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_MuellerErhartAlbe_2007_Fe__MO_137964310702_004 bcc [2.860195450484753] 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 17:16:50 -1062.890779 1.1574 MDMin: 1 17:16:50 -1063.027469 0.9012 MDMin: 2 17:16:51 -1063.168955 0.5843 MDMin: 3 17:16:51 -1063.241505 0.3106 MDMin: 4 17:16:51 -1063.256648 0.3130 MDMin: 5 17:16:52 -1063.259615 0.1854 MDMin: 6 17:16:53 -1063.264419 0.1029 MDMin: 7 17:16:54 -1063.266511 0.0681 MDMin: 8 17:16:55 -1063.267907 0.2755 MDMin: 9 17:16:56 -1063.268482 0.1419 MDMin: 10 17:16:57 -1063.269260 0.1138 MDMin: 11 17:16:58 -1063.269505 0.1056 MDMin: 12 17:16:59 -1063.269635 0.1103 MDMin: 13 17:17:00 -1063.269852 0.1664 MDMin: 14 17:17:01 -1063.270059 0.2510 MDMin: 15 17:17:02 -1063.270176 0.3223 MDMin: 16 17:17:03 -1063.270220 0.3493 MDMin: 17 17:17:04 -1063.270257 0.3680 MDMin: 18 17:17:07 -1063.270307 0.3678 MDMin: 19 17:17:09 -1063.270356 0.3385 MDMin: 20 17:17:11 -1063.270382 0.3079 MDMin: 21 17:17:14 -1063.270399 0.2833 MDMin: 22 17:17:17 -1063.270427 0.2320 MDMin: 23 17:17:19 -1063.270461 0.1627 MDMin: 24 17:17:21 -1063.270479 0.1330 MDMin: 25 17:17:24 -1063.270486 0.1220 MDMin: 26 17:17:25 -1063.270508 0.0778 MDMin: 27 17:17:28 -1063.270535 0.0384 MDMin: 28 17:17:29 -1063.270549 0.0448 MDMin: 29 17:17:30 -1063.270554 0.0281 MDMin: 30 17:17:32 -1063.270570 0.0272 MDMin: 31 17:17:33 -1063.270591 0.0256 MDMin: 32 17:17:35 -1063.270609 0.0470 MDMin: 33 17:17:37 -1063.270615 0.0224 MDMin: 34 17:17:39 -1063.270623 0.0211 MDMin: 35 17:17:40 -1063.270636 0.0186 MDMin: 36 17:17:42 -1063.270650 0.0301 MDMin: 37 17:17:43 -1063.270657 0.0210 MDMin: 38 17:17:44 -1063.270661 0.0215 MDMin: 39 17:17:46 -1063.270671 0.0223 MDMin: 40 17:17:48 -1063.270686 0.0233 MDMin: 41 17:17:50 -1063.270532 0.2931 MDMin: 42 17:17:51 -1063.270505 0.2167 MDMin: 43 17:17:53 -1063.270491 0.1336 MDMin: 44 17:17:55 -1063.270548 0.1698 MDMin: 45 17:17:56 -1063.270625 0.1962 MDMin: 46 17:17:57 -1063.270682 0.2142 MDMin: 47 17:17:58 -1063.270822 0.2319 MDMin: 48 17:17:59 -1063.271022 0.3780 MDMin: 49 17:18:00 -1063.271118 0.2338 MDMin: 50 17:18:01 -1063.271324 0.0796 MDMin: 51 17:18:02 -1063.271513 0.1038 MDMin: 52 17:18:03 -1063.271569 0.0306 MDMin: 53 17:18:04 -1063.271793 0.0525 MDMin: 54 17:18:05 -1063.271898 0.0333 MDMin: 55 17:18:07 -1063.272031 0.0357 MDMin: 56 17:18:08 -1063.272249 0.0398 MDMin: 57 17:18:09 -1063.272490 0.0464 MDMin: 58 17:18:10 -1063.272637 0.0513 MDMin: 59 17:18:11 -1063.272754 0.0571 MDMin: 60 17:18:13 -1063.272936 0.0679 MDMin: 61 17:18:14 -1063.273171 0.0883 MDMin: 62 17:18:15 -1063.273388 0.1144 MDMin: 63 17:18:16 -1063.273545 0.1433 MDMin: 64 17:18:17 -1063.273692 0.1768 MDMin: 65 17:18:18 -1063.273872 0.2297 MDMin: 66 17:18:18 -1063.274077 0.2924 MDMin: 67 17:18:19 -1063.274270 0.3388 MDMin: 68 17:18:20 -1063.274431 0.3431 MDMin: 69 17:18:20 -1063.274582 0.3275 MDMin: 70 17:18:20 -1063.274753 0.2942 MDMin: 71 17:18:21 -1063.274935 0.2688 MDMin: 72 17:18:22 -1063.275100 0.2492 MDMin: 73 17:18:23 -1063.275251 0.2343 MDMin: 74 17:18:25 -1063.275415 0.2137 MDMin: 75 17:18:26 -1063.275592 0.1920 MDMin: 76 17:18:28 -1063.275758 0.1698 MDMin: 77 17:18:28 -1063.275905 0.1520 MDMin: 78 17:18:29 -1063.276062 0.1326 MDMin: 79 17:18:30 -1063.276236 0.1136 MDMin: 80 17:18:31 -1063.276400 0.0767 MDMin: 81 17:18:32 -1063.276543 0.0655 MDMin: 