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_Mueller_Erhart_Albe_Fe__MO_137964310702_001 bcc [2.86019545048] 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 22:17:34 -1062.890548 1.1578 MDMin: 1 22:17:34 -1063.027292 0.9016 MDMin: 2 22:17:34 -1063.168858 0.5542 MDMin: 3 22:17:35 -1063.241412 0.4649 MDMin: 4 22:17:35 -1063.256457 0.2850 MDMin: 5 22:17:35 -1063.260008 0.1351 MDMin: 6 22:17:35 -1063.264983 0.1038 MDMin: 7 22:17:35 -1063.267448 0.1247 MDMin: 8 22:17:35 -1063.268315 0.0812 MDMin: 9 22:17:36 -1063.268889 0.0943 MDMin: 10 22:17:36 -1063.269308 0.0913 MDMin: 11 22:17:36 -1063.269553 0.1171 MDMin: 12 22:17:36 -1063.269714 0.1401 MDMin: 13 22:17:37 -1063.269867 0.1670 MDMin: 14 22:17:37 -1063.269999 0.1951 MDMin: 15 22:17:37 -1063.270090 0.2195 MDMin: 16 22:17:38 -1063.270155 0.2411 MDMin: 17 22:17:38 -1063.270218 0.2651 MDMin: 18 22:17:38 -1063.270181 0.4457 MDMin: 19 22:17:39 -1063.270174 0.2764 MDMin: 20 22:17:39 -1063.270223 0.1182 MDMin: 21 22:17:39 -1063.270323 0.1568 MDMin: 22 22:17:39 -1063.270344 0.1526 MDMin: 23 22:17:40 -1063.270402 0.1984 MDMin: 24 22:17:40 -1063.270427 0.2239 MDMin: 25 22:17:40 -1063.270442 0.2389 MDMin: 26 22:17:41 -1063.270466 0.2552 MDMin: 27 22:17:41 -1063.270499 0.2690 MDMin: 28 22:17:41 -1063.270531 0.2853 MDMin: 29 22:17:41 -1063.270554 0.2898 MDMin: 30 22:17:42 -1063.270587 0.2865 MDMin: 31 22:17:42 -1063.270638 0.2653 MDMin: 32 22:17:42 -1063.270693 0.2362 MDMin: 33 22:17:43 -1063.270691 0.2110 MDMin: 34 22:17:43 -1063.270676 0.1779 MDMin: 35 22:17:43 -1063.270653 0.1085 MDMin: 36 22:17:43 -1063.270648 0.1476 MDMin: 37 22:17:44 -1063.270662 0.1352 MDMin: 38 22:17:44 -1063.270678 0.1347 MDMin: 39 22:17:44 -1063.270740 0.1307 MDMin: 40 22:17:44 -1063.270926 0.1064 MDMin: 41 22:17:45 -1063.271359 0.0683 MDMin: 42 22:17:45 -1063.271578 0.0895 MDMin: 43 22:17:45 -1063.271665 0.0594 MDMin: 44 22:17:45 -1063.271983 0.0739 MDMin: 45 22:17:46 -1063.272412 0.1014 MDMin: 46 22:17:46 -1063.272829 0.1339 MDMin: 47 22:17:46 -1063.273182 0.1758 MDMin: 48 22:17:46 -1063.273567 0.2305 MDMin: 49 22:17:46 -1063.274045 0.3299 MDMin: 50 22:17:46 -1063.274590 0.4532 MDMin: 51 22:17:47 -1063.275139 0.5589 MDMin: 52 22:17:47 -1063.275640 0.5302 MDMin: 53 22:17:47 -1063.276098 0.4561 MDMin: 54 22:17:47 -1063.276584 0.3626 MDMin: 55 22:17:48 -1063.277132 0.2936 MDMin: 56 22:17:48 -1063.277678 0.2362 MDMin: 57 22:17:48 -1063.278175 0.1989 MDMin: 58 22:17:48 -1063.278700 0.1625 MDMin: 59 22:17:48 -1063.279298 0.1307 MDMin: 60 22:17:49 -1063.279893 0.0845 MDMin: 61 22:17:49 -1063.280423 0.0682 MDMin: 62 22:17:49 -1063.280971 0.0597 MDMin: 63 22:17:49 -1063.281598 0.0506 MDMin: 64 22:17:50 -1063.282229 0.0651 MDMin: 65 22:17:50 -1063.282776 0.0508 MDMin: 66 22:17:51 -1063.283327 0.0527 MDMin: 67 22:17:51 -1063.283970 0.0531 MDMin: 68 22:17:51 -1063.284626 0.0509 MDMin: 69 22:17:51 -1063.285174 0.0515 MDMin: 70 22:17:51 -1063.285721 0.0488 MDMin: 71 22:17:52 -1063.286384 0.0473 MDMin: 72 22:17:52 -1063.287071 0.0436 MDMin: 73 22:17:52 -1063.287621 0.0419 MDMin: 74 22:17:52 -1063.288163 0.0389 MDMin: 75 22:17:53 -1063.288845 0.0362 MDMin: 76 22:17:53 -1063.289571 0.0326 MDMin: 77 22:17:53 -1063.290144 0.0306 MDMin: 78 22:17:54 -1063.290675 0.0281 MDMin: 79 22:17:54 -1063.291352 0.0257 MDMin: 80 22:17:55 -1063.292116 0.0241 MDMin: 81 22:17:55 -1063.292740 0.0238 