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: Cu Sim_LAMMPS_MEAM_Wagner_2007_Cu__SM_521856783904_000 fcc [3.619999974966049] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:58:05 -899.386583 3.0175 MDMin: 1 11:58:06 -899.570507 1.6723 MDMin: 2 11:58:06 -899.805534 1.2503 MDMin: 3 11:58:08 -899.836680 1.1718 MDMin: 4 11:58:09 -899.843803 0.6080 MDMin: 5 11:58:10 -899.859544 0.2345 MDMin: 6 11:58:10 -899.869156 0.5001 MDMin: 7 11:58:11 -899.872404 0.1844 MDMin: 8 11:58:11 -899.877756 0.1533 MDMin: 9 11:58:11 -899.882686 0.4750 MDMin: 10 11:58:12 -899.884027 0.1911 MDMin: 11 11:58:12 -899.885025 0.1271 MDMin: 12 11:58:13 -899.887492 0.2062 MDMin: 13 11:58:14 -899.891378 0.4094 MDMin: 14 11:58:14 -899.896472 0.3136 MDMin: 15 11:58:15 -899.897483 0.4254 MDMin: 16 11:58:16 -899.897728 0.2234 MDMin: 17 11:58:17 -899.898261 0.1899 MDMin: 18 11:58:18 -899.898903 0.2015 MDMin: 19 11:58:18 -899.899182 0.2330 MDMin: 20 11:58:19 -899.899279 0.2448 MDMin: 21 11:58:20 -899.899449 0.6755 MDMin: 22 11:58:21 -899.899562 1.1066 MDMin: 23 11:58:23 -899.899644 1.1084 MDMin: 24 11:58:24 -899.899711 0.8110 MDMin: 25 11:58:24 -899.899775 0.6168 MDMin: 26 11:58:25 -899.899837 0.4790 MDMin: 27 11:58:26 -899.899906 0.5173 MDMin: 28 11:58:27 -899.899979 0.6857 MDMin: 29 11:58:29 -899.900046 0.8170 MDMin: 30 11:58:30 -899.900102 0.7776 MDMin: 31 11:58:31 -899.900151 0.5937 MDMin: 32 11:58:32 -899.900197 0.4608 MDMin: 33 11:58:33 -899.900246 0.4248 MDMin: 34 11:58:34 -899.900298 0.4997 MDMin: 35 11:58:34 -899.900348 0.5994 MDMin: 36 11:58:35 -899.900393 0.6224 MDMin: 37 11:58:36 -899.900432 0.5334 MDMin: 38 11:58:37 -899.900467 0.4144 MDMin: 39 11:58:38 -899.900501 0.3280 MDMin: 40 11:58:39 -899.900538 0.3392 MDMin: 41 11:58:40 -899.900577 0.4213 MDMin: 42 11:58:41 -899.900613 0.4918 MDMin: 43 11:58:42 -899.900645 0.4827 MDMin: 44 11:58:43 -899.900672 0.3896 MDMin: 45 11:58:44 -899.900698 0.3034 MDMin: 46 11:58:45 -899.900724 0.2614 MDMin: 47 11:58:46 -899.900752 0.2913 MDMin: 48 11:58:48 -899.900780 0.3565 MDMin: 49 11:58:49 -899.900805 0.3950 MDMin: 50 11:58:50 -899.900827 0.3687 MDMin: 51 11:58:51 -899.900847 0.2899 MDMin: 52 11:58:51 -899.900865 0.2244 MDMin: 53 11:58:52 -899.900885 0.2170 MDMin: 54 11:58:53 -899.900906 0.2661 MDMin: 55 11:58:55 -899.900926 0.3225 MDMin: 56 11:58:56 -899.900943 0.3342 MDMin: 57 11:58:57 -899.900958 0.2858 MDMin: 58 11:58:57 -899.900971 0.2184 MDMin: 59 11:58:58 -899.900985 0.1785 MDMin: 60 11:58:59 -899.900999 0.1984 MDMin: 61 11:59:00 -899.901015 0.2532 MDMin: 62 11:59:01 -899.901028 0.2905 MDMin: 63 11:59:02 -899.901039 0.2743 MDMin: 64 11:59:03 -899.901049 0.2128 MDMin: 65 11:59:05 -899.901058 0.1598 MDMin: 66 11:59:06 -899.901068 0.1589 MDMin: 67 11:59:08 -899.901079 0.2051 MDMin: 68 11:59:09 -899.901089 0.2528 MDMin: 69 11:59:11 -899.901097 0.2590 MDMin: 70 11:59:12 -899.901104 0.2210 MDMin: 71 11:59:13 -899.901111 0.1865 MDMin: 72 11:59:14 -899.901119 0.2223 MDMin: 73 11:59:14 -899.901127 0.3591 MDMin: 74 11:59:16 -899.901135 0.6135 MDMin: 75 11:59:18 -899.901142 0.9952 MDMin: 76 11:59:19 -899.901148 1.4418 MDMin: 77 11:59:19 -899.901153 1.6456 MDMin: 78 11:59:20 -899.901157 1.0437 MDMin: 79 11:59:21 -899.901160 0.6669 MDMin: 80 11:59:22 -899.901163 0.6258 MDMin: 81 11:59:24 -899.901166 0.8115 MDMin: 82 11:59:25 -899.901168 0.8937 MDMin: 83 11:59:27 -899.901170 0.7064 MDMin: 84 11:59:28 -899.901171 0.5090 MDMin: 85 11:59:29 -899.901171 0.3752 MDMin: 86 11:59:30 -899.901172 0.3557 MDMin: 87 11:59:32 -899.901172 0.4228 MDMin: 88 11:59:33 -899.901171 0.4720 MDMin: 89 11:59:34 -899.901171 0.4269 MDMin: 90 11:59:36 -899.901170 0.3155 MDMin: 91 11:59:37 -899.901168 0.2344 MDMin: 92 11:59:38 -899.901167 0.2135 MDMin: 93 11:59:39 -899.901165 0.2523 MDMin: 94 11:59:40 -899.901162 0.2956 MDMin: 95 11:59:42 -899.901160 0.2895 MDMin: 96 11:59:43 -899.901157 0.2264 MDMin: 97 11:59:45 -899.901155 0.1663 MDMin: 98 11:59:46 -899.901152 0.1475 MDMin: 99 11:59:47 -899.901148 0.1788 MDMin: 100 11:59:48 -899.901144 0.2206 MDMin: 101 11:59:50 -899.901140 0.2265 MDMin: 102 11:59:51 -899.901137 0.1844 MDMin: 103 11:59:52 -899.901133 0.1326 MDMin: 104 11:59:53 -899.901129 0.1161 MDMin: 105 11:59:54 -899.901124 0.1460 MDMin: 106 11:59:56 -899.901119 0.1869 MDMin: 107 11:59:57 -899.901114 0.1945 MDMin: 108 11:59:59 -899.901110 0.1570 MDMin: 109 12:00:00 -899.901105 0.1100 MDMin: 110 12:00:00 -899.901101 0.1007 MDMin: 111 12:00:02 -899.901094 0.1338 MDMin: 112 12:00:03 -899.901088 0.1714 MDMin: 113 12:00:04 -899.901083 0.1714 MDMin: 114 12:00:05 -899.901078 0.1299 MDMin: 115 12:00:06 -899.901073 0.0889 MDMin: 116 12:00:07 -899.901067 0.0950 MDMin: 117 12:00:08 -899.901060 0.1355 MDMin: 118 12:00:08 -899.901054 0.1638 MDMin: 119 12:00:09 -899.901048 0.1458 MDMin: 120 12:00:10 -899.901043 0.0975 MDMin: 121 12:00:10 -899.901037 0.0758 MDMin: 122 12:00:11 -899.901030 0.1026 MDMin: 123 12:00:12 -899.901022 0.1439 MDMin: 124 12:00:13 -899.901016 0.1491 MDMin: 125 12:00:13 -899.901010 0.1082 MDMin: 126 12:00:14 -899.901005 0.0689 MDMin: 127 12:00:15 -899.900998 0.0814 MDMin: 128 12:00:16 -899.900989 0.1239 MDMin: 129 12:00:18 -899.900982 0.1432 MDMin: 130 12:00:18 -899.900976 0.1113 MDMin: 131 12:00:20 -899.900971 0.0660 MDMin: 132 12:00:21 -899.900963 0.0698 MDMin: 133 12:00:22 -899.900954 0.1095 MDMin: 134 12:00:22 -899.900947 0.1341 MDMin: 135 12:00:23 -899.900940 0.1069 MDMin: 136 12:00:25 -899.900935 0.0616 MDMin: 137 12:00:26 -899.900927 0.0645 MDMin: 138 12:00:26 -899.900918 0.1028 MDMin: 139 12:00:27 -899.900909 0.1255 MDMin: 140 12:00:27 -899.900903 0.0966 MDMin: 141 12:00:28 -899.900897 0.0553 MDMin: 142 12:00:29 -899.900889 0.0643 MDMin: 143 12:00:29 -899.900879 0.1032 MDMin: 144 12:00:29 -899.900871 0.1175 MDMin: 145 12:00:30 -899.900864 0.0821 MDMin: 146 12:00:31 -899.900858 0.0513 MDMin: 147 12:00:31 -899.900849 0.0686 MDMin: 148 12:00:32 -899.900839 0.1044 MDMin: 149 12:00:33 -899.900831 0.1056 MDMin: 150 12:00:34 -899.900824 0.0793 MDMin: 151 12:00:35 -899.900817 0.0810 MDMin: 152 12:00:36 -899.900808 0.1175 MDMin: 153 12:00:36 -899.900799 0.1823 MDMin: 154 12:00:37 -899.900791 0.2367 MDMin: 155 12:00:37 -899.900783 0.2678 MDMin: 156 12:00:37 -899.900775 0.3173 MDMin: 157 12:00:38 -899.900766 0.4526 MDMin: 158 12:00:39 -899.900757 0.7426 MDMin: 159 12:00:39 -899.900746 1.2479 MDMin: 160 12:00:41 -899.900736 1.7737 MDMin: 161 12:00:42 -899.900730 1.4204 MDMin: 162 12:00:44 -899.900724 0.8688 MDMin: 163 12:00:45 -899.900718 0.6026 MDMin: 164 12:00:46 -899.900712 0.5162 MDMin: 165 12:00:47 -899.900705 0.5738 MDMin: 166 12:00:48 -899.900698 0.6241 MDMin: 167 12:00:49 -899.900691 