82 17:18:33 -1063.276692 0.0598 MDMin: 83 17:18:34 -1063.276861 0.0534 MDMin: 84 17:18:34 -1063.277023 0.0480 MDMin: 85 17:18:35 -1063.277159 0.0503 MDMin: 86 17:18:36 -1063.277301 0.0447 MDMin: 87 17:18:37 -1063.277463 0.0465 MDMin: 88 17:18:38 -1063.277620 0.0446 MDMin: 89 17:18:39 -1063.277748 0.0434 MDMin: 90 17:18:40 -1063.277881 0.0425 MDMin: 91 17:18:40 -1063.278039 0.0405 MDMin: 92 17:18:41 -1063.278192 0.0387 MDMin: 93 17:18:42 -1063.278309 0.0369 MDMin: 94 17:18:43 -1063.278435 0.0351 MDMin: 95 17:18:44 -1063.278594 0.0325 MDMin: 96 17:18:44 -1063.278742 0.0303 MDMin: 97 17:18:45 -1063.278846 0.0286 MDMin: 98 17:18:46 -1063.278970 0.0268 MDMin: 99 17:18:47 -1063.279133 0.0243 MDMin: 100 17:18:48 -1063.279277 0.0238 MDMin: 101 17:18:49 -1063.279366 0.0236 MDMin: 102 17:18:49 -1063.279492 0.0233 MDMin: 103 17:18:50 -1063.279667 0.0230 MDMin: 104 17:18:51 -1063.279810 0.0227 MDMin: 105 17:18:51 -1063.279884 0.0225 MDMin: 106 17:18:52 -1063.280014 0.0222 MDMin: 107 17:18:53 -1063.280207 0.0218 MDMin: 108 17:18:54 -1063.280379 0.0215 MDMin: 109 17:18:54 -1063.280445 0.0213 MDMin: 110 17:18:55 -1063.280560 0.0211 MDMin: 111 17:18:57 -1063.280739 0.0207 MDMin: 112 17:18:58 -1063.280922 0.0204 MDMin: 113 17:18:58 -1063.281001 0.0202 MDMin: 114 17:18:59 -1063.281070 0.0201 MDMin: 115 17:19:00 -1063.281196 0.0198 MDMin: 116 17:19:01 -1063.281371 0.0194 MDMin: 117 17:19:01 -1063.281514 0.0192 MDMin: 118 17:19:02 -1063.281569 0.0190 MDMin: 119 17:19:03 -1063.281670 0.0188 MDMin: 120 17:19:04 -1063.281824 0.0185 MDMin: 121 17:19:06 -1063.281989 0.0182 MDMin: 122 17:19:06 -1063.282060 0.0181 MDMin: 123 17:19:07 -1063.282108 0.0180 MDMin: 124 17:19:08 -1063.282211 0.0177 MDMin: 125 17:19:09 -1063.282366 0.0174 MDMin: 126 17:19:10 -1063.282548 0.0171 MDMin: 127 17:19:11 -1063.282633 0.0169 MDMin: 128 17:19:12 -1063.282659 0.0169 MDMin: 129 17:19:13 -1063.282747 0.0169 MDMin: 130 17:19:14 -1063.282833 0.0168 MDMin: 131 17:19:15 -1063.282893 0.0167 MDMin: 132 17:19:16 -1063.282950 0.0166 MDMin: 133 17:19:17 -1063.283024 0.0164 MDMin: 134 17:19:18 -1063.283101 0.0163 MDMin: 135 17:19:19 -1063.283158 0.0161 MDMin: 136 17:19:20 -1063.283206 0.0160 MDMin: 137 17:19:21 -1063.283269 0.0159 MDMin: 138 17:19:22 -1063.283340 0.0157 MDMin: 139 17:19:23 -1063.283396 0.0156 MDMin: 140 17:19:25 -1063.283439 0.0155 MDMin: 141 17:19:26 -1063.283493 0.0154 MDMin: 142 17:19:27 -1063.283560 0.0153 MDMin: 143 17:19:28 -1063.283615 0.0151 MDMin: 144 17:19:28 -1063.283654 0.0150 MDMin: 145 17:19:29 -1063.283700 0.0149 MDMin: 146 17:19:30 -1063.283760 0.0148 MDMin: 147 17:19:31 -1063.283814 0.0147 MDMin: 148 17:19:32 -1063.283811 0.1892 MDMin: 149 17:19:33 -1063.283465 0.1197 MDMin: 150 17:19:33 -1063.282667 0.0682 MDMin: 151 17:19:34 -1063.281590 0.0773 MDMin: 152 17:19:35 -1063.280723 0.0912 MDMin: 153 17:19:36 -1063.280249 0.1112 MDMin: 154 17:19:36 -1063.279958 0.1317 MDMin: 155 17:19:37 -1063.279546 0.1749 MDMin: 156 17:19:37 -1063.279032 0.2708 MDMin: 157 17:19:38 -1063.278540 0.4361 MDMin: 158 17:19:39 -1063.278154 0.6247 MDMin: 159 17:19:40 -1063.277842 0.7129 MDMin: 160 17:19:41 -1063.277542 0.5983 MDMin: 161 17:19:42 -1063.277256 0.3887 MDMin: 162 17:19:42 -1063.277024 0.2839 MDMin: 163 17:19:43 -1063.276790 0.2060 MDMin: 164 17:19:44 -1063.276520 0.1442 MDMin: 165 17:19:45 -1063.276274 0.0675 MDMin: 166 17:19:46 -1063.276088 