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: Nb MEAM_LAMMPS_SaLee_2008_NbFe__MO_162036141261_002 bcc [3.3024435490369797] 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 15:50:15 -1856.652264 0.4937 MDMin: 1 15:50:16 -1856.701391 0.4558 MDMin: 2 15:50:17 -1856.813879 0.3741 MDMin: 3 15:50:17 -1856.910741 0.2688 MDMin: 4 15:50:17 -1856.964740 4.5852 MDMin: 5 15:50:18 -1856.971199 0.2629 MDMin: 6 15:50:18 -1856.976931 0.2287 MDMin: 7 15:50:18 -1856.984811 0.1554 MDMin: 8 15:50:18 -1856.993106 0.1022 MDMin: 9 15:50:18 -1856.999776 0.0817 MDMin: 10 15:50:19 -1857.003800 0.0604 MDMin: 11 15:50:19 -1857.004956 0.0841 MDMin: 12 15:50:20 -1857.005034 0.0542 MDMin: 13 15:50:21 -1857.005275 0.0487 MDMin: 14 15:50:21 -1857.005674 0.0442 MDMin: 15 15:50:22 -1857.006050 0.0391 MDMin: 16 15:50:23 -1857.006362 0.0338 MDMin: 17 15:50:24 -1857.006557 0.0294 MDMin: 18 15:50:25 -1857.006633 0.0271 MDMin: 19 15:50:25 -1857.006678 0.0253 MDMin: 20 15:50:26 -1857.006713 0.0232 MDMin: 21 15:50:27 -1857.006726 0.0209 MDMin: 22 15:50:28 -1857.006708 0.0187 MDMin: 23 15:50:29 -1857.006673 0.0173 MDMin: 24 15:50:30 -1857.006650 0.0167 MDMin: 25 15:50:31 -1857.006611 0.0159 MDMin: 26 15:50:32 -1857.006549 0.0148 MDMin: 27 15:50:33 -1857.006455 0.0135 MDMin: 28 15:50:34 -1857.006330 0.0101 MDMin: 29 15:50:35 -1857.006237 0.0569 MDMin: 30 15:50:36 -1857.006215 0.3899 MDMin: 31 15:50:37 -1857.006188 1.5335 MDMin: 32 15:50:38 -1857.006159 0.5752 MDMin: 33 15:50:39 -1857.006147 0.5748 MDMin: 34 15:50:40 -1857.006111 0.5014 MDMin: 35 15:50:41 -1857.006074 0.7377 MDMin: 36 15:50:41 -1857.006062 0.4389 MDMin: 37 15:50:42 -1857.006032 0.3022 MDMin: 38 15:50:43 -1857.006016 0.1873 MDMin: 39 15:50:44 -1857.005993 0.1157 MDMin: 40 15:50:45 -1857.005960 0.2097 MDMin: 41 15:50:46 -1857.005933 0.2052 MDMin: 42 15:50:46 -1857.005916 0.1252 MDMin: 43 15:50:47 -1857.005894 0.0761 MDMin: 44 15:50:48 -1857.005861 0.1462 MDMin: 45 15:50:49 -1857.005831 0.1990 MDMin: 46 15:50:50 -1857.005813 0.1139 MDMin: 47 15:50:50 -1857.005794 0.0470 MDMin: 48 15:50:52 -1857.005760 0.0926 MDMin: 49 15:50:53 -1857.005721 0.2082 MDMin: 50 15:50:54 -1857.005701 0.1319 MDMin: 51 15:50:55 -1857.005688 0.0322 MDMin: 52 15:50:56 -1857.005650 0.0281 MDMin: 53 15:50:57 -1857.005588 0.0483 MDMin: 54 15:50:59 -1857.005515 0.3086 MDMin: 55 15:51:00 -1857.005496 0.1715 MDMin: 56 15:51:02 -1857.005484 0.0422 MDMin: 57 15:51:02 -1857.005444 0.1287 MDMin: 58 15:51:04 -1857.005414 0.1366 MDMin: 59 15:51:05 -1857.005399 0.0189 MDMin: 60 15:51:06 -1857.005361 0.0189 MDMin: 61 15:51:07 -1857.005301 0.0486 MDMin: 62 15:51:08 -1857.005228 0.1299 MDMin: 63 15:51:08 -1857.005202 0.1388 MDMin: 64 15:51:10 -1857.005190 0.0178 MDMin: 65 15:51:11 -1857.005156 0.0134 MDMin: 66 15:51:12 -1857.005100 0.0381 MDMin: 67 15:51:13 -1857.005031 0.0950 MDMin: 68 15:51:14 -1857.005003 0.1116 MDMin: 69 15:51:16 -1857.004992 0.0234 MDMin: 70 15:51:17 -1857.004956 0.0194 MDMin: 71 15:51:18 -1857.004901 0.0524 MDMin: 72 15:51:19 -1857.004849 0.0925 MDMin: 73 15:51:20 -1857.004830 0.0395 MDMin: 74 15:51:21 -1857.004802 0.0282 MDMin: 75 15:51:22 -1857.004760 0.0623 MDMin: 76 15:51:23 -1857.004720 0.0684 MDMin: 77 15:51:24 -1857.004699 0.0466 MDMin: 78 15:51:25 -1857.004671 0.0325 MDMin: 79 15:51:26 -1857.004633 0.0638 MDMin: 80 15:51:27 -1857.004597 0.0601 MDMin: 81 15:51:29 -1857.004575 0.0482 MDMin: 82 