0.5510 MDMin: 168 12:00:49 -899.900685 0.4116 MDMin: 169 12:00:50 -899.900678 0.3110 MDMin: 170 12:00:51 -899.900671 0.2612 MDMin: 171 12:00:51 -899.900663 0.2816 MDMin: 172 12:00:52 -899.900654 0.3296 MDMin: 173 12:00:53 -899.900646 0.3436 MDMin: 174 12:00:53 -899.900638 0.2970 MDMin: 175 12:00:54 -899.900631 0.2273 MDMin: 176 12:00:55 -899.900623 0.1760 MDMin: 177 12:00:55 -899.900615 0.1822 MDMin: 178 12:00:55 -899.900605 0.2303 MDMin: 179 12:00:56 -899.900595 0.2717 MDMin: 180 12:00:57 -899.900586 0.2662 MDMin: 181 12:00:58 -899.900578 0.2126 MDMin: 182 12:00:59 -899.900570 0.1651 MDMin: 183 12:01:00 -899.900561 0.1465 MDMin: 184 12:01:01 -899.900551 0.1692 MDMin: 185 12:01:02 -899.900541 0.2100 MDMin: 186 12:01:02 -899.900531 0.2328 MDMin: 187 12:01:03 -899.900522 0.2171 MDMin: 188 12:01:04 -899.900513 0.1724 MDMin: 189 12:01:05 -899.900505 0.1357 MDMin: 190 12:01:06 -899.900495 0.1351 MDMin: 191 12:01:07 -899.900484 0.1683 MDMin: 192 12:01:08 -899.900474 0.2068 MDMin: 193 12:01:09 -899.900464 0.2195 MDMin: 194 12:01:10 -899.900454 0.1955 MDMin: 195 12:01:11 -899.900446 0.1546 MDMin: 196 12:01:11 -899.900437 0.1260 MDMin: 197 12:01:12 -899.900427 0.1335 MDMin: 198 12:01:14 -899.900416 0.1696 MDMin: 199 12:01:15 -899.900405 0.2059 MDMin: 200 12:01:16 -899.900395 0.2154 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 899.898984 Iterations: 17 Function evaluations: 34 Formation Energy: 1.102663452926663 Migration Energy: 1.698353036166509 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:01:22 -1763.144344 3.0200 MDMin: 1 12:01:22 -1763.329044 1.6744 MDMin: 2 12:01:24 -1763.564635 1.2546 MDMin: 3 12:01:25 -1763.595864 1.1692 MDMin: 4 12:01:26 -1763.603052 0.6058 MDMin: 5 12:01:27 -1763.618839 0.2349 MDMin: 6 12:01:28 -1763.628407 0.5072 MDMin: 7 12:01:28 -1763.631647 0.1846 MDMin: 8 12:01:29 -1763.637152 0.1361 MDMin: 9 12:01:30 -1763.642433 0.4580 MDMin: 10 12:01:31 -1763.643900 0.2291 MDMin: 11 12:01:32 -1763.644794 0.1342 MDMin: 12 12:01:33 -1763.647272 0.2188 MDMin: 13 12:01:34 -1763.650963 0.4137 MDMin: 14 12:01:34 -1763.655813 0.3915 MDMin: 15 12:01:35 -1763.656455 0.3954 MDMin: 16 12:01:36 -1763.656711 0.2034 MDMin: 17 12:01:37 -1763.657380 0.2099 MDMin: 18 12:01:38 -1763.657996 0.3108 MDMin: 19 12:01:39 -1763.658268 0.1446 MDMin: 20 12:01:39 -1763.658569 0.1602 MDMin: 21 12:01:40 -1763.658927 0.7583 MDMin: 22 12:01:40 -1763.659097 1.4411 MDMin: 23 12:01:41 -1763.659210 1.4239 MDMin: 24 12:01:42 -1763.659300 0.9786 MDMin: 25 12:01:43 -1763.659386 0.7257 MDMin: 26 12:01:44 -1763.659469 0.5563 MDMin: 27 12:01:45 -1763.659560 0.5664 MDMin: 28 12:01:47 -1763.659659 0.7324 MDMin: 29 12:01:49 -1763.659751 0.8887 MDMin: 30 12:01:50 -1763.659831 0.8801 MDMin: 31 12:01:51 -1763.659900 0.6959 MDMin: 32 12:01:53 -1763.659965 0.5358 MDMin: 33 12:01:54 -1763.660032 0.4820 MDMin: 34 12:01:56 -1763.660105 0.5637 MDMin: 35 12:01:57 -1763.660178 0.6857 MDMin: 36 12:01:58 -1763.660243 0.7246 MDMin: 37 12:01:59 -1763.660299 0.6306 MDMin: 38 12:02:00 -1763.660351 0.4875 MDMin: 39 12:02:02 -1763.660401 0.3831 MDMin: 40 12:02:03 -1763.660456 0.3995 MDMin: 41 12:02:04 -1763.660514 0.5036 MDMin: 42 12:02:06 -1763.660569 0.5933 MDMin: 43 12:02:07 -1763.660617 0.5840 MDMin: 44 12:02:08 -1763.660658 0.4710 MDMin: 45 12:02:10 -1763.660698 0.3673 MDMin: 