0.0649 MDMin: 167 17:19:47 -1063.275875 0.0569 MDMin: 168 17:19:48 -1063.275625 0.0565 MDMin: 169 17:19:48 -1063.275406 0.0603 MDMin: 170 17:19:49 -1063.275248 0.0413 MDMin: 171 17:19:50 -1063.275075 0.0414 MDMin: 172 17:19:51 -1063.274866 0.0439 MDMin: 173 17:19:51 -1063.274677 0.0504 MDMin: 174 17:19:52 -1063.274549 0.0374 MDMin: 175 17:19:52 -1063.274409 0.0359 MDMin: 176 17:19:53 -1063.274231 0.0391 MDMin: 177 17:19:54 -1063.274068 0.0360 MDMin: 178 17:19:54 -1063.273969 0.0369 MDMin: 179 17:19:55 -1063.273851 0.0342 MDMin: 180 17:19:56 -1063.273692 0.0329 MDMin: 181 17:19:56 -1063.273551 0.0288 MDMin: 182 17:19:57 -1063.273477 0.0282 MDMin: 183 17:19:57 -1063.273372 0.0253 MDMin: 184 17:19:58 -1063.273225 0.0225 MDMin: 185 17:19:58 -1063.273100 0.0219 MDMin: 186 17:19:59 -1063.273043 0.0216 MDMin: 187 17:19:59 -1063.272953 0.0214 MDMin: 188 17:20:00 -1063.272823 0.0210 MDMin: 189 17:20:00 -1063.272703 0.0208 MDMin: 190 17:20:01 -1063.272654 0.0205 MDMin: 191 17:20:02 -1063.272593 0.0204 MDMin: 192 17:20:02 -1063.272502 0.0201 MDMin: 193 17:20:03 -1063.272402 0.0199 MDMin: 194 17:20:03 -1063.272347 0.0195 MDMin: 195 17:20:04 -1063.272311 0.0195 MDMin: 196 17:20:05 -1063.272247 0.0192 MDMin: 197 17:20:05 -1063.272157 0.0190 MDMin: 198 17:20:06 -1063.272077 0.0190 MDMin: 199 17:20:07 -1063.272048 0.0189 MDMin: 200 17:20:08 -1063.272009 0.0187 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1063.487115 Iterations: 14 Function evaluations: 28 Formation Energy: 1.561914180982285 Migration Energy: 0.6714362010657169 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:20:11 -1841.854459 1.1578 MDMin: 1 17:20:12 -1841.990212 0.9011 MDMin: 2 17:20:13 -1842.131227 0.5839 MDMin: 3 17:20:14 -1842.203973 0.3213 MDMin: 4 17:20:15 -1842.219073 0.3148 MDMin: 5 17:20:16 -1842.222027 0.1862 MDMin: 6 17:20:17 -1842.226876 0.1024 MDMin: 7 17:20:18 -1842.228983 0.0680 MDMin: 8 17:20:20 -1842.230417 0.2839 MDMin: 9 17:20:21 -1842.231026 0.1421 MDMin: 10 17:20:22 -1842.231860 0.1151 MDMin: 11 17:20:22 -1842.232137 0.1067 MDMin: 12 17:20:23 -1842.232280 0.1085 MDMin: 13 17:20:24 -1842.232535 0.1609 MDMin: 14 17:20:25 -1842.232795 0.2374 MDMin: 15 17:20:26 -1842.232957 0.2985 MDMin: 16 17:20:27 -1842.233014 0.3245 MDMin: 17 17:20:28 -1842.233061 0.3416 MDMin: 18 17:20:29 -1842.233130 0.3485 MDMin: 19 17:20:31 -1842.233202 0.3286 MDMin: 20 17:20:32 -1842.233244 0.3028 MDMin: 21 17:20:32 -1842.233265 0.2834 MDMin: 22 17:20:33 -1842.233305 0.2371 MDMin: 23 17:20:34 -1842.233360 0.1647 MDMin: 24 17:20:35 -1842.233391 0.1285 MDMin: 25 17:20:36 -1842.233401 0.1191 MDMin: 26 17:20:36 -1842.233434 0.0863 MDMin: 27 17:20:37 -1842.233459 0.0342 MDMin: 28 17:20:38 -1842.233470 0.0277 MDMin: 29 17:20:39 -1842.233494 0.0238 MDMin: 30 17:20:39 -1842.233528 0.0220 MDMin: 31 17:20:40 -1842.233561 0.0343 MDMin: 32 17:20:41 -1842.233571 0.0189 MDMin: 33 17:20:42 -1842.233582 0.0180 MDMin: 34 17:20:43 -1842.233601 0.0181 MDMin: 35 17:20:43 -1842.233626 0.0211 MDMin: 36 17:20:44 -1842.233573 0.2933 MDMin: 37 17:20:45 -1842.233531 0.2143 MDMin: 38 17:20:47 -1842.233477 0.1226 MDMin: 39 17:20:49 -1842.233490 0.1641 MDMin: 40 17:20:49 -1842.233557 0.1780 MDMin: 41 17:20:50 -1842.233598 0.1919 MDMin: 42 17:20:51 -1842.233737 0.2062 MDMin: 43 17:20:52 -1842.234008 0.3771 MDMin: 44 17:20:52 -1842.234126 0.2172 MDMin: 45 17:20:54 -1842.234397 