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 MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_002 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 11:54:29 -899.386583 3.0175 MDMin: 1 11:54:30 -899.570507 1.6723 MDMin: 2 11:54:30 -899.805534 1.2503 MDMin: 3 11:54:30 -899.836680 1.1718 MDMin: 4 11:54:30 -899.843803 0.6080 MDMin: 5 11:54:30 -899.859544 0.2345 MDMin: 6 11:54:30 -899.869156 0.5001 MDMin: 7 11:54:30 -899.872404 0.1844 MDMin: 8 11:54:31 -899.877756 0.1533 MDMin: 9 11:54:31 -899.882686 0.4750 MDMin: 10 11:54:31 -899.884027 0.1911 MDMin: 11 11:54:32 -899.885025 0.1271 MDMin: 12 11:54:33 -899.887492 0.2062 MDMin: 13 11:54:34 -899.891378 0.4094 MDMin: 14 11:54:35 -899.896472 0.3136 MDMin: 15 11:54:36 -899.897483 0.4254 MDMin: 16 11:54:36 -899.897728 0.2234 MDMin: 17 11:54:37 -899.898261 0.1898 MDMin: 18 11:54:38 -899.898903 0.1995 MDMin: 19 11:54:38 -899.899185 0.2263 MDMin: 20 11:54:39 -899.899276 0.1054 MDMin: 21 11:54:40 -899.899537 0.3586 MDMin: 22 11:54:41 -899.899709 1.1556 MDMin: 23 11:54:41 -899.899798 1.4897 MDMin: 24 11:54:42 -899.899859 1.0171 MDMin: 25 11:54:42 -899.899918 0.7452 MDMin: 26 11:54:43 -899.899974 0.5672 MDMin: 27 11:54:44 -899.900028 0.4511 MDMin: 28 11:54:44 -899.900089 0.5034 MDMin: 29 11:54:45 -899.900152 0.6549 MDMin: 30 11:54:46 -899.900209 0.7518 MDMin: 31 11:54:46 -899.900257 0.6925 MDMin: 32 11:54:47 -899.900299 0.5324 MDMin: 33 11:54:47 -899.900340 0.4147 MDMin: 34 11:54:48 -899.900382 0.3828 MDMin: 35 11:54:49 -899.900427 0.4475 MDMin: 36 11:54:50 -899.900471 0.5349 MDMin: 37 11:54:50 -899.900510 0.5577 MDMin: 38 11:54:51 -899.900544 0.4835 MDMin: 39 11:54:52 -899.900575 0.3763 MDMin: 40 11:54:53 -899.900604 0.2958 MDMin: 41 11:54:54 -899.900636 0.3033 MDMin: 42 11:54:54 -899.900670 0.3776 MDMin: 43 11:54:55 -899.900702 0.4452 MDMin: 44 11:54:55 -899.900729 0.4427 MDMin: 45 11:54:56 -899.900753 0.3622 MDMin: 46 11:54:57 -899.900776 0.2816 MDMin: 47 11:54:58 -899.900798 0.2384 MDMin: 48 11:54:59 -899.900822 0.2630 MDMin: 49 11:55:00 -899.900846 0.3247 MDMin: 50 11:55:00 -899.900868 0.3654 MDMin: 51 11:55:01 -899.900887 0.3460 MDMin: 52 11:55:02 -899.900904 0.2747 MDMin: 53 11:55:02 -899.900920 0.2119 MDMin: 54 11:55:03 -899.900937 0.2007 MDMin: 55 11:55:04 -899.900955 0.2441 MDMin: 56 11:55:05 -899.900972 0.2981 MDMin: 57 11:55:06 -899.900987 0.3128 MDMin: 58 11:55:06 -899.901000 0.2709 MDMin: 59 11:55:07 -899.901011 0.2060 MDMin: 60 11:55:08 -899.901022 0.1665 MDMin: 61 11:55:08 -899.901035 0.1852 MDMin: 62 11:55:09 -899.901048 0.2385 MDMin: 63 11:55:10 -899.901059 0.2752 MDMin: 64 11:55:11 -899.901068 0.2598 MDMin: 65 11:55:11 -899.901077 0.2002 MDMin: 66 11:55:12 -899.901084 0.1494 MDMin: 67 11:55:13 -899.901093 0.1513 MDMin: 68 11:55:13 -899.901102 0.1997 MDMin: 69 11:55:14 -899.901110 0.2507 MDMin: 70 11:55:15 -899.901117 0.2662 MDMin: 71 11:55:15 -899.901123 0.2547 MDMin: 72 11:55:16 -899.901129 0.2800 MDMin: 73 11:55:17 -899.901136 0.4195 MDMin: 74 11:55:18 -899.901142 0.7313 MDMin: 75 11:55:19 -899.901149 1.2214 MDMin: 76 11:55:19 -899.901154 1.6475 MDMin: 77 11:55:20 -899.901158 1.4045 MDMin: 78 11:55:20 -899.901161 0.7920 MDMin: 79 11:55:21 -899.901163 0.5338 MDMin: 80 11:55:21 -899.901166 0.7046 MDMin: 81 11:55:23 -899.901168 