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: Ti MSMEAM_Gibson_Ti__MO_309653492217_000 hcp [2.9566147354799996, 4.680584311940001] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. Step Time Energy fmax MDMin: 0 02:33:40 -1205.140811 0.9995 MDMin: 1 02:33:55 -1205.210055 0.9124 MDMin: 2 02:34:10 -1205.348828 0.4786 MDMin: 3 02:34:25 -1205.449158 0.2733 MDMin: 4 02:34:40 -1205.494083 0.1951 MDMin: 5 02:34:55 -1205.513518 0.1621 MDMin: 6 02:35:10 -1205.528498 0.1593 MDMin: 7 02:35:25 -1205.537252 0.1309 MDMin: 8 02:35:40 -1205.542259 0.1372 MDMin: 9 02:35:55 -1205.547799 0.1856 MDMin: 10 02:36:10 -1205.552338 0.1800 MDMin: 11 02:36:25 -1205.556003 0.1540 MDMin: 12 02:36:40 -1205.559056 0.1367 MDMin: 13 02:36:55 -1205.561674 0.1143 MDMin: 14 02:37:10 -1205.564103 0.1044 MDMin: 15 02:37:25 -1205.566050 0.0970 MDMin: 16 02:37:40 -1205.567931 0.0878 MDMin: 17 02:37:55 -1205.569514 0.0857 MDMin: 18 02:38:10 -1205.570969 0.0708 MDMin: 19 02:38:25 -1205.572271 0.0678 MDMin: 20 02:38:40 -1205.573544 0.0622 MDMin: 21 02:38:55 -1205.574767 0.0597 MDMin: 22 02:39:10 -1205.575721 0.0662 MDMin: 23 02:39:25 -1205.576809 0.0773 MDMin: 24 02:39:40 -1205.577543 0.0692 MDMin: 25 02:39:55 -1205.578399 0.0630 MDMin: 26 02:40:10 -1205.579206 0.0637 MDMin: 27 02:40:25 -1205.579873 0.0577 MDMin: 28 02:40:40 -1205.580580 0.0508 MDMin: 29 02:40:56 -1205.581192 0.0527 MDMin: 30 02:41:11 -1205.581782 0.0590 MDMin: 31 02:41:26 -1205.582333 0.0566 MDMin: 32 02:41:41 -1205.582816 0.0515 MDMin: 33 02:41:56 -1205.583363 0.0523 MDMin: 34 02:42:11 -1205.583808 0.0589 MDMin: 35 02:42:26 -1205.584318 0.0580 MDMin: 36 02:42:41 -1205.584790 0.0494 MDMin: 37 02:42:56 -1205.585098 0.0476 MDMin: 38 02:43:11 -1205.585586 0.0491 MDMin: 39 02:43:26 -1205.585992 0.0514 MDMin: 40 02:43:41 -1205.586332 0.0468 MDMin: 41 02:43:56 -1205.586701 0.0596 MDMin: 42 02:44:11 -1205.587011 0.0568 MDMin: 43 02:44:26 -1205.587307 0.0513 MDMin: 44 02:44:41 -1205.587566 0.0534 MDMin: 45 02:44:56 -1205.587815 0.0495 MDMin: 46 02:45:11 -1205.588039 0.0551 MDMin: 47 02:45:26 -1205.588252 0.0557 MDMin: 48 02:45:41 -1205.588465 0.0521 MDMin: 49 02:45:56 -1205.588654 0.0576 MDMin: 50 02:46:11 -1205.588824 0.0640 MDMin: 51 02:46:26 -1205.589018 0.0675 MDMin: 52 02:46:41 -1205.589179 0.0694 MDMin: 53 02:46:56 -1205.589345 0.0686 MDMin: 54 02:47:11 -1205.589493 0.0749 MDMin: 55 02:47:26 -1205.589658 0.0755 MDMin: 56 02:47:41 -1205.589833 0.0810 MDMin: 57 02:47:56 -1205.589983 0.0695 MDMin: 58 02:48:11 -1205.590132 0.0737 MDMin: 59 02:48:26 -1205.590248 0.0840 MDMin: 60 02:48:41 -1205.590379 0.0717 MDMin: 61 02:48:56 -1205.590536 0.0801 MDMin: 62 02:49:11 -1205.590600 0.0691 MDMin: 63 02:49:26 -1205.590753 0.0765 MDMin: 64 02:49:41 -1205.590818 0.0834 MDMin: 65 02:49:56 -1205.591038 0.0725 MDMin: 66 02:50:12 -1205.591109 0.0814 MDMin: 67 02:50:27 -1205.591293 0.0686 MDMin: 68 02:50:42 -1205.591424 0.0599 MDMin: 69 02:50:57 -1205.591541 0.0680 MDMin: 70 02:51:12 -1205.591718 0.0798 MDMin: 71 02:51:27 -1205.591908 0.0711 MDMin: 72 02:51:42 -1205.592038 0.0698 MDMin: 73 02:51:57 -1205.592246 0.0646 MDMin: 74 02:52:12 -1205.592379 0.0624 MDMin: 75 02:52:27 -1205.592569 0.0690 MDMin: 76 02:52:42 -1205.592659 0.0624 MDMin: 77 02:52:57 -1205.592820 0.0724 MDMin: 78 02:53:12 -1205.592941 0.0756 MDMin: 79 02:53:27 -1205.593043 0.0719 MDMin: 80 02:53:42 -1205.593123 0.0632 MDMin: 81 02:53:57 -1205.593181 0.0686 MDMin: 82 02:54:12 -1205.593308 0.0782 MDMin: 83 02:54:27 -1205.593325 0.0730 MDMin: 84 02:54:42 -1205.593465 0.0789 MDMin: 85 02:54:57 -1205.593496 0.0718 MDMin: 86 02:55:12 -1205.593591 0.0827 MDMin: 87 02:55:27 -1205.593658 0.0771 MDMin: 88 02:55:42 -1205.593651 0.0751 MDMin: 89 02:55:57 -1205.593787 0.0651 MDMin: 90 02:56:12 -1205.593811 0.0635 MDMin: 91 02:56:27 -1205.593872 0.0550 MDMin: 92 02:56:42 -1205.593885 0.0639 MDMin: 93 02:56:57 -1205.593987 0.0699 MDMin: 94 02:57:12 -1205.594033 0.0741 MDMin: 95 02:57:27 -1205.594126 0.0827 MDMin: 96 02:57:42 -1205.594130 0.0824 MDMin: 97 02:57:57 -1205.594192 0.0709 MDMin: 98 02:58:12 -1205.594269 0.0600 MDMin: 99 02:58:27 -1205.594321 0.0652 MDMin: 100 02:58:43 -1205.594321 0.0633 MDMin: 101 02:58:58 -1205.594411 0.0772 MDMin: 102 02:59:13 -1205.594435 0.0777 MDMin: 103 02:59:28 -1205.594555 0.0708 MDMin: 104 02:59:43 -1205.594570 0.0733 MDMin: 105 02:59:58 -1205.594637 0.0833 MDMin: 106 03:00:13 -1205.594642 0.0747 MDMin: 107 03:00:28 -1205.594725 0.0643 MDMin: 108 03:00:43 -1205.594755 0.0527 MDMin: 109 03:00:58 -1205.594833 0.0441 MDMin: 110 03:01:13 -1205.594880 0.0371 MDMin: 111 03:01:28 -1205.594940 0.0459 MDMin: 112 03:01:43 -1205.594924 0.0448 MDMin: 113 03:01:58 -1205.594985 0.0427 MDMin: 114 03:02:13 -1205.595016 0.0401 MDMin: 115 03:02:28 -1205.595084 0.0386 MDMin: 116 03:02:43 -1205.595045 0.0450 MDMin: 117 03:02:58 -1205.595126 0.0517 MDMin: 118 03:03:13 -1205.595169 0.0570 MDMin: 119 03:03:28 -1205.595238 0.0538 MDMin: 120 03:03:43 -1205.595248 0.0573 MDMin: 121 03:03:58 -1205.595317 0.0520 MDMin: 122 03:04:13 -1205.595379 0.0454 MDMin: 123 03:04:28 -1205.595410 0.0462 MDMin: 124 03:04:43 -1205.595463 0.0537 MDMin: 125 03:04:58 -1205.595495 0.0473 MDMin: 126 03:05:13 -1205.595505 0.0451 MDMin: 127 03:05:28 -1205.595587 0.0422 MDMin: 128 03:05:43 -1205.595614 0.0385 MDMin: 129 03:05:58 -1205.595635 0.0362 MDMin: 130 03:06:13 -1205.595693 0.0498 MDMin: 131 03:06:29 -1205.595740 0.0579 MDMin: 132 03:06:44 -1205.595786 0.0569 MDMin: 133 03:06:59 -1205.595809 0.0531 MDMin: 134 03:07:14 -1205.595851 0.0484 MDMin: 135 03:07:29 -1205.595888 0.0433 MDMin: 136 03:07:44 -1205.595906 0.0424 MDMin: 137 03:07:59 -1205.595967 0.0473 MDMin: 138 03:08:14 -1205.595979 0.0446 MDMin: 139 03:08:29 -1205.595979 0.0404 MDMin: 140 03:08:44 -1205.596049 0.0373 MDMin: 141 03:08:59 -1205.596073 0.0338 MDMin: 142 03:09:14 -1205.596084 0.0401 MDMin: 143 03:09:29 -1205.596124 0.0338 MDMin: 144 03:09:44 -1205.596134 0.0414 MDMin: 145 03:09:59 -1205.596195 0.0491 MDMin: 146 03:10:14 -1205.596183 0.0457 MDMin: 147 03:10:29 -1205.596223 0.0515 MDMin: 148 03:10:44 -1205.596233 0.0471 MDMin: 149 03:10:59 -1205.596264 0.0424 MDMin: 150 03:11:14 -1205.596308 0.0380 MDMin: 151 03:11:29 -1205.596302 0.0357 MDMin: 152 03:11:44 -1205.596297 0.0387 MDMin: 153 03:11:59 -1205.596346 0.0442 MDMin: 154 03:12:14 -1205.596372 0.0431 MDMin: 155 03:12:29 -1205.596375 0.0491 MDMin: 156 03:12:44 -1205.596431 0.0470 MDMin: 157 03:12:59 -1205.596439 0.0531 MDMin: 158 03:13:14 -1205.596425 0.0493 MDMin: 159 03:13:29 -1205.596468 0.0462 MDMin: 160 03:13:44 -1205.596498 0.0422 MDMin: 161 03:13:59 -1205.596476 0.0489 MDMin: 162 03:14:14 -1205.596545 0.0474 MDMin: 163 03:14:29 -1205.596559 0.0432 MDMin: 164 03:14:44 -1205.596540 0.0362 MDMin: 165 03:14:59 -1205.596612 0.0333 MDMin: 166 03:15:14 -1205.596631 0.0315 MDMin: 167 03:15:29 -1205.596639 0.0294 MDMin: 168 03:15:44 -1205.596640 0.0330 MDMin: 169 03:16:00 -1205.596682 0.0326 MDMin: 170 03:16:15 -1205.596673 0.0353 MDMin: 171 03:16:30 -1205.596709 0.0333 MDMin: 172 03:16:45 -1205.596718 0.0414 MDMin: 173 03:17:00 -1205.596730 0.0393 MDMin: 174 03:17:15 -1205.596761 0.0454 MDMin: 175 03:17:30 -1205.596763 0.0440 MDMin: 176 03:17:45 -1205.596796 0.0416 MDMin: 177 03:18:00 -1205.596815 0.0396 MDMin: 178 03:18:15 -1205.596831 0.0369 MDMin: 179 03:18:30 -1205.596821 0.0426 MDMin: 180 03:18:45 -1205.596855 0.0428 MDMin: 181 03:19:00 -1205.596879 0.0400 MDMin: 182 03:19:15 -1205.596880 0.0526 MDMin: 183 03:19:30 -1205.596895 0.0608 MDMin: 184 03:19:45 -1205.596927 0.0586 MDMin: 185 03:20:00 -1205.596918 0.0565 MDMin: 186 03:20:15 -1205.596949 0.0602 MDMin: 187 03:20:30 -1205.596958 0.0619 MDMin: 188 03:20:45 -1205.596958 0.0567 MDMin: 189 03:21:00 -1205.596995 0.0490 MDMin: 190 03:21:15 -1205.596991 0.0468 MDMin: 191 03:21:30 -1205.597012 0.0695 MDMin: 192 03:21:45 -1205.597028 0.0764 MDMin: 193 03:22:00 -1205.597016 0.0727 MDMin: 194 03:22:15 -1205.597062 0.0762 MDMin: 195 03:22:30 -1205.597049 0.0758 MDMin: 196 03:22:45 -1205.597076 0.0634 MDMin: 197 03:23:00 -1205.597106 0.0550 MDMin: 198 03:23:15 -1205.597124 0.0515 MDMin: 199 03:23:30 -1205.597113 0.0760 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1205.592599 Iterations: 15 Function evaluations: 30 Formation Energy: 1.34785346923 Migration Energy: 0.921556925832 Calculating Size 6 ... [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. Step Time Energy fmax MDMin: 0 03:45:47 -2088.004222 1.1814 MDMin: 1 03:46:13 -2088.081859 0.9084 MDMin: 2 03:46:39 -2088.214701 0.4495 MDMin: 3 03:47:05 -2088.309834 0.2951 MDMin: 4 03:47:31 -2088.353501 0.1893 MDMin: 5 03:47:57 -2088.372143 0.1766 MDMin: 6 03:48:23 -2088.391896 0.1503 MDMin: 7 03:48:48 -2088.403259 0.1607 MDMin: 8 03:49:14 -2088.409583 0.1114 MDMin: 9 03:49:40 -2088.416154 0.1269 MDMin: 10 03:50:06 -2088.420869 0.1214 MDMin: 11 03:50:32 -2088.425479 0.1150 MDMin: 12 03:50:58 -2088.428921 0.1722 MDMin: 13 03:51:24 -2088.432840 0.1691 MDMin: 14 03:51:50 -2088.435828 0.1617 MDMin: 15 03:52:16 -2088.438158 0.1498 MDMin: 16 03:52:42 -2088.440845 0.1395 MDMin: 17 03:53:08 -2088.442865 0.1226 MDMin: 18 03:53:33 -2088.444634 0.1066 MDMin: 19 03:53:59 -2088.446400 0.1038 MDMin: 20 03:54:25 -2088.447733 0.0929 MDMin: 21 03:54:51 -2088.449214 0.0802 MDMin: 22 03:55:17 -2088.450156 0.0842 MDMin: 23 03:55:43 -2088.451338 0.0805 MDMin: 24 03:56:09 -2088.452233 0.0848 MDMin: 25 03:56:35 -2088.453170 0.0914 MDMin: 26 03:57:01 -2088.453929 0.0793 MDMin: 27 03:57:27 -2088.454807 0.0840 MDMin: 28 03:57:53 -2088.455452 0.0804 MDMin: 29 03:58:19 -2088.456216 0.0797 MDMin: 30 03:58:44 -2088.456778 0.0877 MDMin: 31 03:59:10 -2088.457490 0.0886 MDMin: 32 03:59:36 -2088.457998 0.0793 MDMin: 33 04:00:02 -2088.458545 0.0879 MDMin: 34 04:00:28 -2088.459107 0.0914 MDMin: 35 04:00:54 -2088.459587 0.0823 MDMin: 36 04:01:20 -2088.460194 0.0884 MDMin: 37 04:01:46 -2088.460674 0.0866 MDMin: 38 04:02:12 -2088.461209 0.0728 MDMin: 39 04:02:38 -2088.461563 0.0775 MDMin: 40 04:03:04 -2088.462146 0.0872 MDMin: 41 04:03:29 -2088.462521 0.0827 MDMin: 42 04:03:55 -2088.462950 0.0710 MDMin: 43 04:04:21 -2088.463336 0.0723 MDMin: 44 04:04:47 -2088.463747 0.0767 MDMin: 45 04:05:13 -2088.464124 0.0709 MDMin: 46 04:05:39 -2088.464500 0.0807 MDMin: 47 04:06:05 -2088.464856 0.0897 MDMin: 48 04:06:31 -2088.465189 0.0772 MDMin: 49 04:06:57 -2088.465571 0.0753 MDMin: 50 04:07:23 -2088.465838 0.0729 MDMin: 51 04:07:49 -2088.466201 0.0708 MDMin: 52 04:08:15 -2088.466404 0.0792 MDMin: 53 04:08:41 -2088.466738 0.0953 MDMin: 54 04:09:07 -2088.467002 0.0921 MDMin: 55 04:09:33 -2088.467222 0.0826 MDMin: 56 04:09:59 -2088.467405 0.0830 MDMin: 57 04:10:25 -2088.467611 0.0747 MDMin: 58 04:10:51 -2088.467789 0.0755 MDMin: 59 04:11:17 -2088.468041 0.0966 MDMin: 60 04:11:43 -2088.468247 0.0907 MDMin: 61 04:12:09 -2088.468379 0.0865 MDMin: 62 04:12:35 -2088.468633 0.0905 MDMin: 63 04:13:01 -2088.468800 0.0799 MDMin: 64 04:13:27 -2088.469055 0.0688 MDMin: 65 04:13:53 -2088.469219 0.0836 MDMin: 66 04:14:19 -2088.469507 0.0944 MDMin: 67 04:14:45 -2088.469633 0.0876 MDMin: 68 04:15:11 -2088.469780 0.0834 MDMin: 69 04:15:37 -2088.469930 0.0892 MDMin: 70 04:16:03 -2088.470179 0.0789 MDMin: 71 04:16:29 -2088.470297 0.0696 MDMin: 72 04:16:55 -2088.470473 0.0786 MDMin: 73 04:17:21 -2088.470609 0.0933 MDMin: 74 04:17:47 -2088.470813 0.0850 MDMin: 75 04:18:13 -2088.470934 0.0825 MDMin: 76 04:18:39 -2088.471095 0.0767 MDMin: 77 04:19:05 -2088.471169 0.0689 MDMin: 78 04:19:31 -2088.471388 0.0708 MDMin: 79 04:19:57 -2088.471499 0.0723 MDMin: 80 04:20:23 -2088.471700 0.0839 MDMin: 81 04:20:49 -2088.471839 0.0925 MDMin: 82 04:21:16 -2088.471997 0.0830 MDMin: 83 04:21:42 -2088.472115 0.0771 MDMin: 84 04:22:08 -2088.472284 0.0789 MDMin: 85 04:22:34 -2088.472355 0.0743 MDMin: 86 04:23:00 -2088.472459 0.0638 MDMin: 87 04:23:26 -2088.472519 0.0776 MDMin: 88 04:23:52 -2088.472690 0.0966 MDMin: 89 04:24:18 -2088.472708 0.0916 MDMin: 90 04:24:44 -2088.472837 0.0822 MDMin: 91 04:25:10 -2088.472875 0.0739 MDMin: 92 04:25:36 -2088.473041 0.0669 MDMin: 93 04:26:02 -2088.473074 0.0596 MDMin: 94 04:26:28 -2088.473165 0.0590 MDMin: 95 04:26:54 -2088.473254 0.0809 MDMin: 96 04:27:20 -2088.473372 0.0989 MDMin: 97 04:27:46 -2088.473368 0.0873 MDMin: 98 04:28:12 -2088.473522 0.0768 MDMin: 99 04:28:38 -2088.473523 0.0797 MDMin: 100 04:29:04 -2088.473633 0.0751 MDMin: 101 04:29:29 -2088.473731 0.0712 MDMin: 102 04:29:55 -2088.473803 0.0648 MDMin: 103 04:30:20 -2088.473786 0.0782 MDMin: 104 04:30:46 -2088.473880 0.0960 MDMin: 105 04:31:11 -2088.473927 0.0869 MDMin: 106 04:31:37 -2088.474056 0.0820 MDMin: 107 04:32:02 -2088.474104 0.0860 MDMin: 108 04:32:28 -2088.474155 0.0802 MDMin: 109 04:32:53 -2088.474199 0.0788 MDMin: 110 04:33:19 -2088.474301 0.0663 MDMin: 111 04:33:44 -2088.474384 0.0676 MDMin: 112 04:34:10 -2088.474442 0.0917 MDMin: 113 04:34:36 -2088.474482 0.0950 MDMin: 114 04:35:01 -2088.474567 0.0854 MDMin: 115 04:35:27 -2088.474555 0.0870 MDMin: 116 04:35:52 -2088.474601 0.0840 MDMin: 117 04:36:18 -2088.474641 0.0712 MDMin: 118 04:36:43 -2088.474722 0.0736 MDMin: 119 04:37:09 -2088.474761 0.0888 MDMin: 120 04:37:34 -2088.474910 0.1007 MDMin: 121 04:38:00 -2088.474858 0.0917 MDMin: 122 04:38:25 -2088.474966 0.0864 MDMin: 123 04:38:51 -2088.474992 0.0834 MDMin: 124 04:39:16 -2088.475051 0.0751 MDMin: 125 04:39:42 -2088.475102 0.0739 MDMin: 126 04:40:07 -2088.475241 0.0698 MDMin: 127 04:40:33 -2088.475274 0.0777 MDMin: 128 04:40:58 -2088.475374 0.0896 MDMin: 129 04:41:24 -2088.475429 0.0911 MDMin: 130 04:41:49 -2088.475525 0.0831 MDMin: 131 04:42:15 -2088.475615 0.0742 MDMin: 132 04:42:41 -2088.475679 0.0629 MDMin: 133 04:43:06 -2088.475784 0.0526 MDMin: 134 04:43:32 -2088.475874 0.0443 MDMin: 135 04:43:57 -2088.475943 0.0381 MDMin: 136 04:44:23 -2088.475983 0.0365 MDMin: 137 04:44:48 -2088.476031 0.0378 MDMin: 138 04:45:14 -2088.476074 0.0396 MDMin: 139 04:45:39 -2088.476139 0.0537 MDMin: 140 04:46:05 -2088.476145 0.0526 MDMin: 141 04:46:30 -2088.476210 0.0593 MDMin: 142 04:46:56 -2088.476284 0.0573 MDMin: 143 04:47:21 -2088.476271 0.0553 MDMin: 144 04:47:47 -2088.476388 0.0582 MDMin: 145 04:48:12 -2088.476398 0.0546 MDMin: 146 04:48:38 -2088.476471 0.0528 MDMin: 147 04:49:04 -2088.476472 0.0578 MDMin: 148 04:49:29 -2088.476495 0.0599 MDMin: 149 04:49:55 -2088.476487 0.0659 MDMin: 150 04:50:20 -2088.476591 0.0627 MDMin: 151 04:50:46 -2088.476645 0.0589 MDMin: 152 04:51:11 -2088.476640 0.0545 MDMin: 153 04:51:37 -2088.476723 0.0479 MDMin: 154 04:52:02 -2088.476782 0.0423 MDMin: 155 04:52:28 -2088.476808 0.0378 MDMin: 156 04:52:53 -2088.476848 0.0337 MDMin: 157 04:53:19 -2088.476860 0.0358 MDMin: 158 04:53:44 -2088.476876 0.0388 MDMin: 159 04:54:10 -2088.476941 0.0332 MDMin: 160 04:54:35 -2088.476961 0.0398 MDMin: 161 04:55:01 -2088.477011 0.0373 MDMin: 162 04:55:26 -2088.477037 0.0356 MDMin: 163 04:55:52 -2088.477050 0.0303 MDMin: 164 04:56:18 -2088.477148 0.0318 MDMin: 165 04:56:43 -2088.477143 0.0315 MDMin: 166 04:57:09 -2088.477158 0.0324 MDMin: 167 04:57:34 -2088.477180 0.0299 MDMin: 168 04:58:00 -2088.477201 0.0392 MDMin: 169 04:58:25 -2088.477231 0.0278 MDMin: 170 04:58:51 -2088.477242 0.0333 MDMin: 171 04:59:16 -2088.477303 0.0344 MDMin: 172 04:59:42 -2088.477326 0.0492 MDMin: 173 05:00:07 -2088.477366 0.0494 MDMin: 174 05:00:33 -2088.477325 0.0475 MDMin: 175 05:00:58 -2088.477408 0.0453 MDMin: 176 05:01:24 -2088.477397 0.0421 MDMin: 177 05:01:49 -2088.477453 0.0388 MDMin: 178 05:02:15 -2088.477462 0.0349 MDMin: 179 05:02:40 -2088.477477 0.0367 MDMin: 180 05:03:06 -2088.477536 0.0445 MDMin: 181 05:03:31 -2088.477547 0.0466 MDMin: 182 05:03:57 -2088.477593 0.0438 MDMin: 183 05:04:22 -2088.477572 0.0506 MDMin: 184 05:04:48 -2088.477625 0.0562 MDMin: 185 05:05:14 -2088.477635 0.0618 MDMin: 186 05:05:39 -2088.477677 0.0657 MDMin: 187 05:06:05 -2088.477712 0.0600 MDMin: 188 05:06:30 -2088.477732 0.0538 MDMin: 189 05:06:56 -2088.477721 0.0583 MDMin: 190 05:07:21 -2088.477749 0.0585 MDMin: 191 05:07:47 -2088.477790 0.0654 MDMin: 192 05:08:12 -2088.477782 0.0703 MDMin: 193 05:08:38 -2088.477819 0.0740 MDMin: 194 05:09:03 -2088.477805 0.0749 MDMin: 195 05:09:29 -2088.477866 0.0661 MDMin: 196 05:09:54 -2088.477851 0.0567 MDMin: 197 05:10:20 -2088.477892 0.0653 MDMin: 198 05:10:45 -2088.477887 0.0642 MDMin: 199 05:11:11 -2088.477909 0.0698 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2088.472904 Iterations: 15 Function evaluations: 30 Formation Energy: 1.32313678944 Migration Energy: 0.920931580324 Calculating Size 7 ... [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. Step Time Energy fmax MDMin: 0 05:45:56 -3320.142602 1.3083 MDMin: 1 05:46:36 -3320.226084 0.7975 MDMin: 2 05:47:16 -3320.350425 0.4590 MDMin: 3 05:47:57 -3320.444270 0.2810 MDMin: 4 05:48:37 -3320.491404 0.2030 MDMin: 5 05:49:18 -3320.512602 0.1789 MDMin: 6 05:49:58 -3320.530799 0.1818 MDMin: 7 05:50:38 -3320.544412 0.1503 MDMin: 8 05:51:19 -3320.552294 0.1307 MDMin: 9 05:51:59 -3320.559695 