0.1375 MDMin: 46 17:20:55 -1842.234734 0.2530 MDMin: 47 17:20:56 -1842.234799 0.1330 MDMin: 48 17:20:56 -1842.235054 0.2053 MDMin: 49 17:20:58 -1842.235120 0.0818 MDMin: 50 17:20:58 -1842.235354 0.1050 MDMin: 51 17:20:59 -1842.235544 0.1006 MDMin: 52 17:20:59 -1842.235718 0.0843 MDMin: 53 17:21:00 -1842.235925 0.1128 MDMin: 54 17:21:01 -1842.236154 0.1451 MDMin: 55 17:21:02 -1842.236379 0.2121 MDMin: 56 17:21:03 -1842.236579 0.2642 MDMin: 57 17:21:04 -1842.236771 0.3679 MDMin: 58 17:21:04 -1842.236969 0.4185 MDMin: 59 17:21:05 -1842.237173 0.4704 MDMin: 60 17:21:06 -1842.237362 0.4020 MDMin: 61 17:21:06 -1842.237530 0.3757 MDMin: 62 17:21:07 -1842.237706 0.3113 MDMin: 63 17:21:08 -1842.237902 0.2798 MDMin: 64 17:21:08 -1842.238090 0.2308 MDMin: 65 17:21:09 -1842.238255 0.2087 MDMin: 66 17:21:10 -1842.238428 0.1742 MDMin: 67 17:21:10 -1842.238622 0.1485 MDMin: 68 17:21:11 -1842.238811 0.1209 MDMin: 69 17:21:12 -1842.238977 0.1048 MDMin: 70 17:21:12 -1842.239146 0.0652 MDMin: 71 17:21:13 -1842.239338 0.0570 MDMin: 72 17:21:14 -1842.239527 0.0605 MDMin: 73 17:21:14 -1842.239690 0.0485 MDMin: 74 17:21:15 -1842.239852 0.0507 MDMin: 75 17:21:16 -1842.240038 0.0474 MDMin: 76 17:21:17 -1842.240224 0.0471 MDMin: 77 17:21:18 -1842.240379 0.0476 MDMin: 78 17:21:19 -1842.240532 0.0462 MDMin: 79 17:21:20 -1842.240714 0.0452 MDMin: 80 17:21:20 -1842.240897 0.0428 MDMin: 81 17:21:21 -1842.241040 0.0413 MDMin: 82 17:21:22 -1842.241184 0.0392 MDMin: 83 17:21:23 -1842.241365 0.0367 MDMin: 84 17:21:24 -1842.241547 0.0338 MDMin: 85 17:21:25 -1842.241677 0.0320 MDMin: 86 17:21:25 -1842.241815 0.0299 MDMin: 87 17:21:26 -1842.241998 0.0273 MDMin: 88 17:21:27 -1842.242180 0.0250 MDMin: 89 17:21:28 -1842.242297 0.0248 MDMin: 90 17:21:28 -1842.242430 0.0245 MDMin: 91 17:21:29 -1842.242616 0.0241 MDMin: 92 17:21:30 -1842.242798 0.0237 MDMin: 93 17:21:30 -1842.242908 0.0235 MDMin: 94 17:21:31 -1842.243033 0.0232 MDMin: 95 17:21:31 -1842.243211 0.0228 MDMin: 96 17:21:32 -1842.243395 0.0225 MDMin: 97 17:21:33 -1842.243507 0.0223 MDMin: 98 17:21:33 -1842.243616 0.0220 MDMin: 99 17:21:34 -1842.243776 0.0217 MDMin: 100 17:21:35 -1842.243960 0.0214 MDMin: 101 17:21:36 -1842.244086 0.0211 MDMin: 102 17:21:37 -1842.244176 0.0209 MDMin: 103 17:21:38 -1842.244316 0.0207 MDMin: 104 17:21:38 -1842.244502 0.0203 MDMin: 105 17:21:39 -1842.244649 0.0201 MDMin: 106 17:21:40 -1842.244727 0.0199 MDMin: 107 17:21:41 -1842.244849 0.0197 MDMin: 108 17:21:42 -1842.245024 0.0194 MDMin: 109 17:21:43 -1842.245184 0.0191 MDMin: 110 17:21:44 -1842.245262 0.0189 MDMin: 111 17:21:45 -1842.245358 0.0188 MDMin: 112 17:21:47 -1842.245503 0.0185 MDMin: 113 17:21:48 -1842.245657 0.0182 MDMin: 114 17:21:49 -1842.245745 0.0181 MDMin: 115 17:21:50 -1842.245818 0.0180 MDMin: 116 17:21:51 -1842.245936 0.0179 MDMin: 117 17:21:51 -1842.246089 0.0178 MDMin: 118 17:21:52 -1842.246202 0.0176 MDMin: 119 17:21:53 -1842.246258 0.0175 MDMin: 120 17:21:54 -1842.246360 0.0173 MDMin: 121 17:21:55 -1842.246513 0.0171 MDMin: 122 17:21:56 -1842.246657 0.0168 MDMin: 123 17:21:56 -1842.246712 0.0167 MDMin: 124 17:21:57 -1842.246784 0.0166 MDMin: 125 17:21:58 -1842.246899 0.0164 MDMin: 126 17:21:59 -1842.247028 0.0162 MDMin: 127 17:22:00 -1842.247100 0.0160 MDMin: 128 17:22:00 -1842.247146 0.0160 MDMin: 129 17:22:01 -1842.247235 0.0158 MDMin: 130 17:22:02 -1842.247365 0.0156 MDMin: 