15:51:30 -1857.004546 0.0343 MDMin: 83 15:51:31 -1857.004509 0.0630 MDMin: 84 15:51:32 -1857.004475 0.0543 MDMin: 85 15:51:33 -1857.004451 0.0470 MDMin: 86 15:51:34 -1857.004421 0.0340 MDMin: 87 15:51:35 -1857.004383 0.0602 MDMin: 88 15:51:36 -1857.004350 0.0491 MDMin: 89 15:51:37 -1857.004325 0.0437 MDMin: 90 15:51:38 -1857.004294 0.0320 MDMin: 91 15:51:39 -1857.004257 0.0556 MDMin: 92 15:51:40 -1857.004223 0.0469 MDMin: 93 15:51:41 -1857.004198 0.0391 MDMin: 94 15:51:42 -1857.004166 0.0301 MDMin: 95 15:51:43 -1857.004128 0.0519 MDMin: 96 15:51:44 -1857.004094 0.0476 MDMin: 97 15:51:45 -1857.004069 0.0339 MDMin: 98 15:51:46 -1857.004036 0.0296 MDMin: 99 15:51:47 -1857.003997 0.0517 MDMin: 100 15:51:48 -1857.003962 0.0484 MDMin: 101 15:51:49 -1857.003938 0.0317 MDMin: 102 15:51:50 -1857.003904 0.0282 MDMin: 103 15:51:51 -1857.003863 0.0504 MDMin: 104 15:51:52 -1857.003828 0.0491 MDMin: 105 15:51:53 -1857.003804 0.0288 MDMin: 106 15:51:54 -1857.003770 0.0259 MDMin: 107 15:51:56 -1857.003727 0.0477 MDMin: 108 15:51:56 -1857.003690 0.0495 MDMin: 109 15:51:57 -1857.003666 0.0257 MDMin: 110 15:51:58 -1857.003632 0.0233 MDMin: 111 15:51:59 -1857.003588 0.0435 MDMin: 112 15:51:59 -1857.003549 0.0490 MDMin: 113 15:52:00 -1857.003525 0.0236 MDMin: 114 15:52:01 -1857.003491 0.0211 MDMin: 115 15:52:02 -1857.003446 0.0386 MDMin: 116 15:52:03 -1857.003405 0.0467 MDMin: 117 15:52:05 -1857.003381 0.0237 MDMin: 118 15:52:06 -1857.003348 0.0202 MDMin: 119 15:52:06 -1857.003305 0.0336 MDMin: 120 15:52:07 -1857.003263 0.0417 MDMin: 121 15:52:08 -1857.003237 0.0259 MDMin: 122 15:52:10 -1857.003206 0.0198 MDMin: 123 15:52:11 -1857.003170 0.0458 MDMin: 124 15:52:12 -1857.003140 0.0892 MDMin: 125 15:52:13 -1857.003125 0.0478 MDMin: 126 15:52:15 -1857.003110 0.0283 MDMin: 127 15:52:16 -1857.003084 0.0465 MDMin: 128 15:52:17 -1857.003056 0.0834 MDMin: 129 15:52:18 -1857.003040 0.0562 MDMin: 130 15:52:19 -1857.003027 0.0237 MDMin: 131 15:52:20 -1857.003001 0.0377 MDMin: 132 15:52:21 -1857.002971 0.0811 MDMin: 133 15:52:22 -1857.002953 0.0689 MDMin: 134 15:52:23 -1857.002941 0.0170 MDMin: 135 15:52:23 -1857.002916 0.0271 MDMin: 136 15:52:25 -1857.002880 0.0739 MDMin: 137 15:52:26 -1857.002859 0.0911 MDMin: 138 15:52:27 -1857.002848 0.0140 MDMin: 139 15:52:27 -1857.002823 0.0208 MDMin: 140 15:52:28 -1857.002784 0.0614 MDMin: 141 15:52:29 -1857.002759 0.1060 MDMin: 142 15:52:30 -1857.002748 0.0230 MDMin: 143 15:52:31 -1857.002730 0.0222 MDMin: 144 15:52:32 -1857.002699 0.0500 MDMin: 145 15:52:32 -1857.002673 0.0903 MDMin: 146 15:52:34 -1857.002660 0.0383 MDMin: 147 15:52:35 -1857.002646 0.0193 MDMin: 148 15:52:35 -1857.002619 0.0355 MDMin: 149 15:52:37 -1857.002589 0.0813 MDMin: 150 15:52:38 -1857.002573 0.0608 MDMin: 151 15:52:40 -1857.002563 0.0116 MDMin: 152 15:52:40 -1857.002536 0.0182 MDMin: 153 15:52:41 -1857.002495 0.0585 MDMin: 154 15:52:41 -1857.002470 0.1058 MDMin: 155 15:52:42 -1857.002460 0.0213 MDMin: 156 15:52:43 -1857.002443 0.0194 MDMin: 157 15:52:44 -1857.002412 0.0436 MDMin: 158 15:52:46 -1857.002386 0.0864 MDMin: 159 15:52:47 -1857.002373 0.0410 MDMin: 160 15:52:48 -1857.002361 0.0139 MDMin: 161 15:52:49 -1857.002335 0.0243 MDMin: 162 15:52:50 -1857.002299 0.0703 MDMin: 163 15:52:51 -1857.002280 0.0782 MDMin: 164 15:52:52 -1857.002271 0.0113 MDMin: 165 15:52:52 -1857.002246 0.0163 MDMin: 166 15:52:53 -1857.002207 0.0496 MDMin: 167 