46 12:02:11 -1763.660738 0.3199 MDMin: 47 12:02:12 -1763.660782 0.3606 MDMin: 48 12:02:13 -1763.660827 0.4431 MDMin: 49 12:02:14 -1763.660867 0.4913 MDMin: 50 12:02:16 -1763.660903 0.4593 MDMin: 51 12:02:17 -1763.660935 0.3633 MDMin: 52 12:02:18 -1763.660966 0.2838 MDMin: 53 12:02:19 -1763.660999 0.2746 MDMin: 54 12:02:21 -1763.661034 0.3349 MDMin: 55 12:02:22 -1763.661068 0.4067 MDMin: 56 12:02:24 -1763.661098 0.4266 MDMin: 57 12:02:25 -1763.661125 0.3731 MDMin: 58 12:02:26 -1763.661150 0.2894 MDMin: 59 12:02:27 -1763.661174 0.2343 MDMin: 60 12:02:28 -1763.661200 0.2544 MDMin: 61 12:02:30 -1763.661229 0.3294 MDMin: 62 12:02:31 -1763.661255 0.4034 MDMin: 63 12:02:31 -1763.661279 0.4385 MDMin: 64 12:02:32 -1763.661301 0.4595 MDMin: 65 12:02:34 -1763.661325 0.5610 MDMin: 66 12:02:35 -1763.661350 0.8553 MDMin: 67 12:02:36 -1763.661377 1.3768 MDMin: 68 12:02:38 -1763.661401 1.8300 MDMin: 69 12:02:38 -1763.661420 1.4931 MDMin: 70 12:02:39 -1763.661434 0.9254 MDMin: 71 12:02:40 -1763.661448 0.6549 MDMin: 72 12:02:40 -1763.661463 0.7026 MDMin: 73 12:02:41 -1763.661479 0.8721 MDMin: 74 12:02:42 -1763.661493 0.8972 MDMin: 75 12:02:43 -1763.661504 0.6856 MDMin: 76 12:02:43 -1763.661514 0.5143 MDMin: 77 12:02:44 -1763.661523 0.3913 MDMin: 78 12:02:45 -1763.661534 0.3824 MDMin: 79 12:02:46 -1763.661544 0.4544 MDMin: 80 12:02:48 -1763.661553 0.5109 MDMin: 81 12:02:49 -1763.661561 0.4786 MDMin: 82 12:02:50 -1763.661568 0.3659 MDMin: 83 12:02:51 -1763.661575 0.2814 MDMin: 84 12:02:53 -1763.661581 0.2503 MDMin: 85 12:02:54 -1763.661587 0.2850 MDMin: 86 12:02:55 -1763.661594 0.3407 MDMin: 87 12:02:57 -1763.661599 0.3599 MDMin: 88 12:02:58 -1763.661603 0.3179 MDMin: 89 12:02:59 -1763.661607 0.2442 MDMin: 90 12:03:00 -1763.661610 0.1906 MDMin: 91 12:03:01 -1763.661614 0.2003 MDMin: 92 12:03:02 -1763.661617 0.2562 MDMin: 93 12:03:04 -1763.661620 0.3050 MDMin: 94 12:03:05 -1763.661623 0.3024 MDMin: 95 12:03:06 -1763.661624 0.2454 MDMin: 96 12:03:08 -1763.661626 0.1876 MDMin: 97 12:03:09 -1763.661627 0.1665 MDMin: 98 12:03:10 -1763.661628 0.1973 MDMin: 99 12:03:12 -1763.661629 0.2484 MDMin: 100 12:03:13 -1763.661630 0.2733 MDMin: 101 12:03:14 -1763.661630 0.2486 MDMin: 102 12:03:15 -1763.661630 0.1908 MDMin: 103 12:03:16 -1763.661630 0.1485 MDMin: 104 12:03:16 -1763.661629 0.1599 MDMin: 105 12:03:17 -1763.661628 0.2098 MDMin: 106 12:03:19 -1763.661627 0.2513 MDMin: 107 12:03:20 -1763.661626 0.2463 MDMin: 108 12:03:21 -1763.661625 0.1957 MDMin: 109 12:03:22 -1763.661623 0.1459 MDMin: 110 12:03:23 -1763.661621 0.1390 MDMin: 111 12:03:24 -1763.661619 0.1777 MDMin: 112 12:03:25 -1763.661617 0.2233 MDMin: 113 12:03:26 -1763.661614 0.2322 MDMin: 114 12:03:27 -1763.661612 0.1938 MDMin: 115 12:03:28 -1763.661609 0.1417 MDMin: 116 12:03:29 -1763.661607 0.1245 MDMin: 117 12:03:30 -1763.661603 0.1560 MDMin: 118 12:03:31 -1763.661600 0.2025 MDMin: 119 12:03:32 -1763.661596 0.2176 MDMin: 120 12:03:34 -1763.661593 0.1844 MDMin: 121 12:03:35 -1763.661590 0.1317 MDMin: 122 12:03:36 -1763.661586 0.1127 MDMin: 123 12:03:37 -1763.661582 0.1440 MDMin: 124 12:03:39 -1763.661577 0.1905 MDMin: 125 12:03:40 -1763.661573 0.2037 MDMin: 126 12:03:41 -1763.661569 0.1675 MDMin: 127 12:03:42 -1763.661565 0.1163 MDMin: 128 12:03:43 -1763.661561 0.1052 MDMin: 129 12:03:44 -1763.661555 0.1418 MDMin: 