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_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 bcc [2.8599988371133813] 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 16:48:57 -1061.795263 3.0586 MDMin: 1 16:48:57 -1063.286592 1.3111 MDMin: 2 16:48:58 -1064.640733 1.2830 MDMin: 3 16:48:59 -1065.198989 2.6429 MDMin: 4 16:49:00 -1065.562042 1.6629 MDMin: 5 16:49:01 -1065.810907 2.0241 MDMin: 6 16:49:01 -1066.077389 3.3243 MDMin: 7 16:49:02 -1066.273559 3.4554 MDMin: 8 16:49:02 -1066.407386 1.1124 MDMin: 9 16:49:03 -1066.576279 1.7926 MDMin: 10 16:49:03 -1066.760150 2.7480 MDMin: 11 16:49:04 -1066.887055 2.8182 MDMin: 12 16:49:04 -1066.979308 1.2245 MDMin: 13 16:49:05 -1067.103647 1.6246 MDMin: 14 16:49:05 -1067.243046 2.4183 MDMin: 15 16:49:06 -1067.342151 2.5046 MDMin: 16 16:49:07 -1067.415002 1.1360 MDMin: 17 16:49:07 -1067.513150 1.3291 MDMin: 18 16:49:08 -1067.631386 2.0459 MDMin: 19 16:49:08 -1067.719423 2.1965 MDMin: 20 16:49:09 -1067.783876 1.0255 MDMin: 21 16:49:09 -1067.869076 1.0665 MDMin: 22 16:49:10 -1067.980139 1.7645 MDMin: 23 16:49:10 -1068.067097 1.9923 MDMin: 24 16:49:11 -1068.129621 1.0545 MDMin: 25 16:49:12 -1068.205613 0.9194 MDMin: 26 16:49:12 -1068.310411 1.5680 MDMin: 27 16:49:13 -1068.398069 1.9100 MDMin: 28 16:49:13 -1068.458808 1.1663 MDMin: 29 16:49:14 -1068.521665 0.8276 MDMin: 30 16:49:15 -1068.609215 1.3443 MDMin: 31 16:49:15 -1068.685250 1.8491 MDMin: 32 16:49:16 -1068.733166 1.2923 MDMin: 33 16:49:17 -1068.774782 0.7231 MDMin: 34 16:49:18 -1068.833468 1.1149 MDMin: 35 16:49:19 -1068.890508 1.7463 MDMin: 36 16:49:20 -1068.926068 1.4065 MDMin: 37 16:49:21 -1068.954285 0.6453 MDMin: 38 16:49:22 -1068.996129 0.9268 MDMin: 39 16:49:23 -1069.044803 1.6102 MDMin: 40 16:49:24 -1069.076949 1.4863 MDMin: 41 16:49:25 -1069.100997 0.6337 MDMin: 42 16:49:26 -1069.135943 0.7959 MDMin: 43 16:49:27 -1069.181031 1.4415 MDMin: 44 16:49:28 -1069.212585 1.5021 MDMin: 45 16:49:29 -1069.234489 0.7069 MDMin: 46 16:49:30 -1069.262303 0.6975 MDMin: 47 16:49:31 -1069.299567 1.2218 MDMin: 48 16:49:32 -1069.327769 1.4493 MDMin: 49 16:49:33 -1069.345911 0.8144 MDMin: 50 16:49:34 -1069.364916 0.5871 MDMin: 51 16:49:35 -1069.391308 0.9720 MDMin: 52 16:49:35 -1069.413728 1.3703 MDMin: 53 16:49:36 -1069.426843 0.9353 MDMin: 54 16:49:37 -1069.437994 0.4577 MDMin: 55 16:49:38 -1069.454369 0.7260 MDMin: 56 16:49:39 -1069.470516 1.2836 MDMin: 57 16:49:40 -1069.478835 1.0452 MDMin: 58 16:49:41 -1069.484673 0.3214 MDMin: 59 16:49:42 -1069.493865 0.5088 MDMin: 60 16:49:42 -1069.504466 1.1496 MDMin: 61 16:49:43 -1069.509251 1.1120 MDMin: 62 16:49:44 -1069.512203 0.2800 MDMin: 63 16:49:46 -1069.516446 0.3772 MDMin: 64 16:49:47 -1069.522132 0.8987 MDMin: 65 16:49:49 -1069.524938 1.0379 MDMin: 66 16:49:50 -1069.526460 0.3009 MDMin: 67 16:49:51 -1069.528339 0.3014 MDMin: 68 16:49:51 -1069.531101 0.6694 MDMin: 69 16:49:52 -1069.532978 0.9197 MDMin: 70 16:49:53 -1069.533798 0.4027 MDMin: 71 16:49:53 -1069.534769 0.2272 MDMin: 72 16:49:54 -1069.535987 0.4361 MDMin: 73 16:49:55 -1069.537656 0.8436 MDMin: 74 16:49:55 -1069.538079 0.5854 MDMin: 75 16:49:57 -1069.538706 0.2691 MDMin: 76 16:49:58 -1069.539387 0.2904 MDMin: 77 16:49:59 -1069.540573 0.7350 MDMin: 78 16:49:59 -1069.541393 0.7813 MDMin: 79 16:50:00 -1069.541550 0.3379 MDMin: 80 16:50:01 -1069.542158 0.3472 MDMin: 81 16:50:02 -1069.542655 0.5996 MDMin: 82 