MDMin: 82 22:17:55 -1063.293257 0.0235 MDMin: 83 22:17:55 -1063.293906 0.0233 MDMin: 84 22:17:56 -1063.294684 0.0229 MDMin: 85 22:17:56 -1063.295371 0.0226 MDMin: 86 22:17:56 -1063.295894 0.0224 MDMin: 87 22:17:57 -1063.296502 0.0221 MDMin: 88 22:17:57 -1063.297264 0.0218 MDMin: 89 22:17:57 -1063.298003 0.0217 MDMin: 90 22:17:57 -1063.298561 0.0213 MDMin: 91 22:17:58 -1063.299133 0.0211 MDMin: 92 22:17:58 -1063.299858 0.0208 MDMin: 93 22:17:58 -1063.300633 0.0206 MDMin: 94 22:17:58 -1063.301256 0.0203 MDMin: 95 22:17:59 -1063.301807 0.0201 MDMin: 96 22:17:59 -1063.302495 0.0199 MDMin: 97 22:17:59 -1063.303293 0.0197 MDMin: 98 22:17:59 -1063.303991 0.0194 MDMin: 99 22:17:59 -1063.304559 0.0193 MDMin: 100 22:18:00 -1063.304543 0.2547 MDMin: 101 22:18:00 -1063.303617 0.1512 MDMin: 102 22:18:00 -1063.302040 0.1464 MDMin: 103 22:18:00 -1063.300191 0.1926 MDMin: 104 22:18:01 -1063.298947 0.2384 MDMin: 105 22:18:01 -1063.298294 0.2299 MDMin: 106 22:18:01 -1063.297301 0.2341 MDMin: 107 22:18:02 -1063.295958 0.2073 MDMin: 108 22:18:02 -1063.294697 0.2275 MDMin: 109 22:18:02 -1063.293957 0.2068 MDMin: 110 22:18:02 -1063.293327 0.2206 MDMin: 111 22:18:03 -1063.292437 0.2035 MDMin: 112 22:18:03 -1063.291386 0.2028 MDMin: 113 22:18:03 -1063.290576 0.1662 MDMin: 114 22:18:03 -1063.290079 0.1687 MDMin: 115 22:18:03 -1063.289416 0.1436 MDMin: 116 22:18:04 -1063.288551 0.1277 MDMin: 117 22:18:04 -1063.287786 0.1513 MDMin: 118 22:18:04 -1063.287351 0.0791 MDMin: 119 22:18:04 -1063.286848 0.0680 MDMin: 120 22:18:04 -1063.286162 0.0987 MDMin: 121 22:18:04 -1063.285480 0.1643 MDMin: 122 22:18:04 -1063.285080 0.1068 MDMin: 123 22:18:05 -1063.284711 0.0610 MDMin: 124 22:18:05 -1063.284175 0.0840 MDMin: 125 22:18:05 -1063.283563 0.1542 MDMin: 126 22:18:05 -1063.283190 0.1263 MDMin: 127 22:18:06 -1063.282945 0.0437 MDMin: 128 22:18:06 -1063.282506 0.0390 MDMin: 129 22:18:06 -1063.281890 0.0909 MDMin: 130 22:18:07 -1063.281472 0.1288 MDMin: 131 22:18:07 -1063.281349 0.0327 MDMin: 132 22:18:07 -1063.280944 0.0501 MDMin: 133 22:18:08 -1063.280556 0.0752 MDMin: 134 22:18:08 -1063.280368 0.0227 MDMin: 135 22:18:08 -1063.280123 0.0226 MDMin: 136 22:18:09 -1063.279763 0.0243 MDMin: 137 22:18:09 -1063.279437 0.0382 MDMin: 138 22:18:09 -1063.279288 0.0219 MDMin: 139 22:18:10 -1063.279064 0.0217 MDMin: 140 22:18:10 -1063.278735 0.0213 MDMin: 141 22:18:10 -1063.278443 0.0302 MDMin: 142 22:18:10 -1063.278319 0.0209 MDMin: 143 22:18:11 -1063.278126 0.0208 MDMin: 144 22:18:11 -1063.277840 0.0204 MDMin: 145 22:18:11 -1063.277573 0.0241 MDMin: 146 22:18:12 -1063.277458 0.0200 MDMin: 147 22:18:12 -1063.277317 0.0199 MDMin: 148 22:18:12 -1063.277099 0.0196 MDMin: 149 22:18:12 -1063.276868 0.0193 MDMin: 150 22:18:13 -1063.276742 0.0192 MDMin: 151 22:18:13 -1063.276648 0.0190 MDMin: 152 22:18:13 -1063.276485 0.0188 MDMin: 153 22:18:14 -1063.276267 0.0186 MDMin: 154 22:18:14 -1063.276096 0.0208 MDMin: 155 22:18:14 -1063.276025 0.0182 MDMin: 156 22:18:15 -1063.275899 0.0180 MDMin: 157 22:18:15 -1063.275715 0.0178 MDMin: 158 22:18:15 -1063.275531 0.0175 MDMin: 159 22:18:15 -1063.275451 0.0174 MDMin: 160 22:18:16 -1063.275387 0.0173 MDMin: 161 22:18:16 -1063.275271 0.0171 MDMin: 162 22:18:16 -1063.275111 0.0168 MDMin: 163 22:18:16 -1063.274974 0.0166 MDMin: 164 22:18:16 -1063.274923 0.0165 MDMin: 165 22:18:17 -1063.274849 0.0165 MDMin: 