Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Fe EAM_Dynamo_MendelevHanSrolovitz_2003Potential5_Fe__MO_942420706858_005 bcc [2.855258293449879] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:53:20 -1026.915956 0.6384 MDMin: 1 16:53:21 -1026.971020 0.4978 MDMin: 2 16:53:22 -1027.068680 0.3064 MDMin: 3 16:53:23 -1027.127797 0.1331 MDMin: 4 16:53:23 -1027.143470 0.0941 MDMin: 5 16:53:24 -1027.145290 0.0827 MDMin: 6 16:53:25 -1027.146968 0.0690 MDMin: 7 16:53:26 -1027.147729 0.0579 MDMin: 8 16:53:27 -1027.148337 0.0484 MDMin: 9 16:53:28 -1027.148705 0.0406 MDMin: 10 16:53:29 -1027.148877 0.0367 MDMin: 11 16:53:30 -1027.149053 0.0320 MDMin: 12 16:53:32 -1027.149214 0.0269 MDMin: 13 16:53:33 -1027.149315 0.0244 MDMin: 14 16:53:35 -1027.149370 0.0247 MDMin: 15 16:53:36 -1027.149431 0.0252 MDMin: 16 16:53:36 -1027.149493 0.0260 MDMin: 17 16:53:38 -1027.149535 0.0269 MDMin: 18 16:53:39 -1027.149557 0.0276 MDMin: 19 16:53:40 -1027.149578 0.0288 MDMin: 20 16:53:41 -1027.149602 0.0337 MDMin: 21 16:53:42 -1027.149620 0.0404 MDMin: 22 16:53:42 -1027.149631 0.0465 MDMin: 23 16:53:43 -1027.149638 0.0525 MDMin: 24 16:53:45 -1027.149645 0.0612 MDMin: 25 16:53:46 -1027.149652 0.0737 MDMin: 26 16:53:47 -1027.149657 0.0884 MDMin: 27 16:53:48 -1027.149660 0.1022 MDMin: 28 16:53:50 -1027.149662 0.1164 MDMin: 29 16:53:52 -1027.149663 0.1345 MDMin: 30 16:53:52 -1027.149665 0.1563 MDMin: 31 16:53:53 -1027.149666 0.1775 MDMin: 32 16:53:54 -1027.149666 0.1943 MDMin: 33 16:53:56 -1027.149667 0.2075 MDMin: 34 16:53:57 -1027.149667 0.2170 MDMin: 35 16:53:59 -1027.149666 0.2195 MDMin: 36 16:54:00 -1027.149666 0.2139 MDMin: 37 16:54:01 -1027.149666 0.2035 MDMin: 38 16:54:03 -1027.149665 0.1884 MDMin: 39 16:54:04 -1027.149665 0.1678 MDMin: 40 16:54:05 -1027.149664 0.1457 MDMin: 41 16:54:07 -1027.149663 0.1280 MDMin: 42 16:54:09 -1027.149663 0.1127 MDMin: 43 16:54:09 -1027.149662 0.0969 MDMin: 44 16:54:10 -1027.149661 0.0823 MDMin: 45 16:54:12 -1027.149660 0.0721 MDMin: 46 16:54:13 -1027.149522 0.0659 MDMin: 47 16:54:14 -1027.149375 0.0643 MDMin: 48 16:54:15 -1027.149121 0.0618 MDMin: 49 16:54:16 -1027.148780 0.0578 MDMin: 50 16:54:16 -1027.148514 0.0534 MDMin: 51 16:54:17 -1027.148443 0.0521 MDMin: 52 16:54:18 -1027.148256 0.0479 MDMin: 53 16:54:19 -1027.148026 0.0418 MDMin: 54 16:54:20 -1027.147858 0.0370 MDMin: 55 16:54:20 -1027.147788 0.0351 MDMin: 56 16:54:22 -1027.147663 0.0344 MDMin: 57 16:54:23 -1027.147486 0.0393 MDMin: 58 16:54:24 -1027.147292 0.0460 MDMin: 59 16:54:24 -1027.147166 0.0516 MDMin: 60 16:54:26 -1027.147120 0.0540 MDMin: 61 16:54:27 -1027.147036 0.0588 MDMin: 62 16:54:29 -1027.146920 0.0664 MDMin: 63 16:54:30 -1027.146790 0.0763 MDMin: 64 16:54:31 -1027.146678 0.0857 MDMin: 65 16:54:33 -1027.146628 0.0900 MDMin: 66 16:54:34 -1027.146599 0.0933 MDMin: 67 16:54:35 -1027.146548 0.1070 MDMin: 68 16:54:36 -1027.146478 0.1281 MDMin: 69 16:54:37 -1027.146402 0.1541 MDMin: 70 16:54:38 -1027.146340 0.1753 MDMin: 71 16:54:40 -1027.146317 0.1826 MDMin: 72 16:54:41 -1027.146297 0.1878 MDMin: 73 16:54:41 -1027.146265 0.1924 MDMin: 74 16:54:42 -1027.146225 0.1895 MDMin: 75 16:54:44 -1027.146190 0.1763 MDMin: 76 16:54:45 -1027.146176 0.1682 MDMin: 77 16:54:47 -1027.146161 0.1580 MDMin: 78 16:54:49 -1027.146140 0.1389 MDMin: 79 16:54:49 -1027.146115 0.1138 MDMin: 80 16:54:49 -1027.146099 0.0995 MDMin: 81 16:54:51 -1027.146093 0.0942 MDMin: 82 16:54:51 -1027.146079 0.0817 MDMin: 83 16:54:52 -1027.146061 0.0644 MDMin: 84 16:54:54 -1027.146042 0.0476 MDMin: 85 16:54:55 -1027.146036 0.0428 MDMin: 86 16:54:55 -1027.146034 0.0411 MDMin: 87 16:54:56 -1027.146027 0.0361 MDMin: 88 16:54:58 -1027.146020 0.0301 MDMin: 89 16:55:00 -1027.146014 0.0254 MDMin: 90 16:55:00 -1027.146011 0.0250 MDMin: 91 16:55:02 -1027.146008 0.0253 MDMin: 92 16:55:03 -1027.146004 0.0256 MDMin: 93 16:55:05 -1027.146001 0.0259 MDMin: 94 16:55:05 -1027.146000 0.0259 MDMin: 95 16:55:06 -1027.145999 0.0260 MDMin: 96 16:55:07 -1027.145998 0.0260 MDMin: 97 16:55:08 -1027.145998 0.0260 MDMin: 98 16:55:10 -1027.145998 0.0259 MDMin: 99 16:55:11 -1027.145999 0.0259 MDMin: 100 16:55:12 -1027.145999 0.0258 MDMin: 101 16:55:13 -1027.146001 0.0256 MDMin: 102 16:55:14 -1027.146003 0.0254 MDMin: 103 16:55:16 -1027.146005 0.0252 MDMin: 104 16:55:17 -1027.146006 0.0252 MDMin: 105 16:55:18 -1027.146009 0.0250 MDMin: 106 16:55:19 -1027.146010 0.1030 MDMin: 107 16:55:19 -1027.146002 0.1032 MDMin: 108 16:55:21 -1027.145988 0.1045 MDMin: 109 16:55:22 -1027.145974 0.1072 MDMin: 110 16:55:22 -1027.145968 0.1055 MDMin: 111 16:55:23 -1027.145982 0.0924 MDMin: 112 16:55:24 -1027.145997 0.0827 MDMin: 113 16:55:25 -1027.146000 0.0809 MDMin: 114 16:55:26 -1027.146015 0.0735 MDMin: 115 16:55:26 -1027.146019 0.0715 MDMin: 116 16:55:27 -1027.146035 0.0647 MDMin: 117 16:55:28 -1027.146051 0.0585 MDMin: 118 16:55:29 -1027.146069 0.0526 MDMin: 119 16:55:30 -1027.146089 0.0467 MDMin: 120 16:55:31 -1027.146111 0.0411 MDMin: 121 16:55:31 -1027.146132 0.0364 MDMin: 122 16:55:32 -1027.146154 0.0324 MDMin: 123 16:55:33 -1027.146178 0.0283 MDMin: 124 16:55:34 -1027.146205 0.0245 MDMin: 125 16:55:35 -1027.146231 0.0220 MDMin: 126 16:55:36 -1027.146255 0.0216 MDMin: 127 16:55:37 -1027.146281 0.0213 MDMin: 128 16:55:38 -1027.146311 0.0209 MDMin: 129 16:55:38 -1027.146340 0.0209 MDMin: 130 16:55:39 -1027.146367 0.0209 MDMin: 131 16:55:40 -1027.146393 0.0209 MDMin: 132 16:55:41 -1027.146424 0.0209 MDMin: 133 16:55:42 -1027.146455 0.0209 MDMin: 134 16:55:43 -1027.146484 0.0208 MDMin: 135 16:55:44 -1027.146510 0.0208 MDMin: 136 16:55:44 -1027.146539 0.0207 MDMin: 137 16:55:45 -1027.146571 0.0207 MDMin: 138 16:55:46 -1027.146602 0.0206 MDMin: 139 16:55:47 -1027.146629 0.0205 MDMin: 140 16:55:48 -1027.146656 0.0205 MDMin: 141 16:55:49 -1027.146686 0.0204 MDMin: 142 16:55:50 -1027.146717 0.0203 MDMin: 143 16:55:51 -1027.146745 0.0203 MDMin: 144 16:55:52 -1027.146770 0.0202 MDMin: 145 16:55:53 -1027.146797 0.0202 MDMin: 146 16:55:54 -1027.146827 0.0201 MDMin: 147 16:55:55 -1027.146855 0.0201 MDMin: 148 16:55:55 -1027.146881 0.0201 MDMin: 149 16:55:56 -1027.146905 0.0201 MDMin: 150 16:55:57 -1027.146932 0.0201 MDMin: 151 16:55:58 -1027.146959 0.0201 MDMin: 152 16:55:59 -1027.146985 0.0201 MDMin: 153 16:55:59 -1027.147008 0.0202 MDMin: 154 16:56:01 -1027.147031 0.0202 MDMin: 155 16:56:02 -1027.147056 0.0203 MDMin: 156 16:56:03 -1027.147081 0.0205 MDMin: 157 16:56:04 -1027.147104 0.0206 MDMin: 158 16:56:06 -1027.147125 0.0208 MDMin: 159 16:56:07 -1027.147147 0.0211 MDMin: 160 16:56:08 -1027.147170 0.0213 MDMin: 161 16:56:09 -1027.147192 0.0217 MDMin: 162 16:56:09 -1027.147212 0.0220 MDMin: 163 16:56:11 -1027.147231 0.0224 MDMin: 164 16:56:11 -1027.147252 0.0230 MDMin: 165 16:56:12 -1027.147272 0.0236 MDMin: 166 