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: Ti MEAM_LAMMPS_SaLee_2008_FeTi__MO_260546967793_002 hcp [2.9200000129640147, 4.768340053788068] 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 10:30:06 -1209.485053 1.3082 MDMin: 1 10:30:07 -1209.624226 1.0668 MDMin: 2 10:30:08 -1209.877964 0.6107 MDMin: 3 10:30:08 -1210.046101 0.6069 MDMin: 4 10:30:10 -1210.078555 0.9260 MDMin: 5 10:30:11 -1210.105706 0.5193 MDMin: 6 10:30:12 -1210.111558 0.4141 MDMin: 7 10:30:12 -1210.115598 0.2992 MDMin: 8 10:30:14 -1210.118811 0.1934 MDMin: 9 10:30:15 -1210.121070 0.1869 MDMin: 10 10:30:16 -1210.122823 0.2367 MDMin: 11 10:30:17 -1210.124351 0.1731 MDMin: 12 10:30:17 -1210.125762 0.0876 MDMin: 13 10:30:17 -1210.126770 0.1110 MDMin: 14 10:30:19 -1210.127306 0.1794 MDMin: 15 10:30:20 -1210.128303 0.1295 MDMin: 16 10:30:20 -1210.129228 0.0316 MDMin: 17 10:30:22 -1210.129851 0.0444 MDMin: 18 10:30:23 -1210.130329 0.0792 MDMin: 19 10:30:24 -1210.129872 0.1533 MDMin: 20 10:30:25 -1210.131450 0.0321 MDMin: 21 10:30:26 -1210.131826 0.0261 MDMin: 22 10:30:27 -1210.132168 0.0855 MDMin: 23 10:30:28 -1210.131931 0.1561 MDMin: 24 10:30:29 -1210.132816 0.0235 MDMin: 25 10:30:30 -1210.133027 0.0188 MDMin: 26 10:30:31 -1210.133335 0.0320 MDMin: 27 10:30:32 -1210.133701 0.0681 MDMin: 28 10:30:33 -1210.131904 0.2346 MDMin: 29 10:30:34 -1210.133991 0.0670 MDMin: 30 10:30:35 -1210.134138 0.1035 MDMin: 31 10:30:36 -1210.134221 0.0784 MDMin: 32 10:30:37 -1210.134293 0.0254 MDMin: 33 10:30:37 -1210.134401 0.0503 MDMin: 34 10:30:38 -1210.134530 0.0782 MDMin: 35 10:30:39 -1210.134385 0.1335 MDMin: 36 10:30:39 -1210.134654 0.0317 MDMin: 37 10:30:40 -1210.134725 0.0336 MDMin: 38 10:30:41 -1210.134828 0.0459 MDMin: 39 10:30:41 -1210.134683 0.1274 MDMin: 40 10:30:42 -1210.134978 0.1174 MDMin: 41 10:30:43 -1210.135020 0.0544 MDMin: 42 10:30:44 -1210.135087 0.0634 MDMin: 43 10:30:45 -1210.135177 0.0785 MDMin: 44 10:30:45 -1210.134522 0.1187 MDMin: 45 10:30:46 -1210.133893 0.1792 MDMin: 46 10:30:47 -1210.135345 0.1095 MDMin: 47 10:30:48 -1210.135373 0.1054 MDMin: 48 10:30:49 -1210.134889 0.1375 MDMin: 49 10:30:50 -1210.133611 0.2105 MDMin: 50 10:30:51 -1210.135526 0.0898 MDMin: 51 10:30:53 -1210.135568 0.0850 MDMin: 52 10:30:53 -1210.135171 0.1322 MDMin: 53 10:30:54 -1210.134520 0.1749 MDMin: 54 10:30:54 -1210.135862 0.0489 MDMin: 55 10:30:55 -1210.135867 0.0435 MDMin: 56 10:30:57 -1210.135618 0.0948 MDMin: 57 10:30:57 -1210.134737 0.1698 MDMin: 58 10:30:58 -1210.135970 0.0301 MDMin: 59 10:31:00 -1210.135942 0.0456 MDMin: 60 10:31:00 -1210.135631 0.1006 MDMin: 61 10:31:00 -1210.135858 0.0728 MDMin: 62 10:31:01 -1210.136067 0.0222 MDMin: 63 10:31:02 -1210.136081 0.0206 MDMin: 64 10:31:03 -1210.136074 0.0299 MDMin: 65 10:31:05 -1210.135745 0.1010 MDMin: 66 10:31:06 -1210.136012 0.0569 MDMin: 67 10:31:07 -1210.136133 0.0175 MDMin: 68 10:31:08 -1210.136139 0.0191 MDMin: 69 10:31:08 -1210.136097 0.0429 MDMin: 70 10:31:10 -1210.135975 0.0729 MDMin: 71 10:31:10 -1210.136176 0.0168 MDMin: 72 10:31:11 -1210.136184 0.0167 MDMin: 73 10:31:12 -1210.136171 0.0290 MDMin: 74 10:31:12 -1210.136054 0.0641 MDMin: 75 10:31:13 -1210.136167 0.0367 MDMin: 76 10:31:14 -1210.136218 0.0160 MDMin: 77 10:31:15 -1210.136223 0.0159 MDMin: 78 10:31:16 -1210.136203 0.0294 MDMin: 79 10:31:17 -1210.136060 0.0694 MDMin: 80 10:31:18 -1210.136237 