166 22:18:17 -1063.274737 0.0165 MDMin: 167 22:18:17 -1063.274621 0.0162 MDMin: 168 22:18:18 -1063.274562 0.0161 MDMin: 169 22:18:18 -1063.274519 0.0160 MDMin: 170 22:18:18 -1063.274441 0.0159 MDMin: 171 22:18:18 -1063.274335 0.0157 MDMin: 172 22:18:19 -1063.274244 0.0161 MDMin: 173 22:18:19 -1063.274208 0.0154 MDMin: 174 22:18:19 -1063.274156 0.0153 MDMin: 175 22:18:19 -1063.274078 0.0151 MDMin: 176 22:18:20 -1063.273998 0.0149 MDMin: 177 22:18:20 -1063.273957 0.0148 MDMin: 178 22:18:20 -1063.273927 0.0147 MDMin: 179 22:18:21 -1063.273874 0.0146 MDMin: 180 22:18:21 -1063.273801 0.0144 MDMin: 181 22:18:21 -1063.273738 0.0142 MDMin: 182 22:18:21 -1063.273714 0.0142 MDMin: 183 22:18:22 -1063.273679 0.0141 MDMin: 184 22:18:22 -1063.273627 0.0139 MDMin: 185 22:18:22 -1063.273573 0.0138 MDMin: 186 22:18:23 -1063.273545 0.0137 MDMin: 187 22:18:23 -1063.273525 0.0136 MDMin: 188 22:18:23 -1063.273489 0.0135 MDMin: 189 22:18:24 -1063.273440 0.0134 MDMin: 190 22:18:24 -1063.273398 0.0133 MDMin: 191 22:18:24 -1063.273382 0.0132 MDMin: 192 22:18:24 -1063.273358 0.0131 MDMin: 193 22:18:25 -1063.273323 0.0129 MDMin: 194 22:18:25 -1063.273286 0.0125 MDMin: 195 22:18:25 -1063.273267 0.0123 MDMin: 196 22:18:26 -1063.273254 0.0122 MDMin: 197 22:18:26 -1063.273230 0.0120 MDMin: 198 22:18:26 -1063.273198 0.0118 MDMin: 199 22:18:26 -1063.273170 0.0116 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1063.271174 Iterations: 19 Function evaluations: 38 Formation Energy: 1.56190991976 Migration Energy: 0.887381345821 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:18:31 -1841.854031 1.1583 MDMin: 1 22:18:32 -1841.989809 0.9016 MDMin: 2 22:18:32 -1842.131070 0.5525 MDMin: 3 22:18:32 -1842.203831 0.4591 MDMin: 4 22:18:33 -1842.218863 0.2812 MDMin: 5 22:18:33 -1842.222398 0.1312 MDMin: 6 22:18:34 -1842.227415 0.1030 MDMin: 7 22:18:35 -1842.229885 0.1266 MDMin: 8 22:18:35 -1842.230806 0.0829 MDMin: 9 22:18:36 -1842.231430 0.0970 MDMin: 10 22:18:36 -1842.231897 0.1091 MDMin: 11 22:18:37 -1842.232185 0.1410 MDMin: 12 22:18:37 -1842.232378 0.1687 MDMin: 13 22:18:37 -1842.232556 0.1975 MDMin: 14 22:18:38 -1842.232712 0.2236 MDMin: 15 22:18:38 -1842.232825 0.2434 MDMin: 16 22:18:39 -1842.232844 0.5183 MDMin: 17 22:18:39 -1842.232813 0.3362 MDMin: 18 22:18:40 -1842.232824 0.1151 MDMin: 19 22:18:40 -1842.232975 0.1583 MDMin: 20 22:18:41 -1842.233011 0.1565 MDMin: 21 22:18:41 -1842.233111 0.1942 MDMin: 22 22:18:42 -1842.233195 0.2215 MDMin: 23 22:18:42 -1842.233236 0.2354 MDMin: 24 22:18:43 -1842.233280 0.2520 MDMin: 25 22:18:43 -1842.233342 0.2702 MDMin: 26 22:18:43 -1842.233412 0.2879 MDMin: 27 22:18:44 -1842.233466 0.2922 MDMin: 28 22:18:44 -1842.233509 0.2884 MDMin: 29 22:18:45 -1842.233571 0.2705 MDMin: 30 22:18:45 -1842.233643 0.1661 MDMin: 31 22:18:45 -1842.233633 0.1176 MDMin: 32 22:18:46 -1842.233615 0.0827 MDMin: 33 22:18:46 -1842.233601 0.0745 MDMin: 34 22:18:47 -1842.233598 0.0815 MDMin: 35 22:18:47 -1842.233603 0.0857 MDMin: 36 22:18:48 -1842.233638 0.0988 MDMin: 37 22:18:48 -1842.233707 0.1076 MDMin: 38 22:18:48 -1842.233762 0.1140 MDMin: 39 22:18:49 -1842.233843 0.1164 MDMin: 40 22:18:49 -1842.233998 0.1157 MDMin: 41 22:18:49 -1842.234204 0.1073 MDMin: 42 22:18:50 -1842.234351 0.1009 MDMin: 43 22:18:50 -1842.234501 0.0933 MDMin: 44 22:18:50 -1842.234756 0.0672 MDMin: 45 22:18:51 -1842.235092 0.0920 