16:50:02 -1069.543568 0.8149 MDMin: 83 16:50:03 -1069.543857 0.3493 MDMin: 84 16:50:04 -1069.544179 0.3336 MDMin: 85 16:50:05 -1069.544680 0.4356 MDMin: 86 16:50:05 -1069.545399 0.8167 MDMin: 87 16:50:06 -1069.546040 0.5447 MDMin: 88 16:50:07 -1069.546094 0.3561 MDMin: 89 16:50:07 -1069.546690 0.3630 MDMin: 90 16:50:08 -1069.547266 0.7988 MDMin: 91 16:50:09 -1069.548200 0.7851 MDMin: 92 16:50:10 -1069.548603 0.3690 MDMin: 93 16:50:11 -1069.548736 0.3783 MDMin: 94 16:50:12 -1069.549943 0.6654 MDMin: 95 16:50:13 -1069.550396 0.8127 MDMin: 96 16:50:14 -1069.551165 0.3773 MDMin: 97 16:50:15 -1069.551377 0.3693 MDMin: 98 16:50:16 -1069.552065 0.5075 MDMin: 99 16:50:16 -1069.553543 0.7816 MDMin: 100 16:50:17 -1069.553631 0.4819 MDMin: 101 16:50:18 -1069.554546 0.2880 MDMin: 102 16:50:19 -1069.554629 0.3382 MDMin: 103 16:50:19 -1069.556451 0.7606 MDMin: 104 16:50:20 -1069.557511 0.6621 MDMin: 105 16:50:21 -1069.557823 0.1866 MDMin: 106 16:50:22 -1069.558548 0.2579 MDMin: 107 16:50:23 -1069.559604 0.6121 MDMin: 108 16:50:23 -1069.561526 0.6770 MDMin: 109 16:50:24 -1069.561780 0.2030 MDMin: 110 16:50:25 -1069.562527 0.2116 MDMin: 111 16:50:25 -1069.563764 0.4723 MDMin: 112 16:50:27 -1069.565462 0.6052 MDMin: 113 16:50:28 -1069.566354 0.2630 MDMin: 114 16:50:29 -1069.566748 0.1533 MDMin: 115 16:50:30 -1069.567967 0.3151 MDMin: 116 16:50:30 -1069.569626 0.5269 MDMin: 117 16:50:31 -1069.571332 0.3411 MDMin: 118 16:50:33 -1069.571338 0.1024 MDMin: 119 16:50:33 -1069.572517 0.1650 MDMin: 120 16:50:34 -1069.574178 0.4234 MDMin: 121 16:50:35 -1069.576830 0.4222 MDMin: 122 16:50:37 -1069.577264 0.1064 MDMin: 123 16:50:37 -1069.577954 0.1232 MDMin: 124 16:50:38 -1069.579828 0.2919 MDMin: 125 16:50:40 -1069.581994 0.3805 MDMin: 126 16:50:40 -1069.583226 0.1574 MDMin: 127 16:50:41 -1069.583540 0.1064 MDMin: 128 16:50:42 -1069.585193 0.2095 MDMin: 129 16:50:42 -1069.587120 0.3475 MDMin: 130 16:50:43 -1069.589411 0.2353 MDMin: 131 16:50:44 -1069.589268 0.0891 MDMin: 132 16:50:45 -1069.591028 0.1530 MDMin: 133 16:50:45 -1069.592448 0.3164 MDMin: 134 16:50:46 -1069.595816 0.3061 MDMin: 135 16:50:46 -1069.595750 0.1261 MDMin: 136 16:50:47 -1069.597444 0.1412 MDMin: 137 16:50:48 -1069.598825 0.2482 MDMin: 138 16:50:49 -1069.601587 0.3058 MDMin: 139 16:50:50 -1069.602853 0.1729 MDMin: 140 16:50:50 -1069.603740 0.1404 MDMin: 141 16:50:51 -1069.605688 0.2094 MDMin: 142 16:50:51 -1069.607559 0.2930 MDMin: 143 16:50:52 -1069.610382 0.2181 MDMin: 144 16:50:53 -1069.610296 0.1482 MDMin: 145 16:50:53 -1069.613331 0.1860 MDMin: 146 16:50:54 -1069.613840 0.2731 MDMin: 147 16:50:55 -1069.618116 0.2457 MDMin: 148 16:50:56 -1069.617630 0.2068 MDMin: 149 16:50:57 -1069.621261 0.1821 MDMin: 150 16:50:58 -1069.621593 0.2171 MDMin: 151 16:50:59 -1069.625226 0.2404 MDMin: 152 16:51:00 -1069.626579 0.2197 MDMin: 153 16:51:00 -1069.628854 0.1897 MDMin: 154 16:51:01 -1069.631013 0.2093 MDMin: 155 16:51:02 -1069.632967 0.2317 MDMin: 156 16:51:03 -1069.636579 0.2261 MDMin: 157 16:51:04 -1069.637110 0.1983 MDMin: 158 16:51:04 -1069.641688 0.2047 MDMin: 159 16:51:05 -1069.641453 0.2213 MDMin: 160 16:51:06 -1069.647667 0.2255 MDMin: 161 16:51:07 -1069.646264 0.2653 MDMin: 162 16:51:07 -1069.653115 0.2120 MDMin: 163 16:51:08 -1069.651713 0.2313 MDMin: 164 16:51:08 -1069.658371 0.2138 MDMin: 165 16:51:09 -1069.658439 0.2523 MDMin: 166 16:51:09 -1069.664912 0.2125 