0.0177 MDMin: 81 10:31:19 -1210.136247 0.0152 MDMin: 82 10:31:20 -1210.136239 0.0224 MDMin: 83 10:31:21 -1210.136175 0.0495 MDMin: 84 10:31:22 -1210.136201 0.0422 MDMin: 85 10:31:23 -1210.136269 0.0147 MDMin: 86 10:31:23 -1210.136271 0.0145 MDMin: 87 10:31:24 -1210.136253 0.0291 MDMin: 88 10:31:25 -1210.136146 0.0614 MDMin: 89 10:31:26 -1210.136267 0.0262 MDMin: 90 10:31:26 -1210.136289 0.0140 MDMin: 91 10:31:28 -1210.136286 0.0191 MDMin: 92 10:31:29 -1210.136244 0.0394 MDMin: 93 10:31:30 -1210.136193 0.0553 MDMin: 94 10:31:31 -1210.136307 0.0138 MDMin: 95 10:31:32 -1210.136309 0.0134 MDMin: 96 10:31:33 -1210.136299 0.0217 MDMin: 97 10:31:34 -1210.136192 0.0593 MDMin: 98 10:31:35 -1210.136271 0.0378 MDMin: 99 10:31:36 -1210.136327 0.0129 MDMin: 100 10:31:37 -1210.136329 0.0135 MDMin: 101 10:31:38 -1210.136327 0.0164 MDMin: 102 10:31:39 -1210.136242 0.0516 MDMin: 103 10:31:40 -1210.136170 0.0685 MDMin: 104 10:31:41 -1210.136331 0.0213 MDMin: 105 10:31:43 -1210.136321 0.0273 MDMin: 106 10:31:43 -1210.136289 0.0423 MDMin: 107 10:31:44 -1210.136315 0.0327 MDMin: 108 10:31:45 -1210.136342 0.0218 MDMin: 109 10:31:46 -1210.136340 0.0233 MDMin: 110 10:31:47 -1210.136315 0.0374 MDMin: 111 10:31:48 -1210.136309 0.0394 MDMin: 112 10:31:48 -1210.136351 0.0237 MDMin: 113 10:31:49 -1210.136356 0.0208 MDMin: 114 10:31:50 -1210.136340 0.0324 MDMin: 115 10:31:51 -1210.136315 0.0418 MDMin: 116 10:31:52 -1210.136354 0.0286 MDMin: 117 10:31:52 -1210.136370 0.0197 MDMin: 118 10:31:53 -1210.136362 0.0276 MDMin: 119 10:31:54 -1210.136335 0.0394 MDMin: 120 10:31:55 -1210.136350 0.0358 MDMin: 121 10:31:56 -1210.136384 0.0193 MDMin: 122 10:31:57 -1210.136383 0.0233 MDMin: 123 10:31:58 -1210.136360 0.0349 MDMin: 124 10:31:59 -1210.136346 0.0422 MDMin: 125 10:32:00 -1210.136396 0.0203 MDMin: 126 10:32:01 -1210.136400 0.0208 MDMin: 127 10:32:02 -1210.136384 0.0304 MDMin: 128 10:32:03 -1210.136355 0.0438 MDMin: 129 10:32:04 -1210.136403 0.0246 MDMin: 130 10:32:05 -1210.136415 0.0202 MDMin: 131 10:32:06 -1210.136407 0.0260 MDMin: 132 10:32:07 -1210.136379 0.0406 MDMin: 133 10:32:08 -1210.136403 0.0316 MDMin: 134 10:32:09 -1210.136429 0.0203 MDMin: 135 10:32:10 -1210.136429 0.0218 MDMin: 136 10:32:11 -1210.136407 0.0355 MDMin: 137 10:32:11 -1210.136402 0.0380 MDMin: 138 10:32:12 -1210.136442 0.0217 MDMin: 139 10:32:14 -1210.136448 0.0191 MDMin: 140 10:32:14 -1210.136434 0.0304 MDMin: 141 10:32:15 -1210.136412 0.0401 MDMin: 142 10:32:16 -1210.136450 0.0260 MDMin: 143 10:32:17 -1210.136465 0.0179 MDMin: 144 10:32:17 -1210.136459 0.0255 MDMin: 145 10:32:19 -1210.136435 0.0373 MDMin: 146 10:32:20 -1210.136451 0.0330 MDMin: 147 10:32:20 -1210.136481 0.0171 MDMin: 148 10:32:21 -1210.136482 0.0209 MDMin: 149 10:32:23 -1210.136463 0.0325 MDMin: 150 10:32:24 -1210.136451 0.0395 MDMin: 151 10:32:24 -1210.136497 0.0176 MDMin: 152 10:32:25 -1210.136501 0.0182 MDMin: 153 10:32:26 -1210.136489 0.0277 MDMin: 154 10:32:27 -1210.136462 0.0413 MDMin: 155 10:32:28 -1210.136507 0.0220 MDMin: 156 10:32:29 -1210.136518 0.0178 MDMin: 157 10:32:30 -1210.136513 0.0235 MDMin: 158 10:32:31 -1210.136488 0.0379 MDMin: 159 10:32:31 -1210.136509 0.0303 MDMin: 160 10:32:33 -1210.136534 0.0186 MDMin: 161 10:32:34 -1210.136535 0.0200 MDMin: 162 10:32:34 -1210.136516 0.0333 MDMin: 163 10:32:35 -1210.136503 0.0395 MDMin: 164 10:32:36 -1210.136541 0.0248 MDMin: 165 10:32:37 -1210.136550 0.0280 MDMin: 166 10:32:38 -1210.136538 0.0335 MDMin: 167 10:32:39 -1210.136504 0.0450 MDMin: 168 10:32:40 -1210.136508 0.0483 MDMin: 169 10:32:40 -1210.136540 0.0568 MDMin: 170 10:32:41 -1210.136531 0.0693 MDMin: 171 10:32:42 -1210.136480 0.0868 MDMin: 172 10:32:43 -1210.136377 0.1075 MDMin: 173 10:32:44 -1210.136331 0.1271 MDMin: 174 10:32:45 -1210.136303 0.1429 MDMin: 175 10:32:46 -1210.136264 0.1496 MDMin: 176 10:32:46 -1210.136105 0.1421 MDMin: 177 10:32:47 -1210.136126 0.1223 MDMin: 178 10:32:48 -1210.136292 0.1013 MDMin: 179 10:32:49 -1210.136429 0.0795 MDMin: 180 10:32:49 -1210.136395 0.0822 MDMin: 181 10:32:50 -1210.136411 0.0817 MDMin: 182 10:32:51 -1210.136540 0.0546 MDMin: 183 10:32:52 -1210.136588 0.0416 MDMin: 184 10:32:53 -1210.136565 0.0502 MDMin: 185 10:32:55 -1210.136565 0.0511 MDMin: 186 10:32:56 -1210.136638 0.0253 MDMin: 187 10:32:57 -1210.136647 0.0214 MDMin: 188 10:32:57 -1210.136631 0.0327 MDMin: 189 10:32:58 -1210.136629 0.0347 MDMin: 190 10:32:59 -1210.136670 0.0118 MDMin: 191 10:33:01 -1210.136674 0.0115 MDMin: 192 10:33:02 -1210.136667 0.0229 MDMin: 193 10:33:03 -1210.136649 0.0339 MDMin: 194 10:33:03 -1210.136690 0.0101 MDMin: 195 10:33:04 -1210.136695 0.0093 MDMin: 196 10:33:05 -1210.136696 0.0172 MDMin: 197 10:33:06 -1210.136679 0.0321 MDMin: 198 10:33:07 -1210.136707 0.0207 MDMin: 199 10:33:07 -1210.136724 0.0130 MDMin: 200 10:33:08 -1210.136734 0.0151 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1210.133544 Iterations: 15 Function evaluations: 30 Formation Energy: 1.495995698036495 Migration Energy: 1.0004606599272847 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:33:11 -2095.825678 1.3092 MDMin: 1 10:33:13 -2095.965193 1.0677 MDMin: 2 10:33:14 -2096.218683 0.6089 MDMin: 3 10:33:15 -2096.388372 0.5781 MDMin: 4 10:33:16 -2096.429265 0.8750 MDMin: 5 10:33:17 -2096.441442 0.5145 MDMin: 6 10:33:17 -2096.458050 0.2605 MDMin: 7 10:33:19 -2096.460236 0.2679 MDMin: 8 10:33:20 -2096.462108 0.3189 MDMin: 9 10:33:21 -2096.464339 0.2089 MDMin: 10 10:33:22 -2096.466127 0.1548 MDMin: 11 10:33:23 -2096.467334 0.1775 MDMin: 12 10:33:24 -2096.468254 0.2144 MDMin: 13 10:33:25 -2096.469495 0.1295 MDMin: 14 10:33:26 -2096.470386 0.0730 MDMin: 15 10:33:27 -2096.471031 0.1003 MDMin: 16 10:33:27 -2096.471267 0.1452 MDMin: 17 10:33:28 -2096.472066 0.1038 MDMin: 18 10:33:29 -2096.472775 0.0301 MDMin: 19 10:33:30 -2096.473198 0.0506 MDMin: 20 10:33:30 -2096.473327 0.0966 MDMin: 21 10:33:30 -2096.473033 0.1389 MDMin: 22 10:33:31 -2096.474368 0.0234 MDMin: 23 10:33:32 -2096.474664 0.0206 MDMin: 24 10:33:33 -2096.475025 0.0467 MDMin: 25 10:33:34 -2096.474711 0.1251 MDMin: 26 10:33:35 -2096.474991 0.1283 MDMin: 27 10:33:35 -2096.475615 0.0570 MDMin: 28 10:33:36 -2096.475724 0.0524 MDMin: 29 10:33:38 -2096.475723 0.1142 MDMin: 30 10:33:39 -2096.475945 0.0934 MDMin: 31 10:33:41 -2096.476067 0.0471 MDMin: 32 10:33:42 -2096.476189 0.0435 MDMin: 33 10:33:42 -2096.476319 0.0960 MDMin: 34 10:33:43 -2096.476076 0.0813 MDMin: 35 10:33:44 -2096.476466 0.0684 MDMin: 36 10:33:45 -2096.476485 0.0788 MDMin: 37 10:33:46 -2096.476362 0.0936 MDMin: 38 10:33:46 -2096.476004 0.1431 MDMin: 39 10:33:47 -2096.476257 0.1202 MDMin: 40 10:33:48 -2096.476756 0.0981 MDMin: 41 10:33:49 -2096.476732 0.0891 MDMin: 42 10:33:50 -2096.476408 0.1353 MDMin: 43 10:33:50 -2096.476532 0.1213 MDMin: 44 10:33:51 -2096.476817 0.0519 MDMin: 45 10:33:51 -2096.476987 0.0543 MDMin: 46 10:33:52 -2096.476778 0.1112 MDMin: 47 10:33:53 -2096.476452 0.1456 MDMin: 48 10:33:53 -2096.477179 0.0318 MDMin: 49 10:33:54 -2096.477277 0.0308 MDMin: 50 10:33:55 -2096.477351 0.0364 MDMin: 51 10:33:56 -2096.476907 0.1141 MDMin: 52 10:33:56 -2096.476904 0.1143 MDMin: 53 10:33:57 -2096.477524 0.0574 MDMin: 54 10:33:58 -2096.477542 0.0671 MDMin: 55 10:33:58 -2096.477539 0.0830 MDMin: 56 10:33:59 -2096.477104 0.1194 MDMin: 57 10:34:00 -2096.476619 0.1566 MDMin: 58 10:34:01 -2096.477737 0.1019 MDMin: 59 10:34:02 -2096.477762 0.0934 MDMin: 60 10:34:03 -2096.477718 0.0615 MDMin: 61 10:34:03 -2096.476848 0.1571 MDMin: 62 10:34:04 -2096.477730 0.0665 MDMin: 63 10:34:05 -2096.477901 0.0412 MDMin: 64 10:34:06 -2096.477924 0.0363 MDMin: 65 10:34:07 -2096.477938 0.0306 MDMin: 66 10:34:08 -2096.477562 0.1114 MDMin: 67 10:34:09 -2096.477755 0.0830 MDMin: 68 10:34:10 -2096.477997 0.0288 MDMin: 69 10:34:10 -2096.477993 0.0376 MDMin: 70 10:34:11 -2096.477955 0.0535 MDMin: 71 10:34:11 -2096.478024 0.0372 MDMin: 72 10:34:12 -2096.478065 0.0247 MDMin: 73 10:34:13 -2096.478068 0.0297 MDMin: 74 10:34:14 -2096.478039 0.0461 MDMin: 75 10:34:16 -2096.478066 0.0411 MDMin: 76 10:34:16 -2096.478120 0.0226 MDMin: 77 10:34:18 -2096.478129 0.0238 MDMin: 78 10:34:19 -2096.478108 0.0395 MDMin: 79 10:34:20 -2096.478096 0.0469 MDMin: 80 10:34:21 -2096.478166 0.0234 MDMin: 81 10:34:21 -2096.478179 0.0204 MDMin: 82 10:34:22 -2096.478168 0.0336 MDMin: 83 10:34:23 -2096.478133 0.0487 MDMin: 84 10:34:23 -2096.478197 0.0296 MDMin: 85 10:34:24 -2096.478222 0.0192 MDMin: 86 10:34:25 -2096.478220 0.0279 MDMin: 87 10:34:26 -2096.478185 0.0447 MDMin: 88 10:34:27 -2096.478208 0.0407 MDMin: 89 10:34:28 -2096.478262 0.0179 MDMin: 90 10:34:29 -2096.478266 0.0223 MDMin: 91 10:34:30 -2096.478241 0.0382 MDMin: 92 10:34:30 -2096.478208 0.0517 MDMin: 93 10:34:31 -2096.478296 0.0192 MDMin: 94 10:34:32 -2096.478305 0.0200 MDMin: 95 10:34:32 -2096.478289 0.0327 MDMin: 96 10:34:33 -2096.478235 0.0538 MDMin: 97 10:34:34 -2096.478317 0.0272 MDMin: 98 10:34:34 -2096.478337 0.0204 MDMin: 99 10:34:35 -2096.478332 0.0275 MDMin: 100 10:34:35 -2096.478290 0.0475 MDMin: 101 10:34:36 -2096.478319 0.0398 MDMin: 102 10:34:37 -2096.478368 0.0209 MDMin: 103 10:34:38 -2096.478372 0.0222 MDMin: 104 10:34:38 -2096.478345 0.0397 MDMin: 105 10:34:39 -2096.478317 0.0500 MDMin: 106 10:34:40 -2096.478393 0.0243 MDMin: 107 10:34:41 -2096.478405 0.0199 MDMin: 108 10:34:42 -2096.478391 0.0331 MDMin: 109 10:34:43 -2096.478346 0.0502 MDMin: 110 10:34:44 -2096.478404 0.0339 MDMin: 111 10:34:45 -2096.478435 0.0190 MDMin: 112 10:34:45 -2096.478433 0.0264 MDMin: 113 10:34:46 -2096.478397 0.0436 MDMin: 114 10:34:47 -2096.478397 0.0465 MDMin: 115 10:34:48 -2096.478466 0.0180 MDMin: 116 10:34:48 -2096.478470 0.0212 MDMin: 117 10:34:49 -2096.478446 0.0362 MDMin: 118 10:34:50 -2096.478397 0.0544 MDMin: 119 10:34:51 -2096.478490 0.0217 MDMin: 120 10:34:52 -2096.478500 0.0200 MDMin: 121 10:34:53 -2096.478487 0.0306 MDMin: 122 10:34:53 -2096.478438 0.0513 MDMin: 123 10:34:54 -2096.478500 0.0314 MDMin: 124 10:34:55 -2096.478528 0.0202 MDMin: 125 10:34:55 -2096.478526 0.0246 MDMin: 126 10:34:56 -2096.478492 0.0433 MDMin: 127 10:34:57 -2096.478496 0.0433 