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: Mo EAM_Dynamo_ZhouJohnsonWadley_2004_Mo__MO_271256517527_005 bcc [3.150153368711472] 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 16:50:02 -1690.538785 1.3125 MDMin: 1 16:50:03 -1690.787241 0.9757 MDMin: 2 16:50:03 -1691.116855 0.4542 MDMin: 3 16:50:03 -1691.166593 0.2265 MDMin: 4 16:50:03 -1691.177643 0.1283 MDMin: 5 16:50:04 -1691.183523 0.0976 MDMin: 6 16:50:04 -1691.185376 0.0649 MDMin: 7 16:50:05 -1691.187100 0.0658 MDMin: 8 16:50:06 -1691.188091 0.0424 MDMin: 9 16:50:07 -1691.188842 0.0502 MDMin: 10 16:50:08 -1691.189361 0.0517 MDMin: 11 16:50:09 -1691.189633 0.0331 MDMin: 12 16:50:10 -1691.189869 0.0349 MDMin: 13 16:50:11 -1691.190085 0.0325 MDMin: 14 16:50:11 -1691.190240 0.0264 MDMin: 15 16:50:12 -1691.190348 0.0273 MDMin: 16 16:50:13 -1691.190451 0.0208 MDMin: 17 16:50:14 -1691.190545 0.0205 MDMin: 18 16:50:15 -1691.190614 0.0171 MDMin: 19 16:50:16 -1691.190668 0.0163 MDMin: 20 16:50:16 -1691.190722 0.0166 MDMin: 21 16:50:16 -1691.190770 0.0170 MDMin: 22 16:50:17 -1691.190807 0.0174 MDMin: 23 16:50:18 -1691.190836 0.0178 MDMin: 24 16:50:19 -1691.190867 0.0183 MDMin: 25 16:50:20 -1691.190894 0.0208 MDMin: 26 16:50:21 -1691.190914 0.0236 MDMin: 27 16:50:22 -1691.190931 0.0267 MDMin: 28 16:50:24 -1691.190948 0.0312 MDMin: 29 16:50:25 -1691.190964 0.0369 MDMin: 30 16:50:26 -1691.190975 0.0431 MDMin: 31 16:50:26 -1691.190984 0.0499 MDMin: 32 16:50:28 -1691.190993 0.0590 MDMin: 33 16:50:28 -1691.191001 0.0706 MDMin: 34 16:50:29 -1691.191007 0.0832 MDMin: 35 16:50:30 -1691.191012 0.0966 MDMin: 36 16:50:31 -1691.191016 0.1131 MDMin: 37 16:50:33 -1691.191019 0.1324 MDMin: 38 16:50:34 -1691.191022 0.1525 MDMin: 39 16:50:35 -1691.191024 0.1717 MDMin: 40 16:50:37 -1691.191025 0.1909 MDMin: 41 16:50:39 -1691.191027 0.2093 MDMin: 42 16:50:40 -1691.191027 0.2239 MDMin: 43 16:50:42 -1691.191028 0.2330 MDMin: 44 16:50:43 -1691.191028 0.2373 MDMin: 45 16:50:44 -1691.191028 0.2355 MDMin: 46 16:50:45 -1691.191027 0.2280 MDMin: 47 16:50:47 -1691.191027 0.2174 MDMin: 48 16:50:48 -1691.191026 0.2034 MDMin: 49 16:50:49 -1691.191005 0.1332 MDMin: 50 16:50:50 -1691.190976 0.1315 MDMin: 51 16:50:51 -1691.190918 0.1264 MDMin: 52 16:50:51 -1691.190848 0.1168 MDMin: 53 16:50:52 -1691.190817 0.1117 MDMin: 54 16:50:53 -1691.190802 0.1087 MDMin: 55 16:50:54 -1691.190759 0.0981 MDMin: 56 16:50:55 -1691.190703 0.0802 MDMin: 57 16:50:57 -1691.190668 0.0692 MDMin: 58 16:50:58 -1691.190658 0.0759 MDMin: 59 16:50:58 -1691.190643 0.0886 MDMin: 60 16:50:59 -1691.190624 0.1116 MDMin: 61 16:51:01 -1691.190612 0.1384 MDMin: 62 16:51:03 -1691.190609 0.1534 MDMin: 63 16:51:05 -1691.190607 0.1660 MDMin: 64 16:51:06 -1691.190608 0.1895 MDMin: 65 16:51:06 -1691.190614 0.2187 MDMin: 66 16:51:07 -1691.190622 0.2356 MDMin: 67 16:51:09 -1691.190628 0.2426 MDMin: 68 16:51:10 -1691.190640 0.2495 MDMin: 69 16:51:12 -1691.190660 0.2494 MDMin: 70 16:51:16 -1691.190679 0.2399 MDMin: 71 16:51:17 -1691.190689 0.2323 MDMin: 72 16:51:19 -1691.190709 0.2160 MDMin: 73 16:51:22 -1691.190743 0.1856 MDMin: 74 16:51:23 -1691.190770 0.1637 MDMin: 75 16:51:24 -1691.190782 0.1547 MDMin: 76 16:51:26 -1691.190816 0.1298 MDMin: 77 16:51:27 -1691.190880 0.0919 MDMin: 78 16:51:29 -1691.190970 0.0556 MDMin: 79 16:51:31 -1691.190946 0.0951 MDMin: 80 16:51:32 -1691.190923 0.0992 MDMin: 81 16:51:34 -1691.190855 0.1101 MDMin: 