16:56:12 -1027.147291 0.0242 MDMin: 167 16:56:13 -1027.147309 0.0250 MDMin: 168 16:56:13 -1027.147327 0.0258 MDMin: 169 16:56:13 -1027.147345 0.0269 MDMin: 170 16:56:14 -1027.147363 0.0281 MDMin: 171 16:56:16 -1027.147380 0.0294 MDMin: 172 16:56:17 -1027.147396 0.0308 MDMin: 173 16:56:19 -1027.147411 0.0325 MDMin: 174 16:56:20 -1027.147428 0.0346 MDMin: 175 16:56:22 -1027.147443 0.0368 MDMin: 176 16:56:23 -1027.147458 0.0393 MDMin: 177 16:56:24 -1027.147471 0.0421 MDMin: 178 16:56:25 -1027.147485 0.0454 MDMin: 179 16:56:27 -1027.147499 0.0492 MDMin: 180 16:56:28 -1027.147513 0.0534 MDMin: 181 16:56:29 -1027.147525 0.0580 MDMin: 182 16:56:30 -1027.147537 0.0631 MDMin: 183 16:56:31 -1027.147549 0.0689 MDMin: 184 16:56:31 -1027.147561 0.0754 MDMin: 185 16:56:32 -1027.147572 0.0824 MDMin: 186 16:56:32 -1027.147583 0.0897 MDMin: 187 16:56:33 -1027.147593 0.0973 MDMin: 188 16:56:34 -1027.147604 0.1052 MDMin: 189 16:56:35 -1027.147614 0.1129 MDMin: 190 16:56:36 -1027.147623 0.1198 MDMin: 191 16:56:37 -1027.147632 0.1255 MDMin: 192 16:56:39 -1027.147641 0.1297 MDMin: 193 16:56:40 -1027.147649 0.1319 MDMin: 194 16:56:41 -1027.147657 0.1316 MDMin: 195 16:56:42 -1027.147665 0.1289 MDMin: 196 16:56:43 -1027.147672 0.1239 MDMin: 197 16:56:44 -1027.147679 0.1167 MDMin: 198 16:56:44 -1027.147686 0.1082 MDMin: 199 16:56:46 -1027.147692 0.0996 MDMin: 200 16:56:47 -1027.147698 0.0912 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1027.207860 Iterations: 15 Function evaluations: 30 Formation Energy: 1.635949743134006 Migration Energy: 0.5471767398364591 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:49 -1779.323282 0.6389 MDMin: 1 16:56:50 -1779.378449 0.4982 MDMin: 2 16:56:52 -1779.476257 0.3063 MDMin: 3 16:56:53 -1779.535459 0.1334 MDMin: 4 16:56:54 -1779.551064 0.0937 MDMin: 5 16:56:55 -1779.552845 0.0826 MDMin: 6 16:56:56 -1779.554609 0.0693 MDMin: 7 16:56:57 -1779.555462 0.0576 MDMin: 8 16:56:58 -1779.556136 0.0483 MDMin: 9 16:56:59 -1779.556540 0.0408 MDMin: 10 16:57:00 -1779.556747 0.0369 MDMin: 11 16:57:02 -1779.556958 0.0323 MDMin: 12 16:57:03 -1779.557151 0.0275 MDMin: 13 16:57:04 -1779.557276 0.0252 MDMin: 14 16:57:05 -1779.557353 0.0257 MDMin: 15 16:57:06 -1779.557438 0.0264 MDMin: 16 16:57:07 -1779.557525 0.0275 MDMin: 17 16:57:08 -1779.557586 0.0286 MDMin: 18 16:57:08 -1779.557619 0.0295 MDMin: 19 16:57:10 -1779.557655 0.0308 MDMin: 20 16:57:11 -1779.557694 0.0326 MDMin: 21 16:57:12 -1779.557725 0.0346 MDMin: 22 16:57:13 -1779.557743 0.0362 MDMin: 23 16:57:13 -1779.557756 0.0377 MDMin: 24 16:57:14 -1779.557772 0.0430 MDMin: 25 16:57:16 -1779.557787 0.0505 MDMin: 26 16:57:17 -1779.557798 0.0582 MDMin: 27 16:57:19 -1779.557805 0.0647 MDMin: 28 16:57:20 -1779.557811 0.0730 MDMin: 29 16:57:21 -1779.557818 0.0849 MDMin: 30 16:57:23 -1779.557824 0.0991 MDMin: 31 16:57:23 -1779.557828 0.1125 MDMin: 32 16:57:25 -1779.557831 0.1251 MDMin: 33 16:57:26 -1779.557833 0.1404 MDMin: 34 16:57:27 -1779.557836 0.1584 MDMin: 35 16:57:27 -1779.557838 0.1757 MDMin: 36 16:57:28 -1779.557839 0.1889 MDMin: 37 16:57:28 -1779.557840 0.1988 MDMin: 38 16:57:29 -1779.557841 0.2058 MDMin: 39 16:57:30 -1779.557842 0.2071 MDMin: 40 16:57:31 -1779.557842 0.2020 MDMin: 41 16:57:32 -1779.557843 0.1931 MDMin: 42 16:57:33 -1779.557843 0.1799 MDMin: 43 16:57:34 -1779.557842 0.1614 MDMin: 44 16:57:34 -1779.557842 0.1414 MDMin: 45 