0.1274 MDMin: 10 05:52:40 -3320.565781 0.1297 MDMin: 11 05:53:20 -3320.570110 0.1293 MDMin: 12 05:54:00 -3320.574492 0.1350 MDMin: 13 05:54:41 -3320.578260 0.1346 MDMin: 14 05:55:21 -3320.581800 0.1315 MDMin: 15 05:56:02 -3320.584576 0.1729 MDMin: 16 05:56:42 -3320.587207 0.1698 MDMin: 17 05:57:23 -3320.589655 0.1620 MDMin: 18 05:58:03 -3320.591492 0.1539 MDMin: 19 05:58:44 -3320.593358 0.1443 MDMin: 20 05:59:24 -3320.595033 0.1280 MDMin: 21 06:00:05 -3320.596391 0.1177 MDMin: 22 06:00:45 -3320.597812 0.1101 MDMin: 23 06:01:25 -3320.599065 0.1042 MDMin: 24 06:02:06 -3320.600190 0.0945 MDMin: 25 06:02:46 -3320.601302 0.0874 MDMin: 26 06:03:27 -3320.602239 0.0831 MDMin: 27 06:04:07 -3320.603186 0.0831 MDMin: 28 06:04:47 -3320.603974 0.0803 MDMin: 29 06:05:28 -3320.604836 0.0806 MDMin: 30 06:06:08 -3320.605539 0.0795 MDMin: 31 06:06:49 -3320.606300 0.0813 MDMin: 32 06:07:29 -3320.607018 0.0882 MDMin: 33 06:08:10 -3320.607637 0.0932 MDMin: 34 06:08:50 -3320.608319 0.0826 MDMin: 35 06:09:30 -3320.608864 0.0802 MDMin: 36 06:10:11 -3320.609435 0.0820 MDMin: 37 06:10:51 -3320.609859 0.0781 MDMin: 38 06:11:32 -3320.610398 0.0691 MDMin: 39 06:12:12 -3320.610809 0.0816 MDMin: 40 06:12:53 -3320.611305 0.0788 MDMin: 41 06:13:33 -3320.611669 0.0720 MDMin: 42 06:14:13 -3320.612122 0.0730 MDMin: 43 06:14:54 -3320.612497 0.0761 MDMin: 44 06:15:34 -3320.612747 0.0719 MDMin: 45 06:16:15 -3320.613160 0.0668 MDMin: 46 06:16:55 -3320.613387 0.0774 MDMin: 47 06:17:36 -3320.613805 0.0779 MDMin: 48 06:18:16 -3320.614103 0.0806 MDMin: 49 06:18:57 -3320.614381 0.0806 MDMin: 50 06:19:37 -3320.614661 0.0854 MDMin: 51 06:20:18 -3320.614958 0.0763 MDMin: 52 06:20:58 -3320.615206 0.0738 MDMin: 53 06:21:38 -3320.615546 0.0837 MDMin: 54 06:22:19 -3320.615787 0.0733 MDMin: 55 06:22:59 -3320.616034 0.0779 MDMin: 56 06:23:40 -3320.616213 0.0826 MDMin: 57 06:24:20 -3320.616378 0.0832 MDMin: 58 06:25:01 -3320.616631 0.0798 MDMin: 59 06:25:41 -3320.616842 0.0845 MDMin: 60 06:26:22 -3320.617070 0.0830 MDMin: 61 06:27:02 -3320.617287 0.0774 MDMin: 62 06:27:43 -3320.617528 0.0825 MDMin: 63 06:28:23 -3320.617698 0.0860 MDMin: 64 06:29:04 -3320.617882 0.0825 MDMin: 65 06:29:44 -3320.618115 0.0817 MDMin: 66 06:30:25 -3320.618306 0.0859 MDMin: 67 06:31:05 -3320.618491 0.0840 MDMin: 68 06:31:46 -3320.618626 0.0931 MDMin: 69 06:32:26 -3320.618889 0.0846 MDMin: 70 06:33:06 -3320.619030 0.0850 MDMin: 71 06:33:47 -3320.619292 0.0845 MDMin: 72 06:34:27 -3320.619451 0.0841 MDMin: 73 06:35:08 -3320.619616 0.0843 MDMin: 74 06:35:48 -3320.619837 0.0845 MDMin: 75 06:36:29 -3320.619969 0.0913 MDMin: 76 06:37:09 -3320.620128 0.0838 MDMin: 77 06:37:49 -3320.620321 0.0843 MDMin: 78 06:38:30 -3320.620515 0.0855 MDMin: 79 06:39:10 -3320.620691 0.0829 MDMin: 80 06:39:51 -3320.620824 0.0862 MDMin: 81 06:40:31 -3320.620991 0.0870 MDMin: 82 06:41:12 -3320.621187 0.0875 MDMin: 83 06:41:52 -3320.621372 0.0879 MDMin: 84 06:42:33 -3320.621511 0.0863 MDMin: 85 06:43:13 -3320.621731 0.0751 MDMin: 86 06:43:54 -3320.621851 0.0785 MDMin: 87 06:44:34 -3320.622013 0.0780 MDMin: 88 06:45:15 -3320.622164 0.0790 MDMin: 89 06:45:55 -3320.622301 0.0844 MDMin: 90 06:46:36 -3320.622399 0.0780 MDMin: 91 06:47:16 -3320.622549 0.0785 MDMin: 92 06:47:56 -3320.622630 0.0798 MDMin: 93 06:48:37 -3320.622778 0.0810 MDMin: 94 06:49:17 -3320.622851 0.0720 MDMin: 95 06:49:58 -3320.623015 0.0753 MDMin: 96 06:50:38 -3320.623100 0.0674 MDMin: 97 06:51:19 -3320.623301 0.0582 MDMin: 98 06:51:59 -3320.623396 0.0648 MDMin: 99 06:52:40 -3320.623601 0.0690 MDMin: 100 06:53:20 -3320.623743 0.0718 MDMin: 101 06:54:00 -3320.623906 0.0612 MDMin: 102 06:54:41 -3320.624035 0.0567 MDMin: 103 06:55:21 -3320.624240 0.0581 MDMin: 104 06:56:02 -3320.624359 0.0575 MDMin: 105 06:56:42 -3320.624577 0.0601 MDMin: 106 06:57:23 -3320.624693 0.0568 MDMin: 107 06:58:03 -3320.624869 0.0610 MDMin: 108 06:58:44 -3320.624960 0.0584 MDMin: 109 06:59:24 -3320.625137 0.0546 MDMin: 110 07:00:05 -3320.625207 0.0592 MDMin: 111 07:00:45 -3320.625328 0.0599 MDMin: 112 07:01:25 -3320.625447 0.0581 MDMin: 113 07:02:06 -3320.625569 0.0573 MDMin: 114 07:02:46 -3320.625650 0.0548 MDMin: 115 07:03:27 -3320.625771 0.0515 MDMin: 116 07:04:07 -3320.625821 0.0573 MDMin: 117 07:04:48 -3320.625965 0.0560 MDMin: 118 07:05:28 -3320.626017 0.0563 MDMin: 119 07:06:09 -3320.626170 0.0563 MDMin: 120 07:06:49 -3320.626286 0.0550 MDMin: 121 07:07:30 -3320.626392 0.0621 MDMin: 122 07:08:10 -3320.626500 0.0592 MDMin: 123 07:08:50 -3320.626620 0.0588 MDMin: 124 07:09:31 -3320.626644 0.0660 MDMin: 125 07:10:12 -3320.626780 0.0671 MDMin: 126 07:10:52 -3320.626826 0.0632 MDMin: 127 07:11:32 -3320.626910 0.0567 MDMin: 128 07:12:13 -3320.626998 0.0532 MDMin: 129 07:12:53 -3320.627065 0.0619 MDMin: 130 07:13:34 -3320.627099 0.0656 MDMin: 131 07:14:14 -3320.627138 0.0678 MDMin: 132 07:14:55 -3320.627219 0.0692 MDMin: 133 07:15:35 -3320.627302 0.0736 MDMin: 134 07:16:16 -3320.627327 0.0670 MDMin: 135 07:16:56 -3320.627443 0.0594 MDMin: 136 07:17:36 -3320.627461 0.0513 MDMin: 137 07:18:17 -3320.627541 0.0553 MDMin: 138 07:18:57 -3320.627588 0.0591 MDMin: 139 07:19:38 -3320.627671 0.0695 MDMin: 140 07:20:18 -3320.627735 0.0829 MDMin: 141 07:20:59 -3320.627826 0.0898 MDMin: 142 07:21:39 -3320.627903 0.0818 MDMin: 143 07:22:20 -3320.627947 0.0709 MDMin: 144 07:23:00 -3320.628096 0.0606 MDMin: 145 07:23:41 -3320.628200 0.0608 MDMin: 146 07:24:21 -3320.628296 0.0601 MDMin: 147 07:25:02 -3320.628373 0.0631 MDMin: 148 07:25:42 -3320.628475 0.0828 MDMin: 149 07:26:22 -3320.628616 0.0851 MDMin: 150 07:27:03 -3320.628698 0.0873 MDMin: 151 07:27:43 -3320.628807 0.0785 MDMin: 152 07:28:24 -3320.628919 0.0661 MDMin: 153 07:29:04 -3320.629047 0.0679 MDMin: 154 07:29:45 -3320.629099 0.0739 MDMin: 155 07:30:25 -3320.629204 0.0703 MDMin: 156 07:31:06 -3320.629288 0.0805 MDMin: 157 07:31:46 -3320.629349 0.0716 MDMin: 158 07:32:27 -3320.629433 0.0706 MDMin: 159 07:33:07 -3320.629504 0.0706 MDMin: 160 07:33:47 -3320.629547 0.0761 MDMin: 161 07:34:28 -3320.629623 0.0793 MDMin: 162 07:35:08 -3320.629711 0.0738 MDMin: 163 07:35:49 -3320.629768 0.0768 MDMin: 164 07:36:29 -3320.629858 0.0793 MDMin: 165 07:37:10 -3320.629920 0.0790 MDMin: 166 07:37:50 -3320.629992 0.0685 MDMin: 167 07:38:31 -3320.630062 0.0617 MDMin: 168 07:39:11 -3320.630163 0.0736 MDMin: 169 07:39:52 -3320.630236 0.0674 MDMin: 170 07:40:32 -3320.630313 0.0605 MDMin: 171 07:41:12 -3320.630346 0.0529 MDMin: 172 07:41:53 -3320.630434 0.0561 MDMin: 173 07:42:34 -3320.630506 0.0595 MDMin: 174 07:43:14 -3320.630580 0.0654 MDMin: 175 07:43:55 -3320.630617 0.0622 MDMin: 176 07:44:35 -3320.630724 0.0660 MDMin: 177 07:45:16 -3320.630773 0.0687 MDMin: 178 07:45:56 -3320.630844 0.0635 MDMin: 179 07:46:36 -3320.630914 0.0606 MDMin: 180 07:47:17 -3320.630978 0.0560 MDMin: 