82 16:51:36 -1691.190763 0.1221 MDMin: 83 16:51:38 -1691.190693 0.1242 MDMin: 84 16:51:40 -1691.190677 0.1229 MDMin: 85 16:51:43 -1691.190661 0.1206 MDMin: 86 16:51:44 -1691.190634 0.1114 MDMin: 87 16:51:44 -1691.190613 0.0933 MDMin: 88 16:51:47 -1691.190611 0.0823 MDMin: 89 16:51:48 -1691.190612 0.0786 MDMin: 90 16:51:49 -1691.190624 0.0649 MDMin: 91 16:51:51 -1691.190654 0.0514 MDMin: 92 16:51:52 -1691.190671 0.0466 MDMin: 93 16:51:54 -1691.190684 0.0435 MDMin: 94 16:51:56 -1691.190724 0.0359 MDMin: 95 16:51:57 -1691.190808 0.0265 MDMin: 96 16:51:59 -1691.190938 0.0292 MDMin: 97 16:52:01 -1691.191010 0.0308 MDMin: 98 16:52:04 -1691.191035 0.0313 MDMin: 99 16:52:04 -1691.191127 0.0333 MDMin: 100 16:52:06 -1691.191250 0.0364 MDMin: 101 16:52:07 -1691.191328 0.0385 MDMin: 102 16:52:08 -1691.191370 0.0398 MDMin: 103 16:52:10 -1691.191458 0.0427 MDMin: 104 16:52:11 -1691.191595 0.0478 MDMin: 105 16:52:11 -1691.191719 0.0535 MDMin: 106 16:52:11 -1691.191779 0.0567 MDMin: 107 16:52:13 -1691.191842 0.0604 MDMin: 108 16:52:15 -1691.191951 0.0677 MDMin: 109 16:52:17 -1691.192083 0.0779 MDMin: 110 16:52:18 -1691.192172 0.0865 MDMin: 111 16:52:20 -1691.192233 0.0933 MDMin: 112 16:52:21 -1691.192329 0.1048 MDMin: 113 16:52:23 -1691.192456 0.1226 MDMin: 114 16:52:25 -1691.192561 0.1401 MDMin: 115 16:52:27 -1691.192630 0.1535 MDMin: 116 16:52:29 -1691.192714 0.1707 MDMin: 117 16:52:30 -1691.192826 0.1953 MDMin: 118 16:52:32 -1691.192933 0.2205 MDMin: 119 16:52:34 -1691.193012 0.2385 MDMin: 120 16:52:35 -1691.193089 0.2549 MDMin: 121 16:52:37 -1691.193189 0.2722 MDMin: 122 16:52:38 -1691.193294 0.2830 MDMin: 123 16:52:39 -1691.193375 0.2853 MDMin: 124 16:52:40 -1691.193448 0.2817 MDMin: 125 16:52:43 -1691.193541 0.2710 MDMin: 126 16:52:44 -1691.193642 0.2512 MDMin: 127 16:52:45 -1691.193719 0.2331 MDMin: 128 16:52:47 -1691.193787 0.2155 MDMin: 129 16:52:48 -1691.193878 0.1913 MDMin: 130 16:52:49 -1691.193978 0.1651 MDMin: 131 16:52:51 -1691.194049 0.1477 MDMin: 132 16:52:53 -1691.194112 0.1333 MDMin: 133 16:52:54 -1691.194202 0.1147 MDMin: 134 16:52:56 -1691.194303 0.0960 MDMin: 135 16:52:57 -1691.194368 0.0856 MDMin: 136 16:52:57 -1691.194425 0.0773 MDMin: 137 16:53:00 -1691.194516 0.0655 MDMin: 138 16:53:03 -1691.194621 0.0540 MDMin: 139 16:53:05 -1691.194681 0.0485 MDMin: 140 16:53:06 -1691.194729 0.0444 MDMin: 141 16:53:07 -1691.194821 0.0372 MDMin: 142 16:53:09 -1691.194944 0.0295 MDMin: 143 16:53:10 -1691.195005 0.0294 MDMin: 144 16:53:12 -1691.195036 0.0294 MDMin: 145 16:53:14 -1691.195132 0.0293 MDMin: 146 16:53:15 -1691.195286 0.0291 MDMin: 147 16:53:16 -1691.195403 0.0289 MDMin: 148 16:53:17 -1691.195430 0.0288 MDMin: 149 16:53:20 -1691.195538 0.0285 MDMin: 150 16:53:22 -1691.195617 0.0282 MDMin: 151 16:53:23 -1691.195647 0.0281 MDMin: 152 16:53:25 -1691.195727 0.0278 MDMin: 153 16:53:26 -1691.195861 0.0273 MDMin: 154 16:53:27 -1691.196046 0.0267 MDMin: 155 16:53:30 -1691.196188 0.0260 MDMin: 156 16:53:32 -1691.196212 0.0259 MDMin: 157 16:53:34 -1691.196290 0.0256 MDMin: 158 16:53:36 -1691.196397 0.0251 MDMin: 159 16:53:38 -1691.196464 0.0249 MDMin: 160 16:53:40 -1691.196486 0.0248 MDMin: 161 16:53:43 -1691.196547 0.0245 MDMin: 162 16:53:44 -1691.196642 0.0241 MDMin: 163 16:53:45 -1691.196746 0.0236 MDMin: 164 16:53:47 -1691.196784 0.0234 MDMin: 165 16:53:49 -1691.196801 0.0233 MDMin: 166 16:53:49 -1691.196855 0.0230 MDMin: 167 16:53:51 -1691.196928 0.0227 MDMin: 168 16:53:52 -1691.196981 0.0224 MDMin: 169 16:53:55 -1691.197003 0.0223 MDMin: 170 16:53:57 -1691.197043 0.0221 MDMin: 171 16:54:00 -1691.197097 0.0218 MDMin: 172 16:54:01 -1691.197131 0.0216 MDMin: 173 16:54:02 -1691.197148 0.0215 MDMin: 174 16:54:04 -1691.197185 0.0213 MDMin: 175 16:54:05 -1691.197241 0.0210 MDMin: 176 16:54:07 -1691.197283 0.0208 MDMin: 177 16:54:09 -1691.197299 0.0207 MDMin: 178 16:54:12 -1691.197329 0.0205 MDMin: 179 16:54:14 -1691.197375 0.0203 MDMin: 180 16:54:18 -1691.197414 0.0201 MDMin: 181 16:54:20 -1691.197430 0.0200 MDMin: 182 16:54:23 -1691.197453 0.0198 MDMin: 183 16:54:25 -1691.197488 0.0196 MDMin: 184 16:54:27 -1691.197523 0.0193 MDMin: 185 16:54:29 -1691.197540 0.0192 MDMin: 186 16:54:30 -1691.197556 0.0191 MDMin: 187 16:54:31 -1691.197585 0.0189 MDMin: 188 16:54:33 -1691.197618 0.0187 MDMin: 189 16:54:34 -1691.197636 0.0186 MDMin: 190 16:54:36 -1691.197648 0.0185 MDMin: 191 16:54:38 -1691.197672 0.0184 MDMin: 192 16:54:40 -1691.197706 0.0181 MDMin: 193 16:54:42 -1691.197728 0.0180 MDMin: 194 16:54:44 -1691.197738 0.0179 MDMin: 195 16:54:45 -1691.197759 0.0177 MDMin: 196 16:54:47 -1691.197255 0.0497 MDMin: 197 16:54:49 -1691.197010 0.0380 MDMin: 198 16:54:51 -1691.196588 0.0368 MDMin: 199 16:54:54 -1691.196235 0.0363 MDMin: 200 16:54:56 -1691.196112 0.0361 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1691.300766 Iterations: 14 Function evaluations: 28 Formation Energy: 2.9535341102796338 Migration Energy: 1.4366531920645684 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:54:58 -2929.963517 1.3118 MDMin: 1 16:54:59 -2930.211846 0.9755 MDMin: 2 16:55:01 -2930.540673 0.4537 MDMin: 3 16:55:02 -2930.592042 0.2259 MDMin: 4 16:55:03 -2930.602539 0.1280 MDMin: 5 16:55:05 -2930.608434 0.0959 MDMin: 6 16:55:06 -2930.610125 0.0641 MDMin: 7 16:55:08 -2930.611771 0.0647 MDMin: 8 16:55:08 -2930.612709 0.0427 MDMin: 9 16:55:08 -2930.613424 0.0487 MDMin: 10 16:55:09 -2930.613935 0.0482 MDMin: 11 16:55:12 -2930.614223 0.0335 MDMin: 12 16:55:13 -2930.614468 0.0320 MDMin: 13 16:55:15 -2930.614697 0.0265 MDMin: 14 16:55:16 -2930.614875 0.0216 MDMin: 15 16:55:17 -2930.615007 0.0241 MDMin: 16 16:55:18 -2930.615129 0.0169 MDMin: 17 16:55:18 -2930.615244 0.0176 MDMin: 18 16:55:22 -2930.615337 0.0158 MDMin: 19 16:55:24 -2930.615410 0.0148 MDMin: 20 16:55:25 -2930.615479 0.0149 MDMin: 21 16:55:26 -2930.615542 0.0155 MDMin: 22 16:55:28 -2930.615594 0.0155 MDMin: 23 16:55:29 -2930.615638 0.0158 MDMin: 24 16:55:31 -2930.615681 0.0162 MDMin: 25 16:55:33 -2930.615721 0.0175 MDMin: 26 16:55:34 -2930.615754 0.0199 MDMin: 27 16:55:35 -2930.615783 0.0226 MDMin: 28 16:55:36 -2930.615812 0.0262 MDMin: 29 16:55:38 -2930.615839 0.0309 MDMin: 30 16:55:38 -2930.615861 0.0361 MDMin: 31 16:55:41 -2930.615880 0.0422 MDMin: 32 16:55:44 -2930.615899 0.0499 MDMin: 33 16:55:45 -2930.615916 0.0596 MDMin: 34 16:55:46 -2930.615930 0.0704 MDMin: 35 16:55:49 -2930.615943 0.0825 MDMin: 36 16:55:50 -2930.615955 0.0972 MDMin: 37 16:55:52 -2930.615965 0.1146 MDMin: 38 16:55:54 -2930.615975 0.1334 MDMin: 39 16:55:56 -2930.615982 0.1526 MDMin: 40 16:55:59 -2930.615989 0.1729 MDMin: 41 16:56:00 -2930.615996 0.1934 MDMin: 42 16:56:01 -2930.616001 0.2120 MDMin: 43 16:56:03 -2930.616006 0.2265 MDMin: 44 16:56:04 -2930.616010 0.2366 MDMin: 45 16:56:06 -2930.616013 0.2422 MDMin: 46 16:56:07 -2930.616016 0.2408 MDMin: 47 16:56:08 -2930.616019 0.2347 MDMin: 48 16:56:08 -2930.616021 0.2244 MDMin: 49 16:56:10 -2930.616023 0.2093 MDMin: 50 16:56:10 -2930.616024 0.1927 MDMin: 51 16:56:12 -2930.616025 0.1759 MDMin: 52 16:56:13 -2930.616026 0.1590 MDMin: 53 16:56:15 -2930.616027 0.1410 MDMin: 54 16:56:16 -2930.616018 0.1307 MDMin: 55 16:56:17 -2930.615981 0.1292 MDMin: 56 16:56:18 -2930.615914 0.1250 MDMin: 57 16:56:19 -2930.615846 0.1182 MDMin: 58 16:56:22 -2930.615819 0.1143 MDMin: 59 16:56:22 -2930.615798 0.1110 MDMin: 60 16:56:23 -2930.615756 0.1011 MDMin: 61 16:56:24 -2930.615707 0.0857 MDMin: 62 16:56:26 -2930.615684 0.0761 MDMin: 63 16:56:27 -2930.615676 0.0724 MDMin: 64 16:56:30 -2930.615662 0.0741 MDMin: 65 16:56:33 -2930.615653 0.0994 MDMin: 66 16:56:34 -2930.615658 0.1314 MDMin: 67 16:56:37 -2930.615665 0.1472 MDMin: 68 16:56:38 -2930.615670 0.1567 MDMin: 69 16:56:40 -2930.615687 0.1824 MDMin: 70 16:56:42 -2930.615725 0.2211 MDMin: 71 16:56:43 -2930.615792 0.2527 MDMin: 72 16:56:45 -2930.615856 0.2510 MDMin: 73 16:56:47 -2930.615874 0.2469 MDMin: 74 16:56:50 -2930.615907 0.2347 MDMin: 75 16:56:51 -2930.615971 0.2043 MDMin: 76 16:56:53 -2930.616039 0.1701 MDMin: 77 16:56:55 -2930.616063 0.1596 MDMin: 78 16:56:57 -2930.616097 0.1444 MDMin: 79 16:56:58 -2930.616131 0.1406 MDMin: 80 16:57:00 -2930.616089 0.1383 MDMin: 81 16:57:01 -2930.616024 0.1313 MDMin: 82 16:57:03 -2930.615970 0.1225 MDMin: 83 16:57:06 -2930.615943 0.1167 MDMin: 84 16:57:06 -2930.615902 0.1078 MDMin: 85 16:57:08 -2930.615847 0.0922 MDMin: 86 16:57:09 -2930.615808 0.0810 MDMin: 87 16:57:10 -2930.615790 0.0755 MDMin: 88 16:57:11 -2930.615757 0.0650 MDMin: 89 16:57:12 -2930.615716 0.0510 MDMin: 90 16:57:13 -2930.615695 0.0431 MDMin: 91 16:57:15 -2930.615688 0.0402 MDMin: 92 16:57:17 -2930.615673 0.0330 MDMin: 93 16:57:18 -2930.615665 0.0233 MDMin: 94 16:57:20 -2930.615686 0.0237 MDMin: 95 16:57:22 -2930.615709 0.0246 MDMin: 96 16:57:24 -2930.615717 0.0249 MDMin: 97 16:57:25 -2930.615752 0.0260 MDMin: 98 16:57:26 -2930.615805 0.0275 MDMin: 99 16:57:27 -2930.615836 0.0284 MDMin: 100 16:57:28 -2930.615853 0.0289 MDMin: 101 16:57:31 -2930.615901 0.0304 MDMin: 102 16:57:31 -2930.615988 0.0331 MDMin: 103 16:57:33 -2930.616099 0.0372 MDMin: 104 16:57:35 -2930.616153 0.0395 MDMin: 105 16:57:36 -2930.616175 0.0406 MDMin: 106 16:57:38 -2930.616249 0.0444 MDMin: 107 16:57:40 -2930.616363 0.0511 MDMin: 108 16:57:41 -2930.616466 0.0588 MDMin: 109 16:57:43 -2930.616507 0.0626 MDMin: 110 16:57:44 -2930.616545 0.0662 MDMin: 111 16:57:45 -2930.616625 0.0748 MDMin: 112 16:57:46 -2930.616735 0.0893 MDMin: 113 16:57:47 -2930.616816 0.1023 MDMin: 114 16:57:49 -2930.616856 0.1100 MDMin: 115 16:57:50 -2930.616916 0.1222 MDMin: 116 16:57:50 -2930.617006 0.1432 MDMin: 117 16:57:52 -2930.617090 0.1657 MDMin: 118 16:57:54 -2930.617142 0.1809 MDMin: 119 16:57:55 -2930.617192 0.1968 MDMin: 120 16:57:56 -2930.617268 0.2203 MDMin: 121 16:57:59 -2930.617353 0.2454 MDMin: 122 16:58:01 -2930.617412 0.2609 MDMin: 123 16:58:02 -2930.617460 0.2706 MDMin: 124 16:58:04 -2930.617529 0.2791 MDMin: 125 16:58:06 -2930.617611 0.2798 MDMin: 126 16:58:09 -2930.617671 0.2729 MDMin: 127 16:58:11 -2930.617717 0.2647 MDMin: 128 16:58:12 -2930.617783 0.2479 MDMin: 129 16:58:13 -2930.617864 0.2218 MDMin: 130 16:58:15 -2930.617923 0.2021 MDMin: 131 16:58:17 -2930.617964 0.1882 