0.9397 MDMin: 82 11:55:23 -899.901169 0.8839 MDMin: 83 11:55:24 -899.901170 0.6200 MDMin: 84 11:55:25 -899.901170 0.4509 MDMin: 85 11:55:25 -899.901171 0.3334 MDMin: 86 11:55:26 -899.901170 0.3461 MDMin: 87 11:55:26 -899.901170 0.4292 MDMin: 88 11:55:27 -899.901169 0.4683 MDMin: 89 11:55:28 -899.901167 0.3992 MDMin: 90 11:55:28 -899.901166 0.2951 MDMin: 91 11:55:29 -899.901164 0.2191 MDMin: 92 11:55:30 -899.901162 0.2047 MDMin: 93 11:55:30 -899.901160 0.2461 MDMin: 94 11:55:31 -899.901157 0.2873 MDMin: 95 11:55:32 -899.901154 0.2774 MDMin: 96 11:55:33 -899.901151 0.2133 MDMin: 97 11:55:33 -899.901148 0.1564 MDMin: 98 11:55:34 -899.901145 0.1438 MDMin: 99 11:55:34 -899.901141 0.1782 MDMin: 100 11:55:34 -899.901136 0.2180 MDMin: 101 11:55:34 -899.901132 0.2190 MDMin: 102 11:55:34 -899.901128 0.1740 MDMin: 103 11:55:35 -899.901125 0.1249 MDMin: 104 11:55:35 -899.901120 0.1151 MDMin: 105 11:55:36 -899.901115 0.1484 MDMin: 106 11:55:36 -899.901109 0.1867 MDMin: 107 11:55:37 -899.901104 0.1884 MDMin: 108 11:55:38 -899.901100 0.1473 MDMin: 109 11:55:39 -899.901095 0.1029 MDMin: 110 11:55:39 -899.901090 0.1012 MDMin: 111 11:55:40 -899.901083 0.1382 MDMin: 112 11:55:40 -899.901077 0.1724 MDMin: 113 11:55:41 -899.901072 0.1650 MDMin: 114 11:55:42 -899.901067 0.1199 MDMin: 115 11:55:43 -899.901062 0.0844 MDMin: 116 11:55:44 -899.901055 0.0984 MDMin: 117 11:55:44 -899.901048 0.1408 MDMin: 118 11:55:45 -899.901041 0.1629 MDMin: 119 11:55:46 -899.901036 0.1370 MDMin: 120 11:55:47 -899.901030 0.0891 MDMin: 121 11:55:48 -899.901024 0.0766 MDMin: 122 11:55:48 -899.901017 0.1087 MDMin: 123 11:55:50 -899.901009 0.1464 MDMin: 124 11:55:50 -899.901003 0.1425 MDMin: 125 11:55:51 -899.900997 0.0979 MDMin: 126 11:55:52 -899.900991 0.0667 MDMin: 127 11:55:52 -899.900984 0.0868 MDMin: 128 11:55:53 -899.900975 0.1292 MDMin: 129 11:55:54 -899.900968 0.1396 MDMin: 130 11:55:55 -899.900962 0.1010 MDMin: 131 11:55:55 -899.900956 0.0614 MDMin: 132 11:55:56 -899.900948 0.0745 MDMin: 133 11:55:56 -899.900939 0.1169 MDMin: 134 11:55:57 -899.900932 0.1328 MDMin: 135 11:55:57 -899.900925 0.0967 MDMin: 136 11:55:58 -899.900920 0.0562 MDMin: 137 11:55:59 -899.900911 0.0694 MDMin: 138 11:56:00 -899.900902 0.1117 MDMin: 139 11:56:01 -899.900894 0.1252 MDMin: 140 11:56:01 -899.900887 0.0863 MDMin: 141 11:56:02 -899.900881 0.0514 MDMin: 142 11:56:03 -899.900872 0.0705 MDMin: 143 11:56:04 -899.900862 0.1133 MDMin: 144 11:56:05 -899.900854 0.1180 MDMin: 145 11:56:05 -899.900848 0.0740 MDMin: 146 11:56:05 -899.900841 0.0529 MDMin: 147 11:56:07 -899.900831 0.0802 MDMin: 148 11:56:07 -899.900821 0.1197 MDMin: 149 11:56:08 -899.900813 0.1145 MDMin: 150 11:56:08 -899.900806 0.0770 MDMin: 151 11:56:08 -899.900798 0.0788 MDMin: 152 11:56:09 -899.900788 0.1275 MDMin: 153 11:56:09 -899.900778 0.2113 MDMin: 154 11:56:09 -899.900769 0.3088 MDMin: 155 11:56:10 -899.900760 0.4442 MDMin: 156 11:56:10 -899.900750 0.7132 MDMin: 157 11:56:10 -899.900740 1.2292 MDMin: 158 11:56:11 -899.900730 1.7837 MDMin: 159 11:56:11 -899.900723 1.3347 MDMin: 160 11:56:12 -899.900717 0.8367 MDMin: 161 11:56:12 -899.900712 0.5851 MDMin: 162 11:56:13 -899.900705 0.5157 MDMin: 163 11:56:13 -899.900698 0.5794 MDMin: 164 11:56:14 -899.900691 0.6247 MDMin: 165 11:56:15 -899.900684 0.5431 MDMin: 166 11:56:15 -899.900677 0.4073 MDMin: 167 11:56:15 -899.900671 0.3089 MDMin: 168 11:56:15 -899.900663 0.2614 MDMin: 169 11:56:16 -899.900655 0.2824 MDMin: 170 11:56:16 -899.900646 0.3297 MDMin: 171 11:56:17 -899.900638 0.3436 MDMin: 172 11:56:18 -899.900630 0.2981 MDMin: 173 11:56:18 -899.900622 0.2291 MDMin: 174 11:56:19 -899.900615 0.1778 MDMin: 175 11:56:20 -899.900606 0.1830 MDMin: 176 11:56:21 -899.900596 0.2302 MDMin: 177 11:56:22 -899.900586 0.2723 MDMin: 178 11:56:23 -899.900577 0.2690 MDMin: 179 11:56:23 -899.900569 0.2176 MDMin: 180 11:56:24 -899.900560 0.1696 MDMin: 181 11:56:25 -899.900552 0.1480 MDMin: 182 11:56:25 -899.900542 0.1679 MDMin: 183 11:56:26 -899.900531 0.2087 MDMin: 184 11:56:27 -899.900521 0.2346 MDMin: 185 11:56:27 -899.900512 0.2231 MDMin: 186 11:56:28 -899.900503 0.1805 MDMin: 187 11:56:28 -899.900494 0.1426 MDMin: 188 11:56:29 -899.900485 0.1365 MDMin: 189 11:56:29 -899.900474 0.1652 MDMin: 190 11:56:30 -899.900463 0.2040 MDMin: 191 11:56:30 -899.900453 0.2219 MDMin: 192 11:56:31 -899.900443 0.2047 MDMin: 193 11:56:32 -899.900435 0.1641 MDMin: 194 11:56:32 -899.900426 0.1316 MDMin: 195 11:56:33 -899.900416 0.1344 MDMin: 196 11:56:34 -899.900404 0.1695 MDMin: 197 11:56:35 -899.900393 0.2101 MDMin: 198 11:56:35 -899.900383 0.2272 MDMin: 199 11:56:36 -899.900373 0.2099 MDMin: 200 11:56:37 -899.900364 0.1722 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 899.898913 Iterations: 18 Function evaluations: 36 Formation Energy: 1.1026634529164312 Migration Energy: 1.698423715686431 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:56:38 -1763.144344 3.0200 MDMin: 1 11:56:39 -1763.329044 1.6744 MDMin: 2 11:56:40 -1763.564635 1.2546 MDMin: 3 11:56:41 -1763.595864 1.1692 MDMin: 4 11:56:41 -1763.603052 0.6058 MDMin: 5 11:56:42 -1763.618839 0.2349 MDMin: 6 11:56:43 -1763.628407 0.5072 MDMin: 7 11:56:43 -1763.631647 0.1846 MDMin: 8 11:56:44 -1763.637152 0.1361 MDMin: 9 11:56:45 -1763.642433 0.4580 MDMin: 10 11:56:46 -1763.643900 0.2291 MDMin: 11 11:56:47 -1763.644794 0.1342 MDMin: 12 11:56:47 -1763.647272 0.2188 MDMin: 13 11:56:48 -1763.650963 0.4137 MDMin: 14 11:56:48 -1763.655813 0.3915 MDMin: 15 11:56:49 -1763.656455 0.3954 MDMin: 16 11:56:50 -1763.656711 0.2034 MDMin: 17 11:56:50 -1763.657380 0.2099 MDMin: 18 11:56:51 -1763.657996 0.3104 MDMin: 19 11:56:52 -1763.658268 0.1452 MDMin: 20 11:56:53 -1763.658570 0.1155 MDMin: 21 11:56:54 -1763.658953 0.4994 MDMin: 22 11:56:55 -1763.659148 1.2109 MDMin: 23 11:56:55 -1763.659266 1.4115 MDMin: 24 11:56:56 -1763.659354 0.9757 MDMin: 25 11:56:57 -1763.659439 0.7258 MDMin: 26 11:56:58 -1763.659520 0.5574 MDMin: 27 11:56:59 -1763.659605 0.5210 MDMin: 28 11:57:00 -1763.659701 0.6496 MDMin: 29 11:57:01 -1763.659793 0.8159 MDMin: 30 11:57:01 -1763.659874 0.8587 MDMin: 31 11:57:02 -1763.659943 0.7247 MDMin: 32 11:57:03 -1763.660007 0.5572 MDMin: 33 11:57:04 -1763.660070 0.4542 MDMin: 34 11:57:04 -1763.660140 0.4977 MDMin: 35 11:57:05 -1763.660212 0.6268 MDMin: 36 11:57:05 -1763.660279 0.7117 MDMin: 37 11:57:06 -1763.660336 0.6654 MDMin: 38 11:57:07 -1763.660387 0.5132 MDMin: 39 11:57:08 -1763.660436 0.4003 MDMin: 40 11:57:08 -1763.660488 0.3824 MDMin: 41 11:57:09 -1763.660544 0.4596 MDMin: 42 11:57:10 -1763.660598 