130 12:03:45 -1763.661550 0.1851 MDMin: 131 12:03:46 -1763.661545 0.1872 MDMin: 132 12:03:47 -1763.661540 0.1428 MDMin: 133 12:03:47 -1763.661536 0.0983 MDMin: 134 12:03:48 -1763.661530 0.1061 MDMin: 135 12:03:48 -1763.661524 0.1519 MDMin: 136 12:03:49 -1763.661518 0.1841 MDMin: 137 12:03:50 -1763.661512 0.1648 MDMin: 138 12:03:50 -1763.661508 0.1131 MDMin: 139 12:03:50 -1763.661502 0.0926 MDMin: 140 12:03:51 -1763.661495 0.1257 MDMin: 141 12:03:51 -1763.661488 0.1741 MDMin: 142 12:03:52 -1763.661482 0.1826 MDMin: 143 12:03:53 -1763.661476 0.1429 MDMin: 144 12:03:54 -1763.661471 0.1100 MDMin: 145 12:03:55 -1763.661463 0.1347 MDMin: 146 12:03:57 -1763.661455 0.1990 MDMin: 147 12:03:58 -1763.661448 0.2533 MDMin: 148 12:03:59 -1763.661440 0.2763 MDMin: 149 12:04:00 -1763.661433 0.3203 MDMin: 150 12:04:01 -1763.661424 0.4713 MDMin: 151 12:04:02 -1763.661413 0.8031 MDMin: 152 12:04:03 -1763.661402 1.2904 MDMin: 153 12:04:04 -1763.661392 1.3917 MDMin: 154 12:04:05 -1763.661386 0.4829 MDMin: 155 12:04:06 -1763.661379 0.2661 MDMin: 156 12:04:07 -1763.661364 0.5592 MDMin: 157 12:04:07 -1763.661351 0.8233 MDMin: 158 12:04:08 -1763.661342 0.5812 MDMin: 159 12:04:09 -1763.661334 0.3530 MDMin: 160 12:04:10 -1763.661325 0.2205 MDMin: 161 12:04:11 -1763.661314 0.2027 MDMin: 162 12:04:12 -1763.661300 0.2788 MDMin: 163 12:04:14 -1763.661287 0.3285 MDMin: 164 12:04:15 -1763.661276 0.2676 MDMin: 165 12:04:17 -1763.661266 0.1660 MDMin: 166 12:04:18 -1763.661254 0.1319 MDMin: 167 12:04:18 -1763.661238 0.1892 MDMin: 168 12:04:19 -1763.661223 0.2571 MDMin: 169 12:04:21 -1763.661210 0.2430 MDMin: 170 12:04:22 -1763.661199 0.1577 MDMin: 171 12:04:23 -1763.661187 0.1112 MDMin: 172 12:04:24 -1763.661170 0.1525 MDMin: 173 12:04:25 -1763.661153 0.2254 MDMin: 174 12:04:26 -1763.661138 0.2683 MDMin: 175 12:04:27 -1763.661124 0.3159 MDMin: 176 12:04:28 -1763.661110 0.3735 MDMin: 177 12:04:29 -1763.661095 0.5242 MDMin: 178 12:04:30 -1763.661078 0.8346 MDMin: 179 12:04:31 -1763.661061 1.2973 MDMin: 180 12:04:32 -1763.661044 1.7010 MDMin: 181 12:04:33 -1763.661030 1.5913 MDMin: 182 12:04:34 -1763.661019 1.0482 MDMin: 183 12:04:35 -1763.661007 0.7205 MDMin: 184 12:04:35 -1763.660995 0.5132 MDMin: 185 12:04:36 -1763.660983 0.3750 MDMin: 186 12:04:37 -1763.660970 0.2959 MDMin: 187 12:04:38 -1763.660956 0.3003 MDMin: 188 12:04:38 -1763.660941 0.3402 MDMin: 189 12:04:39 -1763.660927 0.3479 MDMin: 190 12:04:40 -1763.660914 0.2950 MDMin: 191 12:04:42 -1763.660902 0.2231 MDMin: 192 12:04:43 -1763.660890 0.1737 MDMin: 193 12:04:43 -1763.660876 0.1836 MDMin: 194 12:04:44 -1763.660860 0.2328 MDMin: 195 12:04:45 -1763.660845 0.2709 MDMin: 196 12:04:46 -1763.660832 0.2606 MDMin: 197 12:04:47 -1763.660819 0.2046 MDMin: 198 12:04:48 -1763.660807 0.1574 MDMin: 199 12:04:50 -1763.660794 0.1454 MDMin: 200 12:04:51 -1763.660779 0.1751 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1763.653681 Iterations: 18 Function evaluations: 36 Formation Energy: 1.102324488744216 Migration Energy: 1.7039944768446276 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:04:56 -3051.704308 3.0202 MDMin: 1 12:04:57 -3051.889048 1.6745 MDMin: 2 12:04:57 -3052.124625 1.2548 MDMin: 3 12:04:58 -3052.155821 1.1690 MDMin: 4 12:04:59 -3052.162999 0.6058 MDMin: 5 12:05:00 -3052.178763 0.2353 MDMin: 6 12:05:00 -3052.188306 0.5068 MDMin: 7 12:05:02 -3052.191535 0.1846 MDMin: 8 12:05:03 -3052.197023 0.1361 MDMin: 9 12:05:04 -3052.202281 0.4576 MDMin: 10 12:05:06 -3052.203737 0.2274 MDMin: 11 12:05:07 -3052.204632 0.1342 MDMin: 12 12:05:09 -3052.207101 0.2188 MDMin: 13 12:05:10 -3052.210786 0.4141 MDMin: 14 12:05:11 -3052.215663 0.3886 MDMin: 15 12:05:12 -3052.216319 0.4000 MDMin: 16 12:05:12 -3052.216572 0.2034 MDMin: 17 12:05:13 -3052.217250 0.2100 MDMin: 18 12:05:13 -3052.217843 0.3106 MDMin: 19 12:05:14 -3052.218109 0.1507 MDMin: 20 12:05:14 -3052.218463 0.1393 MDMin: 21 12:05:16 -3052.218863 0.7288 MDMin: 22 12:05:16 -3052.219032 1.3451 MDMin: 23 12:05:17 -3052.219146 1.3164 MDMin: 24 12:05:18 -3052.219238 0.9291 MDMin: 25 12:05:19 -3052.219328 0.6964 MDMin: 26 12:05:20 -3052.219414 0.5370 MDMin: 27 12:05:21 -3052.219506 0.5231 MDMin: 28 12:05:23 -3052.219609 0.6688 MDMin: 29 12:05:24 -3052.219706 0.8346 MDMin: 30 12:05:25 -3052.219791 0.8618 MDMin: 31 12:05:26 -3052.219865 0.7118 MDMin: 32 12:05:28 -3052.219933 0.5483 MDMin: 33 12:05:28 -3052.220002 0.4649 MDMin: 34 12:05:30 -3052.220078 0.5256 MDMin: 35 12:05:31 -3052.220156 0.6553 MDMin: 36 12:05:32 -3052.220227 0.7251 MDMin: 37 12:05:33 -3052.220288 0.6605 MDMin: 38 12:05:35 -3052.220343 0.5099 MDMin: 39 12:05:36 -3052.220397 0.3981 MDMin: 40 12:05:37 -3052.220454 0.3958 MDMin: 41 12:05:38 -3052.220517 0.4888 MDMin: 42 12:05:39 -3052.220576 0.5841 MDMin: 43 12:05:40 -3052.220628 0.5927 MDMin: 44 12:05:41 -3052.220675 0.4963 MDMin: 45 12:05:43 -3052.220718 0.3865 MDMin: 46 12:05:44 -3052.220761 0.3239 MDMin: 47 12:05:45 -3052.220809 0.3553 MDMin: 48 12:05:46 -3052.220858 0.4421 MDMin: 49 12:05:47 -3052.220904 0.5040 MDMin: 50 12:05:48 -3052.220944 0.4842 MDMin: 51 12:05:49 -3052.220980 0.3899 MDMin: 52 12:05:50 -3052.221014 0.3039 MDMin: 53 12:05:51 -3052.221050 0.2816 MDMin: 54 12:05:52 -3052.221089 0.3348 MDMin: 55 12:05:52 -3052.221128 0.4106 MDMin: 56 12:05:53 -3052.221163 0.4417 MDMin: 57 12:05:53 -3052.221194 0.3977 MDMin: 58 12:05:54 -3052.221222 0.3076 MDMin: 59 12:05:55 -3052.221249 0.2419 MDMin: 60 12:05:55 -3052.221279 0.2563 MDMin: 61 12:05:56 -3052.221312 0.3313 MDMin: 62 12:05:57 -3052.221343 0.4009 MDMin: 63 12:05:57 -3052.221370 0.4105 MDMin: 64 12:05:57 -3052.221394 0.3617 MDMin: 65 12:05:58 -3052.221418 0.3246 MDMin: 66 12:05:59 -3052.221445 0.4003 MDMin: 67 12:05:59 -3052.221476 0.6509 MDMin: 68 12:06:00 -3052.221507 1.0988 MDMin: 69 12:06:01 -3052.221536 1.6218 MDMin: 70 12:06:01 -3052.221562 1.7919 MDMin: 71 12:06:02 -3052.221580 1.0790 MDMin: 72 12:06:03 -3052.221597 0.7345 MDMin: 73 12:06:04 -3052.221614 0.7089 MDMin: 74 12:06:05 -3052.221634 0.8701 MDMin: 75 12:06:06 -3052.221651 0.9325 MDMin: 76 12:06:08 -3052.221666 0.7586 MDMin: 77 12:06:09 -3052.221679 0.5632 MDMin: 78 12:06:10 -3052.221691 0.4267 MDMin: 79 12:06:10 -3052.221704 0.4003 MDMin: 80 12:06:11 -3052.221718 0.4668 MDMin: 81 12:06:12 -3052.221731 0.5296 MDMin: 82 12:06:13 -3052.221742 0.5074 MDMin: 83 12:06:13 -3052.221752 0.3955 MDMin: 84 12:06:14 -3052.221761 0.3032 MDMin: 85 12:06:14 -3052.221770 0.2640 MDMin: 86 12:06:15 -3052.221780 0.2975 MDMin: 87 12:06:16 -3052.221790 0.3583 MDMin: 88 12:06:17 -3052.221799 0.3834 MDMin: 89 12:06:17 -3052.221806 0.3424 MDMin: 90 12:06:18 -3052.221812 0.2621 MDMin: 91 12:06:19 -3052.221818 0.2021 MDMin: 92 12:06:20 -3052.221825 0.2121 MDMin: 93 12:06:21 -3052.221832 0.2740 MDMin: 94 12:06:23 -3052.221838 0.3285 MDMin: 95 12:06:23 -3052.221844 0.3257 MDMin: 96 12:06:24 -3052.221848 0.2627 MDMin: 97 12:06:25 -3052.221852 0.1999 MDMin: 98 12:06:26 -3052.221856 0.1787 MDMin: 99 12:06:27 -3052.221861 0.2144 MDMin: 100 12:06:28 -3052.221865 0.2704 MDMin: 101 12:06:29 -3052.221868 0.2955 MDMin: 102 12:06:29 -3052.221871 0.2653 MDMin: 103 12:06:30 -3052.221874 0.2013 MDMin: 104 12:06:31 -3052.221876 0.1590 MDMin: 105 12:06:32 -3052.221878 0.1769 MDMin: 106 12:06:33 -3052.221880 0.2333 MDMin: 107 12:06:34 -3052.221882 0.2749 MDMin: 108 12:06:34 -3052.221884 0.2628 MDMin: 109 12:06:35 -3052.221885 0.2037 MDMin: 110 12:06:35 -3052.221886 0.1508 MDMin: 111 12:06:36 -3052.221887 0.1532 MDMin: 112 12:06:36 -3052.221887 0.2034 MDMin: 113 12:06:37 -3052.221888 0.2517 MDMin: 114 12:06:37 -3052.221888 0.2514 MDMin: 115 12:06:38 -3052.221888 0.1992 MDMin: 116 12:06:38 -3052.221888 0.1445 MDMin: 117 12:06:39 -3052.221887 0.1389 MDMin: 118 12:06:40 -3052.221887 0.1831 MDMin: 119 12:06:41 -3052.221886 0.2311 MDMin: 120 12:06:42 -3052.221885 0.2341 MDMin: 121 12:06:42 -3052.221884 0.1857 MDMin: 122 12:06:44 -3052.221883 0.1315 MDMin: 123 12:06:45 -3052.221881 0.1282 MDMin: 124 12:06:45 -3052.221879 0.1739 MDMin: 125 12:06:46 -3052.221877 0.2193 MDMin: 126 12:06:47 -3052.221876 0.2157 MDMin: 127 12:06:48 -3052.221874 0.1629 MDMin: 128 12:06:48 -3052.221872 0.1143 MDMin: 129 12:06:49 -3052.221869 0.1244 MDMin: 130 12:06:50 -3052.221866 0.1759 MDMin: 131 12:06:51 -3052.221863 0.2118 MDMin: 132 12:06:52 -3052.221861 0.1907 MDMin: 133 12:06:52 -3052.221858 0.1312 MDMin: 134 12:06:53 -3052.221856 0.1015 MDMin: 135 12:06:54 -3052.221852 0.1331 MDMin: 136 12:06:55 -3052.221848 0.1867 MDMin: 137 12:06:57 -3052.221844 0.1998 MDMin: 138 12:06:58 -3052.221841 0.1541 MDMin: 139 12:06:59 -3052.221838 0.1010 MDMin: 140 12:07:00 -3052.221834 0.1085 MDMin: 141 12:07:01 -3052.221829 0.1613 MDMin: 142 12:07:02 -3052.221825 0.1981 MDMin: 143 12:07:03 -3052.221821 0.1741 MDMin: 144 12:07:04 -3052.221817 0.1187 MDMin: 145 12:07:05 -3052.221813 0.1102 MDMin: 146 12:07:06 -3052.221807 0.1602 MDMin: 147 12:07:07 -3052.221802 0.2207 MDMin: 148 12:07:08 -3052.221797 0.2361 MDMin: 149 12:07:09 -3052.221792 0.2214 MDMin: 150 12:07:10 -3052.221786 0.2569 MDMin: 151 12:07:11 -3052.221779 0.3987 MDMin: 152 12:07:12 -3052.221771 0.6798 MDMin: 153 12:07:12 -3052.221763 1.1152 MDMin: 154 12:07:13 -3052.221754 1.4265 MDMin: 155 12:07:14 -3052.221749 0.6360 MDMin: 156 12:07:14 -3052.221743 0.3322 MDMin: 157 12:07:15 -3052.221733 0.5170 MDMin: 158 12:07:16 -3052.221723 0.7419 MDMin: 159 12:07:16 -3052.221716 0.5651 MDMin: 160 12:07:17 -3052.221709 0.3358 MDMin: 161 12:07:18 -3052.221701 0.2046 MDMin: 162 12:07:18 -3052.221691 0.2232 MDMin: 163 12:07:19 -3052.221679 0.3125 MDMin: 164 12:07:20 -3052.221669 0.3295 MDMin: 165 12:07:21 -3052.221660 0.2269 MDMin: 166 12:07:22 -3052.221651 0.1375 MDMin: 167 12:07:24 -3052.221640 0.1328 MDMin: 168 12:07:25 -3052.221626 0.1830 MDMin: 169 12:07:26 -3052.221614 0.2220 MDMin: 170 12:07:28 -3052.221603 0.2315 MDMin: 171 12:07:29 -3052.221594 0.1908 MDMin: 172 12:07:30 -3052.221584 0.1589 MDMin: 173 12:07:31 -3052.221572 0.1886 MDMin: 174 