MDMin: 167 16:51:10 -1069.664859 0.1649 MDMin: 168 16:51:10 -1069.669985 0.1901 MDMin: 169 16:51:10 -1069.672748 0.2231 MDMin: 170 16:51:11 -1069.677209 0.2151 MDMin: 171 16:51:11 -1069.680721 0.1739 MDMin: 172 16:51:12 -1069.683196 0.1771 MDMin: 173 16:51:12 -1069.689255 0.1953 MDMin: 174 16:51:14 -1069.690938 0.2010 MDMin: 175 16:51:15 -1069.698802 0.1748 MDMin: 176 16:51:15 -1069.698068 0.1678 MDMin: 177 16:51:16 -1069.708499 0.1717 MDMin: 178 16:51:16 -1069.706365 0.1784 MDMin: 179 16:51:17 -1069.717468 0.1639 MDMin: 180 16:51:18 -1069.716314 0.2408 MDMin: 181 16:51:18 -1069.728648 0.1831 MDMin: 182 16:51:19 -1069.726871 0.2199 MDMin: 183 16:51:20 -1069.738605 0.1725 MDMin: 184 16:51:20 -1069.738319 0.2594 MDMin: 185 16:51:21 -1069.752692 0.2134 MDMin: 186 16:51:21 -1069.750263 0.1624 MDMin: 187 16:51:22 -1069.762037 0.1729 MDMin: 188 16:51:23 -1069.764388 0.2371 MDMin: 189 16:51:23 -1069.776693 0.2363 MDMin: 190 16:51:24 -1069.779504 0.2148 MDMin: 191 16:51:24 -1069.788828 0.1943 MDMin: 192 16:51:25 -1069.794301 0.2285 MDMin: 193 16:51:25 -1069.803592 0.2313 MDMin: 194 16:51:26 -1069.811358 0.2370 MDMin: 195 16:51:27 -1069.818123 0.2145 MDMin: 196 16:51:27 -1069.828057 0.2302 MDMin: 197 16:51:28 -1069.833571 0.2251 MDMin: 198 16:51:28 -1069.846417 0.2390 MDMin: 199 16:51:28 -1069.849704 0.2234 MDMin: 200 16:51:29 -1069.865042 0.2333 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1069.862641 Iterations: 17 Function evaluations: 34 Formation Energy: -3.8261159089972807 Migration Energy: -0.24332491568270598 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:51:32 -1839.161242 3.0426 MDMin: 1 16:51:33 -1841.569585 1.2806 MDMin: 2 16:51:34 -1844.096018 1.2741 MDMin: 3 16:51:35 -1845.284449 2.9729 MDMin: 4 16:51:36 -1845.987445 2.2997 MDMin: 5 16:51:36 -1846.422887 1.4183 MDMin: 6 16:51:36 -1846.839280 1.5683 MDMin: 7 16:51:37 -1847.130855 2.4349 MDMin: 8 16:51:38 -1847.522556 1.6845 MDMin: 9 16:51:38 -1847.872240 0.9958 MDMin: 10 16:51:39 -1848.200252 1.7311 MDMin: 11 16:51:39 -1848.459117 2.9522 MDMin: 12 16:51:40 -1848.775409 2.3341 MDMin: 13 16:51:40 -1849.066672 1.0321 MDMin: 14 16:51:41 -1849.359230 1.5515 MDMin: 15 16:51:42 -1849.654309 3.0012 MDMin: 16 16:51:43 -1849.897659 2.7879 MDMin: 17 16:51:44 -1850.113365 1.0634 MDMin: 18 16:51:45 -1850.348664 1.3460 MDMin: 19 16:51:46 -1850.623602 2.6514 MDMin: 20 16:51:47 -1850.814507 2.7798 MDMin: 21 16:51:48 -1850.966254 1.1129 MDMin: 22 16:51:48 -1851.125137 1.0719 MDMin: 23 16:51:49 -1851.330867 2.0790 MDMin: 24 16:51:50 -1851.472712 2.5607 MDMin: 25 16:51:51 -1851.573088 1.2815 MDMin: 26 16:51:52 -1851.664240 0.8083 MDMin: 27 16:51:53 -1851.799371 1.5112 MDMin: 28 16:51:53 -1851.910062 2.3975 MDMin: 29 16:51:54 -1851.980060 1.5948 MDMin: 30 16:51:54 -1852.033719 0.6707 MDMin: 31 16:51:55 -1852.124341 1.0508 MDMin: 32 16:51:55 -1852.220497 2.2240 MDMin: 33 16:51:55 -1852.274647 1.9339 MDMin: 34 16:51:55 -1852.312097 0.6255 MDMin: 35 16:51:56 -1852.368004 0.8251 MDMin: 36 16:51:56 -1852.442859 1.7913 MDMin: 37 16:51:56 -1852.490075 2.0396 MDMin: 38 16:51:56 -1852.521662 0.9428 MDMin: 39 16:51:56 -1852.555178 0.6824 MDMin: 40 16:51:57 -1852.610890 1.2976 MDMin: 41 16:51:57 -1852.658471 2.0726 MDMin: 42 16:51:57 -1852.688878 1.5102 MDMin: 43 16:51:57 -1852.712101 0.5895 MDMin: 44 16:51:58 -1852.753788 0.9431 MDMin: 45 16:51:59 -1852.802646 2.0087 MDMin: 46 