15:52:54 -1857.002180 0.0998 MDMin: 168 15:52:54 -1857.002169 0.0262 MDMin: 169 15:52:56 -1857.002156 0.0145 MDMin: 170 15:52:57 -1857.002128 0.0278 MDMin: 171 15:52:57 -1857.002095 0.0751 MDMin: 172 15:52:57 -1857.002079 0.0612 MDMin: 173 15:52:57 -1857.002070 0.0103 MDMin: 174 15:52:58 -1857.002044 0.0140 MDMin: 175 15:52:59 -1857.002003 0.0426 MDMin: 176 15:53:00 -1857.001973 0.1008 MDMin: 177 15:53:00 -1857.001962 0.0280 MDMin: 178 15:53:01 -1857.001951 0.0105 MDMin: 179 15:53:02 -1857.001924 0.0140 MDMin: 180 15:53:03 -1857.001881 0.0440 MDMin: 181 15:53:04 -1857.001852 0.0978 MDMin: 182 15:53:05 -1857.001842 0.0209 MDMin: 183 15:53:06 -1857.001828 0.0135 MDMin: 184 15:53:07 -1857.001799 0.0253 MDMin: 185 15:53:07 -1857.001766 0.0673 MDMin: 186 15:53:08 -1857.001750 0.0517 MDMin: 187 15:53:09 -1857.001741 0.0108 MDMin: 188 15:53:10 -1857.001714 0.0108 MDMin: 189 15:53:11 -1857.001670 0.0218 MDMin: 190 15:53:12 -1857.001622 0.0856 MDMin: 191 15:53:13 -1857.001608 0.0512 MDMin: 192 15:53:14 -1857.001599 0.0110 MDMin: 193 15:53:15 -1857.001571 0.0110 MDMin: 194 15:53:16 -1857.001526 0.0111 MDMin: 195 15:53:17 -1857.001367 0.9920 MDMin: 196 15:53:18 -1857.002083 0.3239 MDMin: 197 15:53:18 -1857.002076 0.2969 MDMin: 198 15:53:20 -1857.002051 0.2415 MDMin: 199 15:53:21 -1857.002001 0.1417 MDMin: 200 15:53:22 -1857.001905 0.1110 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1856.985123 Iterations: 15 Function evaluations: 30 Formation Energy: 2.511969031518447 Migration Energy: 0.532911515322894 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:53:26 -3216.196117 0.4955 MDMin: 1 15:53:27 -3216.245492 0.4574 MDMin: 2 15:53:28 -3216.358435 0.3753 MDMin: 3 15:53:30 -3216.455731 0.2696 MDMin: 4 15:53:31 -3216.510161 4.4459 MDMin: 5 15:53:31 -3216.516806 0.2612 MDMin: 6 15:53:33 -3216.522669 0.2259 MDMin: 7 15:53:34 -3216.530639 0.1512 MDMin: 8 15:53:35 -3216.538910 0.1002 MDMin: 9 15:53:36 -3216.545349 0.0768 MDMin: 10 15:53:37 -3216.548988 0.0558 MDMin: 11 15:53:37 -3216.549747 0.0538 MDMin: 12 15:53:38 -3216.549819 0.0498 MDMin: 13 15:53:40 -3216.550041 0.0476 MDMin: 14 15:53:41 -3216.550395 0.0438 MDMin: 15 15:53:42 -3216.550769 0.0389 MDMin: 16 15:53:43 -3216.551113 0.0335 MDMin: 17 15:53:44 -3216.551358 0.0284 MDMin: 18 15:53:45 -3216.551449 0.0258 MDMin: 19 15:53:46 -3216.551474 0.0248 MDMin: 20 15:53:47 -3216.551504 0.0232 MDMin: 21 15:53:48 -3216.551521 0.0211 MDMin: 22 15:53:49 -3216.551506 0.0188 MDMin: 23 15:53:50 -3216.551442 0.0164 MDMin: 24 15:53:50 -3216.551334 0.0523 MDMin: 25 15:53:52 -3216.551305 0.5162 MDMin: 26 15:53:54 -3216.551282 1.5320 MDMin: 27 15:53:54 -3216.551254 0.5889 MDMin: 28 15:53:55 -3216.551244 0.5939 MDMin: 29 15:53:56 -3216.551212 0.5549 MDMin: 30 15:53:57 -3216.551158 1.7335 MDMin: 31 15:53:58 -3216.551147 0.4516 MDMin: 32 15:53:59 -3216.551136 0.2040 MDMin: 33 15:54:00 -3216.551098 0.4793 MDMin: 34 15:54:01 -3216.551079 0.3885 MDMin: 35 15:54:02 -3216.551067 0.1466 MDMin: 36 15:54:03 -3216.551028 0.3542 MDMin: 37 15:54:04 -3216.551006 0.3459 MDMin: 38 15:54:05 -3216.550994 0.1176 MDMin: 39 15:54:06 -3216.550954 0.2903 MDMin: 40 15:54:08 -3216.550929 0.3175 MDMin: 41 15:54:09 -3216.550918 0.1025 MDMin: 42 15:54:10 -3216.550878 0.2633 MDMin: 43 15:54:11 -3216.550853 0.2794 MDMin: 44 15:54:11 -3216.550841 0.0751 MDMin: 45 15:54:12 -3216.550800 0.1984 MDMin: 46 15:54:13 -3216.550771 