181 07:47:57 -3320.630983 0.0514 MDMin: 182 07:48:38 -3320.631025 0.0531 MDMin: 183 07:49:18 -3320.631106 0.0611 MDMin: 184 07:49:59 -3320.631149 0.0678 MDMin: 185 07:50:39 -3320.631198 0.0697 MDMin: 186 07:51:20 -3320.631223 0.0667 MDMin: 187 07:52:00 -3320.631253 0.0691 MDMin: 188 07:52:41 -3320.631274 0.0713 MDMin: 189 07:53:21 -3320.631321 0.0631 MDMin: 190 07:54:02 -3320.631336 0.0536 MDMin: 191 07:54:42 -3320.631416 0.0678 MDMin: 192 07:55:23 -3320.631479 0.0650 MDMin: 193 07:56:03 -3320.631488 0.0610 MDMin: 194 07:56:43 -3320.631532 0.0610 MDMin: 195 07:57:24 -3320.631544 0.0738 MDMin: 196 07:58:04 -3320.631591 0.0685 MDMin: 197 07:58:45 -3320.631632 0.0700 MDMin: 198 07:59:25 -3320.631692 0.0709 MDMin: 199 08:00:06 -3320.631706 0.0618 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3320.625861 Iterations: 15 Function evaluations: 30 Formation Energy: 1.28883829217 Migration Energy: 0.918539468875 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9215569258324194, 1.3478534692321773] [6, 0.9209315803236677, 1.3231367894404684] [7, 0.9185394688747692, 1.288838292170567] [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: [0.9215569258324194, 0.9209315803236677] Fitting Results: (array([0.92007259, 0.18554207]), 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: [0.9209315803236677, 0.9185394688747692] Fitting Results: (array([0.914471 , 1.39548624]), 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: [0.9215569258324194, 0.9209315803236677, 0.9185394688747692] Fitting Results: (array([0.91756141, 0.5367453 ]), array([1.21704715e-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: [1.3478534692321773, 1.3231367894404684] Fitting Results: (array([1.28918531, 7.33352038]), 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: [1.3231367894404684, 1.288838292170567] Fitting Results: (array([ 1.23050384, 20.00871705]), 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: [1.3478534692321773, 1.3231367894404684, 1.288838292170567] Fitting Results: (array([ 1.26287855, 11.01267357]), array([0.00013356]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9144709958593198, 0.003090418282185323] Vacancy Formation Energy: [1.2305038401209716, 0.03237470760007833] FIRE Uncertainty: 4.16521334046e-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" 0.9144709958593198 "source-unit" "eV" "source-std-uncert-value" 0.003090418282185323 } "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" [ "hcp" ] } "host-a" { "source-value" 2.9566147354799996 "source-unit" "angstrom" } "host-b" { "source-value" 2.9566147354799996 "source-unit" "angstrom" } "host-c" { "source-value" 4.680584311940001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.2305038401209716 "source-unit" "eV" "source-std-uncert-value" 0.03237470760007833 } "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" [ "hcp" ] } "host-a" { "source-value" 2.9566147354799996 "source-unit" "angstrom" } "host-b" { "source-value" 2.9566147354799996 "source-unit" "angstrom" } "host-c" { "source-value" 4.680584311940001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.701702887148087 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.9566147354799996 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9566147354799996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.680584311940001 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]