16:51:59 -1852.832478 2.0159 MDMin: 47 16:52:00 -1852.852214 0.7365 MDMin: 48 16:52:01 -1852.880641 0.8057 MDMin: 49 16:52:01 -1852.921657 1.7012 MDMin: 50 16:52:02 -1852.951274 2.1992 MDMin: 51 16:52:03 -1852.970095 1.1765 MDMin: 52 16:52:03 -1852.989200 0.7248 MDMin: 53 16:52:04 -1853.019960 1.3291 MDMin: 54 16:52:05 -1853.050564 2.2607 MDMin: 55 16:52:05 -1853.069059 1.7329 MDMin: 56 16:52:06 -1853.084292 0.7398 MDMin: 57 16:52:07 -1853.106908 1.1033 MDMin: 58 16:52:07 -1853.136398 2.1409 MDMin: 59 16:52:08 -1853.154988 2.1016 MDMin: 60 16:52:09 -1853.169274 0.9682 MDMin: 61 16:52:09 -1853.186050 0.9880 MDMin: 62 16:52:10 -1853.211924 1.8007 MDMin: 63 16:52:11 -1853.231974 2.2184 MDMin: 64 16:52:12 -1853.246856 1.3697 MDMin: 65 16:52:13 -1853.260473 0.8739 MDMin: 66 16:52:13 -1853.282972 1.4021 MDMin: 67 16:52:13 -1853.305841 2.2255 MDMin: 68 16:52:14 -1853.321979 1.8096 MDMin: 69 16:52:15 -1853.334311 0.8148 MDMin: 70 16:52:15 -1853.354096 1.1072 MDMin: 71 16:52:16 -1853.379259 2.0967 MDMin: 72 16:52:16 -1853.397145 2.1298 MDMin: 73 16:52:16 -1853.409429 0.9177 MDMin: 74 16:52:16 -1853.426555 0.9320 MDMin: 75 16:52:17 -1853.451526 1.7937 MDMin: 76 16:52:18 -1853.472187 2.2452 MDMin: 77 16:52:19 -1853.485638 1.2159 MDMin: 78 16:52:19 -1853.500922 0.7939 MDMin: 79 16:52:20 -1853.524966 1.4099 MDMin: 80 16:52:20 -1853.551064 2.2530 MDMin: 81 16:52:20 -1853.567550 1.6286 MDMin: 82 16:52:21 -1853.583385 0.7130 MDMin: 83 16:52:21 -1853.608234 1.1097 MDMin: 84 16:52:22 -1853.643040 2.1363 MDMin: 85 16:52:22 -1853.665731 1.9520 MDMin: 86 16:52:23 -1853.684881 0.7909 MDMin: 87 16:52:23 -1853.713207 0.9338 MDMin: 88 16:52:24 -1853.756281 1.8118 MDMin: 89 16:52:25 -1853.790465 2.0353 MDMin: 90 16:52:25 -1853.816030 1.0522 MDMin: 91 16:52:26 -1853.845901 0.7809 MDMin: 92 16:52:26 -1853.896440 1.3728 MDMin: 93 16:52:27 -1853.918576 2.0297 MDMin: 94 16:52:28 -1853.981579 1.4870 MDMin: 95 16:52:28 -1854.011743 0.5702 MDMin: 96 16:52:29 -1854.073007 0.9529 MDMin: 97 16:52:30 -1853.926707 2.0479 MDMin: 98 16:52:31 -1853.957965 1.9755 MDMin: 99 16:52:32 -1854.205167 1.0061 MDMin: 100 16:52:33 -1854.244882 0.7096 MDMin: 101 16:52:33 -1854.192029 1.1039 MDMin: 102 16:52:34 -1854.087630 1.6034 MDMin: 103 16:52:35 -1854.151100 1.3570 MDMin: 104 16:52:35 -1854.235649 0.9018 MDMin: 105 16:52:36 -1854.228820 0.9784 MDMin: 106 16:52:37 -1854.172395 1.2995 MDMin: 107 16:52:37 -1854.161826 1.3624 MDMin: 108 16:52:37 -1854.211822 1.1283 MDMin: 109 16:52:38 -1854.235365 1.0201 MDMin: 110 16:52:38 -1854.213523 1.1556 MDMin: 111 16:52:39 -1854.192231 1.2775 MDMin: 112 16:52:40 -1854.206978 1.2190 MDMin: 113 16:52:41 -1854.235610 1.0878 MDMin: 114 16:52:42 -1854.235807 1.0988 MDMin: 115 16:52:42 -1854.224362 1.1758 MDMin: 116 16:52:43 -1854.224694 1.1887 MDMin: 117 16:52:44 -1854.244181 1.1022 MDMin: 118 16:52:44 -1854.253989 1.0602 MDMin: 119 16:52:45 -1854.253984 1.0781 MDMin: 120 16:52:46 -1854.253453 1.0950 MDMin: 121 16:52:46 -1854.264337 1.0532 MDMin: 122 16:52:47 -1854.274282 1.0058 MDMin: 123 16:52:48 -1854.280193 0.9927 MDMin: 124 16:52:49 -1854.282092 0.9930 MDMin: 125 16:52:49 -1854.288841 0.9745 MDMin: 126 16:52:50 -1854.296199 0.9401 MDMin: 127 16:52:51 -1854.303606 0.9155 MDMin: 128 16:52:52 -1854.307393 0.9037 MDMin: 129 16:52:52 -1854.313025 0.8896 MDMin: 130 16:52:53 -1854.318400 0.8669 MDMin: 131 16:52:54 -1854.325332 0.8424 