MDMin: 132 16:58:20 -2930.618032 0.1653 MDMin: 133 16:58:22 -2930.618118 0.1373 MDMin: 134 16:58:24 -2930.618174 0.1223 MDMin: 135 16:58:26 -2930.618209 0.1134 MDMin: 136 16:58:29 -2930.618282 0.0961 MDMin: 137 16:58:30 -2930.618387 0.0742 MDMin: 138 16:58:31 -2930.618448 0.0646 MDMin: 139 16:58:32 -2930.618473 0.0611 MDMin: 140 16:58:33 -2930.618556 0.0502 MDMin: 141 16:58:35 -2930.618681 0.0364 MDMin: 142 16:58:36 -2930.618746 0.0313 MDMin: 143 16:58:37 -2930.618770 0.0299 MDMin: 144 16:58:38 -2930.618855 0.0298 MDMin: 145 16:58:40 -2930.618957 0.0296 MDMin: 146 16:58:42 -2930.618996 0.0296 MDMin: 147 16:58:45 -2930.619018 0.0295 MDMin: 148 16:58:46 -2930.619089 0.0293 MDMin: 149 16:58:48 -2930.619204 0.0288 MDMin: 150 16:58:49 -2930.619295 0.0284 MDMin: 151 16:58:50 -2930.619317 0.0283 MDMin: 152 16:58:52 -2930.619392 0.0279 MDMin: 153 16:58:54 -2930.619497 0.0274 MDMin: 154 16:58:55 -2930.619547 0.0272 MDMin: 155 16:58:56 -2930.619566 0.0271 MDMin: 156 16:58:57 -2930.619633 0.0267 MDMin: 157 16:58:59 -2930.619720 0.0263 MDMin: 158 16:59:00 -2930.619762 0.0261 MDMin: 159 16:59:01 -2930.619780 0.0260 MDMin: 160 16:59:03 -2930.619840 0.0257 MDMin: 161 16:59:05 -2930.619925 0.0252 MDMin: 162 16:59:06 -2930.619978 0.0249 MDMin: 163 16:59:07 -2930.619996 0.0248 MDMin: 164 16:59:09 -2930.620051 0.0245 MDMin: 165 16:59:10 -2930.620136 0.0241 MDMin: 166 16:59:11 -2930.620224 0.0236 MDMin: 167 16:59:13 -2930.620251 0.0234 MDMin: 168 16:59:15 -2930.620266 0.0233 MDMin: 169 16:59:16 -2930.620312 0.0230 MDMin: 170 16:59:17 -2930.620383 0.0226 MDMin: 171 16:59:18 -2930.620442 0.0223 MDMin: 172 16:59:19 -2930.620461 0.0222 MDMin: 173 16:59:20 -2930.620487 0.0221 MDMin: 174 16:59:21 -2930.620532 0.0218 MDMin: 175 16:59:23 -2930.620582 0.0215 MDMin: 176 16:59:25 -2930.620606 0.0214 MDMin: 177 16:59:26 -2930.620622 0.0213 MDMin: 178 16:59:28 -2930.620658 0.0210 MDMin: 179 16:59:30 -2930.620714 0.0207 MDMin: 180 16:59:30 -2930.620758 0.0204 MDMin: 181 16:59:32 -2930.620773 0.0203 MDMin: 182 16:59:34 -2930.620795 0.0202 MDMin: 183 16:59:36 -2930.620832 0.0200 MDMin: 184 16:59:37 -2930.620869 0.0197 MDMin: 185 16:59:39 -2930.620886 0.0196 MDMin: 186 16:59:41 -2930.620900 0.0195 MDMin: 187 16:59:42 -2930.620929 0.0193 MDMin: 188 16:59:43 -2930.620968 0.0190 MDMin: 189 16:59:45 -2930.620992 0.0188 MDMin: 190 16:59:47 -2930.621002 0.0188 MDMin: 191 16:59:47 -2930.621027 0.0186 MDMin: 192 16:59:49 -2930.621067 0.0183 MDMin: 193 16:59:51 -2930.621108 0.0180 MDMin: 194 16:59:52 -2930.621121 0.0179 MDMin: 195 16:59:53 -2930.621128 0.0179 MDMin: 196 16:59:54 -2930.621151 0.0177 MDMin: 197 16:59:55 -2930.621186 0.0174 MDMin: 198 16:59:57 -2930.621216 0.0171 MDMin: 199 16:59:59 -2930.621225 0.0171 MDMin: 200 17:00:02 -2930.621233 0.0170 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.617157 Iterations: 18 Function evaluations: 36 Formation Energy: 2.952437889759949 Migration Energy: 1.54205437741075 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:00:07 -4659.705352 1.3119 MDMin: 1 17:00:09 -4659.953693 0.9755 MDMin: 2 17:00:12 -4660.282385 0.4547 MDMin: 3 17:00:13 -4660.334090 0.2259 MDMin: 4 17:00:15 -4660.344580 0.1280 MDMin: 5 17:00:16 -4660.350397 0.0959 MDMin: 6 17:00:18 -4660.352097 0.0641 MDMin: 7 17:00:18 -4660.353699 0.0647 MDMin: 8 17:00:20 -4660.354586 0.0408 MDMin: 9 17:00:21 -4660.355275 0.0471 MDMin: 10 17:00:23 -4660.355771 0.0484 MDMin: 11 17:00:25 -4660.356036 0.0316 MDMin: 12 17:00:27 -4660.356265 0.0302 MDMin: 13 17:00:29 -4660.356488 0.0254 MDMin: 14 17:00:30 -4660.356660 0.0207 MDMin: 15 17:00:31 -4660.356785 0.0220 MDMin: 16 17:00:32 -4660.356905 0.0163 MDMin: 17 17:00:34 -4660.357025 0.0193 MDMin: 18 17:00:36 -4660.357120 0.0171 MDMin: 19 17:00:39 -4660.357194 0.0146 MDMin: 20 17:00:41 -4660.357266 0.0142 MDMin: 21 17:00:43 -4660.357337 0.0137 MDMin: 22 17:00:44 -4660.357396 0.0133 MDMin: 23 17:00:45 -4660.357445 0.0139 MDMin: 24 17:00:46 -4660.357494 0.0150 MDMin: 25 17:00:49 -4660.357544 0.0165 MDMin: 26 17:00:49 -4660.357584 0.0181 MDMin: 27 17:00:51 -4660.357618 0.0198 MDMin: 28 17:00:53 -4660.357653 0.0220 MDMin: 29 17:00:54 -4660.357688 0.0249 MDMin: 30 17:00:56 -4660.357716 0.0281 MDMin: 31 17:00:57 -4660.357740 0.0315 MDMin: 32 17:00:59 -4660.357764 0.0360 MDMin: 33 17:00:59 -4660.357789 0.0418 MDMin: 34 17:01:01 -4660.357809 0.0482 MDMin: 35 17:01:02 -4660.357825 0.0551 MDMin: 36 17:01:04 -4660.357842 0.0639 MDMin: 37 17:01:05 -4660.357859 0.0748 MDMin: 38 17:01:07 -4660.357874 0.0870 MDMin: 39 17:01:08 -4660.357885 0.0992 MDMin: 40 17:01:09 -4660.357897 0.1139 MDMin: 41 17:01:09 -4660.357908 0.1308 MDMin: 42 17:01:11 -4660.357918 0.1479 MDMin: 43 17:01:13 -4660.357927 0.1643 MDMin: 44 17:01:14 -4660.357934 0.1797 MDMin: 45 17:01:15 -4660.357942 0.1947 MDMin: 46 17:01:16 -4660.357949 0.2059 MDMin: 47 17:01:17 -4660.357954 0.2131 MDMin: 48 17:01:19 -4660.357959 0.2157 MDMin: 49 17:01:20 -4660.357964 0.2146 MDMin: 50 17:01:22 -4660.357969 0.2086 MDMin: 51 17:01:23 -4660.357972 0.1992 MDMin: 52 17:01:25 -4660.357976 0.1879 MDMin: 53 17:01:26 -4660.357979 0.1737 MDMin: 54 17:01:27 -4660.357982 0.1589 MDMin: 55 17:01:28 -4660.357984 0.1454 MDMin: 56 17:01:30 -4660.357986 0.1310 MDMin: 57 17:01:31 -4660.357960 0.1268 MDMin: 58 17:01:33 -4660.357916 0.1266 MDMin: 59 17:01:34 -4660.357844 0.1240 MDMin: 60 17:01:35 -4660.357782 0.1197 MDMin: 61 17:01:37 -4660.357756 0.1169 MDMin: 62 17:01:38 -4660.357728 0.1130 MDMin: 63 17:01:39 -4660.357687 0.1041 MDMin: 64 17:01:40 -4660.357654 0.0938 MDMin: 65 17:01:41 -4660.357640 0.0881 MDMin: 66 17:01:43 -4660.357630 0.0831 MDMin: 67 17:01:45 -4660.357618 0.0738 MDMin: 68 17:01:46 -4660.357613 0.0894 MDMin: 69 17:01:48 -4660.357615 0.1044 MDMin: 70 17:01:49 -4660.357618 0.1146 MDMin: 71 17:01:50 -4660.357627 0.1339 MDMin: 72 17:01:51 -4660.357648 0.1622 MDMin: 73 17:01:52 -4660.357669 0.1866 MDMin: 74 17:01:52 -4660.357684 0.2009 MDMin: 75 17:01:53 -4660.357705 0.2184 MDMin: 76 17:01:55 -4660.357739 0.2397 MDMin: 77 17:01:56 -4660.357774 0.2528 MDMin: 78 17:01:57 -4660.357799 0.2568 MDMin: 79 17:01:57 -4660.357826 0.2573 MDMin: 80 17:01:57 -4660.357869 0.2497 MDMin: 81 17:01:57 -4660.357914 0.2342 MDMin: 82 17:01:59 -4660.357944 0.2215 MDMin: 83 17:02:00 -4660.357977 0.2067 MDMin: 84 17:02:00 -4660.358029 0.1815 MDMin: 85 17:02:01 -4660.358083 0.1569 MDMin: 86 17:02:02 -4660.358075 0.1247 MDMin: 87 17:02:03 -4660.358050 0.1248 MDMin: 88 17:02:04 -4660.357987 0.1203 MDMin: 89 17:02:05 -4660.357890 0.1043 MDMin: 90 17:02:06 -4660.357793 0.0790 MDMin: 91 17:02:07 -4660.357773 0.0737 MDMin: 92 17:02:08 -4660.357760 0.0702 MDMin: 93 17:02:10 -4660.357724 0.0594 MDMin: 94 17:02:12 -4660.357678 0.0428 MDMin: 95 17:02:13 -4660.357653 0.0307 MDMin: 96 17:02:14 -4660.357650 0.0285 MDMin: 