0.2595 MDMin: 47 15:54:14 -3216.550757 0.0385 MDMin: 48 15:54:15 -3216.550715 0.0910 MDMin: 49 15:54:16 -3216.550665 0.2262 MDMin: 50 15:54:16 -3216.550642 0.1653 MDMin: 51 15:54:17 -3216.550629 0.0327 MDMin: 52 15:54:18 -3216.550598 0.0664 MDMin: 53 15:54:18 -3216.550551 0.1391 MDMin: 54 15:54:19 -3216.550519 0.2634 MDMin: 55 15:54:20 -3216.550505 0.0604 MDMin: 56 15:54:21 -3216.550485 0.0517 MDMin: 57 15:54:22 -3216.550448 0.0685 MDMin: 58 15:54:23 -3216.550405 0.2272 MDMin: 59 15:54:24 -3216.550386 0.1252 MDMin: 60 15:54:25 -3216.550374 0.0248 MDMin: 61 15:54:26 -3216.550336 0.0656 MDMin: 62 15:54:27 -3216.550285 0.1270 MDMin: 63 15:54:28 -3216.550255 0.2047 MDMin: 64 15:54:29 -3216.550242 0.0289 MDMin: 65 15:54:30 -3216.550214 0.0493 MDMin: 66 15:54:31 -3216.550168 0.0699 MDMin: 67 15:54:32 -3216.550125 0.2298 MDMin: 68 15:54:33 -3216.550109 0.0687 MDMin: 69 15:54:35 -3216.550094 0.0183 MDMin: 70 15:54:36 -3216.550056 0.0185 MDMin: 71 15:54:38 -3216.549996 0.0241 MDMin: 72 15:54:40 -3216.549912 0.0411 MDMin: 73 15:54:41 -3216.549822 0.3057 MDMin: 74 15:54:42 -3216.549804 0.1190 MDMin: 75 15:54:43 -3216.549792 0.0434 MDMin: 76 15:54:44 -3216.549753 0.1022 MDMin: 77 15:54:45 -3216.549720 0.0958 MDMin: 78 15:54:46 -3216.549700 0.0489 MDMin: 79 15:54:47 -3216.549667 0.0421 MDMin: 80 15:54:48 -3216.549622 0.1136 MDMin: 81 15:54:49 -3216.549592 0.0937 MDMin: 82 15:54:50 -3216.549574 0.0230 MDMin: 83 15:54:50 -3216.549535 0.0198 MDMin: 84 15:54:51 -3216.549474 0.0599 MDMin: 85 15:54:52 -3216.549408 0.1193 MDMin: 86 15:54:53 -3216.549383 0.0795 MDMin: 87 15:54:54 -3216.549365 0.0225 MDMin: 88 15:54:55 -3216.549329 0.0397 MDMin: 89 15:54:56 -3216.549276 0.0551 MDMin: 90 15:54:57 -3216.549230 0.1530 MDMin: 91 15:54:58 -3216.549213 0.0321 MDMin: 92 15:54:59 -3216.549189 0.0310 MDMin: 93 15:55:00 -3216.549145 0.0332 MDMin: 94 15:55:01 -3216.549091 0.1033 MDMin: 95 15:55:01 -3216.549061 0.0741 MDMin: 96 15:55:02 -3216.549046 0.0178 MDMin: 97 15:55:03 -3216.549005 0.0336 MDMin: 98 15:55:05 -3216.548948 0.0500 MDMin: 99 15:55:06 -3216.548902 0.1291 MDMin: 100 15:55:07 -3216.548887 0.0153 MDMin: 101 15:55:08 -3216.548857 0.0206 MDMin: 102 15:55:09 -3216.548805 0.0244 MDMin: 103 15:55:10 -3216.548741 0.0854 MDMin: 104 15:55:11 -3216.548709 0.0701 MDMin: 105 15:55:12 -3216.548696 0.0269 MDMin: 106 15:55:13 -3216.548658 0.0478 MDMin: 107 15:55:14 -3216.548618 0.0483 MDMin: 108 15:55:16 -3216.548591 0.0426 MDMin: 109 15:55:16 -3216.548563 0.0274 MDMin: 110 15:55:17 -3216.548527 0.0419 MDMin: 111 15:55:18 -3216.548489 0.0405 MDMin: 112 15:55:20 -3216.548460 0.0434 MDMin: 113 15:55:21 -3216.548431 0.0275 MDMin: 114 15:55:21 -3216.548398 0.0357 MDMin: 115 15:55:22 -3216.548361 0.0341 MDMin: 116 15:55:23 -3216.548328 0.0437 MDMin: 117 15:55:24 -3216.548299 0.0277 MDMin: 118 15:55:24 -3216.548269 0.0298 MDMin: 119 15:55:25 -3216.548231 0.0283 MDMin: 120 15:55:26 -3216.548194 0.0424 MDMin: 121 15:55:27 -3216.548165 0.0288 MDMin: 122 15:55:28 -3216.548137 0.0247 MDMin: 123 15:55:28 -3216.548100 0.0230 MDMin: 124 15:55:30 -3216.548059 0.0387 MDMin: 125 15:55:31 -3216.548026 0.0311 MDMin: 126 15:55:32 -3216.548000 0.0207 MDMin: 127 15:55:33 -3216.547964 0.0186 MDMin: 128 15:55:34 -3216.547920 0.0332 MDMin: 129 15:55:35 -3216.547882 0.0330 MDMin: 130 15:55:35 -3216.547857 0.0190 MDMin: 131 15:55:36 -3216.547822 0.0161 MDMin: 132 15:55:37 -3216.547779 0.0274 MDMin: 133 15:55:37 -3216.547739 0.0495 MDMin: 134 15:55:38 -3216.547719 0.0558 MDMin: 135 15:55:39 -3216.547703 0.0401 MDMin: 136 15:55:40 -3216.547685 0.0378 MDMin: 137 15:55:41 -3216.547662 0.0503 MDMin: 138 15:55:42 -3216.547643 0.0551 MDMin: 139 15:55:42 -3216.547627 0.0395 MDMin: 140 15:55:44 -3216.547608 0.0371 MDMin: 141 15:55:45 -3216.547587 0.0493 MDMin: 142 15:55:45 -3216.547567 0.0543 MDMin: 143 15:55:46 -3216.547551 0.0390 MDMin: 144 15:55:47 -3216.547533 0.0364 MDMin: 145 15:55:48 -3216.547512 0.0483 MDMin: 146 15:55:49 -3216.547492 0.0536 MDMin: 147 15:55:50 -3216.547476 0.0386 MDMin: 148 15:55:51 -3216.547459 0.0358 MDMin: 149 15:55:52 -3216.547437 0.0473 MDMin: 150 15:55:53 -3216.547418 0.0528 MDMin: 151 15:55:53 -3216.547402 0.0383 MDMin: 152 15:55:54 -3216.547385 0.0351 MDMin: 153 15:55:55 -3216.547364 0.0463 MDMin: 154 15:55:55 -3216.547345 0.0522 MDMin: 155 15:55:56 -3216.547329 0.0382 MDMin: 156 15:55:57 -3216.547312 0.0345 MDMin: 157 15:55:58 -3216.547291 0.0452 MDMin: 158 15:55:59 -3216.547272 0.0515 MDMin: 159 15:55:59 -3216.547256 0.0381 MDMin: 160 15:56:00 -3216.547239 0.0339 MDMin: 161 15:56:01 -3216.547219 0.0441 MDMin: 162 15:56:02 -3216.547199 0.0508 MDMin: 163 15:56:03 -3216.547184 0.0380 MDMin: 164 15:56:03 -3216.547167 0.0332 MDMin: 165 15:56:04 -3216.547147 0.0429 MDMin: 166 15:56:04 -3216.547128 0.0502 MDMin: 167 15:56:05 -3216.547112 0.0380 MDMin: 168 15:56:06 -3216.547096 0.0326 MDMin: 169 15:56:06 -3216.547075 0.0417 MDMin: 170 15:56:07 -3216.547056 0.0495 MDMin: 171 15:56:08 -3216.547041 0.0380 MDMin: 172 15:56:09 -3216.547024 0.0319 MDMin: 173 15:56:09 -3216.547004 0.0405 MDMin: 174 15:56:10 -3216.546985 0.0487 MDMin: 175 15:56:11 -3216.546969 0.0379 MDMin: 176 15:56:12 -3216.546953 0.0312 MDMin: 177 15:56:13 -3216.546933 0.0393 MDMin: 178 15:56:14 -3216.546914 0.0480 MDMin: 179 15:56:15 -3216.546898 0.0378 MDMin: 180 15:56:16 -3216.546882 0.0304 MDMin: 181 15:56:16 -3216.546863 0.0380 MDMin: 182 15:56:17 -3216.546843 0.0471 MDMin: 183 15:56:18 -3216.546827 0.0376 MDMin: 184 15:56:19 -3216.546811 0.0296 MDMin: 185 15:56:19 -3216.546792 0.0367 MDMin: 186 15:56:20 -3216.546771 0.0462 MDMin: 187 15:56:21 -3216.546756 0.0373 MDMin: 188 15:56:22 -3216.546740 0.0288 MDMin: 189 15:56:23 -3216.546720 0.0354 MDMin: 190 15:56:24 -3216.546700 0.0453 MDMin: 191 15:56:24 -3216.546684 0.0369 MDMin: 192 15:56:26 -3216.546668 0.0278 MDMin: 193 15:56:27 -3216.546648 0.0340 MDMin: 194 15:56:27 -3216.546628 0.0442 MDMin: 195 15:56:28 -3216.546611 0.0363 MDMin: 196 15:56:29 -3216.546596 0.0269 MDMin: 197 15:56:30 -3216.546576 0.0326 MDMin: 198 15:56:31 -3216.546555 0.0431 MDMin: 199 15:56:32 -3216.546538 0.0356 MDMin: 200 15:56:32 -3216.546523 0.0258 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3216.526255 Iterations: 15 Function evaluations: 30 Formation Energy: 2.5073178667680622 Migration Energy: 0.536432972329294 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:56:38 -5113.577909 0.4968 MDMin: 1 15:56:39 -5113.627457 0.4585 MDMin: 2 15:56:40 -5113.740736 0.3762 MDMin: 3 15:56:41 -5113.838309 0.2701 MDMin: 4 15:56:42 -5113.892910 4.3702 MDMin: 5 15:56:43 -5113.899658 0.2604 MDMin: 6 15:56:44 -5113.905604 0.2244 MDMin: 7 15:56:45 -5113.913637 0.1489 MDMin: 8 15:56:46 -5113.921918 0.0991 MDMin: 9 15:56:47 -5113.928259 0.0745 MDMin: 10 15:56:47 -5113.931709 0.0530 