MDMin: 132 16:52:54 -1854.329789 0.8254 MDMin: 133 16:52:55 -1854.335304 0.8102 MDMin: 134 16:52:56 -1854.339720 0.7934 MDMin: 135 16:52:56 -1854.345861 0.7726 MDMin: 136 16:52:57 -1854.350235 0.7558 MDMin: 137 16:52:57 -1854.355699 0.7398 MDMin: 138 16:52:58 -1854.359650 0.7266 MDMin: 139 16:52:58 -1854.365119 0.7106 MDMin: 140 16:52:59 -1854.369078 0.6976 MDMin: 141 16:52:59 -1854.374378 0.6835 MDMin: 142 16:53:00 -1854.378171 0.6726 MDMin: 143 16:53:00 -1854.383495 0.6592 MDMin: 144 16:53:01 -1854.387365 0.6485 MDMin: 145 16:53:02 -1854.392760 0.6358 MDMin: 146 16:53:03 -1854.396640 0.6263 MDMin: 147 16:53:03 -1854.402137 0.6147 MDMin: 148 16:53:04 -1854.406104 0.6060 MDMin: 149 16:53:04 -1854.411774 0.5954 MDMin: 150 16:53:05 -1854.415844 0.5879 MDMin: 151 16:53:06 -1854.421731 0.5787 MDMin: 152 16:53:06 -1854.425957 0.5724 MDMin: 153 16:53:07 -1854.432140 0.5645 MDMin: 154 16:53:08 -1854.436594 0.5594 MDMin: 155 16:53:08 -1854.443130 0.5530 MDMin: 156 16:53:09 -1854.447855 0.5496 MDMin: 157 16:53:09 -1854.454785 0.5453 MDMin: 158 16:53:10 -1854.459846 0.5440 MDMin: 159 16:53:11 -1854.467255 0.5420 MDMin: 160 16:53:11 -1854.472790 0.5423 MDMin: 161 16:53:12 -1854.480843 0.5420 MDMin: 162 16:53:12 -1854.487022 0.5434 MDMin: 163 16:53:13 -1854.495864 0.5444 MDMin: 164 16:53:14 -1854.502846 0.5469 MDMin: 165 16:53:14 -1854.512622 0.5495 MDMin: 166 16:53:15 -1854.520551 0.5530 MDMin: 167 16:53:16 -1854.531387 0.5564 MDMin: 168 16:53:17 -1854.540418 0.5591 MDMin: 169 16:53:17 -1854.552452 0.5613 MDMin: 170 16:53:18 -1854.562666 0.5616 MDMin: 171 16:53:18 -1854.575900 0.5620 MDMin: 172 16:53:19 -1854.587244 0.5598 MDMin: 173 16:53:20 -1854.601519 0.5586 MDMin: 174 16:53:20 -1854.613792 0.5541 MDMin: 175 16:53:21 -1854.628867 0.5516 MDMin: 176 16:53:21 -1854.641852 0.5442 MDMin: 177 16:53:22 -1854.657486 0.5403 MDMin: 178 16:53:22 -1854.670904 0.5306 MDMin: 179 16:53:23 -1854.686789 0.5259 MDMin: 180 16:53:23 -1854.700359 0.5145 MDMin: 181 16:53:24 -1854.716240 0.5095 MDMin: 182 16:53:25 -1854.729735 0.4970 MDMin: 183 16:53:25 -1854.745354 0.4926 MDMin: 184 16:53:26 -1854.758579 0.4800 MDMin: 185 16:53:26 -1854.773744 0.4773 MDMin: 186 16:53:27 -1854.786588 0.4652 MDMin: 187 16:53:28 -1854.801179 0.4648 MDMin: 188 16:53:28 -1854.813581 0.4534 MDMin: 189 16:53:29 -1854.827497 0.4558 MDMin: 190 16:53:30 -1854.839391 0.4454 MDMin: 191 16:53:30 -1854.852532 0.4508 MDMin: 192 16:53:30 -1854.863863 0.4416 MDMin: 193 16:53:31 -1854.876167 0.4502 MDMin: 194 16:53:32 -1854.886935 0.4418 MDMin: 195 16:53:32 -1854.898395 0.4530 MDMin: 196 16:53:33 -1854.908612 0.4452 MDMin: 197 16:53:33 -1854.919281 0.4579 MDMin: 198 16:53:34 -1854.929063 0.4486 MDMin: 199 16:53:35 -1854.939121 0.4598 MDMin: 200 16:53:35 -1854.948521 0.4485 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1856.794243 Iterations: 18 Function evaluations: 36 Formation Energy: -9.235286700975621 Migration Energy: -2.7522533098465374 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:53:41 -2927.012607 2.8487 MDMin: 1 16:53:42 -2930.583683 1.2140 MDMin: 2 16:53:43 -2935.083901 1.2275 MDMin: 3 16:53:43 -2937.338480 3.1452 MDMin: 4 16:53:44 -2938.183592 3.3279 MDMin: 5 16:53:45 -2939.431026 1.6198 MDMin: 6 16:53:45 -2940.152790 1.4321 MDMin: 7 16:53:46 -2940.711719 2.3697 MDMin: 8 16:53:47 -2941.029005 3.0513 MDMin: 9 16:53:47 -2942.162218 1.9053 MDMin: 10 