MDMin: 46 22:18:51 -1842.235385 0.1197 MDMin: 47 22:18:51 -1842.235633 0.1526 MDMin: 48 22:18:52 -1842.235940 0.2005 MDMin: 49 22:18:52 -1842.236328 0.2883 MDMin: 50 22:18:52 -1842.236743 0.4114 MDMin: 51 22:18:53 -1842.237136 0.5422 MDMin: 52 22:18:53 -1842.237504 0.5924 MDMin: 53 22:18:54 -1842.237870 0.5363 MDMin: 54 22:18:54 -1842.238239 0.4232 MDMin: 55 22:18:55 -1842.238599 0.3410 MDMin: 56 22:18:55 -1842.238968 0.2748 MDMin: 57 22:18:56 -1842.239359 0.2217 MDMin: 58 22:18:56 -1842.239748 0.1782 MDMin: 59 22:18:57 -1842.240123 0.1453 MDMin: 60 22:18:57 -1842.240507 0.1176 MDMin: 61 22:18:58 -1842.240913 0.0683 MDMin: 62 22:18:58 -1842.241312 0.0587 MDMin: 63 22:18:58 -1842.241691 0.0550 MDMin: 64 22:18:59 -1842.242076 0.0476 MDMin: 65 22:18:59 -1842.242479 0.0534 MDMin: 66 22:18:59 -1842.242874 0.0485 MDMin: 67 22:19:00 -1842.243241 0.0486 MDMin: 68 22:19:01 -1842.243612 0.0502 MDMin: 69 22:19:01 -1842.244005 0.0489 MDMin: 70 22:19:02 -1842.244387 0.0485 MDMin: 71 22:19:02 -1842.244735 0.0462 MDMin: 72 22:19:03 -1842.245090 0.0446 MDMin: 73 22:19:03 -1842.245476 0.0416 MDMin: 74 22:19:04 -1842.245844 0.0394 MDMin: 75 22:19:04 -1842.246170 0.0366 MDMin: 76 22:19:05 -1842.246512 0.0342 MDMin: 77 22:19:06 -1842.246891 0.0312 MDMin: 78 22:19:06 -1842.247247 0.0288 MDMin: 79 22:19:07 -1842.247552 0.0264 MDMin: 80 22:19:07 -1842.247878 0.0246 MDMin: 81 22:19:08 -1842.248248 0.0242 MDMin: 82 22:19:08 -1842.248595 0.0239 MDMin: 83 22:19:08 -1842.248883 0.0236 MDMin: 84 22:19:09 -1842.249186 0.0233 MDMin: 85 22:19:09 -1842.249537 0.0230 MDMin: 86 22:19:10 -1842.249873 0.0227 MDMin: 87 22:19:10 -1842.250146 0.0224 MDMin: 88 22:19:10 -1842.250421 0.0222 MDMin: 89 22:19:11 -1842.250744 0.0219 MDMin: 90 22:19:11 -1842.251067 0.0216 MDMin: 91 22:19:12 -1842.251328 0.0214 MDMin: 92 22:19:12 -1842.251574 0.0211 MDMin: 93 22:19:13 -1842.251865 0.0209 MDMin: 94 22:19:14 -1842.252172 0.0206 MDMin: 95 22:19:14 -1842.252425 0.0204 MDMin: 96 22:19:14 -1842.252644 0.0202 MDMin: 97 22:19:15 -1842.252904 0.0200 MDMin: 98 22:19:15 -1842.253193 0.0197 MDMin: 99 22:19:16 -1842.253438 0.0195 MDMin: 100 22:19:16 -1842.253635 0.0193 MDMin: 101 22:19:17 -1842.253865 0.0191 MDMin: 102 22:19:17 -1842.254134 0.0189 MDMin: 103 22:19:17 -1842.254372 0.0190 MDMin: 104 22:19:18 -1842.254548 0.0188 MDMin: 105 22:19:18 -1842.254752 0.0187 MDMin: 106 22:19:19 -1842.255003 0.0184 MDMin: 107 22:19:20 -1842.255234 0.0182 MDMin: 108 22:19:20 -1842.255398 0.0181 MDMin: 109 22:19:20 -1842.255575 0.0179 MDMin: 110 22:19:20 -1842.255800 0.0177 MDMin: 111 22:19:21 -1842.255419 0.1997 MDMin: 112 22:19:21 -1842.254856 0.1420 MDMin: 113 22:19:22 -1842.253635 0.0778 MDMin: 114 22:19:22 -1842.252097 0.1068 MDMin: 115 22:19:22 -1842.250900 0.0947 MDMin: 116 22:19:22 -1842.250299 0.1370 MDMin: 117 22:19:23 -1842.249734 0.1878 MDMin: 118 22:19:23 -1842.248982 0.2771 MDMin: 119 22:19:24 -1842.248136 0.4006 MDMin: 120 22:19:24 -1842.247361 0.4966 MDMin: 121 22:19:25 -1842.246772 0.4975 MDMin: 122 22:19:25 -1842.246316 0.4616 MDMin: 123 22:19:25 -1842.245816 0.3952 MDMin: 124 22:19:26 -1842.245255 0.3195 MDMin: 125 22:19:26 -1842.244771 0.2580 MDMin: 126 22:19:26 -1842.244409 0.2174 MDMin: 127 22:19:27 -1842.244002 0.1746 MDMin: 128 22:19:27 -1842.243524 0.1316 MDMin: 129 22:19:28 -1842.243109 0.1021 MDMin: 130 22:19:28 -1842.242811 0.0626 