12:07:32 -3052.221558 0.2671 MDMin: 175 12:07:33 -3052.221545 0.3403 MDMin: 176 12:07:34 -3052.221534 0.3616 MDMin: 177 12:07:35 -3052.221523 0.3268 MDMin: 178 12:07:36 -3052.221512 0.2774 MDMin: 179 12:07:37 -3052.221501 0.2768 MDMin: 180 12:07:37 -3052.221488 0.3619 MDMin: 181 12:07:38 -3052.221473 0.5297 MDMin: 182 12:07:39 -3052.221459 0.7574 MDMin: 183 12:07:40 -3052.221445 1.0284 MDMin: 184 12:07:41 -3052.221431 1.3330 MDMin: 185 12:07:41 -3052.221417 1.5813 MDMin: 186 12:07:41 -3052.221404 1.5045 MDMin: 187 12:07:42 -3052.221393 0.9981 MDMin: 188 12:07:43 -3052.221382 0.6871 MDMin: 189 12:07:43 -3052.221371 0.4892 MDMin: 190 12:07:44 -3052.221360 0.3573 MDMin: 191 12:07:45 -3052.221349 0.3127 MDMin: 192 12:07:46 -3052.221335 0.3366 MDMin: 193 12:07:46 -3052.221322 0.3607 MDMin: 194 12:07:47 -3052.221310 0.3314 MDMin: 195 12:07:48 -3052.221299 0.2521 MDMin: 196 12:07:48 -3052.221288 0.1905 MDMin: 197 12:07:49 -3052.221275 0.1811 MDMin: 198 12:07:50 -3052.221261 0.2194 MDMin: 199 12:07:51 -3052.221247 0.2617 MDMin: 200 12:07:52 -3052.221234 0.2641 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3052.214612 Iterations: 18 Function evaluations: 36 Formation Energy: 1.1021707711515774 Migration Energy: 1.7032169730127862 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.698353036166509, 1.102663452926663] [5, 1.7039944768446276, 1.102324488744216] [6, 1.7032169730127862, 1.1021707711515774] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.698353036166509, 1.7039944768446276] Fitting Results: (array([ 1.70991337, -0.73986107]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7039944768446276, 1.7032169730127862] Fitting Results: (array([1.70214897, 0.23068795]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.698353036166509, 1.7039944768446276, 1.7032169730127862] Fitting Results: (array([ 1.7064985 , -0.49305246]), array([3.26743599e-06]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.102663452926663, 1.102324488744216] Fitting Results: (array([1.10196885, 0.04445432]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.102324488744216, 1.1021707711515774] Fitting Results: (array([1.10195962, 0.04560852]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.102663452926663, 1.102324488744216, 1.1021707711515774] Fitting Results: (array([1.10196479, 0.04474783]), array([4.62096186e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.7021489732437736, 0.004349526975154561] Vacancy Formation Energy: [1.1019596206122384, 5.172549753185152e-06] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.7021489732437736 "source-unit" "eV" "source-std-uncert-value" 0.004349526975154561 } "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" [ "fcc" ] } "host-a" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 1.1019596206122384 "source-unit" "eV" "source-std-uncert-value" 5.172549753185152e-06 } "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" [ "fcc" ] } "host-a" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "host-c" { "source-value" 3.619999974966049 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.160000000234069 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.619999974966049 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.619999974966049 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } ]