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: Si SW_LeeHwang_2012LDA_Si__MO_517338295712_001 diamond [5.386678099632264] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:20:27 -639.551543 1.5957 MDMin: 1 12:20:27 -639.826192 1.3379 MDMin: 2 12:20:27 -640.170299 0.7658 MDMin: 3 12:20:27 -640.287110 0.3394 MDMin: 4 12:20:27 -640.314570 0.2773 MDMin: 5 12:20:28 -640.330638 0.2734 MDMin: 6 12:20:28 -640.337920 0.2760 MDMin: 7 12:20:28 -640.341799 0.2941 MDMin: 8 12:20:28 -640.344347 0.3327 MDMin: 9 12:20:28 -640.346346 0.3352 MDMin: 10 12:20:28 -640.347713 0.3171 MDMin: 11 12:20:29 -640.348662 0.3719 MDMin: 12 12:20:29 -640.349660 0.3962 MDMin: 13 12:20:29 -640.350206 0.4282 MDMin: 14 12:20:29 -640.350669 0.4756 MDMin: 15 12:20:29 -640.351033 0.7363 MDMin: 16 12:20:30 -640.351333 0.8797 MDMin: 17 12:20:30 -640.351573 0.7760 MDMin: 18 12:20:30 -640.351757 0.5384 MDMin: 19 12:20:30 -640.351892 0.4246 MDMin: 20 12:20:31 -640.352010 0.3929 MDMin: 21 12:20:31 -640.352129 0.3506 MDMin: 22 12:20:31 -640.352230 0.3071 MDMin: 23 12:20:31 -640.352307 0.2704 MDMin: 24 12:20:31 -640.352383 0.2314 MDMin: 25 12:20:31 -640.352462 0.1883 MDMin: 26 12:20:31 -640.352531 0.1515 MDMin: 27 12:20:31 -640.352583 0.1248 MDMin: 28 12:20:32 -640.352635 0.1391 MDMin: 29 12:20:32 -640.352694 0.1641 MDMin: 30 12:20:32 -640.352746 0.1935 MDMin: 31 12:20:32 -640.352787 0.2202 MDMin: 32 12:20:32 -640.352826 0.2508 MDMin: 33 12:20:32 -640.352870 0.2876 MDMin: 34 12:20:32 -640.352913 0.3211 MDMin: 35 12:20:32 -640.352949 0.3371 MDMin: 36 12:20:32 -640.352980 0.3347 MDMin: 37 12:20:32 -640.353013 0.3096 MDMin: 38 12:20:32 -640.353048 0.2571 MDMin: 39 12:20:32 -640.353078 0.2003 MDMin: 40 12:20:32 -640.353102 0.1521 MDMin: 41 12:20:32 -640.353130 0.1099 MDMin: 42 12:20:32 -640.353161 0.1199 MDMin: 43 12:20:33 -640.353188 0.1306 MDMin: 44 12:20:33 -640.353211 0.1413 MDMin: 45 12:20:33 -640.353237 0.1553 MDMin: 46 12:20:33 -640.353266 0.1745 MDMin: 47 12:20:33 -640.353295 0.1968 MDMin: 48 12:20:34 -640.353318 0.2192 MDMin: 49 12:20:34 -640.353341 0.2438 MDMin: 50 12:20:35 -640.353367 0.2742 MDMin: 51 12:20:35 -640.353394 0.3085 MDMin: 52 12:20:36 -640.353419 0.3405 MDMin: 53 12:20:36 -640.353441 0.3670 MDMin: 54 12:20:36 -640.353464 0.3882 MDMin: 55 12:20:37 -640.353489 0.4011 MDMin: 56 12:20:37 -640.353513 0.4015 MDMin: 57 12:20:37 -640.353535 0.3909 MDMin: 58 12:20:37 -640.353556 0.3721 MDMin: 59 12:20:38 -640.353579 0.3446 MDMin: 60 12:20:38 -640.353602 0.3118 MDMin: 61 12:20:38 -640.353623 0.2806 MDMin: 62 12:20:39 -640.353644 0.2514 MDMin: 63 12:20:39 -640.353666 0.2206 MDMin: 64 12:20:39 -640.353689 0.1907 MDMin: 65 12:20:40 -640.353710 0.1666 MDMin: 66 12:20:40 -640.353730 0.1464 MDMin: 67 12:20:40 -640.353751 0.1261 MDMin: 68 12:20:41 -640.353775 0.1070 MDMin: 69 12:20:41 -640.353796 0.0924 MDMin: 70 12:20:41 -640.353815 0.0810 MDMin: 71 12:20:42 -640.353837 0.0692 MDMin: 72 12:20:42 -640.353861 0.0579 MDMin: 73 12:20:42 -640.353882 0.0496 MDMin: 74 12:20:43 -640.353900 0.0434 MDMin: 75 12:20:43 -640.353921 0.0385 MDMin: 76 12:20:43 -640.353947 0.0367 MDMin: 77 12:20:44 -640.353968 0.0351 MDMin: 78 12:20:44 -640.353985 0.0339 MDMin: 79 12:20:44 -640.354007 0.0330 MDMin: 80 12:20:45 -640.354033 0.0340 MDMin: 81 12:20:45 -640.354056 0.0347 MDMin: 82 12:20:45 -640.354072 0.0351 MDMin: 83 12:20:45 -640.354093 