MDMin: 131 22:19:28 -1842.242481 0.0497 MDMin: 132 22:19:29 -1842.242086 0.0772 MDMin: 133 22:19:29 -1842.241733 0.0768 MDMin: 134 22:19:29 -1842.241493 0.0577 MDMin: 135 22:19:30 -1842.241231 0.0348 MDMin: 136 22:19:30 -1842.240902 0.0599 MDMin: 137 22:19:30 -1842.240606 0.0591 MDMin: 138 22:19:31 -1842.240418 0.0380 MDMin: 139 22:19:31 -1842.240196 0.0382 MDMin: 140 22:19:31 -1842.239903 0.0388 MDMin: 141 22:19:32 -1842.239652 0.0396 MDMin: 142 22:19:32 -1842.239512 0.0331 MDMin: 143 22:19:32 -1842.239305 0.0311 MDMin: 144 22:19:32 -1842.239017 0.0275 MDMin: 145 22:19:33 -1842.238799 0.0277 MDMin: 146 22:19:33 -1842.238707 0.0240 MDMin: 147 22:19:33 -1842.238498 0.0215 MDMin: 148 22:19:34 -1842.238169 0.0210 MDMin: 149 22:19:34 -1842.237745 0.0203 MDMin: 150 22:19:34 -1842.237490 0.0198 MDMin: 151 22:19:34 -1842.237447 0.0198 MDMin: 152 22:19:35 -1842.237278 0.0194 MDMin: 153 22:19:35 -1842.237223 0.0193 MDMin: 154 22:19:35 -1842.237083 0.0190 MDMin: 155 22:19:35 -1842.236879 0.0186 MDMin: 156 22:19:36 -1842.236651 0.0181 MDMin: 157 22:19:36 -1842.236551 0.0179 MDMin: 158 22:19:36 -1842.236522 0.0178 MDMin: 159 22:19:36 -1842.236421 0.0175 MDMin: 160 22:19:37 -1842.236328 0.0173 MDMin: 161 22:19:37 -1842.236263 0.0171 MDMin: 162 22:19:37 -1842.236198 0.0169 MDMin: 163 22:19:38 -1842.236117 0.0167 MDMin: 164 22:19:38 -1842.236035 0.0165 MDMin: 165 22:19:38 -1842.235975 0.0165 MDMin: 166 22:19:38 -1842.235925 0.0164 MDMin: 167 22:19:39 -1842.235861 0.0163 MDMin: 168 22:19:39 -1842.235789 0.0161 MDMin: 169 22:19:39 -1842.235733 0.0159 MDMin: 170 22:19:39 -1842.235693 0.0158 MDMin: 171 22:19:40 -1842.235643 0.0157 MDMin: 172 22:19:40 -1842.235581 0.0155 MDMin: 173 22:19:40 -1842.235529 0.0153 MDMin: 174 22:19:41 -1842.235495 0.0152 MDMin: 175 22:19:41 -1842.235457 0.0151 MDMin: 176 22:19:41 -1842.235407 0.0150 MDMin: 177 22:19:41 -1842.235360 0.0148 MDMin: 178 22:19:42 -1842.235329 0.0147 MDMin: 179 22:19:42 -1842.235300 0.0146 MDMin: 180 22:19:43 -1842.235261 0.0145 MDMin: 181 22:19:43 -1842.235219 0.0143 MDMin: 182 22:19:43 -1842.235190 0.0142 MDMin: 183 22:19:44 -1842.235168 0.0141 MDMin: 184 22:19:44 -1842.235138 0.0140 MDMin: 185 22:19:45 -1842.235101 0.0139 MDMin: 186 22:19:45 -1842.235073 0.0138 MDMin: 187 22:19:45 -1842.235055 0.0137 MDMin: 188 22:19:46 -1842.235032 0.0136 MDMin: 189 22:19:46 -1842.235002 0.0135 MDMin: 190 22:19:47 -1842.234975 0.0134 MDMin: 191 22:19:48 -1842.234960 0.0134 MDMin: 192 22:19:48 -1842.234943 0.0133 MDMin: 193 22:19:48 -1842.234920 0.0132 MDMin: 194 22:19:48 -1842.234896 0.0131 MDMin: 195 22:19:49 -1842.234881 0.0130 MDMin: 196 22:19:49 -1842.234869 0.0130 MDMin: 197 22:19:49 -1842.234852 0.0129 MDMin: 198 22:19:50 -1842.234831 0.0128 MDMin: 199 22:19:50 -1842.234816 0.0128 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1842.456148 Iterations: 14 Function evaluations: 28 Formation Energy: 1.56068646754 Migration Energy: 0.663969892335 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:19:55 -2928.974914 1.1587 MDMin: 1 22:19:55 -2929.110690 0.9017 MDMin: 2 22:19:56 -2929.252114 0.5525 MDMin: 3 22:19:56 -2929.325059 0.4574 MDMin: 4 22:19:57 -2929.340148 0.2813 MDMin: 5 22:19:57 -2929.343708 0.1306 MDMin: 6 22:19:58 -2929.348751 0.1033 MDMin: 7 22:19:58 -2929.351227 0.1269 MDMin: 8 22:19:59 -2929.352166 0.0831 MDMin: 9 22:19:59 -2929.352806 0.0974 