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_KimSeolJi_2017_PtCu__MO_070797404269_002 fcc [3.917371600866318] 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 11:54:30 -1465.945263 3.4005 MDMin: 1 11:54:30 -1466.739393 2.1949 MDMin: 2 11:54:31 -1467.345894 0.6073 MDMin: 3 11:54:31 -1467.417571 0.5889 MDMin: 4 11:54:32 -1467.459478 1.7947 MDMin: 5 11:54:33 -1467.471961 1.0900 MDMin: 6 11:54:33 -1467.479713 0.3450 MDMin: 7 11:54:34 -1467.488316 0.3212 MDMin: 8 11:54:34 -1467.496059 0.2951 MDMin: 9 11:54:36 -1467.501648 0.2726 MDMin: 10 11:54:37 -1467.506534 0.2476 MDMin: 11 11:54:38 -1467.511883 0.2564 MDMin: 12 11:54:40 -1467.516922 0.2508 MDMin: 13 11:54:41 -1467.520812 0.2674 MDMin: 14 11:54:42 -1467.524179 0.2622 MDMin: 15 11:54:43 -1467.527571 0.2744 MDMin: 16 11:54:43 -1467.530405 0.4151 MDMin: 17 11:54:45 -1467.532419 0.2868 MDMin: 18 11:54:46 -1467.534317 0.2352 MDMin: 19 11:54:46 -1467.536700 0.2386 MDMin: 20 11:54:47 -1467.539059 0.2859 MDMin: 21 11:54:48 -1467.540875 0.1842 MDMin: 22 11:54:49 -1467.542744 0.1412 MDMin: 23 11:54:50 -1467.545167 0.1624 MDMin: 24 11:54:51 -1467.547535 0.2012 MDMin: 25 11:54:52 -1467.549306 0.1191 MDMin: 26 11:54:52 -1467.551230 0.1044 MDMin: 27 11:54:52 -1467.553748 0.1188 MDMin: 28 11:54:53 -1467.556176 0.1635 MDMin: 29 11:54:54 -1467.557964 0.1002 MDMin: 30 11:54:55 -1467.559935 0.1008 MDMin: 31 11:54:57 -1467.562500 0.1011 MDMin: 32 11:54:58 -1467.564952 0.1410 MDMin: 33 11:54:59 -1467.566716 0.1003 MDMin: 34 11:54:59 -1467.568582 0.0991 MDMin: 35 11:55:00 -1467.570942 0.0969 MDMin: 36 11:55:01 -1467.573159 0.1263 MDMin: 37 11:55:02 -1467.574684 0.0918 MDMin: 38 11:55:03 -1467.576154 0.0887 MDMin: 39 11:55:04 -1467.577928 0.0841 MDMin: 40 11:55:04 -1467.579547 0.1142 MDMin: 41 11:55:05 -1467.580596 0.0747 MDMin: 42 11:55:06 -1467.581496 0.0687 MDMin: 43 11:55:06 -1467.582537 0.0747 MDMin: 44 11:55:06 -1467.583476 0.1045 MDMin: 45 11:55:07 -1467.584069 0.0867 MDMin: 46 11:55:08 -1467.584521 0.0914 MDMin: 47 11:55:08 -1467.585030 0.0976 MDMin: 48 11:55:09 -1467.585508 0.1046 MDMin: 49 11:55:10 -1467.585822 0.1099 MDMin: 50 11:55:10 -1467.586039 0.1140 MDMin: 51 11:55:11 -1467.586279 0.1188 MDMin: 52 11:55:12 -1467.586519 0.1237 MDMin: 53 11:55:13 -1467.586691 0.1271 MDMin: 54 11:55:14 -1467.586805 0.1291 MDMin: 55 11:55:15 -1467.586925 0.1307 MDMin: 56 11:55:16 -1467.587053 0.1315 MDMin: 57 11:55:16 -1467.587153 0.1311 MDMin: 58 11:55:17 -1467.587219 0.1301 MDMin: 59 11:55:18 -1467.587285 0.1283 MDMin: 60 11:55:19 -1467.587360 0.1251 MDMin: 61 11:55:19 -1467.587423 0.1212 MDMin: 62 11:55:21 -1467.587464 0.1178 MDMin: 63 11:55:22 -1467.587505 0.1138 MDMin: 64 11:55:22 -1467.587554 0.1083 MDMin: 65 11:55:23 -1467.587598 0.1025 MDMin: 66 11:55:24 -1467.587627 0.0982 MDMin: 67 11:55:24 -1467.587656 0.0937 MDMin: 68 11:55:25 -1467.587692 0.0877 MDMin: 69 11:55:26 -1467.587727 0.0816 MDMin: 70 11:55:27 -1467.587751 0.0774 MDMin: 71 11:55:27 -1467.587774 0.0734 MDMin: 72 11:55:28 -1467.587805 0.0680 MDMin: 73 11:55:28 -1467.587838 0.0629 MDMin: 74 11:55:29 -1467.587860 0.0590 MDMin: 75 11:55:30 -1467.587880 0.0558 MDMin: 76 11:55:31 -1467.587910 0.0514 MDMin: 77 11:55:31 -1467.587944 0.0499 MDMin: 78 11:55:32 -1467.587966 0.0438 MDMin: 79 11:55:32 -1467.587984 0.0417 MDMin: 80 11:55:32 -1467.588013 0.0383 MDMin: 81 11:55:33 -1467.588052 0.0362 MDMin: 82 11:55:34 -1467.587554 0.0821 MDMin: 83 11:55:35 -1467.587399 0.0811 MDMin: 84 11:55:36 -1467.587014 0.0728 MDMin: 85 11:55:37 -1467.586234 0.0560 MDMin: 86 11:55:38 -1467.585222 0.0652 MDMin: 87 11:55:39 -1467.584737 0.0406 MDMin: 88 11:55:40 -1467.584100 0.0375 MDMin: 89 11:55:40 -1467.583165 0.0422 MDMin: 90 11:55:41 -1467.582249 0.0654 MDMin: 91 11:55:42 -1467.581684 0.0601 MDMin: 92 11:55:42 -1467.581146 0.0699 MDMin: 93 11:55:43 -1467.580420 0.0858 MDMin: 94 11:55:44 -1467.579640 0.1072 MDMin: 95 11:55:44 -1467.579045 0.1267 MDMin: 96 11:55:44 -1467.578612 0.1426 MDMin: 97 11:55:45 -1467.578134 0.1610 MDMin: 98 11:55:46 -1467.577597 0.1821 MDMin: 99 11:55:46 -1467.577121 0.1998 MDMin: 100 11:55:47 -1467.576773 0.2111 MDMin: 101 11:55:48 -1467.576457 0.2193 MDMin: 102 11:55:48 -1467.576110 0.2253 MDMin: 103 11:55:49 -1467.575779 0.2271 MDMin: 104 11:55:50 -1467.575526 0.2253 MDMin: 105 11:55:50 -1467.575320 0.2215 MDMin: 106 11:55:51 -1467.575103 0.2151 MDMin: 107 11:55:52 -1467.574891 0.2061 MDMin: 108 11:55:52 -1467.574728 0.1971 MDMin: 109 11:55:54 -1467.574605 0.1889 MDMin: 110 11:55:54 -1467.574480 0.1791 MDMin: 111 11:55:55 -1467.574360 0.1678 MDMin: 112 11:55:56 -1467.574273 0.1580 MDMin: 113 11:55:56 -1467.574213 0.1499 MDMin: 114 11:55:57 -1467.574156 0.1407 MDMin: 115 11:55:58 -1467.574109 0.1304 MDMin: 116 11:55:59 -1467.574082 0.1219 MDMin: 117 11:56:00 -1467.574071 0.1154 MDMin: 118 11:56:01 -1467.574069 0.1076 MDMin: 119 11:56:01 -1467.574082 0.0989 MDMin: 120 11:56:02 -1467.574107 0.0921 MDMin: 121 11:56:03 -1467.574133 0.0872 MDMin: 122 11:56:04 -1467.574179 0.0809 MDMin: 123 11:56:04 -1467.574253 0.0735 MDMin: 124 11:56:06 -1467.574322 0.0683 MDMin: 125 11:56:06 -1467.574377 0.0648 MDMin: 126 11:56:07 -1467.574472 0.0597 MDMin: 127 11:56:07 -1467.574617 0.0543 MDMin: 128 11:56:08 -1467.574736 0.0561 MDMin: 129 11:56:09 -1467.574811 0.0471 MDMin: 130 11:56:09 -1467.574963 0.0430 MDMin: 131 11:56:09 -1467.575218 0.0374 MDMin: 132 11:56:10 -1467.575457 0.0645 MDMin: 133 11:56:11 -1467.575552 0.0319 MDMin: 134 11:56:12 -1467.575781 0.0294 MDMin: 135 11:56:13 -1467.576192 0.0297 MDMin: 136 11:56:13 -1467.574958 0.1310 MDMin: 137 11:56:14 -1467.574746 0.1246 MDMin: 138 11:56:15 -1467.574494 0.1180 MDMin: 139 11:56:16 -1467.574235 0.1116 MDMin: 140 11:56:17 -1467.574016 0.1059 MDMin: 141 11:56:17 -1467.573828 0.1004 MDMin: 142 11:56:18 -1467.573661 0.0943 MDMin: 143 11:56:19 -1467.573536 0.1022 MDMin: 144 11:56:19 -1467.573471 0.1211 MDMin: 145 11:56:20 -1467.573458 0.1408 MDMin: 146 11:56:21 -1467.573496 0.1547 MDMin: 147 11:56:22 -1467.573588 0.1617 MDMin: 148 11:56:23 -1467.573726 0.1637 MDMin: 149 11:56:23 -1467.573896 0.1622 MDMin: 150 11:56:24 -1467.574109 0.1575 MDMin: 151 11:56:24 -1467.574383 0.1489 MDMin: 152 11:56:26 -1467.574698 0.1374 MDMin: 153 11:56:26 -1467.575021 0.1251 MDMin: 154 11:56:27 -1467.575378 0.1120 MDMin: 155 11:56:28 -1467.575806 0.0973 MDMin: 156 11:56:29 -1467.576280 0.0831 MDMin: 157 11:56:30 -1467.576741 0.0714 MDMin: 158 11:56:30 -1467.577227 0.0609 MDMin: 159 11:56:31 -1467.577808 0.0517 MDMin: 160 11:56:32 -1467.578456 0.0511 MDMin: 161 11:56:33 -1467.579075 0.0531 MDMin: 162 11:56:34 -1467.579706 0.0459 MDMin: 163 11:56:34 -1467.580464 0.0495 MDMin: 164 11:56:35 -1467.581334 0.0575 MDMin: 165 11:56:36 -1467.582180 0.0584 MDMin: 166 11:56:37 -1467.583020 0.0628 MDMin: 167 11:56:38 -1467.584029 0.0692 MDMin: 168 11:56:38 -1467.585246 0.0781 MDMin: 169 11:56:39 -1467.586530 0.0878 MDMin: 170 11:56:39 -1467.587849 0.0978 MDMin: 171 11:56:40 -1467.589438 0.1098 MDMin: 172 11:56:41 -1467.591464 0.1246 MDMin: 173 11:56:41 -1467.593829 0.1409 MDMin: 174 11:56:42 -1467.596390 0.1562 MDMin: 175 11:56:42 -1467.599215 0.1671 MDMin: 176 11:56:43 -1467.602352 0.1756 MDMin: 177 11:56:43 -1467.605645 0.1805 MDMin: 178 11:56:44 -1467.608763 0.1808 MDMin: 179 11:56:45 -1467.611725 0.1770 MDMin: 180 11:56:45 -1467.614695 0.1683 MDMin: 181 11:56:45 -1467.617469 0.1552 MDMin: 182 11:56:46 -1467.619726 0.1402 MDMin: 183 11:56:46 -1467.621545 0.1249 MDMin: 184 11:56:46 -1467.623164 0.1082 MDMin: 185 11:56:47 -1467.624538 0.0915 MDMin: 186 11:56:48 -1467.625552 0.0776 MDMin: 187 11:56:49 -1467.626325 0.0661 MDMin: 188 11:56:49 -1467.627024 0.0550 MDMin: 189 11:56:50 -1467.627630 0.0563 MDMin: 190 11:56:50 -1467.628077 0.0498 MDMin: 191 11:56:51 -1467.628425 0.0368 MDMin: 192 11:56:52 -1467.628767 0.0363 MDMin: 193 11:56:53 -1467.629083 0.0423 MDMin: 194 11:56:53 -1467.629321 0.0381 MDMin: 195 11:56:54 -1467.629507 0.0264 MDMin: 196 11:56:55 -1467.629703 0.0264 MDMin: 197 11:56:55 -1467.629898 0.0332 MDMin: 198 11:56:56 -1467.630045 0.0316 MDMin: 199 11:56:57 -1467.630157 0.0200 MDMin: 200 11:56:58 -1467.630281 0.0197 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1467.733998 Iterations: 15 Function evaluations: 30 Formation Energy: 1.812937640446762 Migration Energy: 1.803064855889943 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:56:59 -2873.825482 3.3999 MDMin: 1 11:57:00 -2874.619350 2.1941 MDMin: 2 11:57:01 -2875.225355 0.6085 MDMin: 3 11:57:02 -2875.296982 0.5864 MDMin: 4 11:57:03 -2875.338778 1.7904 MDMin: 5 11:57:04 -2875.351181 1.0863 MDMin: 6 11:57:05 -2875.358849 0.3437 MDMin: 7 11:57:06 -2875.367321 0.3195 MDMin: 8 11:57:06 -2875.374882 0.2943 MDMin: 9 11:57:06 -2875.380280 0.2693 MDMin: 10 11:57:07 -2875.384980 0.2532 MDMin: 11 11:57:07 -2875.390122 0.2592 MDMin: 12 11:57:08 -2875.394948 0.2493 MDMin: 13 11:57:08 -2875.398667 0.2659 MDMin: 14 11:57:09 -2875.401894 0.2563 MDMin: 15 11:57:09 -2875.405145 0.2779 MDMin: 16 11:57:10 -2875.407859 0.4151 MDMin: 17 11:57:11 -2875.409808 0.2834 MDMin: 18 11:57:11 -2875.411669 0.2358 MDMin: 19 11:57:12 -2875.414008 0.2400 MDMin: 20 11:57:12 -2875.416321 0.2863 MDMin: 21 11:57:13 -2875.418121 0.1852 MDMin: 22 11:57:14 -2875.419984 0.1449 MDMin: 23 11:57:14 -2875.422382 0.1653 MDMin: 24 11:57:15 -2875.424729 0.2044 MDMin: 25 11:57:15 -2875.426516 0.1236 MDMin: 26 11:57:15 -2875.428447 0.1094 MDMin: 27 11:57:15 -2875.430946 0.1238 MDMin: 28 11:57:16 -2875.433368 0.1680 MDMin: 29 11:57:17 -2875.435190 0.0967 MDMin: 30 11:57:17 -2875.437175 0.0971 MDMin: 31 11:57:18 -2875.439731 0.1036 MDMin: 32 11:57:19 -2875.442200 0.1452 MDMin: 33 11:57:20 -2875.444025 0.0971 MDMin: 34 11:57:21 -2875.445939 0.0963 MDMin: 35 11:57:22 -2875.448349 0.0945 MDMin: 36 11:57:23 -2875.450655 0.1293 MDMin: 37 11:57:24 -2875.452296 0.0901 MDMin: 38 11:57:24 -2875.453886 0.0876 MDMin: 39 11:57:25 -2875.455817 0.0837 MDMin: 40 11:57:25 -2875.457627 0.1156 MDMin: 41 11:57:26 -2875.458848 0.0763 MDMin: 42 11:57:27 -2875.459920 0.0700 MDMin: 43 11:57:28 -2875.461185 0.0654 MDMin: 44 11:57:28 -2875.462365 0.1031 MDMin: 45 11:57:29 -2875.463135 0.0743 MDMin: 46 11:57:29 -2875.463751 0.0742 MDMin: 47 11:57:30 -2875.464477 0.0788 MDMin: 48 11:57:31 -2875.465184 0.0932 MDMin: 49 11:57:32 -2875.465658 0.0875 MDMin: 50 11:57:33 -2875.466008 0.0905 MDMin: 51 11:57:33 -2875.466425 0.0942 MDMin: 52 11:57:34 -2875.466865 0.0982 MDMin: 53 11:57:35 -2875.467183 0.1011 MDMin: 54 11:57:35 -2875.467404 0.1030 MDMin: 55 11:57:36 -2875.467665 0.1050 MDMin: 56 11:57:37 -2875.467963 0.1068 MDMin: 57 11:57:37 -2875.468200 0.1078 MDMin: 58 11:57:38 -2875.468360 0.1081 MDMin: 59 11:57:39 -2875.468543 0.1081 MDMin: 60 11:57:40 -2875.468764 0.1074 MDMin: 61 11:57:40 -2875.468960 0.1062 MDMin: 62 11:57:41 -2875.469096 0.1049 MDMin: 63 11:57:42 -2875.469243 0.1032 MDMin: 64 11:57:43 -2875.469434 0.1005 MDMin: 65 11:57:44 -2875.469625 0.0973 MDMin: 66 11:57:45 -2875.469767 0.0948 MDMin: 67 11:57:46 -2875.469915 0.0921 MDMin: 68 11:57:46 -2875.470123 0.0883 MDMin: 69 11:57:47 -2875.470366 0.0840 MDMin: 70 11:57:48 -2875.470567 0.0808 MDMin: 71 11:57:49 -2875.470769 0.0779 MDMin: 72 11:57:50 -2875.471077 0.0739 MDMin: 73 11:57:51 -2875.471497 0.0713 MDMin: 74 11:57:51 -2875.471891 0.0658 MDMin: 75 11:57:52 -2875.472258 0.0685 MDMin: 76 11:57:53 -2875.472839 0.0765 MDMin: 77 11:57:54 -2875.472899 0.0759 MDMin: 78 11:57:54 -2875.472660 0.0741 MDMin: 79 11:57:55 -2875.472402 0.0679 MDMin: 80 11:57:55 -2875.472023 0.0678 MDMin: 81 11:57:55 -2875.471568 0.0800 MDMin: 82 11:57:56 -2875.471029 0.0901 MDMin: 83 11:57:56 -2875.470404 0.0984 MDMin: 84 11:57:56 -2875.469714 0.1047 MDMin: 85 11:57:57 -2875.469009 0.1085 MDMin: 86 11:57:58 -2875.468304 0.1103 MDMin: 87 11:57:58 -2875.467583 0.1103 MDMin: 88 11:57:59 -2875.466861 0.1086 MDMin: 89 11:57:59 -2875.466175 0.1057 MDMin: 90 11:58:00 -2875.465532 0.1020 MDMin: 91 11:58:01 -2875.464902 0.0976 MDMin: 92 11:58:02 -2875.464280 0.0928 MDMin: 93 11:58:03 -2875.463690 0.0879 MDMin: 94 11:58:03 -2875.463142 0.0947 MDMin: 95 11:58:04 -2875.462612 0.1026 MDMin: 96 11:58:04 -2875.462089 0.1121 MDMin: 97 11:58:05 -2875.461591 0.1234 MDMin: 98 11:58:05 -2875.461131 0.1361 MDMin: 99 11:58:06 -2875.460695 0.1505 MDMin: 100 11:58:07 -2875.460270 0.1666 MDMin: 101 11:58:08 -2875.459865 0.1832 MDMin: 102 11:58:08 -2875.459493 0.1979 MDMin: 103 11:58:09 -2875.459153 0.2090 MDMin: 104 11:58:10 -2875.458840 0.2153 MDMin: 105 11:58:10 -2875.458549 0.2165 MDMin: 106 11:58:11 -2875.458278 0.2130 MDMin: 107 11:58:12 -2875.458028 0.2059 MDMin: 108 11:58:12 -2875.457801 0.1964 MDMin: 109 11:58:13 -2875.457593 0.1854 MDMin: 110 11:58:14 -2875.457402 0.1735 MDMin: 111 11:58:14 -2875.457228 0.1614 MDMin: 112 11:58:15 -2875.457074 0.1496 MDMin: 113 11:58:15 -2875.456936 0.1382 MDMin: 114 11:58:15 -2875.456814 0.1272 MDMin: 115 11:58:16 -2875.456706 0.1167 MDMin: 116 11:58:16 -2875.456614 0.1071 MDMin: 117 11:58:16 -2875.456538 0.0981 MDMin: 118 11:58:17 -2875.456474 0.0897 MDMin: 119 11:58:17 -2875.456423 0.0819 MDMin: 120 11:58:17 -2875.456386 0.0747 MDMin: 121 11:58:18 -2875.456361 0.0682 MDMin: 122 11:58:18 -2875.456348 0.0622 MDMin: 123 11:58:18 -2875.456347 0.0566 MDMin: 124 11:58:19 -2875.456357 0.0515 MDMin: 125 11:58:20 -2875.456378 0.0469 MDMin: 126 11:58:21 -2875.456410 0.0452 MDMin: 127 11:58:21 -2875.456453 0.0443 MDMin: 128 11:58:22 -2875.456508 0.0434 MDMin: 129 11:58:22 -2875.456572 0.0427 MDMin: 130 11:58:23 -2875.456647 0.0419 MDMin: 131 11:58:23 -2875.456734 0.0412 MDMin: 132 11:58:24 -2875.456835 0.0405 MDMin: 133 11:58:24 -2875.456946 0.0399 MDMin: 134 11:58:25 -2875.457068 0.0393 MDMin: 135 11:58:25 -2875.457208 0.0387 MDMin: 136 11:58:26 -2875.457365 0.0382 MDMin: 137 11:58:26 -2875.457539 0.0378 MDMin: 138 11:58:26 -2875.457729 0.0374 MDMin: 139 11:58:27 -2875.457945 0.0370 MDMin: 140 11:58:27 -2875.458194 0.0367 MDMin: 141 11:58:28 -2875.458477 0.0385 MDMin: 142 11:58:28 -2875.458797 0.0426 MDMin: 143 11:58:29 -2875.459169 0.0474 MDMin: 144 11:58:29 -2875.459614 0.0532 MDMin: 145 11:58:30 -2875.460153 0.0603 MDMin: 146 11:58:31 -2875.460803 0.0687 MDMin: 147 11:58:31 -2875.461602 0.0788 MDMin: 148 11:58:32 -2875.462616 0.0912 MDMin: 149 11:58:32 -2875.463935 0.1063 MDMin: 150 11:58:33 -2875.465662 0.1243 MDMin: 151 11:58:33 -2875.467916 0.1450 MDMin: 152 11:58:33 -2875.470857 0.1675 MDMin: 153 11:58:34 -2875.474654 0.1898 MDMin: 154 11:58:34 -2875.479363 0.2082 MDMin: 155 11:58:35 -2875.484770 0.2176 MDMin: 156 11:58:35 -2875.490335 0.2101 MDMin: 157 11:58:36 -2875.495061 0.1862 MDMin: 158 11:58:36 -2875.498634 0.1572 MDMin: 159 11:58:37 -2875.501269 0.1283 MDMin: 160 11:58:37 -2875.503204 0.1350 MDMin: 161 11:58:38 -2875.504610 0.1467 MDMin: 162 11:58:38 -2875.505625 0.1558 MDMin: 163 11:58:39 -2875.506376 0.1603 MDMin: 164 11:58:39 -2875.506953 0.1583 MDMin: 165 11:58:40 -2875.507410 0.1506 MDMin: 166 11:58:40 -2875.507775 0.1579 MDMin: 167 11:58:41 -2875.508074 0.1615 MDMin: 168 11:58:41 -2875.508326 0.1620 MDMin: 169 11:58:42 -2875.508546 0.1601 MDMin: 170 11:58:42 -2875.508737 0.1562 MDMin: 171 11:58:43 -2875.508904 0.1512 MDMin: 172 11:58:43 -2875.509052 0.1452 MDMin: 173 11:58:44 -2875.509185 0.1386 MDMin: 174 11:58:44 -2875.509306 0.1316 MDMin: 175 11:58:45 -2875.509414 0.1243 MDMin: 176 11:58:45 -2875.509511 0.1172 MDMin: 177 11:58:46 -2875.509600 0.1100 MDMin: 178 11:58:47 -2875.509682 0.1028 MDMin: 179 11:58:47 -2875.509757 0.0959 MDMin: 180 11:58:47 -2875.509824 0.0893 MDMin: 181 11:58:48 -2875.509886 0.0830 MDMin: 182 11:58:48 -2875.509944 0.0769 MDMin: 183 11:58:49 -2875.509997 0.0711 MDMin: 184 11:58:49 -2875.510045 0.0658 MDMin: 185 11:58:49 -2875.510090 0.0608 MDMin: 186 11:58:50 -2875.510131 0.0560 MDMin: 187 11:58:50 -2875.510170 0.0515 MDMin: 188 11:58:51 -2875.510204 0.0474 MDMin: 189 11:58:51 -2875.510236 0.0436 MDMin: 190 11:58:51 -2875.510266 0.0400 MDMin: 191 11:58:51 -2875.510294 0.0367 MDMin: 192 11:58:52 -2875.510319 0.0337 MDMin: 193 11:58:52 -2875.510342 0.0324 MDMin: 194 11:58:52 -2875.510364 0.0319 MDMin: 195 11:58:53 -2875.510384 0.0313 MDMin: 196 11:58:53 -2875.510403 0.0308 MDMin: 197 11:58:54 -2875.510419 0.0303 MDMin: 198 11:58:54 -2875.510434 0.0298 MDMin: 199 11:58:55 -2875.510449 0.0293 MDMin: 200 11:58:55 -2875.510462 0.0289 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2875.505463 Iterations: 18 Function evaluations: 36 Formation Energy: 1.8121442271431079 Migration Energy: 1.9123929517159013 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:58:56 -4974.101011 3.4060 MDMin: 1 11:58:57 -4974.897311 2.1962 MDMin: 2 11:58:57 -4975.504150 0.6288 MDMin: 3 11:58:58 -4975.575874 0.5812 MDMin: 4 11:58:58 -4975.618060 1.7767 MDMin: 5 11:58:58 -4975.630649 1.0909 MDMin: 6 11:58:59 -4975.638309 0.3422 MDMin: 7 11:58:59 -4975.646908 0.3189 MDMin: 8 11:58:59 -4975.654584 0.2982 MDMin: 9 11:59:00 -4975.659982 0.2704 MDMin: 10 11:59:00 -4975.664676 0.2542 MDMin: 11 11:59:01 -4975.669858 0.2608 MDMin: 12 11:59:01 -4975.674708 0.2510 MDMin: 13 11:59:01 -4975.678386 0.2682 MDMin: 14 11:59:02 -4975.681560 0.2582 MDMin: 15 11:59:02 -4975.684778 0.2800 MDMin: 16 11:59:03 -4975.687450 0.4175 MDMin: 17 11:59:03 -4975.689345 0.2804 MDMin: 18 11:59:04 -4975.691158 0.2310 MDMin: 19 11:59:04 -4975.693464 0.2389 MDMin: 20 11:59:05 -4975.695732 0.2861 MDMin: 21 11:59:05 -4975.697470 0.1819 MDMin: 22 11:59:06 -4975.699281 0.1411 MDMin: 23 11:59:06 -4975.701640 0.1639 MDMin: 24 11:59:07 -4975.703938 0.2043 MDMin: 25 11:59:07 -4975.705660 0.1204 MDMin: 26 11:59:07 -4975.707540 0.1066 MDMin: 27 11:59:08 -4975.710002 0.1227 MDMin: 28 11:59:08 -4975.712376 0.1682 MDMin: 29 11:59:09 -4975.714135 0.0963 MDMin: 30 11:59:09 -4975.716073 0.0968 MDMin: 31 11:59:10 -4975.718591 0.1030 MDMin: 32 11:59:10 -4975.721013 0.1458 MDMin: 33 11:59:10 -4975.722780 0.0965 MDMin: 34 11:59:11 -4975.724646 0.0956 MDMin: 35 11:59:11 -4975.727018 0.0937 MDMin: 36 11:59:11 -4975.729280 0.1300 MDMin: 37 11:59:12 -4975.730871 0.0892 MDMin: 38 11:59:12 -4975.732422 0.0867 MDMin: 39 11:59:13 -4975.734324 0.0828 MDMin: 40 11:59:13 -4975.736107 0.1160 MDMin: 41 11:59:13 -4975.737298 0.0753 MDMin: 42 11:59:14 -4975.738353 0.0692 MDMin: 43 11:59:14 -4975.739615 0.0649 MDMin: 44 11:59:15 -4975.740797 0.1029 MDMin: 45 11:59:15 -4975.741562 0.0726 MDMin: 46 11:59:15 -4975.742183 0.0745 MDMin: 47 11:59:16 -4975.742932 0.0784 MDMin: 48 11:59:16 -4975.743668 0.0919 MDMin: 49 11:59:17 -4975.744156 0.0857 MDMin: 50 11:59:17 -4975.744521 0.0881 MDMin: 51 11:59:17 -4975.744974 0.0910 MDMin: 52 11:59:17 -4975.745459 0.0941 MDMin: 53 11:59:18 -4975.745804 0.0961 MDMin: 54 11:59:18 -4975.746041 0.0973 MDMin: 55 11:59:18 -4975.746340 0.0987 MDMin: 56 11:59:19 -4975.746687 0.0998 MDMin: 57 11:59:19 -4975.746953 0.1003 MDMin: 58 11:59:19 -4975.747125 0.1003 MDMin: 59 11:59:20 -4975.747336 0.1001 MDMin: 60 11:59:20 -4975.747596 0.0992 MDMin: 61 11:59:21 -4975.747811 0.0980 MDMin: 62 11:59:21 -4975.747946 0.0969 MDMin: 63 11:59:22 -4975.748102 0.0954 MDMin: 64 11:59:22 -4975.748300 0.0930 MDMin: 65 11:59:22 -4975.748477 0.0905 MDMin: 66 11:59:23 -4975.748589 0.0886 MDMin: 67 11:59:23 -4975.748706 0.0864 MDMin: 68 11:59:23 -4975.748858 0.0833 MDMin: 69 11:59:24 -4975.749007 0.0799 MDMin: 70 11:59:24 -4975.749105 0.0774 MDMin: 71 11:59:24 -4975.749194 0.0751 MDMin: 72 11:59:25 -4975.749313 0.0718 MDMin: 73 11:59:25 -4975.749440 0.0681 MDMin: 74 11:59:25 -4975.749530 0.0653 MDMin: 75 11:59:26 -4975.749598 0.0632 MDMin: 76 11:59:26 -4975.748680 0.0719 MDMin: 77 11:59:26 -4975.748494 0.0706 MDMin: 78 11:59:27 -4975.748257 0.0604 MDMin: 79 11:59:27 -4975.747916 0.0690 MDMin: 80 11:59:27 -4975.747645 0.0491 MDMin: 81 11:59:28 -4975.747268 0.0449 MDMin: 82 11:59:28 -4975.746724 0.0577 MDMin: 83 11:59:29 -4975.746180 0.0757 MDMin: 84 11:59:29 -4975.745804 0.0662 MDMin: 85 11:59:29 -4975.745394 0.0710 MDMin: 86 11:59:30 -4975.744848 0.0770 MDMin: 87 11:59:30 -4975.744294 0.0824 MDMin: 88 11:59:30 -4975.743891 0.0855 MDMin: 89 11:59:31 -4975.743521 0.0877 MDMin: 90 11:59:31 -4975.743051 0.0896 MDMin: 91 11:59:31 -4975.742545 0.0989 MDMin: 92 11:59:32 -4975.742148 0.1121 MDMin: 93 11:59:32 -4975.741832 0.1239 MDMin: 94 11:59:32 -4975.741459 0.1392 MDMin: 95 11:59:33 -4975.741039 0.1577 MDMin: 96 11:59:33 -4975.740682 0.1743 MDMin: 97 11:59:33 -4975.740413 0.1868 MDMin: 98 11:59:34 -4975.740126 0.1992 MDMin: 99 11:59:34 -4975.739796 0.2112 MDMin: 100 11:59:34 -4975.739497 0.2186 MDMin: 101 11:59:35 -4975.739274 0.2213 MDMin: 102 11:59:35 -4975.739057 0.2213 MDMin: 103 11:59:35 -4975.738807 0.2178 MDMin: 104 11:59:36 -4975.738569 0.2110 MDMin: 105 11:59:36 -4975.738392 0.2038 MDMin: 106 11:59:36 -4975.738231 0.1959 MDMin: 107 11:59:37 -4975.738046 0.1852 MDMin: 108 11:59:37 -4975.737864 0.1732 MDMin: 109 11:59:37 -4975.737730 0.1636 MDMin: 110 11:59:37 -4975.737617 0.1549 MDMin: 111 11:59:38 -4975.737484 0.1442 MDMin: 112 11:59:38 -4975.737351 0.1327 MDMin: 113 11:59:39 -4975.737256 0.1241 MDMin: 114 11:59:39 -4975.737182 0.1171 MDMin: 115 11:59:39 -4975.737092 0.1083 MDMin: 116 11:59:39 -4975.737000 0.0987 MDMin: 117 11:59:40 -4975.736939 0.0919 MDMin: 118 11:59:40 -4975.736895 0.0868 MDMin: 119 11:59:41 -4975.736841 0.0799 MDMin: 120 11:59:41 -4975.736786 0.0720 MDMin: 121 11:59:41 -4975.736753 0.0666 MDMin: 122 11:59:42 -4975.736734 0.0630 MDMin: 123 11:59:42 -4975.736712 0.0578 MDMin: 124 11:59:42 -4975.736695 0.0724 MDMin: 125 11:59:42 -4975.736691 0.0870 MDMin: 126 11:59:43 -4975.736693 0.0971 MDMin: 127 11:59:43 -4975.736702 0.1081 MDMin: 128 11:59:43 -4975.736721 0.1220 MDMin: 129 11:59:44 -4975.736753 0.1411 MDMin: 130 11:59:44 -4975.736785 0.1532 MDMin: 131 11:59:44 -4975.736817 0.1377 MDMin: 132 11:59:45 -4975.736862 0.1209 MDMin: 133 11:59:45 -4975.736920 0.1035 MDMin: 134 11:59:45 -4975.736975 0.0916 MDMin: 135 11:59:46 -4975.737027 0.0830 MDMin: 136 11:59:46 -4975.737103 0.0729 MDMin: 137 11:59:46 -4975.737205 0.0630 MDMin: 138 11:59:47 -4975.737294 0.0573 MDMin: 139 11:59:47 -4975.737367 0.0538 MDMin: 140 11:59:47 -4975.737481 0.0495 MDMin: 141 11:59:47 -4975.737647 0.0448 MDMin: 142 11:59:48 -4975.737805 0.0419 MDMin: 143 11:59:48 -4975.737907 0.0406 MDMin: 144 11:59:48 -4975.738068 0.0388 MDMin: 145 11:59:49 -4975.738322 0.0366 MDMin: 146 11:59:49 -4975.738615 0.0377 MDMin: 147 11:59:49 -4975.738806 0.0359 MDMin: 148 11:59:49 -4975.739024 0.0387 MDMin: 149 11:59:50 -4975.739390 0.0436 MDMin: 150 11:59:50 -4975.739920 0.0508 MDMin: 151 11:59:50 -4975.740449 0.0579 MDMin: 152 11:59:51 -4975.740875 0.0637 MDMin: 153 11:59:51 -4975.741526 0.0723 MDMin: 154 11:59:51 -4975.742608 0.0863 MDMin: 155 11:59:52 -4975.744129 0.1044 MDMin: 156 11:59:52 -4975.745746 0.1218 MDMin: 157 11:59:52 -4975.747503 0.1386 MDMin: 158 11:59:53 -4975.750153 0.1604 MDMin: 159 11:59:53 -4975.754239 0.1865 MDMin: 160 11:59:54 -4975.759544 0.2082 MDMin: 161 11:59:54 -4975.764890 0.2174 MDMin: 162 11:59:54 -4975.769888 0.2148 MDMin: 163 11:59:55 -4975.774935 0.1917 MDMin: 164 11:59:55 -4975.779195 0.1577 MDMin: 165 11:59:55 -4975.781924 0.1274 MDMin: 166 11:59:56 -4975.783535 0.1058 MDMin: 167 11:59:56 -4975.784954 0.0838 MDMin: 168 11:59:56 -4975.786183 0.0623 MDMin: 169 11:59:57 -4975.786945 0.0605 MDMin: 170 11:59:57 -4975.787380 0.0407 MDMin: 171 11:59:57 -4975.787855 0.0323 MDMin: 172 11:59:58 -4975.788346 0.0449 MDMin: 173 11:59:58 -4975.788679 0.0515 MDMin: 174 11:59:58 -4975.788854 0.0213 MDMin: 175 11:59:59 -4975.789084 0.0211 MDMin: 176 11:59:59 -4975.789365 0.0330 MDMin: 177 11:59:59 -4975.789585 0.0497 MDMin: 178 12:00:00 -4975.789684 0.0205 MDMin: 179 12:00:00 -4975.789814 