0.0356 MDMin: 84 12:20:46 -640.354120 0.0360 MDMin: 85 12:20:46 -640.354144 0.0363 MDMin: 86 12:20:46 -640.354160 0.0365 MDMin: 87 12:20:46 -640.354180 0.0366 MDMin: 88 12:20:46 -640.354208 0.0366 MDMin: 89 12:20:46 -640.354234 0.0366 MDMin: 90 12:20:47 -640.354250 0.0365 MDMin: 91 12:20:47 -640.354269 0.0364 MDMin: 92 12:20:47 -640.354295 0.0363 MDMin: 93 12:20:47 -640.354243 0.4328 MDMin: 94 12:20:48 -640.353825 0.4420 MDMin: 95 12:20:48 -640.353015 0.4628 MDMin: 96 12:20:48 -640.352031 0.4917 MDMin: 97 12:20:48 -640.351178 0.4736 MDMin: 98 12:20:48 -640.350656 0.5131 MDMin: 99 12:20:48 -640.350480 0.7426 MDMin: 100 12:20:48 -640.350428 0.7146 MDMin: 101 12:20:48 -640.350419 0.4448 MDMin: 102 12:20:49 -640.350478 0.1892 MDMin: 103 12:20:49 -640.350511 0.1941 MDMin: 104 12:20:49 -640.350644 0.2283 MDMin: 105 12:20:49 -640.350868 0.2755 MDMin: 106 12:20:49 -640.351121 0.3274 MDMin: 107 12:20:49 -640.351349 0.3766 MDMin: 108 12:20:49 -640.351624 0.4357 MDMin: 109 12:20:49 -640.351990 0.5134 MDMin: 110 12:20:50 -640.352434 0.5966 MDMin: 111 12:20:50 -640.352888 0.6602 MDMin: 112 12:20:50 -640.353303 0.6884 MDMin: 113 12:20:50 -640.353737 0.6860 MDMin: 114 12:20:50 -640.354265 0.6472 MDMin: 115 12:20:50 -640.354862 0.5765 MDMin: 116 12:20:50 -640.355424 0.5037 MDMin: 117 12:20:50 -640.356000 0.4330 MDMin: 118 12:20:50 -640.356741 0.3524 MDMin: 119 12:20:50 -640.357626 0.2747 MDMin: 120 12:20:51 -640.358430 0.2211 MDMin: 121 12:20:51 -640.359236 0.1785 MDMin: 122 12:20:51 -640.360325 0.1326 MDMin: 123 12:20:51 -640.361631 0.1022 MDMin: 124 12:20:51 -640.360530 0.3021 MDMin: 125 12:20:51 -640.359759 0.2813 MDMin: 126 12:20:51 -640.358155 0.2290 MDMin: 127 12:20:51 -640.355971 0.2905 MDMin: 128 12:20:51 -640.353867 0.4151 MDMin: 129 12:20:51 -640.352315 0.5888 MDMin: 130 12:20:51 -640.351532 0.7157 MDMin: 131 12:20:52 -640.351173 0.7853 MDMin: 132 12:20:52 -640.350707 0.8107 MDMin: 133 12:20:52 -640.350209 0.7205 MDMin: 134 12:20:52 -640.349810 0.5322 MDMin: 135 12:20:52 -640.349742 0.4144 MDMin: 136 12:20:52 -640.349678 0.3195 MDMin: 137 12:20:53 -640.349611 0.2787 MDMin: 138 12:20:53 -640.349620 0.2271 MDMin: 139 12:20:54 -640.349712 0.1794 MDMin: 140 12:20:54 -640.349807 0.1456 MDMin: 141 12:20:54 -640.349987 0.0948 MDMin: 142 12:20:55 -640.350330 0.0938 MDMin: 143 12:20:56 -640.350690 0.0967 MDMin: 144 12:20:57 -640.350859 0.0982 MDMin: 145 12:20:57 -640.351214 0.1019 MDMin: 146 12:20:57 -640.351818 0.1311 MDMin: 147 12:20:58 -640.352653 0.2243 MDMin: 148 12:20:59 -640.353513 0.3086 MDMin: 149 12:21:00 -640.354011 0.3115 MDMin: 150 12:21:01 -640.354294 0.2935 MDMin: 151 12:21:02 -640.354814 0.2344 MDMin: 152 12:21:02 -640.355632 0.2201 MDMin: 153 12:21:04 -640.356557 0.2492 MDMin: 154 12:21:05 -640.357230 0.2609 MDMin: 155 12:21:06 -640.357656 0.2625 MDMin: 156 12:21:07 -640.358313 0.2607 MDMin: 157 12:21:08 -640.359308 0.2439 MDMin: 158 12:21:09 -640.360275 0.2035 MDMin: 159 12:21:10 -640.360776 0.2341 MDMin: 160 12:21:10 -640.361516 0.1982 MDMin: 161 12:21:11 -640.362439 0.1926 MDMin: 162 12:21:11 -640.363160 0.1826 MDMin: 163 12:21:12 -640.363785 0.1411 MDMin: 164 12:21:13 -640.364516 0.1257 MDMin: 165 12:21:14 -640.365318 0.1314 MDMin: 166 12:21:15 -640.366034 0.0934 MDMin: 167 12:21:16 -640.366711 0.0676 MDMin: 168 12:21:17 -640.367491 0.0623 MDMin: 169 12:21:18 -640.368284 0.0623 MDMin: 170 12:21:19 -640.368957 0.0627 MDMin: 171 12:21:19 -640.369660 0.0630 MDMin: 172 12:21:20 -640.370485 0.0634 MDMin: 173 12:21:21 -640.371257 0.0638 MDMin: 174 12:21:23 -640.371896 0.0642 MDMin: 175 12:21:24 -640.372589 0.0646 MDMin: 176 12:21:25 -640.373380 0.0650 MDMin: 177 12:21:27 -640.374083 0.0654 MDMin: 178 12:21:27 -640.374660 0.0658 MDMin: 179 12:21:28 -640.374974 0.4397 MDMin: 180 12:21:28 -640.374008 0.4356 MDMin: 181 12:21:29 -640.372207 0.3622 MDMin: 182 12:21:30 -640.369855 0.2902 MDMin: 183 12:21:32 -640.367276 0.3190 MDMin: 184 12:21:33 -640.365108 0.3609 MDMin: 185 12:21:33 -640.364270 0.4129 MDMin: 186 12:21:34 -640.363465 0.4709 MDMin: 187 12:21:34 -640.362295 0.5568 MDMin: 188 12:21:35 -640.360874 0.6422 MDMin: 189 12:21:36 -640.359519 0.6567 MDMin: 190 12:21:36 -640.358746 0.6238 MDMin: 191 12:21:37 -640.358243 0.5854 MDMin: 192 12:21:38 -640.357375 0.5018 MDMin: 193 12:21:39 -640.356091 0.3605 MDMin: 194 12:21:40 -640.354922 0.2493 MDMin: 195 12:21:40 -640.354609 0.2259 MDMin: 196 12:21:41 -640.353709 0.1616 MDMin: 197 12:21:42 -640.352682 0.1089 MDMin: 198 12:21:43 -640.352042 0.1026 MDMin: 199 12:21:44 -640.351579 0.0992 MDMin: 200 12:21:46 -640.350844 0.0919 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 640.830822 Iterations: 16 Function evaluations: 32 Formation Energy: 2.9932399999429435 Migration Energy: -0.27746160486196914 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:21:49 -1525.550583 1.5957 MDMin: 1 12:21:50 -1525.825232 1.3379 MDMin: 2 12:21:51 -1526.169339 0.7658 MDMin: 3 12:21:51 -1526.286150 0.3394 MDMin: 4 12:21:51 -1526.313614 0.2773 MDMin: 5 12:21:53 -1526.329738 0.2734 MDMin: 6 12:21:54 -1526.337268 0.2759 MDMin: 7 12:21:56 -1526.341425 0.2953 MDMin: 8 12:21:56 -1526.344242 0.3344 MDMin: 9 12:21:58 -1526.346472 0.3367 MDMin: 10 12:21:59 -1526.348117 0.3165 MDMin: 11 12:21:59 -1526.349271 0.3741 MDMin: 12 12:22:00 -1526.350457 0.4003 MDMin: 13 12:22:01 -1526.351176 0.4334 MDMin: 14 12:22:02 -1526.351791 0.5004 MDMin: 15 12:22:03 -1526.352297 0.7558 MDMin: 16 12:22:05 -1526.352712 0.8793 MDMin: 17 12:22:06 -1526.353046 0.7595 MDMin: 18 12:22:07 -1526.353306 0.5286 MDMin: 19 12:22:08 -1526.353508 0.4176 MDMin: 20 12:22:11 -1526.353691 0.3833 MDMin: 21 12:22:12 -1526.353872 0.3410 MDMin: 22 12:22:14 -1526.354029 0.2993 MDMin: 23 12:22:15 -1526.354157 0.2631 MDMin: 24 12:22:16 -1526.354279 0.2267 MDMin: 25 12:22:18 -1526.354404 0.1892 MDMin: 26 12:22:18 -1526.354513 0.1637 MDMin: 27 12:22:20 -1526.354601 0.1862 MDMin: 28 12:22:21 -1526.354687 0.2135 MDMin: 29 12:22:21 -1526.354777 0.2470 MDMin: 30 12:22:22 -1526.354859 0.2810 MDMin: 31 12:22:23 -1526.354927 0.3074 MDMin: 32 12:22:25 -1526.354990 0.3252 MDMin: 33 12:22:26 -1526.355056 0.3285 MDMin: 34 12:22:28 -1526.355120 0.3072 MDMin: 35 12:22:28 -1526.355173 0.2696 MDMin: 36 12:22:29 -1526.355219 0.2236 MDMin: 37 12:22:30 -1526.355269 0.1700 MDMin: 38 12:22:32 -1526.355319 0.1157 MDMin: 39 12:22:32 -1526.355361 0.0851 MDMin: 40 12:22:33 -1526.355399 0.0906 MDMin: 41 12:22:34 -1526.355442 0.0981 MDMin: 42 12:22:34 -1526.355488 0.1077 MDMin: 43 12:22:35 -1526.355527 0.1176 MDMin: 44 12:22:37 -1526.355560 0.1281 MDMin: 45 12:22:38 -1526.355598 0.1417 MDMin: 46 12:22:39 -1526.355638 0.1595 MDMin: 47 12:22:41 -1526.355676 0.1797 MDMin: 48 12:22:42 -1526.355708 0.2003 MDMin: 49 12:22:43 -1526.355740 0.2236 MDMin: 50 12:22:44 -1526.355775 0.2521 MDMin: 51 12:22:45 -1526.355810 0.2836 MDMin: 52 12:22:46 -1526.355841 0.3134 MDMin: 53 12:22:47 -1526.355870 0.3395 MDMin: 54 12:22:48 -1526.355900 0.3624 MDMin: 55 12:22:49 -1526.355932 0.3790 MDMin: 56 12:22:51 -1526.355962 0.3853 MDMin: 57 12:22:52 -1526.355989 0.3820 MDMin: 58 12:22:53 -1526.356015 0.3706 MDMin: 59 12:22:54 -1526.356044 0.3513 MDMin: 60 12:22:55 -1526.356072 0.3273 MDMin: 61 12:22:56 -1526.356097 0.3033 MDMin: 62 12:22:57 -1526.356122 0.2793 MDMin: 63 12:22:58 -1526.356149 0.2536 MDMin: 64 12:22:58 -1526.356176 0.2290 MDMin: 65 12:22:59 -1526.356200 0.2086 MDMin: 66 12:23:00 -1526.356224 0.1904 MDMin: 67 12:23:01 -1526.356250 0.1722 MDMin: 68 12:23:02 -1526.356276 0.1553 MDMin: 69 12:23:03 -1526.356300 0.1416 MDMin: 70 12:23:03 -1526.356323 0.1300 MDMin: 71 12:23:05 -1526.356348 0.1183 MDMin: 72 12:23:06 -1526.356374 0.1071 MDMin: 73 12:23:08 -1526.356398 0.0980 MDMin: 74 12:23:09 -1526.356420 0.0904 MDMin: 75 12:23:10 -1526.356443 0.0828 MDMin: 76 12:23:11 -1526.356469 0.0753 MDMin: 77 12:23:11 -1526.356493 0.0689 MDMin: 78 12:23:12 -1526.356514 0.0639 MDMin: 79 12:23:14 -1526.356537 0.0588 MDMin: 80 12:23:15 -1526.356563 0.0536 MDMin: 81 12:23:16 -1526.356587 0.0491 MDMin: 82 12:23:18 -1526.356607 0.0456 MDMin: 83 12:23:19 -1526.356629 0.0422 MDMin: 84 12:23:20 -1526.356654 0.0385 MDMin: 85 12:23:21 -1526.356679 0.0353 MDMin: 86 12:23:22 -1526.356699 0.0352 MDMin: 87 12:23:23 -1526.356581 0.4322 MDMin: 88 12:23:24 -1526.356191 0.4372 MDMin: 89 12:23:25 -1526.355427 0.4518 MDMin: 90 12:23:26 -1526.354441 0.4789 MDMin: 91 12:23:26 -1526.353501 0.4718 MDMin: 92 12:23:27 -1526.352868 0.5236 MDMin: 93 12:23:29 -1526.352617 0.7277 MDMin: 94 12:23:31 -1526.352483 0.7558 MDMin: 95 12:23:32 -1526.352357 0.5201 MDMin: 96 12:23:33 -1526.352281 0.1761 MDMin: 97 12:23:34 -1526.352278 0.1848 MDMin: 98 12:23:36 -1526.352303 0.2171 MDMin: 99 12:23:37 -1526.352354 0.2430 MDMin: 100 12:23:39 -1526.352464 0.2832 MDMin: 101 12:23:40 -1526.352668 0.3441 MDMin: 102 12:23:40 -1526.352944 0.4194 MDMin: 103 12:23:41 -1526.353208 0.4905 MDMin: 104 12:23:43 -1526.353456 0.5538 MDMin: 105 12:23:43 -1526.353769 0.6213 MDMin: 106 12:23:44 -1526.354168 0.6779 MDMin: 107 12:23:45 -1526.354594 0.6933 MDMin: 108 12:23:45 -1526.354952 0.6704 MDMin: 109 12:23:46 -1526.355297 0.6246 MDMin: 110 12:23:47 -1526.355729 0.5486 MDMin: 111 12:23:48 -1526.356232 0.4542 MDMin: 112 12:23:49 -1526.356670 0.3799 MDMin: 113 12:23:50 -1526.357080 0.3206 MDMin: 114 12:23:51 -1526.357624 0.2817 MDMin: 115 12:23:52 -1526.358315 0.2880 MDMin: 116 12:23:53 -1526.358984 0.2825 MDMin: 117 12:23:54 -1526.359602 0.2689 MDMin: 118 12:23:55 -1526.360368 0.2576 MDMin: 119 12:23:56 -1526.361352 0.2285 MDMin: 120 12:23:57 -1526.360914 0.2893 MDMin: 121 12:23:59 -1526.360184 0.1737 MDMin: 122 12:23:59 -1526.358806 0.1874 MDMin: 123 12:24:00 -1526.357134 0.2369 MDMin: 124 12:24:01 -1526.355498 0.3448 MDMin: 125 12:24:02 -1526.354409 0.4892 MDMin: 126 12:24:02 -1526.353967 0.5911 MDMin: 127 12:24:04 -1526.353542 0.7000 MDMin: 128 12:24:05 -1526.353045 0.8112 MDMin: 129 12:24:06 -1526.352585 0.8274 MDMin: 130 12:24:07 -1526.352268 0.7025 MDMin: 131 12:24:08 -1526.352210 0.5783 MDMin: 132 12:24:09 -1526.352167 0.4619 MDMin: 133 12:24:10 -1526.352137 