131 17:22:03 -1842.247485 0.0154 MDMin: 132 17:22:04 -1842.247530 0.0153 MDMin: 133 17:22:05 -1842.247532 0.1828 MDMin: 134 17:22:07 -1842.247150 0.1201 MDMin: 135 17:22:07 -1842.246279 0.0659 MDMin: 136 17:22:08 -1842.245148 0.0773 MDMin: 137 17:22:09 -1842.244164 0.0877 MDMin: 138 17:22:10 -1842.243514 0.1346 MDMin: 139 17:22:12 -1842.243156 0.1549 MDMin: 140 17:22:12 -1842.242780 0.2082 MDMin: 141 17:22:13 -1842.242309 0.3123 MDMin: 142 17:22:15 -1842.241814 0.4887 MDMin: 143 17:22:15 -1842.241381 0.6646 MDMin: 144 17:22:16 -1842.241030 0.6808 MDMin: 145 17:22:17 -1842.240740 0.5308 MDMin: 146 17:22:18 -1842.240481 0.3820 MDMin: 147 17:22:19 -1842.240213 0.2703 MDMin: 148 17:22:20 -1842.239944 0.1957 MDMin: 149 17:22:21 -1842.239707 0.1489 MDMin: 150 17:22:22 -1842.239483 0.0887 MDMin: 151 17:22:23 -1842.239243 0.0585 MDMin: 152 17:22:24 -1842.239007 0.0503 MDMin: 153 17:22:25 -1842.238799 0.0449 MDMin: 154 17:22:25 -1842.238605 0.0380 MDMin: 155 17:22:26 -1842.238400 0.0371 MDMin: 156 17:22:27 -1842.238198 0.0452 MDMin: 157 17:22:28 -1842.238023 0.0349 MDMin: 158 17:22:29 -1842.237864 0.0366 MDMin: 159 17:22:30 -1842.237694 0.0342 MDMin: 160 17:22:30 -1842.237524 0.0338 MDMin: 161 17:22:31 -1842.237380 0.0364 MDMin: 162 17:22:32 -1842.237251 0.0343 MDMin: 163 17:22:32 -1842.237108 0.0349 MDMin: 164 17:22:32 -1842.236962 0.0323 MDMin: 165 17:22:33 -1842.236845 0.0319 MDMin: 166 17:22:33 -1842.236742 0.0293 MDMin: 167 17:22:34 -1842.236619 0.0278 MDMin: 168 17:22:35 -1842.236491 0.0246 MDMin: 169 17:22:36 -1842.236394 0.0233 MDMin: 170 17:22:36 -1842.236312 0.0218 MDMin: 171 17:22:37 -1842.236207 0.0216 MDMin: 172 17:22:38 -1842.236092 0.0213 MDMin: 173 17:22:38 -1842.236008 0.0211 MDMin: 174 17:22:40 -1842.235944 0.0209 MDMin: 175 17:22:41 -1842.235858 0.0207 MDMin: 176 17:22:41 -1842.235756 0.0204 MDMin: 177 17:22:43 -1842.235678 0.0202 MDMin: 178 17:22:44 -1842.235628 0.0200 MDMin: 179 17:22:45 -1842.235561 0.0198 MDMin: 180 17:22:47 -1842.235473 0.0195 MDMin: 181 17:22:48 -1842.235400 0.0193 MDMin: 182 17:22:49 -1842.235360 0.0191 MDMin: 183 17:22:50 -1842.235309 0.0190 MDMin: 184 17:22:51 -1842.235241 0.0189 MDMin: 185 17:22:52 -1842.235176 0.0188 MDMin: 186 17:22:54 -1842.235140 0.0187 MDMin: 187 17:22:55 -1842.235104 0.0186 MDMin: 188 17:22:56 -1842.235052 0.0184 MDMin: 189 17:22:57 -1842.234996 0.0181 MDMin: 190 17:22:58 -1842.234960 0.0180 MDMin: 191 17:23:00 -1842.234935 0.0178 MDMin: 192 17:23:01 -1842.234897 0.0177 MDMin: 193 17:23:02 -1842.234848 0.0174 MDMin: 194 17:23:03 -1842.234809 0.0172 MDMin: 195 17:23:05 -1842.234790 0.0171 MDMin: 196 17:23:06 -1842.234762 0.0170 MDMin: 197 17:23:07 -1842.234723 0.0168 MDMin: 198 17:23:08 -1842.234687 0.0166 MDMin: 199 17:23:08 -1842.234670 0.0165 MDMin: 200 17:23:09 -1842.234652 0.0164 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1842.449582 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5606938832440846 Migration Energy: 0.6705289756157526 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:23:17 -2928.974548 1.1588 MDMin: 1 17:23:17 -2929.110582 0.9018 MDMin: 2 17:23:18 -2929.252035 0.5531 MDMin: 3 17:23:19 -2929.325039 0.4578 MDMin: 4 17:23:20 -2929.340141 0.2828 MDMin: 5 17:23:21 -2929.343697 0.1319 MDMin: 6 17:23:22 -2929.348743 0.1038 MDMin: 7 17:23:24 -2929.351215 0.1256 MDMin: 8 17:23:25 -2929.352159 0.0821 MDMin: 9 17:23:27 -2929.352802 0.0965 MDMin: 10 17:23:29 -2929.353286 0.1105 MDMin: 11 17:23:31 -2929.353592 0.1456 MDMin: 12 17:23:32 -2929.353803 0.1775 MDMin: 13 17:23:34 -2929.353995 0.2116 MDMin: 14 17:23:34 -2929.354165 0.2435 MDMin: 15 17:23:35 -2929.354292 0.2661 MDMin: 16 17:23:36 -2929.354311 0.4940 MDMin: 17 17:23:37 -2929.354276 0.3243 MDMin: 18 17:23:37 -2929.354272 0.1159 MDMin: 19 17:23:38 -2929.354399 0.1575 MDMin: 20 17:23:38 -2929.354438 0.1515 MDMin: 21 17:23:39 -2929.354543 0.1861 MDMin: 22 17:23:39 -2929.354654 0.2112 MDMin: 23 17:23:40 -2929.354712 0.2221 MDMin: 24 17:23:41 -2929.354756 0.2356 MDMin: 25 17:23:42 -2929.354830 0.2514 MDMin: 26 17:23:43 -2929.354929 0.2708 MDMin: 27 17:23:43 -2929.355013 0.2787 MDMin: 28 17:23:44 -2929.355062 0.2779 MDMin: 29 17:23:46 -2929.355127 0.2664 MDMin: 30 17:23:47 -2929.355192 0.1628 MDMin: 31 17:23:48 -2929.355184 0.1047 MDMin: 32 17:23:49 -2929.355180 0.0798 MDMin: 33 17:23:50 -2929.355186 0.0699 MDMin: 34 17:23:51 -2929.355196 0.0762 MDMin: 35 17:23:52 -2929.355232 0.0791 MDMin: 36 17:23:53 -2929.355327 0.0926 MDMin: 37 17:23:54 -2929.355444 0.1001 MDMin: 38 17:23:55 -2929.355517 0.1064 MDMin: 39 17:23:56 -2929.355672 0.1110 MDMin: 40 17:23:57 -2929.355964 0.1104 MDMin: 41 17:23:59 -2929.356302 0.1006 MDMin: 42 17:24:00 -2929.356466 0.0956 MDMin: 43 17:24:02 -2929.356697 0.0792 MDMin: 44 17:24:03 -2929.357091 0.0736 MDMin: 45 17:24:04 -2929.357559 0.1038 MDMin: 46 17:24:06 -2929.357913 0.1350 MDMin: 47 17:24:07 -2929.358214 0.1711 MDMin: 48 17:24:09 -2929.358610 0.2303 MDMin: 49 17:24:10 -2929.359106 0.3372 MDMin: 50 17:24:11 -2929.359623 0.4737 MDMin: 51 17:24:12 -2929.360092 0.5784 MDMin: 52 17:24:14 -2929.360511 0.5672 MDMin: 53 17:24:16 -2929.360924 0.4792 MDMin: 54 17:24:17 -2929.361362 0.3740 MDMin: 55 17:24:17 -2929.361805 0.3017 MDMin: 56 17:24:18 -2929.362231 0.2455 MDMin: 57 17:24:19 -2929.362662 0.2010 MDMin: 58 17:24:20 -2929.363119 0.1611 MDMin: 59 17:24:22 -2929.363581 0.1296 MDMin: 60 17:24:23 -2929.364021 0.1059 MDMin: 61 17:24:24 -2929.364463 0.0626 MDMin: 62 17:24:25 -2929.364925 0.0592 MDMin: 63 17:24:26 -2929.365392 0.0556 MDMin: 64 17:24:27 -2929.365835 0.0452 MDMin: 65 17:24:28 -2929.366268 0.0498 MDMin: 66 17:24:30 -2929.366722 0.0485 MDMin: 67 17:24:31 -2929.367180 0.0481 MDMin: 68 17:24:33 -2929.367608 0.0493 MDMin: 69 17:24:33 -2929.368024 0.0475 MDMin: 70 17:24:35 -2929.368464 0.0468 MDMin: 71 17:24:36 -2929.368913 0.0440 MDMin: 72 17:24:37 -2929.369322 0.0424 MDMin: 73 17:24:39 -2929.369717 0.0396 MDMin: 74 17:24:40 -2929.370147 0.0372 MDMin: 75 17:24:41 -2929.370587 0.0340 MDMin: 76 17:24:42 -2929.370978 0.0318 MDMin: 77 17:24:43 -2929.371353 0.0292 MDMin: 78 17:24:44 -2929.371769 0.0269 MDMin: 79 17:24:46 -2929.372199 0.0250 MDMin: 80 17:24:47 -2929.372576 0.0246 MDMin: 81 17:24:48 -2929.372927 0.0244 MDMin: 82 17:24:50 -2929.373318 0.0240 MDMin: 83 17:24:51 -2929.373733 0.0237 MDMin: 84 17:24:52 -2929.374098 0.0233 MDMin: 85 17:24:54 -2929.374422 0.0231 MDMin: 86 17:24:55 -2929.374780 0.0228 MDMin: 87 17:24:56 -2929.375170 0.0225 MDMin: 88 17:24:58 -2929.375522 0.0221 MDMin: 89 17:24:59 -2929.375820 0.0219 MDMin: 90 17:25:00 -2929.376141 0.0216 MDMin: 91 17:25:01 -2929.376501 0.0214 MDMin: 92 17:25:02 -2929.376837 0.0211 MDMin: 93 17:25:04 -2929.377113 0.0209 MDMin: 94 17:25:05 -2929.377397 0.0206 MDMin: 95 17:25:05 -2929.377723 0.0204 MDMin: 96 17:25:07 -2929.378040 0.0201 MDMin: 97 17:25:08 -2929.378298 0.0199 MDMin: 98 17:25:09 -2929.378548 0.0197 MDMin: 99 17:25:10 -2929.378838 0.0195 MDMin: 100 17:25:11 -2929.379135 0.0192 MDMin: 101 17:25:11 -2929.379377 0.0192 MDMin: 102 17:25:12 -2929.379596 0.0191 MDMin: 103 17:25:13 -2929.379851 0.0189 MDMin: 104 17:25:14 -2929.380125 0.0187 MDMin: 105 17:25:15 -2929.380356 0.0185 MDMin: 106 17:25:16 -2929.380550 0.0184 MDMin: 107 17:25:17 -2929.380772 0.0182 MDMin: 108 17:25:18 -2929.379766 0.2395 MDMin: 109 17:25:19 -2929.379141 0.1677 MDMin: 110 17:25:19 -2929.377851 0.1107 MDMin: 111 17:25:20 -2929.376165 0.1171 MDMin: 112 17:25:21 -2929.374830 0.1291 MDMin: 113 17:25:22 -2929.374258 0.1644 MDMin: 114 17:25:23 -2929.373654 0.2050 MDMin: 115 17:25:23 -2929.372797 0.2673 MDMin: 116 17:25:24 -2929.371838 0.3171 MDMin: 117 17:25:25 -2929.371029 0.3427 MDMin: 118 17:25:26 -2929.370491 0.3446 MDMin: 119 17:25:27 -2929.369992 0.3456 MDMin: 120 17:25:28 -2929.369377 0.3259 MDMin: 121 17:25:29 -2929.368730 0.2986 MDMin: 122 17:25:30 -2929.368242 0.2647 MDMin: 123 17:25:31 -2929.367864 0.2397 MDMin: 124 17:25:32 -2929.367390 0.2023 MDMin: 125 17:25:33 -2929.366844 0.1625 MDMin: 126 17:25:34 -2929.366412 0.1330 MDMin: 127 17:25:34 -2929.366106 0.1159 MDMin: 128 17:25:35 -2929.365714 0.0956 MDMin: 129 17:25:36 -2929.365237 0.0547 MDMin: 130 17:25:37 -2929.364847 0.0648 MDMin: 131 17:25:38 -2929.364599 0.0393 MDMin: 132 17:25:38 -2929.364280 0.0369 MDMin: 133 17:25:39 -2929.363871 0.0495 MDMin: 134 17:25:40 -2929.363529 0.0516 MDMin: 135 17:25:41 -2929.363340 0.0378 MDMin: 136 17:25:42 -2929.363069 0.0385 MDMin: 137 17:25:43 -2929.362697 0.0415 MDMin: 138 17:25:44 -2929.362400 0.0498 MDMin: 139 17:25:45 -2929.362273 0.0347 MDMin: 140 17:25:45 -2929.362009 0.0324 MDMin: 141 17:25:46 -2929.361597 0.0281 MDMin: 142 17:25:46 -2929.361169 0.0612 MDMin: 143 17:25:47 -2929.361080 0.0226 MDMin: 144 17:25:48 -2929.360854 0.0216 MDMin: 145 17:25:49 -2929.360508 0.0209 MDMin: 146 17:25:50 -2929.360092 0.0248 MDMin: 147 17:25:51 -2929.359958 0.0233 MDMin: 148 17:25:51 -2929.359912 0.0198 MDMin: 149 17:25:52 -2929.359753 0.0196 MDMin: 150 17:25:53 -2929.359611 0.0192 MDMin: 151 17:25:54 -2929.359515 0.0192 MDMin: 152 17:25:55 -2929.359411 0.0188 MDMin: 153 17:25:56 -2929.359279 0.0187 MDMin: 154 17:25:57 -2929.359151 0.0183 MDMin: 155 17:25:58 -2929.359064 0.0183 MDMin: 156 17:25:59 -2929.358983 0.0180 MDMin: 157 17:26:00 -2929.358877 0.0178 MDMin: 158 17:26:01 -2929.358763 0.0175 MDMin: 159 17:26:01 -2929.358681 0.0174 MDMin: 160 17:26:02 -2929.358617 0.0172 MDMin: 161 17:26:03 -2929.358534 0.0171 MDMin: 162 17:26:04 -2929.358434 0.0168 MDMin: 163 17:26:04 -2929.358355 0.0167 MDMin: 164 17:26:05 -2929.358303 0.0165 MDMin: 165 17:26:06 -2929.358238 0.0164 MDMin: 166 17:26:07 -2929.358155 0.0162 MDMin: 167 17:26:08 -2929.358081 0.0163 MDMin: 168 17:26:09 -2929.358036 0.0161 MDMin: 169 17:26:10 -2929.357986 0.0160 MDMin: 170 17:26:10 -2929.357919 0.0158 MDMin: 171 17:26:11 -2929.357853 0.0157 MDMin: 172 17:26:12 -2929.357810 0.0155 MDMin: 173 17:26:13 -2929.357772 0.0154 MDMin: 174 17:26:14 -2929.357720 0.0152 MDMin: 175 17:26:15 -2929.357661 0.0151 MDMin: 176 17:26:16 -2929.357618 0.0149 MDMin: 177 17:26:17 -2929.357589 0.0149 MDMin: 178 17:26:17 -2929.357549 0.0147 MDMin: 179 17:26:18 -2929.357498 0.0146 