16:57:35 -1779.557842 0.1256 MDMin: 46 16:57:36 -1779.557842 0.1112 MDMin: 47 16:57:37 -1779.557841 0.0958 MDMin: 48 16:57:38 -1779.557840 0.0817 MDMin: 49 16:57:40 -1779.557784 0.0584 MDMin: 50 16:57:41 -1779.557667 0.0573 MDMin: 51 16:57:42 -1779.557438 0.0556 MDMin: 52 16:57:44 -1779.557106 0.0533 MDMin: 53 16:57:45 -1779.556747 0.0494 MDMin: 54 16:57:46 -1779.556625 0.0475 MDMin: 55 16:57:47 -1779.556566 0.0466 MDMin: 56 16:57:47 -1779.556413 0.0436 MDMin: 57 16:57:48 -1779.556200 0.0387 MDMin: 58 16:57:50 -1779.555988 0.0358 MDMin: 59 16:57:51 -1779.555897 0.0387 MDMin: 60 16:57:51 -1779.555831 0.0411 MDMin: 61 16:57:52 -1779.555716 0.0456 MDMin: 62 16:57:53 -1779.555559 0.0526 MDMin: 63 16:57:54 -1779.555399 0.0613 MDMin: 64 16:57:55 -1779.555308 0.0671 MDMin: 65 16:57:56 -1779.555268 0.0700 MDMin: 66 16:57:56 -1779.555191 0.0756 MDMin: 67 16:57:58 -1779.555084 0.0834 MDMin: 68 16:57:59 -1779.554963 0.0915 MDMin: 69 16:58:00 -1779.554860 0.0961 MDMin: 70 16:58:01 -1779.554820 0.1031 MDMin: 71 16:58:02 -1779.554794 0.1100 MDMin: 72 16:58:03 -1779.554746 0.1232 MDMin: 73 16:58:03 -1779.554680 0.1426 MDMin: 74 16:58:04 -1779.554609 0.1641 MDMin: 75 16:58:06 -1779.554561 0.1773 MDMin: 76 16:58:07 -1779.554545 0.1810 MDMin: 77 16:58:08 -1779.554515 0.1854 MDMin: 78 16:58:09 -1779.554473 0.1842 MDMin: 79 16:58:10 -1779.554425 0.1680 MDMin: 80 16:58:11 -1779.554393 0.1482 MDMin: 81 16:58:12 -1779.554387 0.1438 MDMin: 82 16:58:12 -1779.554367 0.1269 MDMin: 83 16:58:13 -1779.554354 0.1159 MDMin: 84 16:58:14 -1779.554341 0.1054 MDMin: 85 16:58:15 -1779.554325 0.0921 MDMin: 86 16:58:16 -1779.554309 0.0788 MDMin: 87 16:58:17 -1779.554298 0.0706 MDMin: 88 16:58:18 -1779.554290 0.0646 MDMin: 89 16:58:19 -1779.554279 0.0565 MDMin: 90 16:58:20 -1779.554267 0.0472 MDMin: 91 16:58:21 -1779.554258 0.0407 MDMin: 92 16:58:22 -1779.554253 0.0378 MDMin: 93 16:58:23 -1779.554246 0.0332 MDMin: 94 16:58:24 -1779.554237 0.0273 MDMin: 95 16:58:25 -1779.554230 0.0251 MDMin: 96 16:58:26 -1779.554227 0.0253 MDMin: 97 16:58:27 -1779.554224 0.0255 MDMin: 98 16:58:28 -1779.554219 0.0257 MDMin: 99 16:58:30 -1779.554215 0.0259 MDMin: 100 16:58:31 -1779.554213 0.0260 MDMin: 101 16:58:33 -1779.554212 0.0260 MDMin: 102 16:58:34 -1779.554210 0.0260 MDMin: 103 16:58:35 -1779.554208 0.0260 MDMin: 104 16:58:36 -1779.554208 0.0258 MDMin: 105 16:58:37 -1779.554209 0.0254 MDMin: 106 16:58:37 -1779.554212 0.0251 MDMin: 107 16:58:38 -1779.554212 0.0250 MDMin: 108 16:58:40 -1779.554214 0.0248 MDMin: 109 16:58:41 -1779.554214 0.0248 MDMin: 110 16:58:42 -1779.554184 0.0910 MDMin: 111 16:58:42 -1779.554179 0.0912 MDMin: 112 16:58:43 -1779.554171 0.0924 MDMin: 113 16:58:44 -1779.554165 0.0964 MDMin: 114 16:58:45 -1779.554166 0.0999 MDMin: 115 16:58:47 -1779.554180 0.0974 MDMin: 116 16:58:48 -1779.554186 0.0957 MDMin: 117 16:58:49 -1779.554194 0.0930 MDMin: 118 16:58:50 -1779.554210 0.0871 MDMin: 119 16:58:50 -1779.554238 0.0770 MDMin: 120 16:58:51 -1779.554263 0.0688 MDMin: 121 16:58:52 -1779.554270 0.0665 MDMin: 122 16:58:53 -1779.554294 0.0593 MDMin: 123 16:58:53 -1779.554323 0.0516 MDMin: 124 16:58:54 -1779.554343 0.0469 MDMin: 125 16:58:55 -1779.554360 0.0435 MDMin: 126 16:58:55 -1779.554387 0.0382 MDMin: 127 16:58:56 -1779.554425 0.0317 MDMin: 128 16:58:57 -1779.554458 0.0271 MDMin: 129 16:58:58 -1779.554473 0.0253 MDMin: 130 16:58:59 -1779.554502 