0.0203 MDMin: 180 12:00:00 -4975.789989 0.0239 MDMin: 181 12:00:00 -4975.790149 0.0411 MDMin: 182 12:00:01 -4975.790228 0.0231 MDMin: 183 12:00:01 -4975.790298 0.0198 MDMin: 184 12:00:01 -4975.790404 0.0197 MDMin: 185 12:00:01 -4975.790526 0.0302 MDMin: 186 12:00:02 -4975.790609 0.0373 MDMin: 187 12:00:02 -4975.790651 0.0210 MDMin: 188 12:00:02 -4975.790720 0.0217 MDMin: 189 12:00:02 -4975.790815 0.0229 MDMin: 190 12:00:03 -4975.790904 0.0425 MDMin: 191 12:00:03 -4975.790942 0.0249 MDMin: 192 12:00:03 -4975.790973 0.0256 MDMin: 193 12:00:03 -4975.791026 0.0268 MDMin: 194 12:00:04 -4975.791092 0.0287 MDMin: 195 12:00:04 -4975.791147 0.0451 MDMin: 196 12:00:04 -4975.791170 0.0318 MDMin: 197 12:00:04 -4975.791198 0.0332 MDMin: 198 12:00:05 -4975.791237 0.0355 MDMin: 199 12:00:05 -4975.791278 0.0386 MDMin: 200 12:00:05 -4975.791306 0.0413 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4975.900036 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8118035135885293 Migration Energy: 1.798160602875214 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.803064855889943, 1.812937640446762] [5, 1.9123929517159013, 1.8121442271431079] [6, 1.798160602875214, 1.8118035135885293] [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: [1.803064855889943, 1.9123929517159013] Fitting Results: (array([ 2.02709784, -14.33811093]), 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: [1.9123929517159013, 1.798160602875214] Fitting Results: (array([ 1.64124804, 33.89311449]), 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: [1.803064855889943, 1.9123929517159013, 1.798160602875214] Fitting Results: (array([ 1.85739685, -2.07300987]), array([0.00806917]), 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: [1.812937640446762, 1.8121442271431079] Fitting Results: (array([1.81131179, 0.1040542 ]), 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: [1.8121442271431079, 1.8118035135885293] Fitting Results: (array([1.8113355 , 0.10109083]), 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: [1.812937640446762, 1.8121442271431079, 1.8118035135885293] Fitting Results: (array([1.81132222, 0.10330063]), array([3.04609586e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.6412480357863577, 0.21614880970505657] Vacancy Formation Energy: [1.8113355004641087, 1.3280372854751477e-05] 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" 1.6412480357863577 "source-unit" "eV" "source-std-uncert-value" 0.21614880970505657 } "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" 3.917371600866318 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371600866318 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371600866318 "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" 1.8113355004641087 "source-unit" "eV" "source-std-uncert-value" 1.3280372854751477e-05 } "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" 3.917371600866318 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371600866318 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371600866318 "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" -23.0800000012413 "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" 3.917371600866318 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371600866318 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371600866318 "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" ] } } ]