MDMin: 180 17:26:19 -2929.357455 0.0144 MDMin: 181 17:26:20 -2929.357431 0.0143 MDMin: 182 17:26:21 -2929.357400 0.0142 MDMin: 183 17:26:21 -2929.357359 0.0141 MDMin: 184 17:26:23 -2929.357319 0.0139 MDMin: 185 17:26:24 -2929.357297 0.0139 MDMin: 186 17:26:25 -2929.357275 0.0138 MDMin: 187 17:26:26 -2929.357244 0.0137 MDMin: 188 17:26:27 -2929.357209 0.0135 MDMin: 189 17:26:28 -2929.357185 0.0134 MDMin: 190 17:26:29 -2929.357170 0.0133 MDMin: 191 17:26:30 -2929.357146 0.0133 MDMin: 192 17:26:30 -2929.357115 0.0131 MDMin: 193 17:26:31 -2929.357090 0.0165 MDMin: 194 17:26:32 -2929.357078 0.0130 MDMin: 195 17:26:33 -2929.357060 0.0129 MDMin: 196 17:26:34 -2929.357036 0.0128 MDMin: 197 17:26:35 -2929.357013 0.0204 MDMin: 198 17:26:35 -2929.357001 0.0126 MDMin: 199 17:26:36 -2929.356990 0.0126 MDMin: 200 17:26:36 -2929.356972 0.0125 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2929.570882 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5601404233907488 Migration Energy: 0.6702568978153067 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6714362010657169, 1.561914180982285] [6, 0.6705289756157526, 1.5606938832440846] [7, 0.6702568978153067, 1.5601404233907488] [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: [0.6714362010657169, 0.6705289756157526] Fitting Results: (array([0.66928279, 0.26917678]), 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: [0.6705289756157526, 0.6702568978153067] Fitting Results: (array([0.66979415, 0.15872205]), 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: [0.6714362010657169, 0.6705289756157526, 0.6702568978153067] Fitting Results: (array([0.66951203, 0.23711575]), array([1.01425092e-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: [1.561914180982285, 1.5606938832440846] Fitting Results: (array([1.55901765, 0.36206636]), 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: [1.5606938832440846, 1.5601404233907488] Fitting Results: (array([1.55919911, 0.32287192]), 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: [1.561914180982285, 1.5606938832440846, 1.5601404233907488] Fitting Results: (array([1.559099 , 0.35068963]), array([1.27710249e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6697941513200604, 0.00028212104142666394] Vacancy Formation Energy: [1.5591991058449182, 0.00010010958213602095] 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" 0.6697941513200604 "source-unit" "eV" "source-std-uncert-value" 0.00028212104142666394 } "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" 2.860195450484753 "source-unit" "angstrom" } "host-b" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "host-c" { "source-value" 2.860195450484753 "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" 1.5591991058449182 "source-unit" "eV" "source-std-uncert-value" 0.00010010958213602095 } "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" 2.860195450484753 "source-unit" "angstrom" } "host-b" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "host-c" { "source-value" 2.860195450484753 "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" -8.560003734524885 "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" 2.860195450484753 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860195450484753 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860195450484753 "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" ] } } ]