MDMin: 11 15:56:48 -5113.932307 0.0487 MDMin: 12 15:56:49 -5113.932372 0.0481 MDMin: 13 15:56:50 -5113.932569 0.0461 MDMin: 14 15:56:51 -5113.932871 0.0426 MDMin: 15 15:56:51 -5113.933194 0.0382 MDMin: 16 15:56:52 -5113.933488 0.0329 MDMin: 17 15:56:52 -5113.933696 0.0278 MDMin: 18 15:56:53 -5113.933771 0.0246 MDMin: 19 15:56:54 -5113.933779 0.0238 MDMin: 20 15:56:54 -5113.933785 0.0224 MDMin: 21 15:56:55 -5113.933774 0.0206 MDMin: 22 15:56:56 -5113.933732 0.0185 MDMin: 23 15:56:57 -5113.933649 0.0570 MDMin: 24 15:56:58 -5113.933609 0.7369 MDMin: 25 15:56:59 -5113.933586 1.1805 MDMin: 26 15:56:59 -5113.933552 0.5388 MDMin: 27 15:57:00 -5113.933541 0.5566 MDMin: 28 15:57:01 -5113.933509 0.5706 MDMin: 29 15:57:02 -5113.933453 1.4198 MDMin: 30 15:57:02 -5113.933441 0.4254 MDMin: 31 15:57:03 -5113.933429 0.2750 MDMin: 32 15:57:03 -5113.933392 0.5367 MDMin: 33 15:57:04 -5113.933376 0.2869 MDMin: 34 15:57:05 -5113.933364 0.1073 MDMin: 35 15:57:06 -5113.933326 0.1948 MDMin: 36 15:57:07 -5113.933290 0.3057 MDMin: 37 15:57:07 -5113.933274 0.0414 MDMin: 38 15:57:08 -5113.933228 0.0803 MDMin: 39 15:57:09 -5113.933169 0.2432 MDMin: 40 15:57:09 -5113.933141 0.1978 MDMin: 41 15:57:09 -5113.933128 0.0360 MDMin: 42 15:57:09 -5113.933094 0.0366 MDMin: 43 15:57:09 -5113.933038 0.0999 MDMin: 44 15:57:10 -5113.932984 0.3500 MDMin: 45 15:57:10 -5113.932968 0.1251 MDMin: 46 15:57:10 -5113.932956 0.0288 MDMin: 47 15:57:10 -5113.932916 0.0688 MDMin: 48 15:57:10 -5113.932864 0.1384 MDMin: 49 15:57:11 -5113.932833 0.1702 MDMin: 50 15:57:11 -5113.932818 0.0296 MDMin: 51 15:57:11 -5113.932787 0.0509 MDMin: 52 15:57:11 -5113.932737 0.0820 MDMin: 53 15:57:12 -5113.932695 0.2078 MDMin: 54 15:57:13 -5113.932677 0.0553 MDMin: 55 15:57:14 -5113.932657 0.0345 MDMin: 56 15:57:15 -5113.932616 0.0380 MDMin: 57 15:57:15 -5113.932559 0.1369 MDMin: 58 15:57:16 -5113.932526 0.1286 MDMin: 59 15:57:17 -5113.932512 0.0375 MDMin: 60 15:57:17 -5113.932468 0.0907 MDMin: 61 15:57:18 -5113.932427 0.1051 MDMin: 62 15:57:19 -5113.932405 0.0521 MDMin: 63 15:57:20 -5113.932371 0.0429 MDMin: 64 15:57:21 -5113.932326 0.1042 MDMin: 65 15:57:21 -5113.932292 0.0889 MDMin: 66 15:57:22 -5113.932272 0.0329 MDMin: 67 15:57:23 -5113.932232 0.0305 MDMin: 68 15:57:24 -5113.932174 0.0907 MDMin: 69 15:57:25 -5113.932127 0.1112 MDMin: 70 15:57:26 -5113.932109 0.0166 MDMin: 71 15:57:26 -5113.932063 0.0308 MDMin: 72 15:57:28 -5113.931994 0.0451 MDMin: 73 15:57:29 -5113.931923 0.1834 MDMin: 74 15:57:30 -5113.931903 0.0556 MDMin: 75 15:57:31 -5113.931889 0.0206 MDMin: 76 15:57:31 -5113.931848 0.0343 MDMin: 77 15:57:32 -5113.931787 0.0459 MDMin: 78 15:57:33 -5113.931726 0.1483 MDMin: 79 15:57:34 -5113.931705 0.0462 MDMin: 80 15:57:34 -5113.931685 0.0200 MDMin: 81 15:57:35 -5113.931641 0.0158 MDMin: 82 15:57:36 -5113.931574 0.0362 MDMin: 83 15:57:37 -5113.931490 0.0657 MDMin: 84 15:57:38 -5113.931440 0.1544 MDMin: 85 15:57:39 -5113.931429 0.0391 MDMin: 86 15:57:40 -5113.931386 0.0358 MDMin: 87 15:57:40 -5113.931337 0.0766 MDMin: 88 15:57:41 -5113.931303 0.0537 MDMin: 89 15:57:42 -5113.931279 0.0265 MDMin: 90 15:57:43 -5113.931237 0.0227 MDMin: 91 15:57:43 -5113.931178 0.0554 MDMin: 92 15:57:44 -5113.931125 0.0660 MDMin: 93 15:57:45 -5113.931101 0.0225 MDMin: 94 15:57:46 -5113.931060 0.0183 MDMin: 95 15:57:47 -5113.931001 0.0425 MDMin: 96 15:57:47 -5113.930940 0.0588 MDMin: 97 15:57:48 -5113.930912 0.0371 MDMin: 98 15:57:49 -5113.930882 0.0204 MDMin: 99 15:57:49 -5113.930838 0.0330 MDMin: 100 15:57:51 -5113.930787 0.0381 MDMin: 101 15:57:51 -5113.930748 0.0507 MDMin: 102 15:57:52 -5113.930722 0.0194 MDMin: 103 15:57:53 -5113.930687 0.0225 MDMin: 104 15:57:53 -5113.930638 0.0236 MDMin: 105 15:57:54 -5113.930588 0.0457 MDMin: 106 15:57:55 -5113.930558 0.0251 MDMin: 107 15:57:56 -5113.930531 0.0148 MDMin: 108 15:57:57 -5113.930490 0.0205 MDMin: 109 15:57:57 -5113.930437 0.0282 MDMin: 110 15:57:58 -5113.930393 0.0472 MDMin: 111 15:57:59 -5113.930371 0.0158 MDMin: 112 15:57:59 -5113.930338 0.0172 MDMin: 113 15:58:00 -5113.930288 0.0217 MDMin: 114 15:58:00 -5113.930234 0.0466 MDMin: 115 15:58:01 -5113.930205 0.0290 MDMin: 116 15:58:02 -5113.930182 0.0115 MDMin: 117 15:58:02 -5113.930141 0.0112 MDMin: 118 15:58:03 -5113.930081 0.0213 MDMin: 119 15:58:03 -5113.930022 0.0819 MDMin: 120 15:58:03 -5113.930004 0.0624 MDMin: 121 15:58:04 -5113.929992 0.0102 MDMin: 122 15:58:04 -5113.929962 0.0143 MDMin: 123 15:58:04 -5113.929914 0.0449 MDMin: 124 15:58:05 -5113.929878 0.1147 MDMin: 125 15:58:05 -5113.929865 0.0291 MDMin: 126 15:58:06 -5113.929853 0.0104 MDMin: 127 15:58:06 -5113.929821 0.0168 MDMin: 128 15:58:07 -5113.929774 0.0559 MDMin: 129 15:58:07 -5113.929746 0.1021 MDMin: 130 15:58:08 -5113.929735 0.0136 MDMin: 131 15:58:09 -5113.929711 0.0170 MDMin: 132 15:58:09 -5113.929673 0.0449 MDMin: 133 15:58:10 -5113.929643 0.0898 MDMin: 134 15:58:10 -5113.929631 0.0281 MDMin: 135 15:58:11 -5113.929616 0.0154 MDMin: 136 15:58:11 -5113.929586 0.0289 MDMin: 137 15:58:12 -5113.929551 0.0727 MDMin: 138 15:58:13 -5113.929535 0.0559 MDMin: 139 15:58:13 -5113.929524 0.0094 MDMin: 140 15:58:13 -5113.929496 0.0116 MDMin: 141 15:58:14 -5113.929448 0.0339 MDMin: 142 15:58:14 -5113.929408 0.1080 MDMin: 143 15:58:15 -5113.929395 0.0423 MDMin: 144 15:58:15 -5113.929385 0.0094 MDMin: 145 15:58:16 -5113.929356 0.0110 MDMin: 146 15:58:17 -5113.929309 0.0310 MDMin: 147 15:58:18 -5113.929267 0.1064 MDMin: 148 15:58:18 -5113.929254 0.0461 MDMin: 149 15:58:19 -5113.929244 0.0096 MDMin: 150 15:58:19 -5113.929216 0.0118 MDMin: 151 15:58:20 -5113.929170 0.0345 MDMin: 152 15:58:20 -5113.929133 0.1019 MDMin: 153 15:58:21 -5113.929121 0.0370 MDMin: 154 15:58:21 -5113.929111 0.0097 MDMin: 155 15:58:22 -5113.929083 0.0109 MDMin: 156 15:58:22 -5113.929037 0.0299 MDMin: 157 15:58:23 -5113.928996 0.1009 MDMin: 158 15:58:23 -5113.928983 0.0430 MDMin: 159 15:58:24 -5113.928974 0.0098 MDMin: 160 15:58:24 -5113.928946 0.0113 MDMin: 161 15:58:25 -5113.928901 0.0311 MDMin: 162 15:58:25 -5113.928863 0.0963 MDMin: 163 15:58:26 -5113.928851 0.0364 MDMin: 164 15:58:26 -5113.928842 0.0099 MDMin: 165 15:58:27 -5113.928814 0.0102 MDMin: 166 15:58:27 -5113.928768 0.0246 MDMin: 167 15:58:28 -5113.928724 0.0914 MDMin: 168 15:58:29 -5113.928710 0.0461 MDMin: 169 15:58:29 -5113.928701 0.0101 MDMin: 170 15:58:29 -5113.928674 0.0101 MDMin: 171 15:58:30 -5113.928629 0.0214 MDMin: 172 15:58:31 -5113.928581 0.0824 MDMin: 173 15:58:31 -5113.928567 0.0483 MDMin: 174 15:58:32 -5113.928558 0.0103 MDMin: 175 15:58:33 -5113.928530 0.0103 MDMin: 176 15:58:33 -5113.928485 0.0120 MDMin: 177 15:58:34 -5113.928425 0.0459 MDMin: 178 15:58:34 -5113.928398 0.0810 MDMin: 179 15:58:35 -5113.928389 0.0106 MDMin: 180 15:58:35 -5113.928358 0.0143 MDMin: 181 15:58:36 -5113.928316 0.0393 MDMin: 