0.3220 MDMin: 134 12:24:11 -1526.352183 0.2681 MDMin: 135 12:24:12 -1526.352283 0.2610 MDMin: 136 12:24:13 -1526.352397 0.2414 MDMin: 137 12:24:14 -1526.352599 0.1980 MDMin: 138 12:24:16 -1526.352915 0.1448 MDMin: 139 12:24:17 -1526.353213 0.1914 MDMin: 140 12:24:18 -1526.353441 0.2287 MDMin: 141 12:24:19 -1526.353781 0.2771 MDMin: 142 12:24:20 -1526.354275 0.3075 MDMin: 143 12:24:21 -1526.354815 0.2685 MDMin: 144 12:24:22 -1526.355185 0.2143 MDMin: 145 12:24:23 -1526.355515 0.1655 MDMin: 146 12:24:24 -1526.356023 0.1304 MDMin: 147 12:24:26 -1526.356687 0.1457 MDMin: 148 12:24:27 -1526.357243 0.1611 MDMin: 149 12:24:28 -1526.357611 0.1727 MDMin: 150 12:24:29 -1526.358130 0.1901 MDMin: 151 12:24:31 -1526.358860 0.2152 MDMin: 152 12:24:32 -1526.359645 0.2404 MDMin: 153 12:24:33 -1526.360232 0.2553 MDMin: 154 12:24:34 -1526.360755 0.2642 MDMin: 155 12:24:35 -1526.361468 0.2684 MDMin: 156 12:24:35 -1526.362390 0.2659 MDMin: 157 12:24:37 -1526.363329 0.2611 MDMin: 158 12:24:38 -1526.364028 0.2463 MDMin: 159 12:24:39 -1526.364817 0.2219 MDMin: 160 12:24:40 -1526.365909 0.1955 MDMin: 161 12:24:41 -1526.367078 0.1641 MDMin: 162 12:24:41 -1526.367877 0.1571 MDMin: 163 12:24:42 -1526.368661 0.1395 MDMin: 164 12:24:43 -1526.369649 0.1322 MDMin: 165 12:24:44 -1526.370576 0.1134 MDMin: 166 12:24:45 -1526.371302 0.0858 MDMin: 167 12:24:46 -1526.372129 0.0686 MDMin: 168 12:24:47 -1526.373143 0.0675 MDMin: 169 12:24:48 -1526.374031 0.0685 MDMin: 170 12:24:49 -1526.374753 0.0694 MDMin: 171 12:24:50 -1526.375652 0.0706 MDMin: 172 12:24:51 -1526.376705 0.0722 MDMin: 173 12:24:51 -1526.377543 0.0735 MDMin: 174 12:24:51 -1526.377298 0.3692 MDMin: 175 12:24:52 -1526.376342 0.3719 MDMin: 176 12:24:52 -1526.374556 0.3349 MDMin: 177 12:24:53 -1526.372197 0.2967 MDMin: 178 12:24:54 -1526.369578 0.3521 MDMin: 179 12:24:55 -1526.367326 0.4444 MDMin: 180 12:24:56 -1526.366405 0.5063 MDMin: 181 12:24:57 -1526.365700 0.5582 MDMin: 182 12:24:58 -1526.364580 0.6309 MDMin: 183 12:24:59 -1526.363103 0.6763 MDMin: 184 12:25:00 -1526.361537 0.6167 MDMin: 185 12:25:01 -1526.360659 0.5352 MDMin: 186 12:25:01 -1526.360293 0.4981 MDMin: 187 12:25:02 -1526.359364 0.3972 MDMin: 188 12:25:02 -1526.357939 0.2540 MDMin: 189 12:25:03 -1526.356503 0.1517 MDMin: 190 12:25:04 -1526.356124 0.1340 MDMin: 191 12:25:05 -1526.355166 0.1003 MDMin: 192 12:25:06 -1526.353820 0.0975 MDMin: 193 12:25:07 -1526.352522 0.0995 MDMin: 194 12:25:08 -1526.352003 0.1107 MDMin: 195 12:25:09 -1526.351453 0.1240 MDMin: 196 12:25:10 -1526.350631 0.1469 MDMin: 197 12:25:11 -1526.349655 0.1797 MDMin: 198 12:25:12 -1526.348859 0.2131 MDMin: 199 12:25:13 -1526.348475 0.2325 MDMin: 200 12:25:14 -1526.348140 0.2514 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1526.845911 Iterations: 16 Function evaluations: 32 Formation Energy: 2.993239999942716 Migration Energy: -0.29351068419555304 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:25:15 -2986.251703 1.5957 MDMin: 1 12:25:16 -2986.526352 1.3379 MDMin: 2 12:25:16 -2986.870459 0.7658 MDMin: 3 12:25:18 -2986.987270 0.3394 MDMin: 4 12:25:19 -2987.014734 0.2773 MDMin: 5 12:25:19 -2987.030858 0.2734 MDMin: 6 12:25:20 -2987.038388 0.2759 MDMin: 7 12:25:20 -2987.042549 0.2953 MDMin: 8 12:25:21 -2987.045378 0.3344 MDMin: 9 12:25:22 -2987.047635 0.3367 MDMin: 10 12:25:23 -2987.049318 0.3166 MDMin: 