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 Tersoff_LAMMPS_ByggmastarNagelAlbe_2019_FeO__MO_608695023236_000 bcc [2.8886456787586208] 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 17:16:51 -1037.540013 1.1711 MDMin: 1 17:16:51 -1037.732726 0.9202 MDMin: 2 17:16:52 -1037.910773 0.4149 MDMin: 3 17:16:52 -1037.968434 0.4854 MDMin: 4 17:16:53 -1037.981276 0.1770 MDMin: 5 17:16:54 -1037.985603 0.2427 MDMin: 6 17:16:55 -1037.987715 0.1822 MDMin: 7 17:16:55 -1037.988654 0.1728 MDMin: 8 17:16:57 -1037.988914 0.0658 MDMin: 9 17:16:57 -1037.989153 0.0827 MDMin: 10 17:16:58 -1037.989234 0.0791 MDMin: 11 17:16:59 -1037.989248 0.0297 MDMin: 12 17:17:00 -1037.989239 0.0281 MDMin: 13 17:17:01 -1037.989149 0.0463 MDMin: 14 17:17:02 -1037.989072 0.0591 MDMin: 15 17:17:03 -1037.989036 0.0609 MDMin: 16 17:17:04 -1037.988916 0.0829 MDMin: 17 17:17:05 -1037.988741 0.1274 MDMin: 18 17:17:05 -1037.988586 0.1897 MDMin: 19 17:17:06 -1037.988494 0.2461 MDMin: 20 17:17:07 -1037.988408 0.3139 MDMin: 21 17:17:08 -1037.988292 0.4232 MDMin: 22 17:17:09 -1037.988158 0.4561 MDMin: 23 17:17:10 -1037.988041 0.3043 MDMin: 24 17:17:11 -1037.987965 0.2971 MDMin: 25 17:17:14 -1037.987875 0.2600 MDMin: 26 17:17:15 -1037.987756 0.2138 MDMin: 27 17:17:18 -1037.987652 0.1783 MDMin: 28 17:17:20 -1037.987579 0.1557 MDMin: 29 17:17:21 -1037.987491 0.1300 MDMin: 30 17:17:23 -1037.987380 0.1013 MDMin: 31 17:17:26 -1037.987282 0.0888 MDMin: 32 17:17:28 -1037.987212 0.0689 MDMin: 33 17:17:29 -1037.987126 0.0552 MDMin: 34 17:17:30 -1037.987018 0.0843 MDMin: 35 17:17:31 -1037.986926 0.0888 MDMin: 36 17:17:33 -1037.986859 0.0549 MDMin: 37 17:17:35 -1037.986776 0.0531 MDMin: 38 17:17:35 -1037.986673 0.0692 MDMin: 39 17:17:37 -1037.986586 0.0861 MDMin: 40 17:17:38 -1037.986523 0.0488 MDMin: 41 17:17:39 -1037.986442 0.0516 MDMin: 42 17:17:41 -1037.986343 0.0636 MDMin: 43 17:17:43 -1037.986262 0.0788 MDMin: 44 17:17:44 -1037.986204 0.0422 MDMin: 45 17:17:46 -1037.986125 0.0474 MDMin: 46 17:17:47 -1037.986027 0.0596 MDMin: 47 17:17:48 -1037.985954 0.0666 MDMin: 48 17:17:50 -1037.985902 0.0321 MDMin: 49 17:17:50 -1037.985821 0.0404 MDMin: 50 17:17:51 -1037.985720 0.0559 MDMin: 51 17:17:52 -1037.985652 0.0535 MDMin: 52 17:17:53 -1037.985608 0.0262 MDMin: 53 17:17:54 -1037.985524 0.0261 MDMin: 54 17:17:56 -1037.985405 0.0471 MDMin: 55 17:17:57 -1037.985333 0.0553 MDMin: 56 17:17:58 -1037.985302 0.0254 MDMin: 57 17:18:00 -1037.985209 0.0251 MDMin: 58 17:18:01 -1037.985073 0.0329 MDMin: 59 17:18:02 -1037.984999 0.0425 MDMin: 60 17:18:03 -1037.984973 0.0242 MDMin: 61 17:18:04 -1037.984879 0.0238 MDMin: 62 17:18:05 -1037.984794 0.0332 MDMin: 63 17:18:06 -1037.984758 0.0233 MDMin: 64 17:18:07 -1037.984694 0.0230 MDMin: 65 17:18:08 -1037.984596 0.0218 MDMin: 66 17:18:10 -1037.984520 0.0281 MDMin: 67 17:18:11 -1037.984381 0.3049 MDMin: 68 17:18:12 -1037.984082 0.1722 MDMin: 69 17:18:13 -1037.983373 0.0579 MDMin: 70 17:18:14 -1037.982504 0.1359 MDMin: 71 17:18:15 -1037.981657 0.2324 MDMin: 72 17:18:16 -1037.980980 0.4424 MDMin: 73 17:18:17 -1037.980536 0.6044 MDMin: 74 17:18:18 -1037.980205 0.7366 MDMin: 75 17:18:19 -1037.979870 0.5743 MDMin: 76 17:18:20 -1037.979538 0.2788 MDMin: 77 17:18:21 -1037.979301 0.2348 MDMin: 78 17:18:22 -1037.979027 0.1653 MDMin: 79 17:18:22 -1037.978691 0.1098 MDMin: 80 17:18:23 -1037.978418 0.0792 MDMin: 81 17:18:24 -1037.978216 