940 0.0915 MDMin: 196 16:59:04 -1732.475938 0.0915 MDMin: 197 16:59:05 -1732.475932 0.0665 MDMin: 198 16:59:06 -1732.475931 0.0667 MDMin: 199 16:59:07 -1732.475925 0.0679 MDMin: 200 16:59:08 -1732.475916 0.0866 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1732.621361 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8460094009883505 Migration Energy: -0.13946107605761426 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:59:14 -2753.841761 1.1279 MDMin: 1 16:59:15 -2753.895924 0.7887 MDMin: 2 16:59:16 -2753.951368 0.1891 MDMin: 3 16:59:17 -2753.965589 0.0884 MDMin: 4 16:59:17 -2753.966813 0.0717 MDMin: 5 16:59:18 -2753.969214 0.0639 MDMin: 6 16:59:19 -2753.971248 0.0627 MDMin: 7 16:59:19 -2753.972329 0.0447 MDMin: 8 16:59:20 -2753.972910 0.0366 MDMin: 9 16:59:21 -2753.973165 0.0274 MDMin: 10 16:59:23 -2753.973361 0.0254 MDMin: 11 16:59:23 -2753.973474 0.0222 MDMin: 12 16:59:24 -2753.973594 0.0270 MDMin: 13 16:59:25 -2753.973634 0.0258 MDMin: 14 16:59:26 -2753.973684 0.0270 MDMin: 15 16:59:27 -2753.973698 0.0263 MDMin: 16 16:59:28 -2753.973730 0.0254 MDMin: 17 16:59:28 -2753.973768 0.0268 MDMin: 18 16:59:29 -2753.973775 0.0264 MDMin: 19 16:59:30 -2753.973792 0.0283 MDMin: 20 16:59:31 -2753.973798 0.0284 MDMin: 21 16:59:32 -2753.973811 0.0260 MDMin: 22 16:59:33 -2753.973817 0.0257 MDMin: 23 16:59:34 -2753.973827 0.0289 MDMin: 24 16:59:35 -2753.973832 0.0288 MDMin: 25 16:59:35 -2753.973845 0.0292 MDMin: 26 16:59:36 -2753.973860 0.0256 MDMin: 27 16:59:37 -2753.973863 0.0252 MDMin: 28 16:59:37 -2753.973872 0.0315 MDMin: 29 16:59:38 -2753.973876 0.0318 MDMin: 30 16:59:39 -2753.973883 0.0250 MDMin: 31 16:59:40 -2753.973886 0.0248 MDMin: 32 16:59:41 -2753.973890 0.0318 MDMin: 33 16:59:41 -2753.973893 0.0321 MDMin: 34 16:59:43 -2753.973900 0.0333 MDMin: 35 16:59:44 -2753.973908 0.0250 MDMin: 36 16:59:45 -2753.973910 0.0246 MDMin: 37 16:59:46 -2753.973915 0.0359 MDMin: 38 16:59:47 -2753.973917 0.0366 MDMin: 39 16:59:48 -2753.973921 0.0245 MDMin: 40 16:59:49 -2753.973923 0.0385 MDMin: 41 16:59:49 -2753.973924 0.0244 MDMin: 42 16:59:51 -2753.973925 0.0388 MDMin: 43 16:59:51 -2753.973927 0.0399 MDMin: 44 16:59:52 -2753.973930 0.0245 MDMin: 45 16:59:53 -2753.973931 0.0427 MDMin: 46 16:59:54 -2753.973932 0.0243 MDMin: 47 16:59:54 -2753.973934 0.0432 MDMin: 48 16:59:55 -2753.973935 0.0446 MDMin: 49 16:59:56 -2753.973937 0.0243 MDMin: 50 16:59:56 -2753.973938 0.0240 MDMin: 51 16:59:57 -2753.973940 0.0440 MDMin: 52 16:59:58 -2753.973941 0.0453 MDMin: 53 16:59:59 -2753.973944 0.0495 MDMin: 54 17:00:00 -2753.973946 0.0245 MDMin: 55 17:00:01 -2753.973947 0.0241 MDMin: 56 17:00:02 -2753.973948 0.0520 MDMin: 57 17:00:02 -2753.973949 0.0537 MDMin: 58 17:00:03 -2753.973951 0.0589 MDMin: 59 17:00:04 -2753.973953 0.0340 MDMin: 60 17:00:04 -2753.973954 0.0306 MDMin: 61 17:00:05 -2753.973954 0.0613 MDMin: 62 17:00:06 -2753.973955 0.0632 MDMin: 63 17:00:07 -2753.973956 0.0689 MDMin: 64 17:00:08 -2753.973957 0.0531 MDMin: 65 17:00:08 -2753.973958 0.0484 MDMin: 66 17:00:09 -2753.973958 0.0706 MDMin: 67 17:00:10 -2753.973958 0.0723 MDMin: 68 17:00:11 -2753.973959 0.0791 MDMin: 69 17:00:12 -2753.973959 0.0714 MDMin: 70 17:00:12 -2753.973960 0.0660 MDMin: 71 17:00:13 -2753.973960 0.0854 MDMin: 72 17:00:13 -2753.973960 0.0900 MDMin: 73 17:00:14 -2753.973961 0.1036 MDMin: 74 17:00:15 -2753.973961 0.0843 MDMin: 75 17:00:15 -2753.973961 0.0790 MDMin: 76 17:00:16 -2753.973960 0.1098 MDMin: 77 17:00:17 -2753.973961 0.1141 MDMin: 78 17:00:18 -2753.973961 0.1259 MDMin: 79 17:00:18 -2753.973961 0.0884 MDMin: 80 17:00:19 -2753.973961 0.0836 MDMin: 81 17:00:20 -2753.973960 0.1297 MDMin: 82 17:00:21 -2753.973960 0.1333 MDMin: 83 17:00:21 -2753.973961 0.1405 MDMin: 84 17:00:22 -2753.973959 0.0819 MDMin: 85 17:00:23 -2753.973960 0.0773 MDMin: 86 17:00:24 -2753.973959 0.1365 MDMin: 87 17:00:25 -2753.973959 0.1369 MDMin: 88 17:00:25 -2753.973959 0.0656 MDMin: 89 17:00:26 -2753.973959 0.1374 MDMin: 90 17:00:27 -2753.973958 0.0615 MDMin: 91 17:00:27 -2753.973958 0.1380 MDMin: 92 17:00:28 -2753.973958 0.0565 MDMin: 93 17:00:29 -2753.973957 0.1384 MDMin: 94 17:00:29 -2753.973957 0.0519 MDMin: 95 17:00:30 -2753.973957 0.1387 MDMin: 96 17:00:31 -2753.973957 0.0478 MDMin: 97 17:00:32 -2753.973956 0.1390 MDMin: 98 17:00:32 -2753.973956 0.0441 MDMin: 99 17:00:33 -2753.973955 0.1394 MDMin: 100 17:00:33 -2753.973955 0.0407 MDMin: 101 17:00:34 -2753.973955 0.1398 MDMin: 102 17:00:35 -2753.973954 0.0377 MDMin: 103 17:00:35 -2753.973954 0.1403 MDMin: 104 17:00:36 -2753.973953 0.0363 MDMin: 105 17:00:37 -2753.973953 0.0335 MDMin: 106 17:00:37 -2753.973952 0.1306 MDMin: 107 17:00:38 -2753.973952 0.1329 MDMin: 108 17:00:39 -2753.973951 0.0299 MDMin: 109 17:00:40 -2753.973950 0.0303 MDMin: 110 17:00:41 -2753.973950 0.1296 MDMin: 111 17:00:42 -2753.973949 0.0319 MDMin: 112 17:00:43 -2753.973949 0.1278 MDMin: 113 17:00:43 -2753.973948 0.0328 MDMin: 114 17:00:44 -2753.973948 0.0337 MDMin: 115 17:00:45 -2753.973947 0.1194 MDMin: 116 17:00:45 -2753.973946 0.0365 MDMin: 117 17:00:46 -2753.973946 0.0381 MDMin: 118 17:00:46 -2753.973944 0.1081 MDMin: 119 17:00:47 -2753.973944 0.1099 MDMin: 120 17:00:47 -2753.973942 0.0401 MDMin: 121 17:00:48 -2753.973942 0.0411 MDMin: 122 17:00:48 -2753.973941 0.0445 MDMin: 123 17:00:49 -2753.973939 0.0517 MDMin: 124 17:00:50 -2753.973937 0.0706 MDMin: 125 17:00:50 -2753.973933 0.0762 MDMin: 126 17:00:51 -2753.973933 0.1069 MDMin: 127 17:00:52 -2753.973932 0.1162 MDMin: 128 17:00:53 -2753.973930 0.1358 MDMin: 129 17:00:53 -2753.973927 0.1611 MDMin: 130 17:00:54 -2753.973924 0.1827 MDMin: 131 17:00:54 -2753.973920 0.1914 MDMin: 132 17:00:55 -2753.973914 0.2126 MDMin: 133 17:00:56 -2753.973907 0.2210 MDMin: 134 17:00:57 -2753.973897 0.0530 MDMin: 135 17:00:57 -2753.973894 0.0481 MDMin: 136 17:00:57 -2753.973888 0.1847 MDMin: 137 17:00:58 -2753.973886 0.1743 MDMin: 138 17:00:59 -2753.973882 0.0387 MDMin: 139 17:01:00 -2753.973881 0.0372 MDMin: 140 17:01:01 -2753.973878 0.0337 MDMin: 141 17:01:01 -2753.973872 0.0311 MDMin: 142 17:01:02 -2753.973864 0.1434 MDMin: 143 17:01:03 -2753.973863 0.1395 MDMin: 144 17:01:04 -2753.973860 0.0479 MDMin: 145 17:01:04 -2753.973859 0.0488 MDMin: 146 17:01:05 -2753.973856 0.0523 MDMin: 147 17:01:05 -2753.973850 0.0613 MDMin: 148 17:01:06 -2753.973843 0.0776 MDMin: 149 17:01:07 -2753.973834 0.0983 MDMin: 150 17:01:07 -2753.973822 0.1165 MDMin: 151 17:01:08 -2753.973809 0.1220 MDMin: 152 17:01:08 -2753.973794 0.1097 MDMin: 153 17:01:09 -2753.973776 0.0548 MDMin: 154 17:01:09 -2753.973775 0.0547 MDMin: 155 17:01:10 -2753.973771 0.1209 MDMin: 156 17:01:11 -2753.973769 0.0546 MDMin: 157 17:01:11 -2753.973767 0.1226 MDMin: 158 17:01:12 -2753.973764 0.0550 MDMin: 159 17:01:12 -2753.973762 0.1242 MDMin: 160 17:01:13 -2753.973760 0.0553 MDMin: 161 17:01:14 -2753.973757 0.0556 MDMin: 162 17:01:14 -2753.973752 0.1242 MDMin: 163 17:01:15 -2753.973750 0.1248 MDMin: 164 17:01:16 -2753.973746 0.0573 MDMin: 165 17:01:16 -2753.973744 0.0574 MDMin: 166 17:01:17 -2753.973740 0.0576 MDMin: 167 17:01:17 -2753.973731 0.1213 MDMin: 168 17:01:18 -2753.973730 0.1216 MDMin: 169 17:01:18 -2753.973725 0.0605 MDMin: 170 17:01:19 -2753.973724 0.0604 MDMin: 171 17:01:19 -2753.973719 0.0602 MDMin: 172 17:01:20 -2753.973710 0.1158 MDMin: 173 17:01:21 -2753.973709 