0.5520 MDMin: 43 11:57:11 -1763.660646 0.5721 MDMin: 44 11:57:12 -1763.660689 0.4929 MDMin: 45 11:57:13 -1763.660728 0.3836 MDMin: 46 11:57:13 -1763.660766 0.3104 MDMin: 47 11:57:14 -1763.660808 0.3297 MDMin: 48 11:57:15 -1763.660853 0.4127 MDMin: 49 11:57:16 -1763.660894 0.4814 MDMin: 50 11:57:16 -1763.660930 0.4734 MDMin: 51 11:57:17 -1763.660962 0.3864 MDMin: 52 11:57:18 -1763.660992 0.3008 MDMin: 53 11:57:19 -1763.661023 0.2654 MDMin: 54 11:57:20 -1763.661057 0.3043 MDMin: 55 11:57:21 -1763.661091 0.3762 MDMin: 56 11:57:21 -1763.661122 0.4167 MDMin: 57 11:57:22 -1763.661149 0.3890 MDMin: 58 11:57:24 -1763.661173 0.3116 MDMin: 59 11:57:24 -1763.661197 0.2506 MDMin: 60 11:57:25 -1763.661223 0.2728 MDMin: 61 11:57:26 -1763.661253 0.3855 MDMin: 62 11:57:27 -1763.661282 0.5645 MDMin: 63 11:57:28 -1763.661309 0.8028 MDMin: 64 11:57:29 -1763.661335 1.1354 MDMin: 65 11:57:31 -1763.661362 1.5602 MDMin: 66 11:57:32 -1763.661386 1.7756 MDMin: 67 11:57:32 -1763.661403 1.1935 MDMin: 68 11:57:33 -1763.661419 0.8023 MDMin: 69 11:57:34 -1763.661434 0.6331 MDMin: 70 11:57:35 -1763.661451 0.7473 MDMin: 71 11:57:37 -1763.661468 0.8975 MDMin: 72 11:57:37 -1763.661482 0.8523 MDMin: 73 11:57:38 -1763.661493 0.6280 MDMin: 74 11:57:38 -1763.661504 0.4739 MDMin: 75 11:57:39 -1763.661515 0.3767 MDMin: 76 11:57:40 -1763.661526 0.3933 MDMin: 77 11:57:40 -1763.661537 0.4694 MDMin: 78 11:57:41 -1763.661547 0.5087 MDMin: 79 11:57:42 -1763.661556 0.4549 MDMin: 80 11:57:43 -1763.661563 0.3484 MDMin: 81 11:57:44 -1763.661570 0.2682 MDMin: 82 11:57:45 -1763.661577 0.2505 MDMin: 83 11:57:45 -1763.661585 0.2953 MDMin: 84 11:57:46 -1763.661592 0.3504 MDMin: 85 11:57:46 -1763.661597 0.3600 MDMin: 86 11:57:47 -1763.661602 0.3073 MDMin: 87 11:57:48 -1763.661607 0.2361 MDMin: 88 11:57:48 -1763.661611 0.1922 MDMin: 89 11:57:49 -1763.661615 0.2097 MDMin: 90 11:57:50 -1763.661619 0.2652 MDMin: 91 11:57:50 -1763.661623 0.3064 MDMin: 92 11:57:51 -1763.661625 0.2950 MDMin: 93 11:57:52 -1763.661628 0.2354 MDMin: 94 11:57:52 -1763.661630 0.1797 MDMin: 95 11:57:53 -1763.661631 0.1694 MDMin: 96 11:57:53 -1763.661633 0.2089 MDMin: 97 11:57:54 -1763.661635 0.2596 MDMin: 98 11:57:54 -1763.661636 0.2754 MDMin: 99 11:57:55 -1763.661636 0.2400 MDMin: 100 11:57:55 -1763.661637 0.1811 MDMin: 101 11:57:56 -1763.661637 0.1479 MDMin: 102 11:57:57 -1763.661637 0.1695 MDMin: 103 11:57:57 -1763.661636 0.2215 MDMin: 104 11:57:58 -1763.661636 0.2552 MDMin: 105 11:57:59 -1763.661635 0.2391 MDMin: 106 11:57:59 -1763.661634 0.1833 MDMin: 107 11:58:00 -1763.661633 0.1362 MDMin: 108 11:58:00 -1763.661632 0.1429 MDMin: 109 11:58:01 -1763.661630 0.1920 MDMin: 110 11:58:02 -1763.661628 0.2353 MDMin: 111 11:58:02 -1763.661626 0.2314 MDMin: 112 11:58:03 -1763.661624 0.1801 MDMin: 113 11:58:03 -1763.661622 0.1311 MDMin: 114 11:58:04 -1763.661619 0.1286 MDMin: 115 11:58:04 -1763.661616 0.1704 MDMin: 116 11:58:05 -1763.661613 0.2133 MDMin: 117 11:58:05 -1763.661610 0.2141 MDMin: 118 11:58:06 -1763.661607 0.1685 MDMin: 119 11:58:06 -1763.661604 0.1197 MDMin: 120 11:58:07 -1763.661600 0.1179 MDMin: 121 11:58:07 -1763.661596 0.1599 MDMin: 122 11:58:08 -1763.661592 0.2007 MDMin: 123 11:58:08 -1763.661588 0.1967 MDMin: 124 11:58:09 -1763.661584 0.1485 MDMin: 125 11:58:09 -1763.661581 0.1042 MDMin: 126 11:58:10 -1763.661576 0.1133 MDMin: 127 11:58:10 -1763.661571 0.1601 MDMin: 128 11:58:10 -1763.661566 0.1931 MDMin: 129 11:58:11 -1763.661562 0.1743 MDMin: 130 11:58:11 -1763.661558 0.1203 MDMin: 131 11:58:12 -1763.661553 0.0923 MDMin: 132 11:58:12 -1763.661547 0.1203 MDMin: 133 11:58:13 -1763.661541 0.1693 MDMin: 134 11:58:13 -1763.661536 0.1825 MDMin: 135 11:58:14 -1763.661531 0.1419 MDMin: 136 11:58:14 -1763.661526 0.0927 MDMin: 137 11:58:15 -1763.661521 0.0977 MDMin: 138 11:58:15 -1763.661514 0.1450 MDMin: 139 11:58:16 -1763.661507 0.1801 MDMin: 140 11:58:16 -1763.661502 0.1602 MDMin: 141 11:58:16 -1763.661496 0.1094 MDMin: 142 11:58:17 -1763.661491 0.0985 MDMin: 143 11:58:17 -1763.661483 0.1417 MDMin: 144 11:58:18 -1763.661475 0.1961 MDMin: 145 11:58:18 -1763.661469 0.2086 MDMin: 146 11:58:18 -1763.661462 0.1873 MDMin: 147 11:58:19 -1763.661455 0.2024 MDMin: 148 11:58:20 -1763.661447 0.3001 MDMin: 149 11:58:20 -1763.661437 0.4932 MDMin: 150 11:58:21 -1763.661427 0.8064 MDMin: 151 11:58:21 -1763.661416 1.2358 MDMin: 152 11:58:21 -1763.661406 1.3558 MDMin: 153 11:58:22 -1763.661400 0.4581 MDMin: 154 11:58:22 -1763.661393 0.2461 MDMin: 155 11:58:22 -1763.661378 0.5370 MDMin: 156 11:58:23 -1763.661366 0.7981 MDMin: 157 11:58:23 -1763.661357 0.5522 MDMin: 158 11:58:24 -1763.661348 0.3264 MDMin: 159 11:58:24 -1763.661340 0.1981 MDMin: 160 11:58:25 -1763.661329 0.1640 MDMin: 161 11:58:25 -1763.661316 0.2083 MDMin: 162 11:58:26 -1763.661303 0.2750 MDMin: 163 11:58:26 -1763.661292 0.2869 MDMin: 164 11:58:27 -1763.661282 0.2297 MDMin: 165 11:58:27 -1763.661272 0.1838 MDMin: 166 11:58:28 -1763.661261 0.1916 MDMin: 167 11:58:28 -1763.661247 0.2516 MDMin: 168 11:58:29 -1763.661234 0.3151 MDMin: 169 11:58:29 -1763.661222 0.3315 MDMin: 170 11:58:29 -1763.661211 0.2886 MDMin: 171 11:58:30 -1763.661200 0.2314 MDMin: 172 11:58:30 -1763.661189 0.1958 MDMin: 173 11:58:31 -1763.661176 0.2151 MDMin: 174 11:58:31 -1763.661162 0.2792 MDMin: 175 11:58:31 -1763.661148 0.3501 MDMin: 176 11:58:32 -1763.661135 0.3923 MDMin: 177 11:58:32 -1763.661122 0.3995 MDMin: 178 11:58:33 -1763.661110 0.4032 MDMin: 179 11:58:33 -1763.661097 0.4604 MDMin: 180 11:58:34 -1763.661082 0.6242 MDMin: 181 11:58:34 -1763.661066 0.9252 MDMin: 182 11:58:34 -1763.661050 1.3388 MDMin: 183 11:58:35 -1763.661034 1.6854 MDMin: 184 11:58:35 -1763.661021 1.5859 MDMin: 185 11:58:36 -1763.661009 1.0368 MDMin: 186 11:58:36 -1763.660998 0.7062 MDMin: 187 11:58:36 -1763.660986 0.4990 MDMin: 188 11:58:37 -1763.660974 0.3623 MDMin: 189 11:58:37 -1763.660962 0.3044 MDMin: 190 11:58:38 -1763.660948 0.3218 MDMin: 191 11:58:38 -1763.660934 0.3520 MDMin: 192 11:58:39 -1763.660921 0.3350 MDMin: 193 11:58:39 -1763.660909 0.2635 MDMin: 194 11:58:40 -1763.660897 0.1984 MDMin: 195 11:58:40 -1763.660885 0.1765 MDMin: 196 11:58:40 -1763.660870 0.2060 MDMin: 197 11:58:41 -1763.660855 0.2503 MDMin: 198 11:58:41 -1763.660842 0.2634 MDMin: 199 11:58:41 -1763.660829 0.2283 MDMin: 200 11:58:42 -1763.660817 0.1740 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1763.654265 Iterations: 18 Function evaluations: 36 Formation Energy: 1.1023244887262535 Migration Energy: 1.7034108489592654 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:58:43 -3051.704308 3.0202 MDMin: 1 11:58:43 -3051.889048 1.6745 MDMin: 2 11:58:44 -3052.124625 1.2548 MDMin: 3 11:58:44 -3052.155821 1.1690 MDMin: 4 11:58:45 -3052.162999 0.6058 MDMin: 5 11:58:45 -3052.178763 0.2353 MDMin: 6 11:58:46 -3052.188306 0.5068 MDMin: 7 11:58:46 -3052.191535 0.1846 MDMin: 8 11:58:47 -3052.197023 0.1361 MDMin: 9 11:58:47 -3052.202281 0.4576 MDMin: 10 11:58:48 -3052.203737 0.2274 MDMin: 11 11:58:48 -3052.204632 0.1342 MDMin: 12 11:58:49 -3052.207101 0.2188 MDMin: 13 11:58:49 -3052.210786 0.4141 MDMin: 14 11:58:49 -3052.215663 0.3886 MDMin: 15 11:58:50 -3052.216319 0.4000 MDMin: 16 11:58:50 -3052.216572 0.2034 MDMin: 17 11:58:51 -3052.217250 0.2100 MDMin: 18 11:58:51 -3052.217843 0.3102 MDMin: 19 11:58:52 -3052.218109 0.1496 MDMin: 20 11:58:52 -3052.218465 0.1152 MDMin: 21 11:58:52 -3052.218908 0.3306 MDMin: 22 11:58:53 -3052.219129 0.9581 MDMin: 23 11:58:53 -3052.219253 1.2334 MDMin: 24 11:58:54 -3052.219345 0.9403 MDMin: 25 11:58:54 -3052.219431 0.7063 MDMin: 26 11:58:55 -3052.219514 0.5451 MDMin: 27 11:58:55 -3052.219599 0.4827 MDMin: 28 11:58:56 -3052.219696 0.5885 MDMin: 29 11:58:56 -3052.219792 0.7606 MDMin: 30 11:58:57 -3052.219876 0.8351 MDMin: 31 11:58:57 -3052.219950 0.7334 MDMin: 32 11:58:58 -3052.220016 0.5638 MDMin: 33 11:58:58 -3052.220080 0.4397 MDMin: 34 11:58:59 -3052.220151 0.4620 MDMin: 35 11:58:59 -3052.220227 0.5909 MDMin: 36 11:59:00 -3052.220298 0.6978 MDMin: 37 11:59:00 -3052.220360 0.6782 MDMin: 38 11:59:01 -3052.220413 0.5329 MDMin: 39 11:59:01 -3052.220465 0.4149 MDMin: 40 11:59:02 -3052.220518 0.3747 MDMin: 41 11:59:02 -3052.220577 0.4353 MDMin: 42 11:59:02 -3052.220635 0.5308 MDMin: 43 11:59:03 -3052.220688 0.5710 MDMin: 44 11:59:03 -3052.220734 0.5133 MDMin: 45 11:59:04 -3052.220776 0.3983 MDMin: 46 11:59:04 -3052.220817 0.3111 MDMin: 47 11:59:05 -3052.220862 0.3208 MDMin: 48 11:59:05 -3052.220910 0.4068 MDMin: 49 11:59:05 -3052.220956 0.4878 MDMin: 50 11:59:05 -3052.220996 0.4911 MDMin: 51 11:59:06 -3052.221031 0.4059 MDMin: 52 11:59:06 -3052.221064 0.3146 MDMin: 53 11:59:07 -3052.221098 0.2686 MDMin: 54 11:59:07 -3052.221135 0.3027 MDMin: 55 11:59:08 -3052.221173 0.3792 MDMin: 56 11:59:08 -3052.221208 0.4287 MDMin: 57 11:59:09 -3052.221239 0.4069 MDMin: 58 11:59:09 -3052.221267 0.3275 MDMin: 59 11:59:09 -3052.221293 0.2590 MDMin: 60 11:59:09 -3052.221323 0.2754 MDMin: 61 11:59:10 -3052.221357 0.3874 MDMin: 62 11:59:10 -3052.221390 0.5676 MDMin: 63 11:59:11 -3052.221422 0.8033 MDMin: 64 11:59:11 -3052.221453 1.1280 MDMin: 65 11:59:11 -3052.221484 1.5450 MDMin: 66 11:59:12 -3052.221512 1.7584 MDMin: 67 11:59:12 -3052.221533 1.1770 MDMin: 68 11:59:13 -3052.221552 0.7884 MDMin: 69 11:59:13 -3052.221570 0.6371 MDMin: 70 11:59:13 -3052.221591 0.7629 MDMin: 71 11:59:14 -3052.221612 0.9079 MDMin: 72 11:59:15 -3052.221629 0.8468 MDMin: 73 11:59:15 -3052.221644 0.6231 MDMin: 74 11:59:15 -3052.221658 0.4699 MDMin: 75 11:59:16 -3052.221672 0.3835 MDMin: 76 11:59:16 -3052.221687 0.4104 MDMin: 77 11:59:17 -3052.221702 0.4878 MDMin: 78 11:59:17 -3052.221715 0.5192 MDMin: 79 11:59:17 -3052.221727 0.4554 MDMin: 80 11:59:18 -3052.221737 0.3481 MDMin: 81 11:59:18 -3052.221747 0.2675 MDMin: 82 11:59:18 -3052.221758 0.2618 MDMin: 83 11:59:18 -3052.221769 0.3198 MDMin: 84 11:59:19 -3052.221780 0.3783 MDMin: 85 11:59:19 -3052.221789 0.3790 MDMin: 86 11:59:19 -3052.221797 0.3124 MDMin: 87 11:59:20 -3052.221804 0.2392 MDMin: 88 11:59:20 -3052.221811 0.2044 MDMin: 89 11:59:20 -3052.221819 0.2336 MDMin: 90 11:59:21 -3052.221826 0.2934 MDMin: 91 11:59:21 -3052.221833 0.3279 MDMin: 92 11:59:21 -3052.221839 0.3041 MDMin: 93 11:59:22 -3052.221844 0.2363 MDMin: 94 11:59:22 -3052.221849 0.1797 MDMin: 95 11:59:22 -3052.221854 0.1850 MDMin: 96 11:59:22 -3052.221859 0.2412 MDMin: 97 11:59:22 -3052.221864 0.2950 MDMin: 98 11:59:23 -3052.221868 0.2975 MDMin: 99 11:59:24 -3052.221871 0.2426 MDMin: 100 11:59:24 -3052.221874 0.1819 MDMin: 101 11:59:24 -3052.221877 0.1627 MDMin: 102 11:59:25 -3052.221881 0.1995 MDMin: 103 11:59:25 -3052.221883 0.2545 MDMin: 104 11:59:26 -3052.221886 0.2759 MDMin: 105 11:59:26 -3052.221888 0.2419 MDMin: 106 11:59:26 -3052.221889 0.1788 MDMin: 107 11:59:26 -3052.221891 0.1453 MDMin: 108 11:59:27 -3052.221892 0.1723 MDMin: 109 11:59:27 -3052.221894 0.2291 MDMin: 110 11:59:27 -3052.221895 0.2601 MDMin: 111 11:59:28 -3052.221895 0.2338 MDMin: 112 11:59:28 -3052.221896 0.1706 MDMin: 113 11:59:28 -3052.221896 0.1312 MDMin: 114 11:59:29 -3052.221896 0.1548 MDMin: 115 11:59:29 -3052.221896 0.2123 MDMin: 116 11:59:29 -3052.221896 0.2449 MDMin: 117 11:59:30 -3052.221895 0.2181 MDMin: 118 11:59:30 -3052.221895 0.1537 MDMin: 119 11:59:30 -3052.221894 0.1178 MDMin: 120 11:59:31 -3052.221893 0.1468 MDMin: 121 11:59:31 -3052.221891 0.2053 MDMin: 122 11:59:31 -3052.221890 0.2307 MDMin: 123 11:59:32 -3052.221888 0.1935 MDMin: 124 11:59:32 -3052.221887 0.1321 MDMin: 125 11:59:33 -3052.221885 0.1108 MDMin: 126 11:59:33 -3052.221883 0.1487 MDMin: 127 11:59:33 -3052.221881 0.2013 MDMin: 128 11:59:34 -3052.221878 0.2088 MDMin: 129 11:59:34 -3052.221876 0.1589 MDMin: 130 11:59:35 -3052.221874 0.1049 MDMin: 131 11:59:35 -3052.221871 0.1122 MDMin: 132 11:59:36 -3052.221868 0.1648 MDMin: 133 11:59:36 -3052.221864 0.2015 MDMin: 134 11:59:36 -3052.221862 0.1767 MDMin: 135 11:59:37 -3052.221859 0.1152 MDMin: 136 11:59:37 -3052.221856 0.0948 MDMin: 137 11:59:38 -3052.221852 0.1350 MDMin: 138 11:59:38 -3052.221847 0.1867 MDMin: 139 11:59:38 -3052.221843 0.1857 MDMin: 140 11:59:39 -3052.221840 0.1305 MDMin: 141 11:59:39 -3052.221837 0.0942 MDMin: 142 11:59:39 -3052.221832 0.1248 MDMin: 143 11:59:39 -3052.221826 0.1856 MDMin: 144 11:59:40 -3052.221822 0.2074 MDMin: 145 11:59:40 -3052.221817 0.1721 MDMin: 146 11:59:41 -3052.221813 0.1478 MDMin: 147 11:59:41 -3052.221807 0.1976 MDMin: 148 11:59:41 -3052.221800 0.3147 MDMin: 149 11:59:42 -3052.221794 0.4757 MDMin: 150 11:59:42 -3052.221786 0.7109 MDMin: 151 11:59:43 -3052.221778 1.0976 MDMin: 152 11:59:43 -3052.221770 1.3783 MDMin: 153 11:59:43 -3052.221765 0.5535 MDMin: 154 11:59:43 -3052.221760 0.2847 MDMin: 155 11:59:44 -3052.221749 0.4638 MDMin: 156 11:59:44 -3052.221740 0.6476 MDMin: 157 11:59:44 -3052.221732 0.4909 MDMin: 158 11:59:45 -3052.221725 0.3685 MDMin: 159 11:59:45 -3052.221718 0.2865 MDMin: 160 11:59:45 -3052.221710 0.2284 MDMin: 161 11:59:46 -3052.221701 0.2628 MDMin: 162 11:59:46 -3052.221690 0.3510 MDMin: 163 11:59:46 -3052.221680 0.4037 MDMin: 164 11:59:47 -3052.221671 0.3669 MDMin: 165 11:59:47 -3052.221663 