0.0221 MDMin: 131 16:59:01 -1779.554548 0.0214 MDMin: 132 16:59:01 -1779.554604 0.0217 MDMin: 133 16:59:02 -1779.554633 0.0217 MDMin: 134 16:59:03 -1779.554644 0.0218 MDMin: 135 16:59:04 -1779.554675 0.0218 MDMin: 136 16:59:05 -1779.554719 0.0219 MDMin: 137 16:59:07 -1779.554762 0.0219 MDMin: 138 16:59:08 -1779.554783 0.0220 MDMin: 139 16:59:09 -1779.554805 0.0220 MDMin: 140 16:59:10 -1779.554840 0.0220 MDMin: 141 16:59:10 -1779.554882 0.0220 MDMin: 142 16:59:11 -1779.554916 0.0220 MDMin: 143 16:59:12 -1779.554934 0.0220 MDMin: 144 16:59:13 -1779.554961 0.0220 MDMin: 145 16:59:14 -1779.554998 0.0220 MDMin: 146 16:59:15 -1779.555037 0.0221 MDMin: 147 16:59:16 -1779.555062 0.0221 MDMin: 148 16:59:17 -1779.555080 0.0221 MDMin: 149 16:59:17 -1779.555107 0.0222 MDMin: 150 16:59:19 -1779.555144 0.0223 MDMin: 151 16:59:19 -1779.555180 0.0224 MDMin: 152 16:59:20 -1779.555200 0.0225 MDMin: 153 16:59:21 -1779.555218 0.0226 MDMin: 154 16:59:23 -1779.555245 0.0228 MDMin: 155 16:59:24 -1779.555278 0.0231 MDMin: 156 16:59:25 -1779.555307 0.0234 MDMin: 157 16:59:26 -1779.555325 0.0236 MDMin: 158 16:59:27 -1779.555343 0.0238 MDMin: 159 16:59:28 -1779.555369 0.0243 MDMin: 160 16:59:28 -1779.555397 0.0248 MDMin: 161 16:59:29 -1779.555420 0.0253 MDMin: 162 16:59:30 -1779.555435 0.0257 MDMin: 163 16:59:31 -1779.555454 0.0263 MDMin: 164 16:59:31 -1779.555478 0.0271 MDMin: 165 16:59:32 -1779.555502 0.0281 MDMin: 166 16:59:33 -1779.555520 0.0290 MDMin: 167 16:59:33 -1779.555534 0.0299 MDMin: 168 16:59:34 -1779.555552 0.0310 MDMin: 169 16:59:35 -1779.555574 0.0327 MDMin: 170 16:59:36 -1779.555594 0.0345 MDMin: 171 16:59:37 -1779.555608 0.0361 MDMin: 172 16:59:38 -1779.555622 0.0378 MDMin: 173 16:59:39 -1779.555638 0.0401 MDMin: 174 16:59:39 -1779.555657 0.0431 MDMin: 175 16:59:39 -1779.555673 0.0462 MDMin: 176 16:59:41 -1779.555685 0.0491 MDMin: 177 16:59:42 -1779.555698 0.0524 MDMin: 178 16:59:43 -1779.555713 0.0567 MDMin: 179 16:59:44 -1779.555728 0.0618 MDMin: 180 16:59:44 -1779.555741 0.0669 MDMin: 181 16:59:45 -1779.555752 0.0718 MDMin: 182 16:59:46 -1779.555764 0.0775 MDMin: 183 16:59:48 -1779.555777 0.0845 MDMin: 184 16:59:48 -1779.555789 0.0919 MDMin: 185 16:59:49 -1779.555800 0.0987 MDMin: 186 16:59:49 -1779.555810 0.1051 MDMin: 187 16:59:50 -1779.555820 0.1119 MDMin: 188 16:59:51 -1779.555831 0.1186 MDMin: 189 16:59:52 -1779.555841 0.1241 MDMin: 190 16:59:52 -1779.555850 0.1276 MDMin: 191 16:59:53 -1779.555858 0.1297 MDMin: 192 16:59:54 -1779.555867 0.1298 MDMin: 193 16:59:55 -1779.555876 0.1274 MDMin: 194 16:59:56 -1779.555883 0.1231 MDMin: 195 16:59:57 -1779.555890 0.1176 MDMin: 196 16:59:58 -1779.555897 0.1103 MDMin: 197 16:59:59 -1779.555905 0.1016 MDMin: 198 17:00:00 -1779.555912 0.0933 MDMin: 199 17:00:01 -1779.555918 0.0861 MDMin: 200 17:00:01 -1779.555924 0.0789 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1779.615359 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6352464126105133 Migration Energy: 0.546644095999909 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:00:06 -2829.385182 0.6388 MDMin: 1 17:00:06 -2829.440371 0.4980 MDMin: 2 17:00:08 -2829.538209 0.3065 MDMin: 3 17:00:08 -2829.597453 0.1337 MDMin: 4 17:00:09 -2829.613097 0.0935 MDMin: 5 17:00:09 -2829.614888 0.0827 MDMin: 6 17:00:10 -2829.616659 0.0693 MDMin: 7 17:00:10 -2829.617527 0.0576 MDMin: 8 17:00:11 -2829.618223 0.0482 MDMin: 