16:53:48 -2942.911278 1.3814 MDMin: 11 16:53:49 -2943.354033 2.1913 MDMin: 12 16:53:50 -2943.289104 3.2640 MDMin: 13 16:53:50 -2944.304854 2.3587 MDMin: 14 16:53:51 -2945.146558 1.2303 MDMin: 15 16:53:52 -2945.457982 1.8713 MDMin: 16 16:53:53 -2945.031854 3.2847 MDMin: 17 16:53:53 -2945.726559 2.8097 MDMin: 18 16:53:54 -2946.750099 1.1262 MDMin: 19 16:53:54 -2946.956660 1.5354 MDMin: 20 16:53:55 -2946.420564 3.0518 MDMin: 21 16:53:55 -2946.665827 3.1050 MDMin: 22 16:53:55 -2947.778640 1.2086 MDMin: 23 16:53:56 -2947.951945 1.2232 MDMin: 24 16:53:56 -2947.648932 2.4085 MDMin: 25 16:53:57 -2947.512854 2.9706 MDMin: 26 16:53:58 -2948.370994 1.4734 MDMin: 27 16:53:59 -2948.642349 0.7979 MDMin: 28 16:53:59 -2948.618872 1.4853 MDMin: 29 16:54:00 -2948.290767 2.5630 MDMin: 30 16:54:00 -2948.719913 1.8089 MDMin: 31 16:54:01 -2949.142423 0.7407 MDMin: 32 16:54:02 -2949.214553 1.0194 MDMin: 33 16:54:02 -2949.062293 2.1904 MDMin: 34 16:54:03 -2949.169003 2.2469 MDMin: 35 16:54:04 -2949.541376 0.8274 MDMin: 36 16:54:05 -2949.626495 0.9029 MDMin: 37 16:54:05 -2949.649916 1.9188 MDMin: 38 16:54:06 -2949.667355 2.5555 MDMin: 39 16:54:07 -2949.881599 1.3569 MDMin: 40 16:54:07 -2949.976227 0.5870 MDMin: 41 16:54:08 -2950.065630 1.1871 MDMin: 42 16:54:09 -2950.092145 2.5390 MDMin: 43 16:54:09 -2950.195734 2.0378 MDMin: 44 16:54:10 -2950.300177 0.6627 MDMin: 45 16:54:10 -2950.366856 0.7703 MDMin: 46 16:54:11 -2950.436663 1.6612 MDMin: 47 16:54:11 -2950.489421 1.9463 MDMin: 48 16:54:12 -2950.562726 0.9291 MDMin: 49 16:54:13 -2950.609239 0.4954 MDMin: 50 16:54:13 -2950.678490 0.9822 MDMin: 51 16:54:14 -2950.729207 1.7749 MDMin: 52 16:54:14 -2950.778784 1.3719 MDMin: 53 16:54:15 -2950.817848 0.4900 MDMin: 54 16:54:16 -2950.863936 0.6371 MDMin: 55 16:54:16 -2950.916799 1.2872 MDMin: 56 16:54:17 -2950.953813 1.4236 MDMin: 57 16:54:17 -2950.985088 0.6168 MDMin: 58 16:54:18 -2951.014624 0.4506 MDMin: 59 16:54:18 -2951.059260 0.8615 MDMin: 60 16:54:19 -2951.094585 1.3509 MDMin: 61 16:54:20 -2951.121106 0.9096 MDMin: 62 16:54:20 -2951.141124 0.5170 MDMin: 63 16:54:21 -2951.175671 0.5355 MDMin: 64 16:54:22 -2951.213492 1.1982 MDMin: 65 16:54:22 -2951.236092 1.1344 MDMin: 66 16:54:23 -2951.253021 0.5252 MDMin: 67 16:54:24 -2951.275155 0.5083 MDMin: 68 16:54:24 -2951.305810 0.8406 MDMin: 69 16:54:26 -2951.328303 1.0721 MDMin: 70 16:54:26 -2951.343058 0.5671 MDMin: 71 16:54:27 -2951.356250 0.3765 MDMin: 72 16:54:28 -2951.380538 0.5096 MDMin: 73 16:54:29 -2951.403775 1.0145 MDMin: 74 16:54:30 -2951.418522 0.8332 MDMin: 75 16:54:30 -2951.428286 0.3583 MDMin: 76 16:54:31 -2951.444111 0.3862 MDMin: 77 16:54:31 -2951.465109 0.8389 MDMin: 78 16:54:32 -2951.478260 0.9442 MDMin: 79 16:54:33 -2951.487774 0.4518 MDMin: 80 16:54:34 -2951.497491 0.4614 MDMin: 81 16:54:34 -2951.512919 0.6240 MDMin: 82 16:54:35 -2951.527292 0.9614 MDMin: 83 16:54:36 -2951.535534 0.7036 MDMin: 84 16:54:37 -2951.543471 0.4569 MDMin: 85 16:54:37 -2951.555376 0.4652 MDMin: 86 16:54:39 -2951.568863 0.8917 MDMin: 87 16:54:39 -2951.578610 0.8715 MDMin: 88 16:54:40 -2951.584427 0.3702 MDMin: 89 16:54:41 -2951.594418 0.3781 MDMin: 90 16:54:41 -2951.604253 0.8555 MDMin: 91 16:54:42 -2951.614486 1.1537 MDMin: 92 16:54:43 -2951.620716 0.8216 MDMin: 93 16:54:44 -2951.628054 0.4775 MDMin: 94 16:54:45 -2951.637997 0.8802 MDMin: 95 16:54:46 -2951.646545 1.5303 MDMin: 96 16:54:46 -2951.654946 