0.2863 MDMin: 166 11:59:47 -3052.221654 0.2253 MDMin: 167 11:59:47 -3052.221644 0.2039 MDMin: 168 11:59:48 -3052.221634 0.2342 MDMin: 169 11:59:48 -3052.221622 0.2852 MDMin: 170 11:59:48 -3052.221611 0.3121 MDMin: 171 11:59:48 -3052.221601 0.2908 MDMin: 172 11:59:49 -3052.221592 0.2340 MDMin: 173 11:59:49 -3052.221582 0.1873 MDMin: 174 11:59:49 -3052.221571 0.1856 MDMin: 175 11:59:50 -3052.221559 0.2289 MDMin: 176 11:59:50 -3052.221546 0.2846 MDMin: 177 11:59:50 -3052.221535 0.3143 MDMin: 178 11:59:51 -3052.221524 0.3014 MDMin: 179 11:59:51 -3052.221513 0.2622 MDMin: 180 11:59:51 -3052.221503 0.2383 MDMin: 181 11:59:52 -3052.221491 0.2675 MDMin: 182 11:59:52 -3052.221477 0.3569 MDMin: 183 11:59:53 -3052.221463 0.4899 MDMin: 184 11:59:53 -3052.221450 0.6478 MDMin: 185 11:59:53 -3052.221437 0.8370 MDMin: 186 11:59:54 -3052.221423 1.0940 MDMin: 187 11:59:54 -3052.221409 1.4198 MDMin: 188 11:59:54 -3052.221395 1.6302 MDMin: 189 11:59:55 -3052.221383 1.3424 MDMin: 190 11:59:55 -3052.221372 0.8955 MDMin: 191 11:59:55 -3052.221362 0.6203 MDMin: 192 11:59:56 -3052.221351 0.4434 MDMin: 193 11:59:56 -3052.221340 0.3246 MDMin: 194 11:59:56 -3052.221328 0.2915 MDMin: 195 11:59:57 -3052.221315 0.3212 MDMin: 196 11:59:57 -3052.221302 0.3453 MDMin: 197 11:59:57 -3052.221290 0.3138 MDMin: 198 11:59:58 -3052.221279 0.2351 MDMin: 199 11:59:58 -3052.221268 0.1775 MDMin: 200 11:59:58 -3052.221256 0.1736 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3052.215026 Iterations: 18 Function evaluations: 36 Formation Energy: 1.102170770945122 Migration Energy: 1.7028036183946824 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.698423715686431, 1.1026634529164312] [5, 1.7034108489592654, 1.1023244887262535] [6, 1.7028036183946824, 1.102170770945122] [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: [1.698423715686431, 1.7034108489592654] Fitting Results: (array([ 1.70864325, -0.65405027]), 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: [1.7034108489592654, 1.7028036183946824] Fitting Results: (array([1.70196951, 0.18016731]), 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: [1.698423715686431, 1.7034108489592654, 1.7028036183946824] Fitting Results: (array([ 1.70570807, -0.44191046]), array([2.41396409e-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: [1.1026634529164312, 1.1023244887262535] 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: [1.1023244887262535, 1.102170770945122] Fitting Results: (array([1.10195962, 0.04560857]), 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: [1.1026634529164312, 1.1023244887262535, 1.102170770945122] Fitting Results: (array([1.10196479, 0.04474784]), array([4.62140157e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.701969510476299, 0.0037385559758622566] Vacancy Formation Energy: [1.1019596201468649, 5.172795844110567e-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" 1.701969510476299 "source-unit" "eV" "source-std-uncert-value" 0.0037385559758622566 } "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" 1.1019596201468649 "source-unit" "eV" "source-std-uncert-value" 5.172795844110567e-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" -14.160000000234081 "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" ] } } ]