9 17:00:11 -2829.618648 0.0407 MDMin: 10 17:00:12 -2829.618869 0.0367 MDMin: 11 17:00:12 -2829.619092 0.0322 MDMin: 12 17:00:13 -2829.619302 0.0274 MDMin: 13 17:00:13 -2829.619443 0.0255 MDMin: 14 17:00:14 -2829.619531 0.0260 MDMin: 15 17:00:14 -2829.619627 0.0269 MDMin: 16 17:00:14 -2829.619725 0.0281 MDMin: 17 17:00:14 -2829.619798 0.0295 MDMin: 18 17:00:15 -2829.619839 0.0305 MDMin: 19 17:00:15 -2829.619883 0.0320 MDMin: 20 17:00:15 -2829.619932 0.0340 MDMin: 21 17:00:16 -2829.619973 0.0364 MDMin: 22 17:00:17 -2829.619997 0.0383 MDMin: 23 17:00:17 -2829.620017 0.0401 MDMin: 24 17:00:18 -2829.620040 0.0427 MDMin: 25 17:00:18 -2829.620064 0.0458 MDMin: 26 17:00:19 -2829.620081 0.0486 MDMin: 27 17:00:19 -2829.620091 0.0536 MDMin: 28 17:00:20 -2829.620102 0.0600 MDMin: 29 17:00:20 -2829.620115 0.0691 MDMin: 30 17:00:21 -2829.620125 0.0801 MDMin: 31 17:00:22 -2829.620133 0.0903 MDMin: 32 17:00:22 -2829.620138 0.0999 MDMin: 33 17:00:23 -2829.620144 0.1120 MDMin: 34 17:00:24 -2829.620150 0.1271 MDMin: 35 17:00:25 -2829.620155 0.1426 MDMin: 36 17:00:25 -2829.620158 0.1558 MDMin: 37 17:00:26 -2829.620161 0.1676 MDMin: 38 17:00:26 -2829.620164 0.1794 MDMin: 39 17:00:27 -2829.620166 0.1892 MDMin: 40 17:00:28 -2829.620168 0.1940 MDMin: 41 17:00:28 -2829.620170 0.1941 MDMin: 42 17:00:29 -2829.620171 0.1900 MDMin: 43 17:00:29 -2829.620172 0.1803 MDMin: 44 17:00:30 -2829.620173 0.1659 MDMin: 45 17:00:31 -2829.620173 0.1513 MDMin: 46 17:00:32 -2829.620174 0.1368 MDMin: 47 17:00:32 -2829.620174 0.1200 MDMin: 48 17:00:33 -2829.620174 0.1031 MDMin: 49 17:00:33 -2829.620174 0.0905 MDMin: 50 17:00:34 -2829.620020 0.0538 MDMin: 51 17:00:34 -2829.619890 0.0525 MDMin: 52 17:00:35 -2829.619657 0.0508 MDMin: 53 17:00:35 -2829.619335 0.0490 MDMin: 54 17:00:36 -2829.619047 0.0468 MDMin: 55 17:00:37 -2829.618962 0.0459 MDMin: 56 17:00:38 -2829.618817 0.0440 MDMin: 57 17:00:38 -2829.618603 0.0404 MDMin: 58 17:00:39 -2829.618363 0.0351 MDMin: 59 17:00:39 -2829.618231 0.0379 MDMin: 60 17:00:40 -2829.618185 0.0397 MDMin: 61 17:00:41 -2829.618070 0.0446 MDMin: 62 17:00:41 -2829.617920 0.0520 MDMin: 63 17:00:42 -2829.617779 0.0603 MDMin: 64 17:00:43 -2829.617707 0.0653 MDMin: 65 17:00:44 -2829.617656 0.0690 MDMin: 66 17:00:45 -2829.617577 0.0751 MDMin: 67 17:00:45 -2829.617476 0.0831 MDMin: 68 17:00:46 -2829.617378 0.0905 MDMin: 69 17:00:46 -2829.617321 0.0942 MDMin: 70 17:00:47 -2829.617286 0.0960 MDMin: 71 17:00:47 -2829.617232 0.0977 MDMin: 72 17:00:48 -2829.617162 0.1019 MDMin: 73 17:00:49 -2829.617095 0.1191 MDMin: 74 17:00:50 -2829.617056 0.1305 MDMin: 75 17:00:51 -2829.617031 0.1383 MDMin: 76 17:00:51 -2829.616993 0.1502 MDMin: 77 17:00:52 -2829.616944 0.1649 MDMin: 78 17:00:52 -2829.616898 0.1764 MDMin: 79 17:00:53 -2829.616873 0.1808 MDMin: 80 17:00:54 -2829.616855 0.1824 MDMin: 81 17:00:54 -2829.616828 0.1815 MDMin: 82 17:00:55 -2829.616794 0.1730 MDMin: 83 17:00:56 -2829.616763 0.1574 MDMin: 84 17:00:56 -2829.616750 0.1490 MDMin: 85 17:00:57 -2829.616736 0.1383 MDMin: 86 17:00:57 -2829.616715 0.1204 MDMin: 87 17:00:58 -2829.616692 0.1002 MDMin: 88 17:00:59 -2829.616679 0.0893 MDMin: 89 17:00:59 -2829.616672 0.0840 MDMin: 90 17:01:00 -2829.616659 0.0733 MDMin: 91 17:01:01 -2829.616640 0.0580 MDMin: 92 17:01:01 -2829.616618 0.0408 MDMin: 93 17:01:02 -2829.616601 0.0293 MDMin: 94 17:01:02 -2829.616599 0.0282 MDMin: 95 17:01:03 -2829.616592 0.0249 MDMin: 96 17:01:04 -2829.616590 0.0251 MDMin: 97 17:01:04 -2829.616584 0.0254 MDMin: 98 17:01:05 -2829.616578 0.0258 MDMin: 99 17:01:05 -2829.616573 0.0261 MDMin: 100 17:01:06 -2829.616571 0.0261 MDMin: 101 17:01:06 -2829.616569 0.0261 MDMin: 102 17:01:07 -2829.616567 0.0261 MDMin: 103 17:01:07 -2829.616565 0.0261 MDMin: 104 17:01:08 -2829.616564 0.0260 MDMin: 105 17:01:08 -2829.616563 0.0260 MDMin: 106 17:01:09 -2829.616563 0.0259 MDMin: 107 17:01:10 -2829.616563 0.0257 MDMin: 108 17:01:10 -2829.616565 0.0253 MDMin: 109 17:01:11 -2829.616566 0.0250 MDMin: 110 17:01:11 -2829.616567 0.0250 MDMin: 111 17:01:12 -2829.616563 0.0792 MDMin: 112 17:01:13 -2829.616556 0.0793 MDMin: 113 17:01:13 -2829.616543 0.0804 MDMin: 114 17:01:14 -2829.616528 0.0849 MDMin: 115 17:01:14 -2829.616519 0.0911 MDMin: 116 17:01:15 -2829.616525 0.0931 MDMin: 117 17:01:16 -2829.616531 0.0919 MDMin: 118 17:01:17 -2829.616533 0.0913 MDMin: 119 17:01:17 -2829.616543 0.0886 MDMin: 120 17:01:18 -2829.616555 0.0844 MDMin: 121 17:01:18 -2829.616569 0.0796 MDMin: 122 17:01:19 -2829.616583 0.0753 MDMin: 123 17:01:19 -2829.616598 0.0701 MDMin: 124 17:01:20 -2829.616619 0.0638 MDMin: 125 17:01:21 -2829.616640 0.0577 MDMin: 126 17:01:21 -2829.616658 0.0530 MDMin: 127 17:01:22 -2829.616677 0.0484 MDMin: 128 17:01:23 -2829.616703 0.0429 MDMin: 129 17:01:23 -2829.616731 0.0375 MDMin: 130 17:01:23 -2829.616753 0.0338 MDMin: 131 17:01:24 -2829.616773 0.0307 MDMin: 132 17:01:24 -2829.616801 0.0269 MDMin: 133 17:01:25 -2829.616834 0.0230 MDMin: 134 17:01:25 -2829.616862 0.0219 MDMin: 135 17:01:26 -2829.616882 0.0220 MDMin: 136 17:01:26 -2829.616909 0.0222 MDMin: 137 17:01:26 -2829.616944 0.0224 MDMin: 138 17:01:27 -2829.616979 0.0226 MDMin: 139 17:01:27 -2829.617002 0.0227 MDMin: 140 17:01:28 -2829.617025 0.0228 MDMin: 141 17:01:28 -2829.617057 0.0229 MDMin: 142 17:01:28 -2829.617094 0.0230 MDMin: 143 17:01:29 -2829.617123 0.0231 MDMin: 144 17:01:29 -2829.617145 0.0231 MDMin: 145 17:01:29 -2829.617172 0.0232 MDMin: 146 17:01:30 -2829.617206 0.0233 MDMin: 147 17:01:30 -2829.617241 0.0235 MDMin: 148 17:01:30 -2829.617265 0.0235 MDMin: 149 17:01:30 -2829.617287 0.0236 MDMin: 150 17:01:31 -2829.617315 0.0238 MDMin: 151 17:01:31 -2829.617349 0.0239 MDMin: 152 17:01:31 -2829.617379 0.0241 MDMin: 153 17:01:31 -2829.617400 0.0243 MDMin: 154 17:01:32 -2829.617422 0.0244 MDMin: 155 17:01:32 -2829.617451 0.0247 MDMin: 156 17:01:32 -2829.617482 0.0250 MDMin: 157 17:01:33 -2829.617506 0.0253 MDMin: 158 17:01:33 -2829.617525 0.0256 MDMin: 159 17:01:33 -2829.617548 0.0259 MDMin: 160 17:01:33 -2829.617576 0.0264 MDMin: 161 17:01:33 -2829.617602 0.0270 MDMin: 162 17:01:34 -2829.617622 0.0275 MDMin: 163 17:01:34 -2829.617641 0.0280 MDMin: 164 17:01:34 -2829.617663 0.0287 MDMin: 165 17:01:34 -2829.617688 0.0296 MDMin: 166 17:01:34 -2829.617710 0.0306 MDMin: 167 17:01:34 -2829.617728 0.0315 MDMin: 168 17:01:35 -2829.617746 0.0325 MDMin: 169 17:01:35 -2829.617767 0.0339 MDMin: 170 17:01:35 -2829.617788 0.0356 MDMin: 171 17:01:35 -2829.617807 0.0373 MDMin: 172 17:01:35 -2829.617823 0.0390 MDMin: 173 17:01:36 -2829.617840 0.0411 MDMin: 174 17:01:36 -2829.617859 0.0437 MDMin: 175 17:01:36 -2829.617877 0.0467 MDMin: 176 17:01:36 -2829.617893 0.0497 MDMin: 177 17:01:37 -2829.617907 0.0529 MDMin: 178 17:01:37 -2829.617923 0.0567 MDMin: 179 17:01:37 -2829.617939 