1.4604 MDMin: 97 16:54:47 -2951.659975 0.6661 MDMin: 98 16:54:48 -2951.668614 0.7196 MDMin: 99 16:54:48 -2951.676726 1.3261 MDMin: 100 16:54:49 -2951.684639 1.7341 MDMin: 101 16:54:50 -2951.692551 1.1181 MDMin: 102 16:54:50 -2951.696796 0.5332 MDMin: 103 16:54:51 -2951.706798 0.8510 MDMin: 104 16:54:51 -2951.711939 1.6406 MDMin: 105 16:54:52 -2951.720012 1.5590 MDMin: 106 16:54:53 -2951.727456 0.6573 MDMin: 107 16:54:53 -2951.733269 0.5494 MDMin: 108 16:54:54 -2951.740017 1.1061 MDMin: 109 16:54:55 -2951.748274 1.5659 MDMin: 110 16:54:55 -2951.754815 1.1152 MDMin: 111 16:54:56 -2951.760417 0.4840 MDMin: 112 16:54:57 -2951.767687 0.6899 MDMin: 113 16:54:57 -2951.773527 1.2708 MDMin: 114 16:54:58 -2951.781368 1.3598 MDMin: 115 16:54:59 -2951.788292 0.6742 MDMin: 116 16:55:00 -2951.792643 0.4435 MDMin: 117 16:55:01 -2951.801254 0.7986 MDMin: 118 16:55:02 -2951.806206 1.3229 MDMin: 119 16:55:03 -2951.814490 1.0393 MDMin: 120 16:55:03 -2951.820498 0.4264 MDMin: 121 16:55:04 -2951.825634 0.4964 MDMin: 122 16:55:05 -2951.834540 0.9718 MDMin: 123 16:55:05 -2951.839316 1.1104 MDMin: 124 16:55:05 -2951.847907 0.6148 MDMin: 125 16:55:05 -2951.852582 0.3408 MDMin: 126 16:55:06 -2951.859396 0.6061 MDMin: 127 16:55:06 -2951.867133 1.0236 MDMin: 128 16:55:07 -2951.873201 0.8946 MDMin: 129 16:55:08 -2951.881293 0.3657 MDMin: 130 16:55:08 -2951.884971 0.4053 MDMin: 131 16:55:09 -2951.893400 0.7542 MDMin: 132 16:55:10 -2951.898241 0.9462 MDMin: 133 16:55:11 -2951.906956 0.5662 MDMin: 134 16:55:12 -2951.911346 0.2932 MDMin: 135 16:55:13 -2951.917576 0.4718 MDMin: 136 16:55:14 -2951.922774 0.8593 MDMin: 137 16:55:14 -2951.929094 0.7745 MDMin: 138 16:55:15 -2951.937571 0.3283 MDMin: 139 16:55:16 -2951.941639 0.3218 MDMin: 140 16:55:17 -2951.947132 0.6096 MDMin: 141 16:55:18 -2951.950041 0.7604 MDMin: 142 16:55:18 -2951.960851 0.4856 MDMin: 143 16:55:19 -2951.966213 0.2674 MDMin: 144 16:55:20 -2951.971360 0.4034 MDMin: 145 16:55:20 -2951.971471 0.6974 MDMin: 146 16:55:21 -2951.981504 0.7002 MDMin: 147 16:55:22 -2951.989601 0.3344 MDMin: 148 16:55:23 -2951.998127 0.3354 MDMin: 149 16:55:23 -2951.997910 0.5785 MDMin: 150 16:55:24 -2952.002631 0.7976 MDMin: 151 16:55:25 -2952.013340 0.5508 MDMin: 152 16:55:25 -2952.026006 0.3290 MDMin: 153 16:55:26 -2952.025848 0.4445 MDMin: 154 16:55:26 -2952.027608 0.7825 MDMin: 155 16:55:27 -2952.036806 0.7474 MDMin: 156 16:55:27 -2952.053400 0.4039 MDMin: 157 16:55:28 -2952.055935 0.3554 MDMin: 158 16:55:29 -2952.058588 0.6202 MDMin: 159 16:55:29 -2952.063782 0.7924 MDMin: 160 16:55:31 -2952.075123 0.5913 MDMin: 161 16:55:31 -2952.086641 0.3400 MDMin: 162 16:55:32 -2952.090558 0.4518 MDMin: 163 16:55:32 -2952.093437 0.7120 MDMin: 164 16:55:33 -2952.094931 0.7231 MDMin: 165 16:55:34 -2952.114628 0.4098 MDMin: 166 16:55:35 -2952.121572 0.3557 MDMin: 167 16:55:36 -2952.123451 0.5388 MDMin: 168 16:55:37 -2952.119648 0.7192 MDMin: 169 16:55:38 -2952.138108 0.5652 MDMin: 170 16:55:39 -2952.149258 0.3695 MDMin: 171 16:55:40 -2952.151227 0.4350 MDMin: 172 16:55:41 -2952.148636 0.6310 MDMin: 173 16:55:41 -2952.158931 0.6386 MDMin: 174 16:55:42 -2952.164407 0.5053 MDMin: 175 16:55:43 -2952.177552 0.4166 MDMin: 176 16:55:43 -2952.175047 0.5654 MDMin: 177 16:55:44 -2952.181102 0.6194 MDMin: 178 16:55:44 -2952.185876 0.5707 MDMin: 179 16:55:45 -2952.199620 0.4535 MDMin: 180 16:55:45 -2952.200826 0.5117 MDMin: 181 