182 15:58:36 -5113.928290 0.0626 MDMin: 183 15:58:37 -5113.928280 0.0107 MDMin: 184 15:58:37 -5113.927806 0.7395 MDMin: 185 15:58:38 -5113.928816 0.4631 MDMin: 186 15:58:39 -5113.928809 0.3343 MDMin: 187 15:58:39 -5113.928784 0.1582 MDMin: 188 15:58:39 -5113.928711 0.2204 MDMin: 189 15:58:39 -5113.928701 0.0934 MDMin: 190 15:58:40 -5113.928662 0.0460 MDMin: 191 15:58:40 -5113.928652 0.0272 MDMin: 192 15:58:41 -5113.928621 0.0242 MDMin: 193 15:58:41 -5113.928606 0.0186 MDMin: 194 15:58:41 -5113.928570 0.0135 MDMin: 195 15:58:42 -5113.928513 0.0170 MDMin: 196 15:58:43 -5113.928440 0.0115 MDMin: 197 15:58:43 -5113.928341 0.0306 MDMin: 198 15:58:44 -5113.928272 0.0249 MDMin: 199 15:58:44 -5113.928263 0.0152 MDMin: 200 15:58:45 -5113.928232 0.0212 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5113.910646 Iterations: 16 Function evaluations: 32 Formation Energy: 2.5048292292658516 Migration Energy: 0.5345337105327417 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.532911515322894, 2.511969031518447] [6, 0.536432972329294, 2.5073178667680622] [7, 0.5345337105327417, 2.5048292292658516] [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: [0.532911515322894, 0.536432972329294] Fitting Results: (array([ 0.54127014, -1.0448279 ]), 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: [0.536432972329294, 0.5345337105327417] Fitting Results: (array([0.53130347, 1.1079725 ]), 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: [0.532911515322894, 0.536432972329294, 0.5345337105327417] Fitting Results: (array([ 0.53680211, -0.41994746]), array([3.85286929e-06]), 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: [2.511969031518447, 2.5073178667680622] Fitting Results: (array([2.5009289 , 1.38001591]), 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: [2.5073178667680622, 2.5048292292658516] Fitting Results: (array([2.50059659, 1.45179666]), 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: [2.511969031518447, 2.5073178667680622, 2.5048292292658516] Fitting Results: (array([2.50077993, 1.40085128]), array([4.28343926e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5313034699968733, 0.005498635240174354] Vacancy Formation Energy: [2.5005965859550052, 0.00018334078206860838] 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" 0.5313034699968733 "source-unit" "eV" "source-std-uncert-value" 0.005498635240174354 } "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" 3.3024435490369797 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024435490369797 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024435490369797 "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" [ "Nb" ] } } { "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" 2.5005965859550052 "source-unit" "eV" "source-std-uncert-value" 0.00018334078206860838 } "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" 3.3024435490369797 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024435490369797 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024435490369797 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.940000025568322 "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" 3.3024435490369797 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3024435490369797 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.3024435490369797 "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" [ "Nb" ] } } ]