MDMin: 128 10:34:58 -2096.478555 0.0206 MDMin: 129 10:34:58 -2096.478560 0.0200 MDMin: 130 10:34:59 -2096.478540 0.0357 MDMin: 131 10:35:00 -2096.478503 0.0497 MDMin: 132 10:35:01 -2096.478574 0.0255 MDMin: 133 10:35:01 -2096.478589 0.0185 MDMin: 134 10:35:02 -2096.478581 0.0292 MDMin: 135 10:35:03 -2096.478542 0.0462 MDMin: 136 10:35:04 -2096.478580 0.0359 MDMin: 137 10:35:05 -2096.478618 0.0172 MDMin: 138 10:35:05 -2096.478619 0.0226 MDMin: 139 10:35:06 -2096.478591 0.0385 MDMin: 140 10:35:06 -2096.478573 0.0474 MDMin: 141 10:35:07 -2096.478645 0.0166 MDMin: 142 10:35:08 -2096.478651 0.0184 MDMin: 143 10:35:09 -2096.478634 0.0316 MDMin: 144 10:35:10 -2096.478586 0.0515 MDMin: 145 10:35:10 -2096.478665 0.0220 MDMin: 146 10:35:11 -2096.478678 0.0180 MDMin: 147 10:35:12 -2096.478671 0.0260 MDMin: 148 10:35:13 -2096.478633 0.0454 MDMin: 149 10:35:13 -2096.478671 0.0326 MDMin: 150 10:35:14 -2096.478704 0.0175 MDMin: 151 10:35:15 -2096.478706 0.0200 MDMin: 152 10:35:15 -2096.478682 0.0370 MDMin: 153 10:35:16 -2096.478668 0.0438 MDMin: 154 10:35:18 -2096.478729 0.0181 MDMin: 155 10:35:19 -2096.478735 0.0165 MDMin: 156 10:35:19 -2096.478723 0.0299 MDMin: 157 10:35:20 -2096.478684 0.0465 MDMin: 158 10:35:21 -2096.478744 0.0247 MDMin: 159 10:35:21 -2096.478761 0.0155 MDMin: 160 10:35:22 -2096.478758 0.0236 MDMin: 161 10:35:23 -2096.478728 0.0400 MDMin: 162 10:35:24 -2096.478744 0.0365 MDMin: 163 10:35:24 -2096.478786 0.0135 MDMin: 164 10:35:25 -2096.478790 0.0171 MDMin: 165 10:35:26 -2096.478772 0.0313 MDMin: 166 10:35:27 -2096.478738 0.0471 MDMin: 167 10:35:28 -2096.478810 0.0145 MDMin: 168 10:35:29 -2096.478816 0.0147 MDMin: 169 10:35:29 -2096.478807 0.0253 MDMin: 170 10:35:30 -2096.478765 0.0459 MDMin: 171 10:35:31 -2096.478823 0.0229 MDMin: 172 10:35:32 -2096.478839 0.0146 MDMin: 173 10:35:33 -2096.478838 0.0195 MDMin: 174 10:35:33 -2096.478813 0.0368 MDMin: 175 10:35:34 -2096.478819 0.0359 MDMin: 176 10:35:35 -2096.478861 0.0137 MDMin: 177 10:35:36 -2096.478865 0.0143 MDMin: 178 10:35:36 -2096.478853 0.0284 MDMin: 179 10:35:37 -2096.478816 0.0448 MDMin: 180 10:35:38 -2096.478877 0.0194 MDMin: 181 10:35:38 -2096.478887 0.0143 MDMin: 182 10:35:39 -2096.478882 0.0229 MDMin: 183 10:35:40 -2096.478850 0.0401 MDMin: 184 10:35:41 -2096.478868 0.0356 MDMin: 185 10:35:42 -2096.478905 0.0237 MDMin: 186 10:35:42 -2096.478907 0.0274 MDMin: 187 10:35:43 -2096.478886 0.0337 MDMin: 188 10:35:44 -2096.478835 0.0529 MDMin: 189 10:35:44 -2096.478887 0.0476 MDMin: 190 10:35:45 -2096.478908 0.0559 MDMin: 191 10:35:46 -2096.478892 0.0691 MDMin: 192 10:35:47 -2096.478819 0.0877 MDMin: 193 10:35:48 -2096.478716 0.1084 MDMin: 194 10:35:48 -2096.478693 0.1278 MDMin: 195 10:35:49 -2096.478721 0.1438 MDMin: 196 10:35:49 -2096.478612 0.1525 MDMin: 197 10:35:50 -2096.478430 0.1449 MDMin: 198 10:35:51 -2096.478388 0.1297 MDMin: 199 10:35:52 -2096.478746 0.1060 MDMin: 200 10:35:53 -2096.478770 0.0832 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2096.475148 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4948214562077737 Migration Energy: 1.0000300844899357 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:35:55 -3332.805831 1.3106 MDMin: 1 10:35:57 -3332.945632 1.0691 MDMin: 2 10:35:57 -3333.198946 0.6091 MDMin: 3 10:35:58 -3333.369969 0.6056 MDMin: 4 10:35:59 -3333.401950 0.9274 MDMin: 5 10:35:59 -3333.426777 0.5296 MDMin: 6 10:36:00 -3333.434648 0.4017 MDMin: 7 10:36:01 -3333.438553 0.2869 MDMin: 8 10:36:02 -3333.441775 0.2275 MDMin: 9 10:36:03 -3333.443952 0.2006 MDMin: 10 10:36:03 -3333.445782 0.2167 MDMin: 11 10:36:04 -3333.447228 0.1760 MDMin: 12 10:36:05 -3333.448660 0.1204 MDMin: 13 10:36:06 -3333.449629 0.1288 MDMin: 14 10:36:07 -3333.450380 0.1578 MDMin: 15 10:36:08 -3333.451271 0.1242 MDMin: 16 10:36:09 -3333.452149 0.0638 MDMin: 17 10:36:09 -3333.452723 0.0813 MDMin: 18 10:36:10 -3333.453047 0.1098 MDMin: 19 10:36:12 -3333.453513 0.1065 MDMin: 20 10:36:12 -3333.454256 0.0318 MDMin: 21 10:36:13 -3333.454632 0.0481 MDMin: 22 10:36:14 -3333.454828 0.0805 MDMin: 23 10:36:15 -3333.454674 0.1210 MDMin: 24 10:36:16 -3333.455701 0.0180 MDMin: 25 10:36:17 -3333.455962 0.0269 MDMin: 26 10:36:18 -3333.456281 0.0311 MDMin: 27 10:36:19 -3333.456132 0.1143 MDMin: 28 10:36:20 -3333.456318 0.1069 MDMin: 29 10:36:21 -3333.456860 0.0340 MDMin: 30 10:36:22 -3333.456986 0.0561 MDMin: 31 10:36:23 -3333.457031 0.0653 MDMin: 32 10:36:23 -3333.457181 0.0836 MDMin: 33 10:36:24 -3333.457387 0.0270 MDMin: 34 10:36:25 -3333.457489 0.0492 MDMin: 35 10:36:26 -3333.457404 0.0548 MDMin: 36 10:36:27 -3333.457439 0.0817 MDMin: 37 10:36:28 -3333.457692 0.0520 MDMin: 38 10:36:29 -3333.457799 0.0592 MDMin: 39 10:36:30 -3333.457854 0.0787 MDMin: 40 10:36:31 -3333.457931 0.0823 MDMin: 41 10:36:31 -3333.458007 0.0660 MDMin: 42 10:36:32 -3333.458010 0.0886 MDMin: 43 10:36:33 -3333.458104 0.1068 MDMin: 44 10:36:33 -3333.458167 0.0948 MDMin: 45 10:36:34 -3333.458223 0.0888 MDMin: 46 10:36:35 -3333.458055 0.1202 MDMin: 47 10:36:35 -3333.458059 0.1213 MDMin: 48 10:36:36 -3333.458044 0.1309 MDMin: 49 10:36:37 -3333.458218 0.1244 MDMin: 50 10:36:38 -3333.458062 0.1390 MDMin: 51 10:36:38 -3333.458113 0.1473 MDMin: 52 10:36:39 -3333.458169 0.1389 MDMin: 53 10:36:40 -3333.458537 0.1152 MDMin: 54 10:36:41 -3333.458488 0.1184 MDMin: 55 10:36:42 -3333.458499 0.1273 MDMin: 56 10:36:43 -3333.458611 0.1121 MDMin: 57 10:36:43 -3333.458746 0.0951 MDMin: 58 10:36:44 -3333.458791 0.0879 MDMin: 59 10:36:44 -3333.458807 0.0924 MDMin: 60 10:36:45 -3333.458883 0.0822 MDMin: 61 10:36:46 -3333.458920 0.0639 MDMin: 62 10:36:47 -3333.458956 0.0685 MDMin: 63 10:36:47 -3333.458912 0.0706 MDMin: 64 10:36:48 -3333.458991 0.0662 MDMin: 65 10:36:49 -3333.459085 0.0478 MDMin: 66 10:36:50 -3333.459088 0.0535 MDMin: 67 10:36:50 -3333.459067 0.0615 MDMin: 68 10:36:51 -3333.459110 0.0554 MDMin: 69 10:36:52 -3333.459182 0.0376 MDMin: 70 10:36:53 -3333.459182 0.0424 MDMin: 71 10:36:53 -3333.459150 0.0534 MDMin: 72 10:36:55 -3333.459169 0.0516 MDMin: 73 10:36:55 -3333.459238 0.0313 MDMin: 74 10:36:56 -3333.459240 0.0347 MDMin: 75 10:36:57 -3333.459207 0.0469 MDMin: 76 10:36:58 -3333.459200 0.0511 MDMin: 77 10:36:59 -3333.459273 0.0278 MDMin: 78 10:37:00 -3333.459278 0.0295 MDMin: 79 10:37:01 -3333.459249 0.0412 MDMin: 80 10:37:02 -3333.459221 0.0515 MDMin: 81 10:37:03 -3333.459294 0.0273 MDMin: 82 10:37:05 -3333.459303 0.0265 MDMin: 83 10:37:06 -3333.459281 0.0361 MDMin: 84 10:37:07 -3333.459243 0.0503 MDMin: 85 10:37:07 -3333.459304 0.0302 MDMin: 86 10:37:08 -3333.459321 0.0254 MDMin: 87 10:37:09 -3333.459308 0.0314 MDMin: 88 10:37:10 -3333.459270 0.0469 MDMin: 89 10:37:11 -3333.459304 0.0356 MDMin: 90 10:37:12 -3333.459334 0.0255 MDMin: 91 10:37:13 -3333.459330 0.0272 MDMin: 92 10:37:13 -3333.459299 0.0422 MDMin: 93 10:37:14 -3333.459300 0.0414 MDMin: 94 10:37:15 -3333.459344 0.0268 MDMin: 95 10:37:15 -3333.459348 0.0242 MDMin: 96 10:37:16 -3333.459326 0.0373 MDMin: 97 10:37:16 -3333.459303 0.0445 MDMin: 98 10:37:17 -3333.459348 0.0307 MDMin: 99 10:37:18 -3333.459363 0.0227 MDMin: 100 10:37:19 -3333.459350 0.0326 MDMin: 101 10:37:20 -3333.459319 0.0436 MDMin: 102 10:37:21 -3333.459345 0.0371 MDMin: 103 10:37:22 -3333.459378 0.0221 MDMin: 104 10:37:23 -3333.459373 0.0283 MDMin: 105 10:37:24 -3333.459343 0.0402 MDMin: 106 10:37:25 -3333.459340 0.0439 MDMin: 107 10:37:26 -3333.459391 0.0226 MDMin: 108 10:37:26 -3333.459393 0.0253 MDMin: 109 10:37:27 -3333.459369 0.0362 MDMin: 110 10:37:28 -3333.459342 0.0478 MDMin: 111 10:37:29 -3333.459402 0.0255 MDMin: 112 10:37:29 -3333.459411 0.0242 MDMin: 113 10:37:30 -3333.459396 0.0322 MDMin: 114 10:37:31 -3333.459361 0.0472 MDMin: 115 10:37:31 -3333.459407 0.0313 MDMin: 116 10:37:32 -3333.459428 0.0244 MDMin: 117 10:37:32 -3333.459422 0.0282 MDMin: 118 10:37:33 -3333.459391 0.0435 MDMin: 119 10:37:34 -3333.459408 0.0381 MDMin: 120 10:37:34 -3333.459445 0.0254 MDMin: 121 10:37:35 -3333.459447 0.0249 MDMin: 122 10:37:36 -3333.459424 0.0389 MDMin: 123 10:37:36 -3333.459413 0.0430 MDMin: 124 10:37:37 -3333.459459 0.0282 MDMin: 125 10:37:37 -3333.459470 0.0230 MDMin: 126 10:37:38 -3333.459457 0.0342 MDMin: 127 10:37:39 -3333.459432 0.0439 MDMin: 128 10:37:39 -3333.459469 0.0335 MDMin: 129 10:37:40 -3333.459493 0.0222 MDMin: 130 10:37:40 -3333.459489 0.0297 MDMin: 131 10:37:41 -3333.459462 0.0413 MDMin: 132 10:37:42 -3333.459475 0.0401 MDMin: 133 10:37:42 -3333.459517 0.0220 MDMin: 134 10:37:43 -3333.459519 0.0259 MDMin: 135 10:37:44 -3333.459496 0.0374 MDMin: 136 10:37:44 -3333.459483 0.0453 MDMin: 137 10:37:45 -3333.459539 0.0233 MDMin: 138 10:37:45 -3333.459546 0.0237 MDMin: 139 10:37:45 -3333.459531 0.0332 MDMin: 140 10:37:46 -3333.459504 0.0465 MDMin: 141 10:37:47 -3333.459557 0.0274 MDMin: 142 10:37:48 -3333.459572 0.0232 MDMin: 143 10:37:48 -3333.459566 0.0291 MDMin: 144 10:37:49 -3333.459539 0.0438 MDMin: 145 10:37:50 -3333.459570 0.0334 MDMin: 146 10:37:50 -3333.459598 0.0233 MDMin: 147 10:37:51 -3333.459599 0.0252 MDMin: 148 10:37:52 -3333.459578 0.0394 MDMin: 149 10:37:52 -3333.459581 0.0393 MDMin: 150 10:37:53 -3333.459623 0.0244 MDMin: 151 10:37:54 -3333.459630 0.0223 MDMin: 152 10:37:54 -3333.459616 0.0346 MDMin: 153 10:37:55 -3333.459600 0.0421 MDMin: 154 10:37:56 -3333.459644 0.0277 MDMin: 155 10:37:57 -3333.459659 0.0208 MDMin: 156 10:37:57 -3333.459653 0.0299 MDMin: 157 10:37:58 -3333.459631 0.0409 MDMin: 158 10:37:59 -3333.459660 0.0333 MDMin: 159 10:37:59 -3333.459688 0.0199 MDMin: 160 10:37:59 -3333.459689 0.0254 MDMin: 161 10:38:00 -3333.459669 0.0371 MDMin: 162 10:38:02 -3333.459672 0.0395 MDMin: 163 10:38:02 -3333.459716 0.0196 MDMin: 164 10:38:03 -3333.459721 0.0218 MDMin: 165 10:38:04 -3333.459707 0.0327 MDMin: 166 10:38:05 -3333.459689 0.0431 MDMin: 167 10:38:05 -3333.459741 0.0214 MDMin: 168 10:38:06 -3333.459751 0.0202 MDMin: 169 10:38:07 -3333.459743 0.0284 MDMin: 170 10:38:07 -3333.459719 0.0422 MDMin: 171 10:38:08 -3333.459761 0.0260 MDMin: 172 10:38:08 -3333.459779 0.0196 MDMin: 173 10:38:09 -3333.459778 0.0241 MDMin: 174 10:38:09 -3333.459757 0.0381 