MDMin: 10 22:20:00 -2929.353291 0.1121 MDMin: 11 22:20:00 -2929.353596 0.1465 MDMin: 12 22:20:01 -2929.353805 0.1774 MDMin: 13 22:20:01 -2929.353997 0.2098 MDMin: 14 22:20:01 -2929.354167 0.2397 MDMin: 15 22:20:02 -2929.354294 0.2614 MDMin: 16 22:20:02 -2929.354297 0.4961 MDMin: 17 22:20:03 -2929.354264 0.3270 MDMin: 18 22:20:03 -2929.354265 0.1156 MDMin: 19 22:20:04 -2929.354396 0.1579 MDMin: 20 22:20:04 -2929.354435 0.1518 MDMin: 21 22:20:05 -2929.354543 0.1865 MDMin: 22 22:20:05 -2929.354660 0.2121 MDMin: 23 22:20:06 -2929.354722 0.2232 MDMin: 24 22:20:06 -2929.354768 0.2368 MDMin: 25 22:20:07 -2929.354845 0.2527 MDMin: 26 22:20:07 -2929.354951 0.2719 MDMin: 27 22:20:07 -2929.355042 0.2792 MDMin: 28 22:20:08 -2929.355094 0.2779 MDMin: 29 22:20:08 -2929.355162 0.2660 MDMin: 30 22:20:09 -2929.355199 0.1606 MDMin: 31 22:20:09 -2929.355191 0.1018 MDMin: 32 22:20:10 -2929.355185 0.0787 MDMin: 33 22:20:10 -2929.355187 0.0686 MDMin: 34 22:20:11 -2929.355196 0.0751 MDMin: 35 22:20:11 -2929.355226 0.0779 MDMin: 36 22:20:12 -2929.355313 0.0914 MDMin: 37 22:20:12 -2929.355420 0.0987 MDMin: 38 22:20:13 -2929.355489 0.1050 MDMin: 39 22:20:13 -2929.355637 0.1098 MDMin: 40 22:20:13 -2929.355918 0.1095 MDMin: 41 22:20:14 -2929.356244 0.1000 MDMin: 42 22:20:14 -2929.356403 0.0951 MDMin: 43 22:20:15 -2929.356628 0.0784 MDMin: 44 22:20:16 -2929.357013 0.0749 MDMin: 45 22:20:16 -2929.357471 0.1061 MDMin: 46 22:20:16 -2929.357820 0.1385 MDMin: 47 22:20:17 -2929.358117 0.1754 MDMin: 48 22:20:18 -2929.358504 0.2368 MDMin: 49 22:20:18 -2929.358990 0.3463 MDMin: 50 22:20:19 -2929.359496 0.4833 MDMin: 51 22:20:19 -2929.359958 0.5811 MDMin: 52 22:20:20 -2929.360368 0.5602 MDMin: 53 22:20:21 -2929.360771 0.4701 MDMin: 54 22:20:21 -2929.361203 0.3671 MDMin: 55 22:20:22 -2929.361644 0.2958 MDMin: 56 22:20:22 -2929.362064 0.2410 MDMin: 57 22:20:23 -2929.362484 0.1978 MDMin: 58 22:20:23 -2929.362935 0.1585 MDMin: 59 22:20:24 -2929.363396 0.1270 MDMin: 60 22:20:25 -2929.363830 0.0993 MDMin: 61 22:20:25 -2929.364259 0.0621 MDMin: 62 22:20:26 -2929.364716 0.0556 MDMin: 63 22:20:27 -2929.365183 0.0561 MDMin: 64 22:20:27 -2929.365620 0.0453 MDMin: 65 22:20:28 -2929.366039 0.0494 MDMin: 66 22:20:29 -2929.366487 0.0487 MDMin: 67 22:20:30 -2929.366947 0.0483 MDMin: 68 22:20:31 -2929.367369 0.0495 MDMin: 69 22:20:32 -2929.367769 0.0476 MDMin: 70 22:20:32 -2929.368204 0.0468 MDMin: 71 22:20:33 -2929.368657 0.0439 MDMin: 72 22:20:34 -2929.369060 0.0422 MDMin: 73 22:20:35 -2929.369437 0.0395 MDMin: 74 22:20:36 -2929.369863 0.0371 MDMin: 75 22:20:37 -2929.370311 0.0338 MDMin: 76 22:20:37 -2929.370696 0.0316 MDMin: 77 22:20:38 -2929.371050 0.0291 MDMin: 78 22:20:39 -2929.371461 0.0267 MDMin: 79 22:20:40 -2929.371903 0.0250 MDMin: 80 22:20:41 -2929.372277 0.0246 MDMin: 81 22:20:41 -2929.372605 0.0243 MDMin: 82 22:20:42 -2929.372989 0.0240 MDMin: 83 22:20:43 -2929.373418 0.0236 MDMin: 84 22:20:44 -2929.373786 0.0233 MDMin: 85 22:20:45 -2929.374086 0.0231 MDMin: 86 22:20:45 -2929.374434 0.0227 MDMin: 87 22:20:46 -2929.374837 0.0224 MDMin: 88 22:20:46 -2929.375196 0.0221 MDMin: 89 22:20:47 -2929.375474 0.0219 MDMin: 90 22:20:47 -2929.375781 0.0216 MDMin: 91 22:20:48 -2929.376149 0.0213 MDMin: 92 22:20:49 -2929.376496 0.0210 MDMin: 93 22:20:49 -2929.376758 0.0208 MDMin: 94 22:20:50 -2929.377025 0.0206 MDMin: 95 22:20:50 -2929.377352 