11 12:25:24 -2987.050512 0.3742 MDMin: 12 12:25:25 -2987.051738 0.4005 MDMin: 13 12:25:26 -2987.052497 0.4337 MDMin: 14 12:25:27 -2987.053157 0.5033 MDMin: 15 12:25:28 -2987.053707 0.7590 MDMin: 16 12:25:30 -2987.054163 0.8800 MDMin: 17 12:25:31 -2987.054531 0.7579 MDMin: 18 12:25:32 -2987.054822 0.5275 MDMin: 19 12:25:34 -2987.055053 0.4165 MDMin: 20 12:25:35 -2987.055265 0.3815 MDMin: 21 12:25:36 -2987.055476 0.3390 MDMin: 22 12:25:37 -2987.055661 0.2971 MDMin: 23 12:25:38 -2987.055814 0.2607 MDMin: 24 12:25:39 -2987.055962 0.2245 MDMin: 25 12:25:40 -2987.056113 0.1879 MDMin: 26 12:25:41 -2987.056247 0.1744 MDMin: 27 12:25:41 -2987.056357 0.1987 MDMin: 28 12:25:41 -2987.056465 0.2273 MDMin: 29 12:25:42 -2987.056576 0.2611 MDMin: 30 12:25:43 -2987.056680 0.2938 MDMin: 31 12:25:44 -2987.056767 0.3165 MDMin: 32 12:25:44 -2987.056847 0.3273 MDMin: 33 12:25:45 -2987.056930 0.3202 MDMin: 34 12:25:46 -2987.057010 0.2879 MDMin: 35 12:25:47 -2987.057077 0.2443 MDMin: 36 12:25:48 -2987.057136 0.1962 MDMin: 37 12:25:49 -2987.057200 0.1445 MDMin: 38 12:25:50 -2987.057264 0.0947 MDMin: 39 12:25:51 -2987.057317 0.0810 MDMin: 40 12:25:52 -2987.057366 0.0862 MDMin: 41 12:25:52 -2987.057421 0.0932 MDMin: 42 12:25:54 -2987.057478 0.1023 MDMin: 43 12:25:55 -2987.057527 0.1118 MDMin: 44 12:25:57 -2987.057570 0.1219 MDMin: 45 12:25:58 -2987.057616 0.1350 MDMin: 46 12:25:59 -2987.057666 0.1524 MDMin: 47 12:26:01 -2987.057712 0.1722 MDMin: 48 12:26:03 -2987.057752 0.1926 MDMin: 49 12:26:03 -2987.057791 0.2160 MDMin: 50 12:26:05 -2987.057833 0.2449 MDMin: 51 12:26:05 -2987.057876 0.2774 MDMin: 52 12:26:06 -2987.057914 0.3086 MDMin: 53 12:26:07 -2987.057949 0.3366 MDMin: 54 12:26:08 -2987.057985 0.3618 MDMin: 55 12:26:09 -2987.058022 0.3807 MDMin: 56 12:26:10 -2987.058058 0.3890 MDMin: 57 12:26:11 -2987.058090 0.3868 MDMin: 58 12:26:12 -2987.058121 0.3757 MDMin: 59 12:26:13 -2987.058154 0.3561 MDMin: 60 12:26:14 -2987.058186 0.3313 MDMin: 61 12:26:15 -2987.058215 0.3063 MDMin: 62 12:26:15 -2987.058244 0.2811 MDMin: 63 12:26:16 -2987.058275 0.2544 MDMin: 64 12:26:18 -2987.058305 0.2292 MDMin: 65 12:26:18 -2987.058333 0.2084 MDMin: 66 12:26:19 -2987.058360 0.1901 MDMin: 67 12:26:20 -2987.058389 0.1719 MDMin: 68 12:26:21 -2987.058419 0.1553 MDMin: 69 12:26:22 -2987.058445 0.1424 MDMin: 70 12:26:23 -2987.058471 0.1315 MDMin: 71 12:26:24 -2987.058499 0.1206 MDMin: 72 12:26:25 -2987.058528 0.1105 MDMin: 73 12:26:25 -2987.058554 0.1026 MDMin: 74 12:26:26 -2987.058578 0.0961 MDMin: 75 12:26:28 -2987.058604 0.0896 MDMin: 76 12:26:29 -2987.058633 0.0832 MDMin: 77 12:26:29 -2987.058659 0.0780 MDMin: 78 12:26:31 -2987.058682 0.0739 MDMin: 79 12:26:32 -2987.058707 0.0697 MDMin: 80 12:26:32 -2987.058171 0.4359 MDMin: 81 12:26:33 -2987.057608 0.4393 MDMin: 82 12:26:33 -2987.056535 0.4520 MDMin: 83 12:26:34 -2987.055190 0.4780 MDMin: 84 12:26:35 -2987.053980 0.4732 MDMin: 85 12:26:35 -2987.053305 0.4690 MDMin: 86 12:26:36 -2987.053075 0.6071 MDMin: 87 12:26:37 -2987.052843 0.7586 MDMin: 88 12:26:38 -2987.052601 0.6828 MDMin: 89 12:26:38 -2987.052398 0.2559 MDMin: 90 12:26:39 -2987.052377 0.1776 MDMin: 91 12:26:40 -2987.052335 0.2114 MDMin: 92 12:26:41 -2987.052334 0.2404 MDMin: 93 12:26:41 -2987.052375 0.2824 MDMin: 94 12:26:41 -2987.052473 0.3394 MDMin: 95 12:26:42 -2987.052616 0.4072 MDMin: 96 12:26:44 -2987.052774 