MDMin: 175 10:38:10 -3333.459776 0.0323 MDMin: 176 10:38:10 -3333.459806 0.0194 MDMin: 177 10:38:11 -3333.459810 0.0202 MDMin: 178 10:38:11 -3333.459796 0.0332 MDMin: 179 10:38:12 -3333.459790 0.0375 MDMin: 180 10:38:12 -3333.459830 0.0207 MDMin: 181 10:38:13 -3333.459838 0.0178 MDMin: 182 10:38:13 -3333.459831 0.0284 MDMin: 183 10:38:14 -3333.459813 0.0386 MDMin: 184 10:38:14 -3333.459849 0.0249 MDMin: 185 10:38:15 -3333.459865 0.0168 MDMin: 186 10:38:15 -3333.459864 0.0237 MDMin: 187 10:38:16 -3333.459845 0.0356 MDMin: 188 10:38:16 -3333.459861 0.0317 MDMin: 189 10:38:17 -3333.459890 0.0162 MDMin: 190 10:38:17 -3333.459893 0.0196 MDMin: 191 10:38:18 -3333.459879 0.0311 MDMin: 192 10:38:18 -3333.459869 0.0386 MDMin: 193 10:38:19 -3333.459913 0.0179 MDMin: 194 10:38:20 -3333.459919 0.0181 MDMin: 195 10:38:20 -3333.459910 0.0275 MDMin: 196 10:38:21 -3333.459886 0.0413 MDMin: 197 10:38:22 -3333.459923 0.0268 MDMin: 198 10:38:22 -3333.459939 0.0258 MDMin: 199 10:38:23 -3333.459935 0.0304 MDMin: 200 10:38:23 -3333.459909 0.0412 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3333.455483 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4943070319932303 Migration Energy: 1.0002097030537698 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.0004606599272847, 1.495995698036495] [6, 1.0000300844899357, 1.4948214562077737] [7, 1.0002097030537698, 1.4943070319932303] [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: [1.0004606599272847, 1.0000300844899357] Fitting Results: (array([0.99943863, 0.12775315]), 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: [1.0000300844899357, 1.0002097030537698] Fitting Results: (array([ 1.0005152, -0.1047841]), 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: [1.0004606599272847, 1.0000300844899357, 1.0002097030537698] Fitting Results: (array([0.99992125, 0.06025596]), array([4.49533226e-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: [1.495995698036495, 1.4948214562077737] Fitting Results: (array([1.49320849, 0.34840142]), 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: [1.4948214562077737, 1.4943070319932303] Fitting Results: (array([1.49343211, 0.30009969]), 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: [1.495995698036495, 1.4948214562077737, 1.4943070319932303] Fitting Results: (array([1.49330873, 0.33438117]), array([1.93955484e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.000515196044228, 0.0005939415003552995] Vacancy Formation Energy: [1.4934321057700697, 0.000123371204458822] 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" 1.000515196044228 "source-unit" "eV" "source-std-uncert-value" 0.0005939415003552995 } "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" [ "hcp" ] } "host-a" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340053788068 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.4934321057700697 "source-unit" "eV" "source-std-uncert-value" 0.000123371204458822 } "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" [ "hcp" ] } "host-a" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340053788068 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.740000000002883 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9200000129640147 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340053788068 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]