0.0632 MDMin: 82 17:18:26 -1037.977952 0.0459 MDMin: 83 17:18:27 -1037.977645 0.0543 MDMin: 84 17:18:27 -1037.977410 0.0649 MDMin: 85 17:18:28 -1037.977234 0.0366 MDMin: 86 17:18:28 -1037.977007 0.0477 MDMin: 87 17:18:29 -1037.976743 0.0607 MDMin: 88 17:18:30 -1037.976541 0.0731 MDMin: 89 17:18:31 -1037.976392 0.0404 MDMin: 90 17:18:31 -1037.976200 0.0485 MDMin: 91 17:18:32 -1037.975976 0.0604 MDMin: 92 17:18:33 -1037.975806 0.0706 MDMin: 93 17:18:34 -1037.975686 0.0366 MDMin: 94 17:18:35 -1037.975521 0.0437 MDMin: 95 17:18:35 -1037.975324 0.0574 MDMin: 96 17:18:36 -1037.975187 0.0615 MDMin: 97 17:18:37 -1037.975093 0.0279 MDMin: 98 17:18:37 -1037.974947 0.0356 MDMin: 99 17:18:38 -1037.974766 0.0525 MDMin: 100 17:18:39 -1037.974651 0.0527 MDMin: 101 17:18:39 -1037.974583 0.0227 MDMin: 102 17:18:40 -1037.974452 0.0222 MDMin: 103 17:18:41 -1037.974268 0.0410 MDMin: 104 17:18:42 -1037.974151 0.0598 MDMin: 105 17:18:43 -1037.974109 0.0211 MDMin: 106 17:18:43 -1037.973985 0.0207 MDMin: 107 17:18:44 -1037.973816 0.0354 MDMin: 108 17:18:45 -1037.973734 0.0399 MDMin: 109 17:18:46 -1037.973704 0.0198 MDMin: 110 17:18:47 -1037.973603 0.0210 MDMin: 111 17:18:47 -1037.973518 0.0303 MDMin: 112 17:18:48 -1037.973481 0.0191 MDMin: 113 17:18:49 -1037.973415 0.0189 MDMin: 114 17:18:49 -1037.973322 0.0186 MDMin: 115 17:18:50 -1037.973257 0.0279 MDMin: 116 17:18:51 -1037.973230 0.0182 MDMin: 117 17:18:52 -1037.973170 0.0180 MDMin: 118 17:18:52 -1037.973080 0.0176 MDMin: 119 17:18:53 -1037.972986 0.0283 MDMin: 120 17:18:54 -1037.972957 0.0173 MDMin: 121 17:18:55 -1037.972943 0.0171 MDMin: 122 17:18:56 -1037.972901 0.0169 MDMin: 123 17:18:57 -1037.972846 0.0167 MDMin: 124 17:18:58 -1037.972807 0.0270 MDMin: 125 17:18:58 -1037.972793 0.0164 MDMin: 126 17:18:59 -1037.972764 0.0163 MDMin: 127 17:19:00 -1037.972723 0.0161 MDMin: 128 17:19:01 -1037.972685 0.0277 MDMin: 129 17:19:02 -1037.972672 0.0158 MDMin: 130 17:19:03 -1037.972661 0.0157 MDMin: 131 17:19:03 -1037.972640 0.0156 MDMin: 132 17:19:04 -1037.972613 0.0163 MDMin: 133 17:19:05 -1037.972596 0.0269 MDMin: 134 17:19:06 -1037.972590 0.0153 MDMin: 135 17:19:06 -1037.972577 0.0153 MDMin: 136 17:19:07 -1037.972557 0.0152 MDMin: 137 17:19:08 -1037.972489 0.5564 MDMin: 138 17:19:09 -1037.972477 0.3244 MDMin: 139 17:19:09 -1037.972460 0.0838 MDMin: 140 17:19:10 -1037.972457 0.1897 MDMin: 141 17:19:11 -1037.972466 0.0729 MDMin: 142 17:19:12 -1037.972470 0.0408 MDMin: 143 17:19:13 -1037.972491 0.0686 MDMin: 144 17:19:13 -1037.972509 0.1170 MDMin: 145 17:19:14 -1037.972516 0.0654 MDMin: 146 17:19:15 -1037.972542 0.0203 MDMin: 147 17:19:16 -1037.972587 0.0380 MDMin: 148 17:19:17 -1037.972629 0.0201 MDMin: 149 17:19:17 -1037.972656 0.0215 MDMin: 150 17:19:18 -1037.972704 0.0211 MDMin: 151 17:19:19 -1037.972769 0.0229 MDMin: 152 17:19:20 -1037.972818 0.0234 MDMin: 153 17:19:21 -1037.972854 0.0204 MDMin: 154 17:19:22 -1037.972914 0.0202 MDMin: 155 17:19:23 -1037.972999 0.0208 MDMin: 156 17:19:23 -1037.973072 0.0273 MDMin: 157 17:19:24 -1037.973117 0.0196 MDMin: 158 17:19:25 -1037.973183 0.0195 MDMin: 159 17:19:26 -1037.973276 0.0208 MDMin: 160 17:19:27 -1037.973360 0.0286 MDMin: 161 17:19:28 -1037.973413 0.0195 MDMin: 162 17:19:28 -1037.973479 0.0202 MDMin: 163 17:19:29 -1037.973569 0.0222 MDMin: 164 17:19:30 -1037.973655 0.0296 MDMin: 165 17:19:31 -1037.973717 0.0242 MDMin: 166 17:19:32 -1037.973782 0.0258 MDMin: 167 17:19:33 -1037.973865 0.0281 MDMin: 168 17:19:34 -1037.973948 0.0319 MDMin: 169 17:19:35 -1037.974019 0.0342 MDMin: 170 17:19:35 -1037.974088 0.0380 MDMin: 171 17:19:36 -1037.974164 0.0433 MDMin: 172 17:19:37 -1037.974244 0.0506 MDMin: 173 17:19:38 -1037.974320 0.0599 MDMin: 174 17:19:39 -1037.974392 0.0718 MDMin: 175 17:19:40 -1037.974466 0.0886 MDMin: 176 17:19:40 -1037.974542 0.1131 MDMin: 177 17:19:41 -1037.974618 0.1490 MDMin: 178 17:19:43 -1037.974692 0.2013 MDMin: 179 17:19:44 -1037.974766 0.2788 MDMin: 180 17:19:45 -1037.974841 0.3922 MDMin: 181 17:19:45 -1037.974917 0.5354 MDMin: 182 17:19:46 -1037.974992 0.6394 MDMin: 183 17:19:47 -1037.975064 0.3576 MDMin: 184 17:19:48 -1037.975119 0.2946 MDMin: 185 17:19:49 -1037.975177 0.2182 MDMin: 186 17:19:50 -1037.975247 0.1712 MDMin: 187 17:19:51 -1037.975313 0.1281 MDMin: 188 17:19:52 -1037.975362 0.1101 MDMin: 189 17:19:53 -1037.975415 0.0888 MDMin: 190 17:19:53 -1037.975481 0.0830 MDMin: 191 17:19:54 -1037.975542 0.1021 MDMin: 192 17:19:55 -1037.975586 0.0624 MDMin: 193 17:19:55 -1037.975635 0.0560 MDMin: 194 17:19:56 -1037.975696 0.0856 MDMin: 195 17:19:57 -1037.975750 0.0870 MDMin: 196 17:19:58 -1037.975789 0.0558 MDMin: 197 17:19:58 -1037.975834 0.0507 MDMin: 198 17:19:59 -1037.975891 0.0805 MDMin: 199 17:19:59 -1037.975938 0.0744 MDMin: 200 17:20:00 -1037.975970 0.0352 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1038.165174 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5671905403110031 Migration Energy: 0.7535261321334019 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:20:03 -1798.058934 1.1732 MDMin: 1 17:20:04 -1798.251968 0.9211 MDMin: 2 17:20:05 -1798.428261 0.4122 MDMin: 3 17:20:06 -1798.485859 0.4961 MDMin: 4 17:20:07 -1798.498309 0.1744 MDMin: 5 17:20:08 -1798.502820 0.1893 MDMin: 6 17:20:09 -1798.504470 0.2006 MDMin: 7 17:20:10 -1798.504894 0.0454 MDMin: 8 17:20:11 -1798.505439 0.0823 MDMin: 9 17:20:12 -1798.505710 0.1109 MDMin: 10 17:20:13 -1798.505776 0.0285 MDMin: 11 17:20:14 -1798.505852 0.0395 MDMin: 12 17:20:14 -1798.505875 0.0669 MDMin: 13 17:20:15 -1798.505839 0.0945 MDMin: 14 17:20:16 -1798.505813 0.1115 MDMin: 15 17:20:17 -1798.505749 0.1552 MDMin: 16 17:20:18 -1798.505638 0.2474 MDMin: 17 17:20:19 -1798.505513 0.3929 MDMin: 18 17:20:20 -1798.505421 0.5300 MDMin: 19 17:20:21 -1798.505353 0.4926 MDMin: 20 17:20:22 -1798.505277 0.3732 MDMin: 21 17:20:23 -1798.505189 0.2975 MDMin: 22 17:20:24 -1798.505109 0.2409 MDMin: 23 17:20:25 -1798.505042 0.2060 MDMin: 24 17:20:26 -1798.504963 0.1683 MDMin: 25 17:20:27 -1798.504873 0.1341 MDMin: 26 17:20:28 -1798.504797 0.1113 MDMin: 27 17:20:28 -1798.504731 0.0947 MDMin: 28 17:20:29 -1798.504651 0.0770 MDMin: 29 17:20:30 -1798.504561 0.0702 MDMin: 30 17:20:32 -1798.504487 0.0631 MDMin: 31 17:20:33 -1798.504422 0.0474 MDMin: 32 17:20:34 -1798.504345 0.0535 MDMin: 33 17:20:35 -1798.504259 0.0636 MDMin: 34 17:20:36 -1798.504187 0.0673 MDMin: 35 17:20:36 -1798.504125 0.0466 MDMin: 36 17:20:37 -1798.504051 0.0549 MDMin: 37 17:20:38 -1798.503969 0.0638 MDMin: 38 17:20:39 -1798.503901 0.0677 MDMin: 39 17:20:40 -1798.503842 0.0454 MDMin: 40 17:20:41 -1798.503772 0.0537 MDMin: 41 17:20:42 -1798.503694 0.0619 MDMin: 42 17:20:43 -1798.503629 0.0646 MDMin: 43 17:20:43 -1798.503574 0.0422 MDMin: 44 17:20:44 -1798.503507 0.0509 MDMin: 45 17:20:44 -1798.503432 