0.4757 MDMin: 97 12:26:44 -2987.052952 0.5469 MDMin: 98 12:26:45 -2987.053176 0.6213 MDMin: 99 12:26:46 -2987.053446 0.6823 MDMin: 100 12:26:47 -2987.053730 0.7043 MDMin: 101 12:26:48 -2987.053999 0.6851 MDMin: 102 12:26:50 -2987.054274 0.6340 MDMin: 103 12:26:51 -2987.054589 0.5548 MDMin: 104 12:26:52 -2987.054927 0.4643 MDMin: 105 12:26:53 -2987.055248 0.3866 MDMin: 106 12:26:54 -2987.055578 0.3185 MDMin: 107 12:26:55 -2987.055978 0.2891 MDMin: 108 12:26:55 -2987.056444 0.2871 MDMin: 109 12:26:56 -2987.056935 0.2795 MDMin: 110 12:26:57 -2987.057423 0.2685 MDMin: 111 12:26:58 -2987.057959 0.2459 MDMin: 112 12:26:59 -2987.058608 0.2098 MDMin: 113 12:27:00 -2987.059328 0.1688 MDMin: 114 12:27:00 -2987.060023 0.1327 MDMin: 115 12:27:00 -2987.060787 0.1000 MDMin: 116 12:27:00 -2987.060488 0.3351 MDMin: 117 12:27:01 -2987.059856 0.1623 MDMin: 118 12:27:01 -2987.058612 0.1705 MDMin: 119 12:27:02 -2987.057259 0.2135 MDMin: 120 12:27:03 -2987.056074 0.2967 MDMin: 121 12:27:04 -2987.055425 0.4052 MDMin: 122 12:27:05 -2987.055109 0.4983 MDMin: 123 12:27:06 -2987.054830 0.6140 MDMin: 124 12:27:06 -2987.054575 0.7534 MDMin: 125 12:27:07 -2987.054415 0.8401 MDMin: 126 12:27:08 -2987.054376 0.7922 MDMin: 127 12:27:09 -2987.054440 0.6670 MDMin: 128 12:27:09 -2987.054554 0.5324 MDMin: 129 12:27:10 -2987.054727 0.3853 MDMin: 130 12:27:11 -2987.054981 0.2638 MDMin: 131 12:27:12 -2987.055249 0.2490 MDMin: 132 12:27:12 -2987.055526 0.2218 MDMin: 133 12:27:13 -2987.055897 0.2516 MDMin: 134 12:27:13 -2987.056373 0.2946 MDMin: 135 12:27:14 -2987.056846 0.2949 MDMin: 136 12:27:15 -2987.057250 0.2613 MDMin: 137 12:27:16 -2987.057709 0.2039 MDMin: 138 12:27:16 -2987.058279 0.1330 MDMin: 139 12:27:16 -2987.058845 0.1132 MDMin: 140 12:27:17 -2987.059303 0.1190 MDMin: 141 12:27:17 -2987.059826 0.1268 MDMin: 142 12:27:18 -2987.060482 0.1386 MDMin: 143 12:27:18 -2987.061146 0.1530 MDMin: 144 12:27:18 -2987.061675 0.1664 MDMin: 145 12:27:18 -2987.062202 0.1812 MDMin: 146 12:27:18 -2987.062855 0.2007 MDMin: 147 12:27:19 -2987.063584 0.2227 MDMin: 148 12:27:19 -2987.064238 0.2412 MDMin: 149 12:27:19 -2987.064829 0.2552 MDMin: 150 12:27:19 -2987.065523 0.2670 MDMin: 151 12:27:20 -2987.066367 0.2729 MDMin: 152 12:27:21 -2987.067275 0.2681 MDMin: 153 12:27:21 -2987.068148 0.2663 MDMin: 154 12:27:22 -2987.069026 0.2562 MDMin: 155 12:27:23 -2987.070049 0.2333 MDMin: 156 12:27:24 -2987.071225 0.1977 MDMin: 157 12:27:25 -2987.072401 0.1798 MDMin: 158 12:27:26 -2987.073508 0.1492 MDMin: 159 12:27:26 -2987.074700 0.1149 MDMin: 160 12:27:27 -2987.076003 0.0967 MDMin: 161 12:27:28 -2987.077162 0.0845 MDMin: 162 12:27:28 -2987.078117 0.0740 MDMin: 163 12:27:28 -2987.079135 0.0728 MDMin: 164 12:27:29 -2987.080244 0.0712 MDMin: 165 12:27:30 -2987.081244 0.0694 MDMin: 166 12:27:30 -2987.082154 0.0676 MDMin: 167 12:27:31 -2987.081281 0.3327 MDMin: 168 12:27:31 -2987.080256 0.3425 MDMin: 169 12:27:32 -2987.078374 0.3195 MDMin: 170 12:27:32 -2987.075892 0.3509 MDMin: 171 12:27:33 -2987.073100 0.4322 MDMin: 172 12:27:33 -2987.070383 0.5613 MDMin: 173 12:27:33 -2987.068726 0.6475 MDMin: 174 12:27:34 -2987.068150 0.6708 MDMin: 175 12:27:35 -2987.067151 0.6804 MDMin: 176 12:27:35 -2987.065695 0.6140 MDMin: 177 12:27:36 -2987.063907 0.4309 MDMin: 178 12:27:36 -2987.062894 0.3244 MDMin: 179 12:27:36 -2987.062661 0.3036 MDMin: 180 12:27:37 -2987.061833 0.2326 MDMin: 181 12:27:38 -2987.061190 0.1874 MDMin: 182 12:27:38 -2987.060354 0.1379 MDMin: 183 12:27:38 -2987.059276 0.0878 MDMin: 184 12:27:38 -2987.058294 0.0837 MDMin: 185 12:27:39 -2987.057662 0.0859 MDMin: 186 12:27:39 -2987.056884 0.0858 MDMin: 187 12:27:40 -2987.055841 0.0849 MDMin: 188 12:27:40 -2987.054751 0.1027 MDMin: 189 12:27:41 -2987.054005 0.1194 MDMin: 190 12:27:42 -2987.053429 0.1343 MDMin: 191 12:27:42 -2987.052680 0.1564 MDMin: 192 12:27:43 -2987.051791 0.1872 MDMin: 193 12:27:44 -2987.051008 0.2194 MDMin: 194 12:27:44 -2987.050517 0.2424 MDMin: 195 12:27:45 -2987.050115 0.2628 MDMin: 196 12:27:45 -2987.049658 0.2866 MDMin: 197 12:27:46 -2987.049217 0.3077 MDMin: 198 12:27:47 -2987.048924 0.3169 MDMin: 199 12:27:48 -2987.048786 0.3164 MDMin: 200 12:27:49 -2987.048711 0.3098 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2987.543274 Iterations: 15 Function evaluations: 30 Formation Energy: 2.993239999942489 Migration Energy: -0.28975436357723083 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -0.27746160486196914, 2.9932399999429435] [4, -0.29351068419555304, 2.993239999942716] [5, -0.28975436357723083, 2.993239999942489] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-0.27746160486196914, -0.29351068419555304] Fitting Results: (array([-0.30522217, 0.74953538]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-0.29351068419555304, -0.28975436357723083] Fitting Results: (array([-0.28581331, -0.49263221]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-0.27746160486196914, -0.29351068419555304, -0.28975436357723083] Fitting Results: (array([-0.29690121, 0.49416376]), array([3.02476784e-05]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.9932399999429435, 2.993239999942716] Fitting Results: (array([2.9932400e+00, 1.0617776e-11]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.993239999942716, 2.993239999942489] Fitting Results: (array([2.99324000e+00, 2.98162972e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.9932399999429435, 2.993239999942716, 2.993239999942489] Fitting Results: (array([2.9932400e+00, 1.4583319e-11]), array([7.21092188e-27]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.28581330587931886, 0.011087905201820847] Vacancy Formation Energy: [2.9932399999422485, 1.7497114868092467e-13] 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" -0.28581330587931886 "source-unit" "eV" "source-std-uncert-value" 0.011087905201820847 } "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" [ "diamond" ] } "host-a" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "host-b" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "host-c" { "source-value" 5.386678099632264 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.9932399999422485 "source-unit" "eV" "source-std-uncert-value" 1.7497114868092467e-13 } "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" [ "diamond" ] } "host-a" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "host-b" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "host-c" { "source-value" 5.386678099632264 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.94591999954313 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.386678099632264 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.386678099632264 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]