0.1159 MDMin: 174 17:01:21 -2753.973703 0.0622 MDMin: 175 17:01:21 -2753.973702 0.0619 MDMin: 176 17:01:22 -2753.973697 0.0610 MDMin: 177 17:01:23 -2753.973688 0.0598 MDMin: 178 17:01:23 -2753.973676 0.0989 MDMin: 179 17:01:24 -2753.973674 0.0988 MDMin: 180 17:01:25 -2753.973669 0.0637 MDMin: 181 17:01:25 -2753.973667 0.0640 MDMin: 182 17:01:26 -2753.973662 0.0656 MDMin: 183 17:01:26 -2753.973653 0.0709 MDMin: 184 17:01:27 -2753.973640 0.0836 MDMin: 185 17:01:27 -2753.973638 0.0833 MDMin: 186 17:01:28 -2753.973633 0.0871 MDMin: 187 17:01:28 -2753.973631 0.0877 MDMin: 188 17:01:28 -2753.973625 0.0827 MDMin: 189 17:01:29 -2753.973623 0.0911 MDMin: 190 17:01:29 -2753.973621 0.0821 MDMin: 191 17:01:29 -2753.973618 0.0937 MDMin: 192 17:01:30 -2753.973616 0.0949 MDMin: 193 17:01:30 -2753.973609 0.0806 MDMin: 194 17:01:31 -2753.973607 0.0804 MDMin: 195 17:01:31 -2753.973602 0.1011 MDMin: 196 17:01:31 -2753.973600 0.1018 MDMin: 197 17:01:32 -2753.973594 0.0813 MDMin: 198 17:01:32 -2753.973592 0.0813 MDMin: 199 17:01:32 -2753.973586 0.1052 MDMin: 200 17:01:33 -2753.973584 0.1058 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2754.118531 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8455474971233343 Migration Energy: -0.13897864366481372 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, -0.13978478320029808, 0.8461616618204744] [6, -0.13946107605761426, 0.8460094009883505] [7, -0.13897864366481372, 0.8455474971233343] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [-0.13978478320029808, -0.13946107605761426] Fitting Results: (array([-0.13901642, -0.09604498]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.13946107605761426, -0.13897864366481372] Fitting Results: (array([-0.13815813, -0.28143662]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.13978478320029808, -0.13946107605761426, -0.13897864366481372] Fitting Results: (array([-0.13863165, -0.1498575 ]), array([2.85730806e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8461616618204744, 0.8460094009883505] Fitting Results: (array([0.84580025, 0.04517629]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8460094009883505, 0.8455474971233343] Fitting Results: (array([0.8447619 , 0.26946089]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8461616618204744, 0.8460094009883505, 0.8455474971233343] Fitting Results: (array([0.84533476, 0.11027804]), array([4.18191946e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-0.13815812872902694, 0.0004735232480755913] Vacancy Formation Energy: [0.8447618968489763, 0.0005728627788208485] 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" -0.13815812872902694 "source-unit" "eV" "source-std-uncert-value" 0.0004735232480755913 } "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" [ "bcc" ] } "host-a" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "host-b" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "host-c" { "source-value" 2.84364253282547 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "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" 0.8447618968489763 "source-unit" "eV" "source-std-uncert-value" 0.0005728627788208485 } "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" [ "bcc" ] } "host-a" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "host-b" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "host-c" { "source-value" 2.84364253282547 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.043284964350054 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.84364253282547 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.84364253282547 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]