16:55:46 -2952.207249 0.5555 MDMin: 182 16:55:47 -2952.205298 0.5959 MDMin: 183 16:55:48 -2952.218242 0.5118 MDMin: 184 16:55:48 -2952.224591 0.4799 MDMin: 185 16:55:49 -2952.227405 0.5033 MDMin: 186 16:55:50 -2952.232024 0.5287 MDMin: 187 16:55:51 -2952.236881 0.5019 MDMin: 188 16:55:52 -2952.244780 0.4541 MDMin: 189 16:55:53 -2952.245868 0.4477 MDMin: 190 16:55:53 -2952.252630 0.4710 MDMin: 191 16:55:54 -2952.254142 0.4724 MDMin: 192 16:55:55 -2952.262650 0.4369 MDMin: 193 16:55:55 -2952.262531 0.4117 MDMin: 194 16:55:55 -2952.270672 0.3798 MDMin: 195 16:55:56 -2952.263328 0.5081 MDMin: 196 16:55:57 -2952.275263 0.4673 MDMin: 197 16:55:58 -2952.278314 0.4212 MDMin: 198 16:55:58 -2952.286127 0.3184 MDMin: 199 16:55:59 -2952.280181 0.4368 MDMin: 200 16:55:59 -2952.288736 0.4570 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2952.126193 Iterations: 18 Function evaluations: 36 Formation Energy: -22.082816610514783 Migration Energy: 1.9579961169820308 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, -0.24332491568270598, -3.8261159089972807] [6, -2.7522533098465374, -9.235286700975621] [7, 1.9579961169820308, -22.082816610514783] [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: [-0.24332491568270598, -2.7522533098465374] Fitting Results: (array([ -6.19858352, 744.40732574]), 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: [-2.7522533098465374, 1.9579961169820308] Fitting Results: (array([ 9.969129 , -2747.81857901]), 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: [-0.24332491568270598, -2.7522533098465374, 1.9579961169820308] Fitting Results: (array([ 1.04936274, -269.26010856]), array([10.13867966]), 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: [-3.8261159089972807, -9.235286700975621] Fitting Results: (array([ -16.66546636, 1604.91880641]), 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: [-9.235286700975621, -22.082816610514783] Fitting Results: (array([ -43.93373362, 7494.86453494]), 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: [-3.8261159089972807, -9.235286700975621, -22.082816610514783] Fitting Results: (array([ -28.88976436, 3314.55796998]), array([28.84027044]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [9.969129000406996, 8.919766256954711] Vacancy Formation Energy: [-43.93373362201446, 15.043969261301502] 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" 9.969129000406996 "source-unit" "eV" "source-std-uncert-value" 8.919766256954711 } "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" 2.8599988371133813 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599988371133813 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599988371133813 "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" -43.93373362201446 "source-unit" "eV" "source-std-uncert-value" 15.043969261301502 } "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" 2.8599988371133813 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599988371133813 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599988371133813 "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" -8.56058794930335 "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" 2.8599988371133813 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8599988371133813 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8599988371133813 "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" ] } } ]