0.0613 MDMin: 180 17:01:37 -2829.617955 0.0663 MDMin: 181 17:01:37 -2829.617968 0.0714 MDMin: 182 17:01:37 -2829.617981 0.0767 MDMin: 183 17:01:38 -2829.617995 0.0830 MDMin: 184 17:01:38 -2829.618009 0.0900 MDMin: 185 17:01:38 -2829.618022 0.0970 MDMin: 186 17:01:38 -2829.618034 0.1036 MDMin: 187 17:01:38 -2829.618045 0.1102 MDMin: 188 17:01:38 -2829.618057 0.1168 MDMin: 189 17:01:38 -2829.618069 0.1228 MDMin: 190 17:01:39 -2829.618080 0.1271 MDMin: 191 17:01:39 -2829.618089 0.1298 MDMin: 192 17:01:39 -2829.618099 0.1308 MDMin: 193 17:01:39 -2829.618109 0.1296 MDMin: 194 17:01:39 -2829.618119 0.1261 MDMin: 195 17:01:39 -2829.618128 0.1209 MDMin: 196 17:01:40 -2829.618136 0.1143 MDMin: 197 17:01:40 -2829.618144 0.1063 MDMin: 198 17:01:40 -2829.618153 0.0977 MDMin: 199 17:01:40 -2829.618160 0.0898 MDMin: 200 17:01:40 -2829.618167 0.0825 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2829.677382 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6349369502027002 Migration Energy: 0.5464181526353968 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5471767398364591, 1.635949743134006] [6, 0.546644095999909, 1.6352464126105133] [7, 0.5464181526353968, 1.6349369502027002] [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: [0.5471767398364591, 0.546644095999909] Fitting Results: (array([0.54591244, 0.15803718]), 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: [0.546644095999909, 0.5464181526353968] Fitting Results: (array([0.54603387, 0.1318086 ]), 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: [0.5471767398364591, 0.546644095999909, 0.5464181526353968] Fitting Results: (array([0.54596688, 0.15042397]), array([5.7190834e-10]), 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: [1.635949743134006, 1.6352464126105133] Fitting Results: (array([1.6342803 , 0.20868048]), 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: [1.6352464126105133, 1.6349369502027002] Fitting Results: (array([1.63441062, 0.18053111]), 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: [1.635949743134006, 1.6352464126105133, 1.6349369502027002] Fitting Results: (array([1.63433872, 0.20050973]), array([6.58740371e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5460338710075652, 6.699246963359773e-05] Vacancy Formation Energy: [1.6344106204382312, 7.189851374977962e-05] 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" 0.5460338710075652 "source-unit" "eV" "source-std-uncert-value" 6.699246963359773e-05 } "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" 2.855258293449879 "source-unit" "angstrom" } "host-b" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-c" { "source-value" 2.855258293449879 "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" 1.6344106204382312 "source-unit" "eV" "source-std-uncert-value" 7.189851374977962e-05 } "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" 2.855258293449879 "source-unit" "angstrom" } "host-b" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "host-c" { "source-value" 2.855258293449879 "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" -8.268200692839967 "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" 2.855258293449879 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855258293449879 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855258293449879 "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" ] } } ]