0.0203 MDMin: 96 22:20:51 -2929.377683 0.0200 MDMin: 97 22:20:52 -2929.377934 0.0198 MDMin: 98 22:20:53 -2929.378164 0.0196 MDMin: 99 22:20:54 -2929.378450 0.0194 MDMin: 100 22:20:55 -2929.378762 0.0191 MDMin: 101 22:20:56 -2929.379006 0.0192 MDMin: 102 22:20:57 -2929.379203 0.0191 MDMin: 103 22:20:57 -2929.379450 0.0189 MDMin: 104 22:20:57 -2929.379739 0.0186 MDMin: 105 22:20:58 -2929.379984 0.0185 MDMin: 106 22:20:59 -2929.380157 0.0183 MDMin: 107 22:20:59 -2929.380366 0.0181 MDMin: 108 22:21:00 -2929.379390 0.2348 MDMin: 109 22:21:00 -2929.378767 0.1637 MDMin: 110 22:21:00 -2929.377481 0.1079 MDMin: 111 22:21:01 -2929.375811 0.1163 MDMin: 112 22:21:02 -2929.374486 0.1279 MDMin: 113 22:21:02 -2929.373907 0.1657 MDMin: 114 22:21:03 -2929.373316 0.2081 MDMin: 115 22:21:03 -2929.372483 0.2760 MDMin: 116 22:21:04 -2929.371544 0.3337 MDMin: 117 22:21:04 -2929.370736 0.3622 MDMin: 118 22:21:05 -2929.370194 0.3613 MDMin: 119 22:21:05 -2929.369712 0.3591 MDMin: 120 22:21:06 -2929.369116 0.3338 MDMin: 121 22:21:06 -2929.368479 0.3003 MDMin: 122 22:21:07 -2929.367994 0.2624 MDMin: 123 22:21:08 -2929.367626 0.2359 MDMin: 124 22:21:09 -2929.367162 0.1972 MDMin: 125 22:21:09 -2929.366620 0.1562 MDMin: 126 22:21:10 -2929.366192 0.1266 MDMin: 127 22:21:10 -2929.365894 0.1102 MDMin: 128 22:21:11 -2929.365509 0.0804 MDMin: 129 22:21:11 -2929.365035 0.0566 MDMin: 130 22:21:12 -2929.364647 0.0547 MDMin: 131 22:21:13 -2929.364408 0.0394 MDMin: 132 22:21:13 -2929.364095 0.0330 MDMin: 133 22:21:14 -2929.363688 0.0505 MDMin: 134 22:21:14 -2929.363348 0.0544 MDMin: 135 22:21:15 -2929.363168 0.0386 MDMin: 136 22:21:15 -2929.362898 0.0389 MDMin: 137 22:21:16 -2929.362520 0.0415 MDMin: 138 22:21:17 -2929.362222 0.0526 MDMin: 139 22:21:18 -2929.362107 0.0344 MDMin: 140 22:21:19 -2929.361836 0.0317 MDMin: 141 22:21:20 -2929.361404 0.0272 MDMin: 142 22:21:21 -2929.360814 0.0250 MDMin: 143 22:21:22 -2929.360447 0.0850 MDMin: 144 22:21:23 -2929.360393 0.0304 MDMin: 145 22:21:24 -2929.360163 0.0540 MDMin: 146 22:21:24 -2929.360114 0.0203 MDMin: 147 22:21:25 -2929.359916 0.0320 MDMin: 148 22:21:26 -2929.359856 0.0198 MDMin: 149 22:21:27 -2929.359689 0.0195 MDMin: 150 22:21:28 -2929.359464 0.0191 MDMin: 151 22:21:29 -2929.359295 0.0261 MDMin: 152 22:21:30 -2929.359240 0.0186 MDMin: 153 22:21:31 -2929.359115 0.0184 MDMin: 154 22:21:32 -2929.358926 0.0180 MDMin: 155 22:21:33 -2929.358693 0.0175 MDMin: 156 22:21:33 -2929.358512 0.0171 MDMin: 157 22:21:34 -2929.358475 0.0170 MDMin: 158 22:21:35 -2929.358372 0.0168 MDMin: 159 22:21:36 -2929.358245 0.0165 MDMin: 160 22:21:37 -2929.358157 0.0163 MDMin: 161 22:21:38 -2929.358119 0.0162 MDMin: 162 22:21:39 -2929.358047 0.0163 MDMin: 163 22:21:40 -2929.357943 0.0159 MDMin: 164 22:21:41 -2929.357833 0.0160 MDMin: 165 22:21:41 -2929.357788 0.0155 MDMin: 166 22:21:42 -2929.357764 0.0155 MDMin: 167 22:21:42 -2929.357707 0.0154 MDMin: 168 22:21:43 -2929.357622 0.0151 MDMin: 169 22:21:43 -2929.357521 0.0149 MDMin: 170 22:21:44 -2929.357463 0.0145 MDMin: 171 22:21:45 -2929.357450 0.0145 MDMin: 172 22:21:46 -2929.357406 0.0145 MDMin: 173 22:21:47 -2929.357376 0.0143 MDMin: 174 22:21:48 -2929.357348 0.0142 MDMin: 175 22:21:48 -2929.357313 0.0141 MDMin: 176 22:21:49 -2929.357274 0.0140 MDMin: 177 22:21:49 -2929.357246 0.0138 MDMin: 178 22:21:50 -2929.357224 0.0138 MDMin: 179 22:21:50 -2929.357197 0.0137 MDMin: 180 22:21:51 -2929.357165 0.0135 MDMin: 181 22:21:51 -2929.357138 0.0134 MDMin: 182 22:21:52 -2929.357120 0.0134 MDMin: 183 22:21:53 -2929.357100 0.0133 MDMin: 184 22:21:53 -2929.357074 0.0132 MDMin: 185 22:21:54 -2929.357049 0.0131 MDMin: 186 22:21:54 -2929.357033 0.0130 MDMin: 187 22:21:55 -2929.357018 0.0129 MDMin: 188 22:21:55 -2929.356998 0.0128 MDMin: 189 22:21:56 -2929.356977 0.0127 MDMin: 190 22:21:57 -2929.356962 0.0127 MDMin: 191 22:21:57 -2929.356950 0.0126 MDMin: 192 22:21:58 -2929.356935 0.0126 MDMin: 193 22:21:59 -2929.356917 0.0125 MDMin: 194 22:21:59 -2929.356902 0.0124 MDMin: 195 22:22:00 -2929.356893 0.0124 MDMin: 196 22:22:00 -2929.356882 0.0123 MDMin: 197 22:22:01 -2929.356868 0.0123 MDMin: 198 22:22:01 -2929.356855 0.0122 MDMin: 199 22:22:02 -2929.356847 0.0122 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2929.570842 Iterations: 15 Function evaluations: 30 Formation Energy: 1.56013791392 Migration Energy: 0.670298822157 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8873813458205859, 1.561909919759728] [6, 0.6639698923347623, 1.5606864675366978] [7, 0.6702988221568376, 1.5601379139166056] [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: [0.8873813458205859, 0.6639698923347623] Fitting Results: (array([ 0.35708603, 66.28691477]), 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: [0.6639698923347623, 0.6702988221568376] Fitting Results: (array([ 0.68106299, -3.69210829]), 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: [0.8873813458205859, 0.6639698923347623, 0.6702988221568376] Fitting Results: (array([ 0.50232411, 45.97452414]), array([0.00407111]), 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: [1.561909919759728, 1.5606864675366978] Fitting Results: (array([1.5590059 , 0.36300231]), 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: [1.5606864675366978, 1.5601379139166056] Fitting Results: (array([1.55920494, 0.32000977]), 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: [1.561909919759728, 1.5606864675366978, 1.5601379139166056] Fitting Results: (array([1.55909513, 0.35052312]), array([1.53660746e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6810629862636741, 0.17873887505442906] Vacancy Formation Energy: [1.5592049408304642, 0.0001100607190183322] FIRE Uncertainty: 7.41587791708e-06 [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" 0.6810629862636741 "source-unit" "eV" "source-std-uncert-value" 0.17873887505442906 } "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" 2.86019545048 "source-unit" "angstrom" } "host-b" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-c" { "source-value" 2.86019545048 "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" 1.5592049408304642 "source-unit" "eV" "source-std-uncert-value" 0.0001100607190183322 } "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" 2.86019545048 "source-unit" "angstrom" } "host-b" { "source-value" 2.86019545048 "source-unit" "angstrom" } "host-c" { "source-value" 2.86019545048 "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" -8.560003734524884 "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" 2.86019545048 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86019545048 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86019545048 "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" ] } } ]