0.0585 MDMin: 46 17:20:45 -1798.503371 0.0586 MDMin: 47 17:20:46 -1798.503319 0.0376 MDMin: 48 17:20:47 -1798.503255 0.0470 MDMin: 49 17:20:48 -1798.503183 0.0540 MDMin: 50 17:20:49 -1798.503127 0.0504 MDMin: 51 17:20:51 -1798.503078 0.0326 MDMin: 52 17:20:51 -1798.503016 0.0425 MDMin: 53 17:20:52 -1798.502948 0.0486 MDMin: 54 17:20:53 -1798.502896 0.0416 MDMin: 55 17:20:54 -1798.502849 0.0267 MDMin: 56 17:20:54 -1798.502789 0.0358 MDMin: 57 17:20:55 -1798.502724 0.0419 MDMin: 58 17:20:55 -1798.502676 0.0325 MDMin: 59 17:20:56 -1798.502632 0.0218 MDMin: 60 17:20:57 -1798.502572 0.0280 MDMin: 61 17:20:58 -1798.502510 0.0349 MDMin: 62 17:20:59 -1798.502466 0.0245 MDMin: 63 17:21:00 -1798.502093 0.3846 MDMin: 64 17:21:00 -1798.501767 0.2209 MDMin: 65 17:21:01 -1798.501043 0.0744 MDMin: 66 17:21:02 -1798.500208 0.1483 MDMin: 67 17:21:03 -1798.499627 0.2162 MDMin: 68 17:21:04 -1798.499310 0.2932 MDMin: 69 17:21:05 -1798.498929 0.4137 MDMin: 70 17:21:06 -1798.498442 0.6102 MDMin: 71 17:21:07 -1798.497955 0.7480 MDMin: 72 17:21:08 -1798.497575 0.4076 MDMin: 73 17:21:09 -1798.497373 0.3215 MDMin: 74 17:21:10 -1798.497008 0.1827 MDMin: 75 17:21:11 -1798.496505 0.0963 MDMin: 76 17:21:13 -1798.496252 0.0809 MDMin: 77 17:21:14 -1798.496120 0.0610 MDMin: 78 17:21:15 -1798.495771 0.0398 MDMin: 79 17:21:16 -1798.495243 0.0347 MDMin: 80 17:21:17 -1798.494667 0.1322 MDMin: 81 17:21:18 -1798.494448 0.0947 MDMin: 82 17:21:20 -1798.494369 0.0396 MDMin: 83 17:21:21 -1798.494109 0.0535 MDMin: 84 17:21:21 -1798.493840 0.0680 MDMin: 85 17:21:22 -1798.493683 0.0420 MDMin: 86 17:21:23 -1798.493565 0.0254 MDMin: 87 17:21:25 -1798.493383 0.0335 MDMin: 88 17:21:26 -1798.493175 0.0471 MDMin: 89 17:21:27 -1798.493051 0.0398 MDMin: 90 17:21:28 -1798.492962 0.0252 MDMin: 91 17:21:29 -1798.492805 0.0251 MDMin: 92 17:21:30 -1798.492604 0.0431 MDMin: 93 17:21:30 -1798.492490 0.0434 MDMin: 94 17:21:31 -1798.492435 0.0235 MDMin: 95 17:21:32 -1798.492293 0.0227 MDMin: 96 17:21:33 -1798.492071 0.0218 MDMin: 97 17:21:34 -1798.491802 0.0476 MDMin: 98 17:21:34 -1798.491725 0.0358 MDMin: 99 17:21:35 -1798.491696 0.0205 MDMin: 100 17:21:36 -1798.491594 0.0219 MDMin: 101 17:21:37 -1798.491522 0.0221 MDMin: 102 17:21:38 -1798.491481 0.0197 MDMin: 103 17:21:38 -1798.491414 0.0195 MDMin: 104 17:21:40 -1798.491327 0.0192 MDMin: 105 17:21:41 -1798.491271 0.0199 MDMin: 106 17:21:41 -1798.491244 0.0189 MDMin: 107 17:21:42 -1798.491187 0.0187 MDMin: 108 17:21:43 -1798.491104 0.0183 MDMin: 109 17:21:44 -1798.491032 0.0252 MDMin: 110 17:21:45 -1798.491010 0.0180 MDMin: 111 17:21:45 -1798.490983 0.0178 MDMin: 112 17:21:46 -1798.490939 0.0176 MDMin: 113 17:21:47 -1798.490892 0.0188 MDMin: 114 17:21:48 -1798.490869 0.0173 MDMin: 115 17:21:49 -1798.490857 0.0172 MDMin: 116 17:21:50 -1798.490829 0.0171 MDMin: 117 17:21:51 -1798.490790 0.0168 MDMin: 118 17:21:52 -1798.490754 0.0243 MDMin: 119 17:21:53 -1798.490742 0.0191 MDMin: 120 17:21:54 -1798.490737 0.0165 MDMin: 121 17:21:55 -1798.490722 0.0164 MDMin: 122 17:21:56 -1798.490705 0.0162 MDMin: 123 17:21:58 -1798.490695 0.0220 MDMin: 124 17:21:59 -1798.490691 0.0161 MDMin: 125 17:22:00 -1798.490683 0.0160 MDMin: 126 17:22:01 -1798.490674 0.0159 MDMin: 127 17:22:02 -1798.490622 0.5569 MDMin: 128 17:22:03 -1798.490612 0.3126 MDMin: 129 17:22:05 -1798.490599 0.0775 MDMin: 130 17:22:06 -1798.490604 0.1745 MDMin: 131 17:22:08 -1798.490613 0.0592 MDMin: 132 17:22:09 -1798.490620 0.0599 MDMin: 133 17:22:10 -1798.490645 0.0467 MDMin: 134 17:22:10 -1798.490711 0.0239 MDMin: 135 17:22:11 -1798.490799 0.0772 MDMin: 136 17:22:12 -1798.490815 0.0208 MDMin: 137 17:22:13 -1798.490891 0.0354 MDMin: 138 17:22:15 -1798.490922 0.0199 MDMin: 139 17:22:16 -1798.490990 0.0197 MDMin: 140 17:22:17 -1798.491096 0.0193 MDMin: 141 17:22:18 -1798.491183 0.0363 MDMin: 142 17:22:19 -1798.491218 0.0190 MDMin: 143 17:22:20 -1798.491287 0.0195 MDMin: 144 17:22:21 -1798.491399 0.0207 MDMin: 145 17:22:21 -1798.491517 0.0313 MDMin: 146 17:22:22 -1798.491577 0.0234 MDMin: 147 17:22:22 -1798.491624 0.0243 MDMin: 148 17:22:23 -1798.491711 0.0262 MDMin: 149 17:22:24 -1798.491832 0.0296 MDMin: 150 17:22:25 -1798.491936 0.0435 MDMin: 151 17:22:25 -1798.491996 0.0366 MDMin: 152 17:22:26 -1798.492063 0.0406 MDMin: 153 17:22:27 -1798.492157 0.0478 MDMin: 154 17:22:28 -1798.492261 0.0588 MDMin: 155 17:22:29 -1798.492344 0.0717 MDMin: 156 17:22:30 -1798.492415 0.0869 MDMin: 157 17:22:31 -1798.492497 0.1113 MDMin: 158 17:22:32 -1798.492591 0.1522 MDMin: 159 17:22:33 -1798.492682 0.2145 MDMin: 160 17:22:34 -1798.492767 0.3019 MDMin: 161 17:22:35 -1798.492851 0.4221 MDMin: 162 17:22:37 -1798.492939 0.5601 MDMin: 163 17:22:38 -1798.493030 0.5935 MDMin: 164 17:22:39 -1798.493112 0.2116 MDMin: 165 17:22:40 -1798.493168 0.2453 MDMin: 166 17:22:42 -1798.493247 0.1735 MDMin: 167 17:22:43 -1798.493349 0.1330 MDMin: 168 17:22:44 -1798.493423 0.1135 MDMin: 169 17:22:45 -1798.493471 0.0887 MDMin: 170 17:22:46 -1798.493550 0.0758 MDMin: 171 17:22:48 -1798.493657 0.0904 MDMin: 172 17:22:49 -1798.493735 0.1157 MDMin: 173 17:22:50 -1798.493776 0.0550 MDMin: 174 17:22:51 -1798.493852 0.0474 MDMin: 175 17:22:53 -1798.493965 0.0656 MDMin: 176 17:22:54 -1798.494055 0.1253 MDMin: 177 17:22:55 -1798.494088 0.0415 MDMin: 178 17:22:56 -1798.494165 0.0410 MDMin: 179 17:22:57 -1798.494290 0.0386 MDMin: 180 17:22:58 -1798.494446 0.1481 MDMin: 181 17:22:59 -1798.494489 0.0729 MDMin: 182 17:23:00 -1798.494510 0.0314 MDMin: 183 17:23:02 -1798.494580 0.0418 MDMin: 184 17:23:03 -1798.494655 0.0660 MDMin: 185 17:23:04 -1798.494692 0.0285 MDMin: 186 17:23:05 -1798.494733 0.0273 MDMin: 187 17:23:06 -1798.494800 0.0269 MDMin: 188 17:23:06 -1798.494872 0.0433 MDMin: 189 17:23:07 -1798.494905 0.0263 MDMin: 190 17:23:08 -1798.494940 0.0261 MDMin: 191 17:23:09 -1798.494998 0.0258 MDMin: 192 17:23:09 -1798.495062 0.0292 MDMin: 193 17:23:10 -1798.495094 0.0253 MDMin: 194 17:23:11 -1798.495120 0.0251 MDMin: 195 17:23:12 -1798.495170 0.0248 MDMin: 196 17:23:13 -1798.495237 0.0248 MDMin: 197 17:23:13 -1798.495279 0.0318 MDMin: 198 17:23:14 -1798.495298 0.0241 MDMin: 199 17:23:15 -1798.495344 0.0238 MDMin: 200 17:23:16 -1798.495417 0.0234 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1798.687581 Iterations: 14 Function evaluations: 28 Formation Energy: 1.56589505333136 Migration Energy: 0.7482067912133061 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:23:20 -2859.438326 1.1744 MDMin: 1 17:23:21 -2859.631734 0.9219 MDMin: 2 17:23:22 -2859.807887 0.4125 MDMin: 3 17:23:24 -2859.865658 0.4981 MDMin: 4 17:23:25 -2859.878150 0.1754 MDMin: 5 17:23:27 -2859.882646 0.1882 MDMin: 6 17:23:28 -2859.884315 0.1990 MDMin: 7 17:23:29 -2859.884752 0.0458 MDMin: 8 17:23:30 -2859.885306 0.0828 MDMin: 9 17:23:31 -2859.885593 0.1102 MDMin: 10 17:23:32 -2859.885669 0.0310 MDMin: 11 17:23:32 -2859.885757 0.0400 MDMin: 12 17:23:33 -2859.885803 0.0676 MDMin: 13 17:23:35 -2859.885783 0.0965 MDMin: 14 17:23:35 -2859.885763 0.1157 MDMin: 15 17:23:36 -2859.885713 0.1614 MDMin: 16 17:23:37 -2859.885624 0.2559 MDMin: 17 17:23:38 -2859.885522 0.3987 MDMin: 18 17:23:39 -2859.885443 0.5333 MDMin: 19 17:23:41 -2859.885378 0.5204 MDMin: 20 17:23:41 -2859.885303 0.3702 MDMin: 21 17:23:42 -2859.885224 0.2998 MDMin: 22 17:23:43 -2859.885154 0.2417 MDMin: 23 17:23:44 -2859.885087 0.2012 MDMin: 24 17:23:45 -2859.885009 0.1603 MDMin: 25 17:23:46 -2859.884929 0.1289 MDMin: 26 17:23:46 -2859.884862 0.1083 MDMin: 27 17:23:47 -2859.884793 0.0907 MDMin: 28 17:23:48 -2859.884712 0.0732 MDMin: 29 17:23:49 -2859.884632 0.0607 MDMin: 30 17:23:49 -2859.884567 0.0506 MDMin: 31 17:23:50 -2859.884498 0.0425 MDMin: 32 17:23:52 -2859.884417 0.0544 MDMin: 33 17:23:53 -2859.884340 0.0568 MDMin: 34 17:23:54 -2859.884275 0.0479 MDMin: 35 17:23:55 -2859.884208 0.0425 MDMin: 36 17:23:56 -2859.884131 0.0575 MDMin: 37 17:23:57 -2859.884056 0.0588 MDMin: 38 17:23:58 -2859.883993 0.0510 MDMin: 39 17:23:58 -2859.883929 0.0448 MDMin: 40 17:23:59 -2859.883855 0.0589 MDMin: 41 17:24:00 -2859.883785 0.0589 MDMin: 42 17:24:01 -2859.883724 0.0517 MDMin: 43 17:24:02 -2859.883662 0.0455 MDMin: 44 17:24:04 -2859.883592 0.0583 MDMin: 45 17:24:05 -2859.883526 0.0571 MDMin: 46 17:24:06 -2859.883468 0.0502 MDMin: 47 17:24:07 -2859.883408 0.0446 MDMin: 48 17:24:08 -2859.883342 0.0563 MDMin: 49 17:24:08 -2859.883280 0.0537 MDMin: 50 17:24:09 -2859.883224 0.0469 MDMin: 51 17:24:10 -2859.883167 0.0424 MDMin: 52 17:24:10 -2859.883104 0.0527 MDMin: 53 17:24:11 -2859.883046 0.0490 MDMin: 54 17:24:12 -2859.882993 0.0423 MDMin: 55 17:24:13 -2859.882938 0.0390 MDMin: 56 17:24:14 -2859.882879 0.0480 MDMin: 57 17:24:15 -2859.882824 0.0433 MDMin: 58 17:24:16 -2859.882774 0.0368 MDMin: 59 17:24:17 -2859.882720 0.0350 MDMin: 60 17:24:18 -2859.882343 0.3918 MDMin: 61 17:24:18 -2859.882046 0.2188 MDMin: 62 17:24:20 -2859.881419 0.0855 MDMin: 63 17:24:20 -2859.880799 0.1248 MDMin: 64 17:24:21 -2859.880472 0.1446 MDMin: 65 17:24:22 -2859.880152 0.1981 MDMin: 66 17:24:23 -2859.879688 0.3049 MDMin: 67 17:24:23 -2859.879179 0.4785 MDMin: 68 17:24:25 -2859.878751 0.6584 MDMin: 69 17:24:26 -2859.878405 0.7381 MDMin: 70 17:24:26 -2859.878076 0.4439 MDMin: 71 17:24:27 -2859.877787 0.2784 MDMin: 72 17:24:28 -2859.877517 0.2004 MDMin: 73 17:24:29 -2859.877220 0.1380 MDMin: 74 17:24:31 -2859.876930 0.0981 MDMin: 75 17:24:32 -2859.876688 0.0738 MDMin: 76 17:24:33 -2859.876443 0.0551 MDMin: 77 17:24:33 -2859.876169 0.0495 MDMin: 78 17:24:34 -2859.875919 0.0490 MDMin: 79 17:24:35 -2859.875711 0.0401 MDMin: 80 17:24:36 -2859.875492 0.0367 MDMin: 81 17:24:37 -2859.875253 0.0514 MDMin: 82 17:24:37 -2859.875040 0.0470 MDMin: 83 17:24:38 -2859.874862 0.0396 MDMin: 84 17:24:39 -2859.874672 0.0366 MDMin: 85 17:24:40 -2859.874467 0.0507 MDMin: 86 17:24:40 -2859.874289 0.0443 MDMin: 87 17:24:41 -2859.874139 0.0361 MDMin: 88 17:24:42 -2859.873976 0.0340 MDMin: 89 17:24:43 -2859.873803 0.0471 MDMin: 90 17:24:44 -2859.873657 0.0395 MDMin: 91 17:24:45 -2859.873531 0.0312 MDMin: 92 17:24:46 -2859.873390 0.0308 MDMin: 93 17:24:47 -2859.873243 0.0432 MDMin: 94 17:24:48 -2859.873125 0.0341 MDMin: 95 17:24:50 -2859.873021 0.0260 MDMin: 96 17:24:51 -2859.872897 0.0281 MDMin: 97 17:24:52 -2859.872771 0.0401 MDMin: 98 17:24:53 -2859.872677 0.0291 MDMin: 99 17:24:54 -2859.872592 0.0223 MDMin: 100 17:24:54 -2859.872483 0.0253 MDMin: 101 17:24:56 -2859.872373 0.0374 MDMin: 102 17:24:57 -2859.872299 0.0244 MDMin: 103 17:24:58 -2859.872230 0.0210 MDMin: 104 17:24:59 -2859.872134 0.0215 MDMin: 105 17:25:00 -2859.872039 0.0333 MDMin: 106 17:25:01 -2859.871979 0.0205 MDMin: 107 17:25:03 -2859.871923 0.0200 MDMin: 108 17:25:03 -2859.871842 0.0198 MDMin: 109 17:25:04 -2859.871759 0.0289 MDMin: 110 17:25:05 -2859.871710 0.0193 MDMin: 111 17:25:06 -2859.871667 0.0192 MDMin: 112 17:25:07 -2859.871601 0.0190 MDMin: 113 17:25:08 -2859.871528 0.0250 MDMin: 114 17:25:08 -2859.871486 0.0199 MDMin: 115 17:25:09 -2859.871455 0.0185 MDMin: 116 17:25:11 -2859.871404 0.0183 MDMin: 117 17:25:11 -2859.871338 0.0207 MDMin: 118 17:25:12 -2859.871297 0.0253 MDMin: 119 17:25:13 -2859.871278 0.0178 MDMin: 120 17:25:14 -2859.871237 0.0177 MDMin: 121 17:25:15 -2859.871179 0.0174 MDMin: 122 17:25:16 -2859.871131 0.0312 MDMin: 123 17:25:18 -2859.871116 0.0171 MDMin: 124 17:25:18 -2859.871095 0.0170 MDMin: 125 17:25:19 -2859.871062 0.0169 MDMin: 126 17:25:19 -2859.871034 0.0243 MDMin: 127 17:25:21 -2859.871022 0.0167 MDMin: 128 17:25:22 -2859.871010 0.0166 MDMin: 129 17:25:23 -2859.870990 0.0165 MDMin: 130 17:25:23 -2859.870970 0.0204 MDMin: 131 17:25:24 -2859.870959 0.0176 MDMin: 132 17:25:25 -2859.870953 0.0163 MDMin: 133 17:25:26 -2859.870908 0.5381 MDMin: 134 17:25:27 -2859.870884 0.2928 MDMin: 135 17:25:28 -2859.870840 0.0766 MDMin: 136 17:25:29 -2859.870808 0.1667 MDMin: 137 17:25:30 -2859.870805 0.0813 MDMin: 138 17:25:31 -2859.870806 0.0468 MDMin: 139 17:25:32 -2859.870818 0.0712 MDMin: 140 17:25:33 -2859.870835 0.0314 MDMin: 141 17:25:33 -2859.870850 0.0252 MDMin: 142 17:25:34 -2859.870873 0.0212 MDMin: 143 17:25:35 -2859.870908 0.0252 MDMin: 144 17:25:36 -2859.870940 0.0250 MDMin: 145 17:25:37 -2859.870968 0.0206 MDMin: 146 17:25:38 -2859.871008 0.0203 MDMin: 147 17:25:39 -2859.871063 0.0226 MDMin: 148 17:25:40 -2859.871111 0.0237 MDMin: 149 17:25:41 -2859.871147 0.0197 MDMin: 150 17:25:42 -2859.871201 0.0196 MDMin: 151 17:25:42 -2859.871273 0.0214 MDMin: 152 17:25:43 -2859.871336 0.0255 MDMin: 153 17:25:44 -2859.871380 0.0190 MDMin: 154 17:25:45 -2859.871440 0.0194 MDMin: 155 17:25:45 -2859.871521 0.0216 MDMin: 156 17:25:46 -2859.871597 0.0291 MDMin: 157 17:25:47 -2859.871651 0.0222 MDMin: 158 17:25:48 -2859.871713 0.0232 MDMin: 159 17:25:48 -2859.871794 0.0249 MDMin: 160 17:25:49 -2859.871878 0.0337 MDMin: 161 17:25:50 -2859.871945 0.0296 MDMin: 162 17:25:50 -2859.872010 0.0313 MDMin: 163 17:25:52 -2859.872090 0.0348 MDMin: 164 17:25:53 -2859.872178 0.0412 MDMin: 165 17:25:54 -2859.872256 0.0454 MDMin: 166 17:25:55 -2859.872326 0.0522 MDMin: 167 17:25:56 -2859.872405 0.0621 MDMin: 168 17:25:58 -2859.872490 0.0769 MDMin: 169 17:25:58 -2859.872573 0.0974 MDMin: 170 17:25:59 -2859.872652 0.1255 MDMin: 171 17:26:00 -2859.872732 0.1674 MDMin: 172 17:26:01 -2859.872817 0.2338 MDMin: 173 17:26:03 -2859.872904 0.3346 MDMin: 174 17:26:04 -2859.872990 0.4687 MDMin: 175 17:26:04 -2859.873075 0.5938 MDMin: 176 17:26:05 -2859.873158 0.5057 MDMin: 177 17:26:06 -2859.873232 0.2459 MDMin: 178 17:26:07 -2859.873291 0.2311 MDMin: 179 17:26:08 -2859.873367 0.1647 MDMin: 180 17:26:09 -2859.873454 0.1306 MDMin: 181 17:26:10 -2859.873521 0.1009 MDMin: 182 17:26:11 -2859.873576 0.0876 MDMin: 183 17:26:12 -2859.873651 0.0707 MDMin: 184 17:26:13 -2859.873737 0.0918 MDMin: 185 17:26:14 -2859.873801 0.0806 MDMin: 186 17:26:15 -2859.873852 0.0525 MDMin: 187 17:26:16 -2859.873922 0.0543 MDMin: 188 17:26:17 -2859.874006 0.0818 MDMin: 189 17:26:18 -2859.874067 0.0763 MDMin: 190 17:26:19 -2859.874113 0.0402 MDMin: 191 17:26:20 -2859.874179 0.0454 MDMin: 192 17:26:20 -2859.874261 0.0729 MDMin: 193 17:26:21 -2859.874319 0.0657 MDMin: 194 17:26:22 -2859.874357 0.0365 MDMin: 195 17:26:23 -2859.874422 0.0348 MDMin: 196 17:26:24 -2859.874510 0.0643 MDMin: 197 17:26:25 -2859.874565 0.0591 MDMin: 198 17:26:26 -2859.874592 0.0283 MDMin: 199 17:26:27 -2859.874661 0.0280 MDMin: 200 17:26:28 -2859.874774 0.0275 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2860.067438 Iterations: 15 Function evaluations: 31 Formation Energy: 1.5653238051963854 Migration Energy: 0.7481031099910069 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7535261321334019, 1.5671905403110031] [6, 0.7482067912133061, 1.56589505333136] [7, 0.7481031099910069, 1.5653238051963854] [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: [0.7535261321334019, 0.7482067912133061] Fitting Results: (array([0.7409 , 1.57826599]), 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: [0.7482067912133061, 0.7481031099910069] Fitting Results: (array([0.74792677, 0.06048452]), 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: [0.7535261321334019, 0.7482067912133061, 0.7481031099910069] Fitting Results: (array([0.74405009, 1.13770868]), array([1.91511665e-06]), 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: [1.5671905403110031, 1.56589505333136] Fitting Results: (array([1.56411554, 0.38437526]), 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: [1.56589505333136, 1.5653238051963854] Fitting Results: (array([1.56435223, 0.33324907]), 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: [1.5671905403110031, 1.56589505333136, 1.5653238051963854] Fitting Results: (array([1.56422165, 0.36953517]), array([2.17301924e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7479267702743406, 0.003876683886264609] Vacancy Formation Energy: [1.5643522335652478, 0.00013058538048005275] 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" 0.7479267702743406 "source-unit" "eV" "source-std-uncert-value" 0.003876683886264609 } "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" 2.8886456787586208 "source-unit" "angstrom" } "host-b" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "host-c" { "source-value" 2.8886456787586208 "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" 1.5643522335652478 "source-unit" "eV" "source-std-uncert-value" 0.00013058538048005275 } "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" 2.8886456787586208 "source-unit" "angstrom" } "host-b" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "host-c" { "source-value" 2.8886456787586208 "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" -8.35731639345736 "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" 2.8886456787586208 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8886456787586208 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8886456787586208 "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" ] } } ]