97 17:02:15 -4660.357647 0.0258 MDMin: 98 17:02:18 -4660.357648 0.0223 MDMin: 99 17:02:19 -4660.357661 0.0232 MDMin: 100 17:02:20 -4660.357673 0.0237 MDMin: 101 17:02:22 -4660.357680 0.0239 MDMin: 102 17:02:24 -4660.357705 0.0248 MDMin: 103 17:02:26 -4660.357757 0.0264 MDMin: 104 17:02:27 -4660.357840 0.0287 MDMin: 105 17:02:29 -4660.357893 0.0305 MDMin: 106 17:02:30 -4660.357910 0.0310 MDMin: 107 17:02:32 -4660.357969 0.0330 MDMin: 108 17:02:33 -4660.358061 0.0366 MDMin: 109 17:02:34 -4660.358138 0.0401 MDMin: 110 17:02:34 -4660.358169 0.0417 MDMin: 111 17:02:36 -4660.358208 0.0440 MDMin: 112 17:02:38 -4660.358279 0.0485 MDMin: 113 17:02:39 -4660.358362 0.0546 MDMin: 114 17:02:40 -4660.358413 0.0592 MDMin: 115 17:02:41 -4660.358449 0.0627 MDMin: 116 17:02:42 -4660.358512 0.0695 MDMin: 117 17:02:44 -4660.358599 0.0807 MDMin: 118 17:02:46 -4660.358667 0.0913 MDMin: 119 17:02:48 -4660.358707 0.0986 MDMin: 120 17:02:49 -4660.358761 0.1094 MDMin: 121 17:02:52 -4660.358838 0.1267 MDMin: 122 17:02:53 -4660.358910 0.1459 MDMin: 123 17:02:55 -4660.358959 0.1605 MDMin: 124 17:02:56 -4660.359009 0.1767 MDMin: 125 17:02:57 -4660.359077 0.1996 MDMin: 126 17:02:59 -4660.359149 0.2246 MDMin: 127 17:03:00 -4660.359204 0.2435 MDMin: 128 17:03:02 -4660.359253 0.2583 MDMin: 129 17:03:03 -4660.359315 0.2735 MDMin: 130 17:03:05 -4660.359385 0.2833 MDMin: 131 17:03:06 -4660.359442 0.2841 MDMin: 132 17:03:07 -4660.359489 0.2802 MDMin: 133 17:03:08 -4660.359548 0.2696 MDMin: 134 17:03:09 -4660.359616 0.2499 MDMin: 135 17:03:10 -4660.359671 0.2313 MDMin: 136 17:03:12 -4660.359715 0.2146 MDMin: 137 17:03:13 -4660.359774 0.1920 MDMin: 138 17:03:14 -4660.359843 0.1658 MDMin: 139 17:03:15 -4660.359894 0.1481 MDMin: 140 17:03:16 -4660.359935 0.1344 MDMin: 141 17:03:17 -4660.359995 0.1166 MDMin: 142 17:03:19 -4660.360066 0.0975 MDMin: 143 17:03:20 -4660.360114 0.0867 MDMin: 144 17:03:21 -4660.360151 0.0789 MDMin: 145 17:03:23 -4660.360214 0.0671 MDMin: 146 17:03:23 -4660.360292 0.0548 MDMin: 147 17:03:24 -4660.360337 0.0489 MDMin: 148 17:03:25 -4660.360367 0.0454 MDMin: 149 17:03:26 -4660.360434 0.0380 MDMin: 150 17:03:27 -4660.360538 0.0304 MDMin: 151 17:03:29 -4660.360602 0.0303 MDMin: 152 17:03:30 -4660.360623 0.0302 MDMin: 153 17:03:31 -4660.360700 0.0300 MDMin: 154 17:03:33 -4660.360791 0.0297 MDMin: 155 17:03:34 -4660.360825 0.0295 MDMin: 156 17:03:35 -4660.360846 0.0294 MDMin: 157 17:03:37 -4660.360910 0.0291 MDMin: 158 17:03:38 -4660.361013 0.0286 MDMin: 159 17:03:40 -4660.361100 0.0281 MDMin: 160 17:03:41 -4660.361122 0.0279 MDMin: 161 17:03:42 -4660.361179 0.0276 MDMin: 162 17:03:43 -4660.361276 0.0270 MDMin: 163 17:03:44 -4660.361406 0.0263 MDMin: 164 17:03:44 -4660.361461 0.0260 MDMin: 165 17:03:45 -4660.361478 0.0259 MDMin: 166 17:03:46 -4660.361542 0.0255 MDMin: 167 17:03:48 -4660.361605 0.0251 MDMin: 168 17:03:49 -4660.361630 0.0249 MDMin: 169 17:03:50 -4660.361652 0.0248 MDMin: 170 17:03:50 -4660.361700 0.0245 MDMin: 171 17:03:51 -4660.361770 0.0241 MDMin: 172 17:03:53 -4660.361816 0.0239 MDMin: 173 17:03:54 -4660.361833 0.0238 MDMin: 174 17:03:56 -4660.361875 0.0235 MDMin: 175 17:03:57 -4660.361945 0.0230 MDMin: 176 17:03:57 -4660.362026 0.0225 MDMin: 177 17:04:00 -4660.362054 0.0224 MDMin: 178 17:04:02 -4660.362067 0.0223 MDMin: 179 17:04:03 -4660.362109 0.0220 MDMin: 180 17:04:04 -4660.362167 0.0217 MDMin: 181 17:04:05 -4660.362202 0.0214 MDMin: 182 17:04:06 -4660.362215 0.0213 MDMin: 183 17:04:07 -4660.362252 0.0211 MDMin: 184 17:04:08 -4660.362310 0.0207 MDMin: 185 17:04:09 -4660.362387 0.0202 MDMin: 186 17:04:09 -4660.362453 0.0198 MDMin: 187 17:04:11 -4660.362465 0.0197 MDMin: 188 17:04:13 -4660.362479 0.0196 MDMin: 189 17:04:14 -4660.362510 0.0194 MDMin: 190 17:04:15 -4660.362555 0.0190 MDMin: 191 17:04:15 -4660.362587 0.0188 MDMin: 192 17:04:16 -4660.362596 0.0187 MDMin: 193 17:04:17 -4660.362620 0.0185 MDMin: 194 17:04:17 -4660.362658 0.0182 MDMin: 195 17:04:18 -4660.362700 0.0179 MDMin: 196 17:04:19 -4660.362713 0.0178 MDMin: 197 17:04:20 -4660.362720 0.0178 MDMin: 198 17:04:21 -4660.362742 0.0176 MDMin: 199 17:04:22 -4660.362774 0.0173 MDMin: 200 17:04:23 -4660.362797 0.0171 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4660.468486 Iterations: 14 Function evaluations: 28 Formation Energy: 2.9521701420244426 Migration Energy: 1.431965574818605 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4366531920645684, 2.9535341102796338] [6, 1.54205437741075, 2.952437889759949] [7, 1.431965574818605, 2.9521701420244426] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.4366531920645684, 1.54205437741075] Fitting Results: (array([ 1.68683623, -31.27287917]), 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: [1.54205437741075, 1.431965574818605] Fitting Results: (array([ 1.24472793, 64.22251344]), 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: [1.4366531920645684, 1.54205437741075, 1.431965574818605] Fitting Results: (array([ 1.48864015, -3.55400523]), array([0.00758126]), 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: [2.9535341102796338, 2.952437889759949] Fitting Results: (array([2.95093209, 0.32525224]), 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: [2.952437889759949, 2.9521701420244426] Fitting Results: (array([2.95171476, 0.15619602]), 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: [2.9535341102796338, 2.952437889759949, 2.9521701420244426] Fitting Results: (array([2.95128296, 0.27618131]), array([2.37595972e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.2447279263154298, 0.24391222214315045] Vacancy Formation Energy: [2.951714760049094, 0.00043179967404149977] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.2447279263154298 "source-unit" "eV" "source-std-uncert-value" 0.24391222214315045 } "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" 3.150153368711472 "source-unit" "angstrom" } "host-b" { "source-value" 3.150153368711472 "source-unit" "angstrom" } "host-c" { "source-value" 3.150153368711472 "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" [ "Mo" ] } } { "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" 2.951714760049094 "source-unit" "eV" "source-std-uncert-value" 0.00043179967404149977 } "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" 3.150153368711472 "source-unit" "angstrom" } "host-b" { "source-value" 3.150153368711472 "source-unit" "angstrom" } "host-c" { "source-value" 3.150153368711472 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.62000765345379 "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" 3.150153368711472 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.150153368711472 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.150153368711472 "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" [ "Mo" ] } } ]