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: Fe EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000 bcc [2.860341995954514] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:53:21 -1069.422187 1.7110 MDMin: 1 16:53:21 -1069.718452 0.8617 MDMin: 2 16:53:21 -1069.940332 0.3994 MDMin: 3 16:53:21 -1070.038620 0.3371 MDMin: 4 16:53:22 -1070.100800 0.2533 MDMin: 5 16:53:22 -1070.154727 0.2800 MDMin: 6 16:53:22 -1070.190713 0.2468 MDMin: 7 16:53:22 -1070.216679 0.1636 MDMin: 8 16:53:22 -1070.239038 0.1496 MDMin: 9 16:53:22 -1070.263688 0.1387 MDMin: 10 16:53:22 -1070.278734 0.1940 MDMin: 11 16:53:22 -1070.293161 0.1219 MDMin: 12 16:53:22 -1070.303437 0.1157 MDMin: 13 16:53:23 -1070.315574 0.1087 MDMin: 14 16:53:23 -1070.322227 0.1490 MDMin: 15 16:53:23 -1070.331110 0.0976 MDMin: 16 16:53:24 -1070.336371 0.0942 MDMin: 17 16:53:24 -1070.341729 0.0907 MDMin: 18 16:53:24 -1070.347458 0.0862 MDMin: 19 16:53:25 -1070.347099 0.1481 MDMin: 20 16:53:25 -1070.355063 0.0818 MDMin: 21 16:53:25 -1070.357665 0.0804 MDMin: 22 16:53:25 -1070.360189 0.0785 MDMin: 23 16:53:26 -1070.362063 0.0755 MDMin: 24 16:53:26 -1070.361045 0.1211 MDMin: 25 16:53:26 -1070.366539 0.0723 MDMin: 26 16:53:27 -1070.367822 0.0711 MDMin: 27 16:53:27 -1070.369183 0.0694 MDMin: 28 16:53:28 -1070.369280 0.1031 MDMin: 29 16:53:29 -1070.370953 0.0917 MDMin: 30 16:53:30 -1070.372453 0.0719 MDMin: 31 16:53:30 -1070.373258 0.0730 MDMin: 32 16:53:31 -1070.374208 0.0745 MDMin: 33 16:53:32 -1070.374632 0.1510 MDMin: 34 16:53:33 -1070.375543 0.0784 MDMin: 35 16:53:34 -1070.375996 0.0772 MDMin: 36 16:53:35 -1070.376494 0.0781 MDMin: 37 16:53:36 -1070.377086 0.0834 MDMin: 38 16:53:37 -1070.377500 0.1308 MDMin: 39 16:53:38 -1070.377835 0.0934 MDMin: 40 16:53:38 -1070.378107 0.0979 MDMin: 41 16:53:39 -1070.378464 0.1028 MDMin: 42 16:53:39 -1070.378817 0.1197 MDMin: 43 16:53:40 -1070.379036 0.1061 MDMin: 44 16:53:40 -1070.379199 0.1107 MDMin: 45 16:53:40 -1070.379420 0.1113 MDMin: 46 16:53:41 -1070.379692 0.1090 MDMin: 47 16:53:42 -1070.379905 0.1216 MDMin: 48 16:53:42 -1070.380026 0.1089 MDMin: 49 16:53:43 -1070.380171 0.1065 MDMin: 50 16:53:43 -1070.380360 0.1094 MDMin: 51 16:53:44 -1070.380541 0.1292 MDMin: 52 16:53:45 -1070.380651 0.1356 MDMin: 53 16:53:46 -1070.380751 0.1485 MDMin: 54 16:53:46 -1070.380885 0.1660 MDMin: 55 16:53:47 -1070.381035 0.1859 MDMin: 56 16:53:48 -1070.381144 0.1978 MDMin: 57 16:53:48 -1070.381223 0.2079 MDMin: 58 16:53:49 -1070.381324 0.2174 MDMin: 59 16:53:50 -1070.381449 0.2282 MDMin: 60 16:53:51 -1070.381554 0.2283 MDMin: 61 16:53:51 -1070.381621 0.2329 MDMin: 62 16:53:52 -1070.381703 0.2295 MDMin: 63 16:53:52 -1070.381809 0.2269 MDMin: 64 16:53:54 -1070.381905 0.2105 MDMin: 65 16:53:54 -1070.381966 0.2111 MDMin: 66 16:53:55 -1070.382035 0.1976 MDMin: 67 16:53:56 -1070.382128 0.1889 MDMin: 68 16:53:56 -1070.382217 0.1630 MDMin: 69 16:53:57 -1070.382274 0.1658 MDMin: 70 16:53:58 -1070.382334 0.1500 MDMin: 71 16:53:59 -1070.382415 0.1450 MDMin: 72 16:54:00 -1070.382501 0.1361 MDMin: 73 16:54:01 -1070.382559 0.1252 MDMin: 74 16:54:03 -1070.382610 0.1099 MDMin: 75 16:54:03 -1070.382680 0.1104 MDMin: 76 16:54:04 -1070.382763 0.1193 MDMin: 77 16:54:05 -1070.382828 0.1540 MDMin: 78 16:54:06 -1070.382873 0.0811 MDMin: 79 16:54:07 -1070.382933 0.0878 MDMin: 80 16:54:07 -1070.383011 0.1282 MDMin: 81 16:54:08 -1070.383079 0.1949 MDMin: 82 16:54:09 -1070.383125 0.1120 MDMin: 83 16:54:10 -1070.383176 0.1026 MDMin: 84 16:54:11 -1070.383243 0.1359 MDMin: 85 16:54:12 -1070.383312 0.2150 MDMin: 86 16:54:13 -1070.383362 0.1776 MDMin: 87 16:54:14 -1070.383407 0.1277 MDMin: 88 16:54:15 -1070.383464 0.1442 MDMin: 89 16:54:16 -1070.383530 0.2237 MDMin: 90 16:54:17 -1070.383584 0.2391 MDMin: 91 16:54:18 -1070.383627 0.1657 MDMin: 92 16:54:19 -1070.383678 0.1593 MDMin: 93 16:54:20 -1070.383738 0.2288 MDMin: 94 16:54:21 -1070.383794 0.2778 MDMin: 95 16:54:22 -1070.383837 0.2154 MDMin: 96 16:54:23 -1070.383883 0.1802 MDMin: 97 16:54:25 -1070.383937 0.2314 MDMin: 98 16:54:26 -1070.383993 0.2943 MDMin: 99 16:54:27 -1070.384037 0.2630 MDMin: 100 16:54:29 -1070.384080 0.2008 MDMin: 101 16:54:30 -1070.384129 0.2307 MDMin: 102 16:54:31 -1070.384183 0.2957 MDMin: 103 16:54:32 -1070.384229 0.2979 MDMin: 104 16:54:33 -1070.384269 0.2503 MDMin: 105 16:54:33 -1070.384315 0.2581 MDMin: 106 16:54:34 -1070.384366 0.2892 MDMin: 107 16:54:35 -1070.384413 0.3177 MDMin: 108 16:54:36 -1070.384452 0.2931 MDMin: 109 16:54:37 -1070.384494 0.2940 MDMin: 110 16:54:38 -1070.384543 0.3101 MDMin: 111 16:54:39 -1070.384589 0.3195 MDMin: 112 16:54:40 -1070.384628 0.3179 MDMin: 113 16:54:41 -1070.384667 0.3058 MDMin: 114 16:54:41 -1070.384713 0.3165 MDMin: 115 16:54:43 -1070.384758 0.2993 MDMin: 116 16:54:44 -1070.384796 0.3028 MDMin: 117 16:54:45 -1070.384833 0.2741 MDMin: 118 16:54:46 -1070.384877 0.2795 MDMin: 119 16:54:47 -1070.384921 0.2604 MDMin: 120 16:54:48 -1070.384958 0.2499 MDMin: 121 16:54:49 -1070.384992 0.2118 MDMin: 122 16:54:50 -1070.385034 0.2182 MDMin: 123 16:54:50 -1070.385077 0.2105 MDMin: 124 16:54:50 -1070.385113 0.1875 MDMin: 125 16:54:51 -1070.385145 0.1489 MDMin: 126 16:54:52 -1070.385185 0.1582 MDMin: 127 16:54:52 -1070.385228 0.1622 MDMin: 128 16:54:53 -1070.385262 0.1522 MDMin: 129 16:54:55 -1070.385291 0.1059 MDMin: 130 16:54:55 -1070.385330 0.1145 MDMin: 131 16:54:56 -1070.385374 0.1425 MDMin: 132 16:54:57 -1070.385407 0.1344 MDMin: 133 16:54:58 -1070.385434 0.0766 MDMin: 134 16:54:59 -1070.385472 0.0872 MDMin: 135 16:55:01 -1070.385519 0.1215 MDMin: 136 16:55:02 -1070.385555 0.1439 MDMin: 137 16:55:03 -1070.385581 0.0870 MDMin: 138 16:55:04 -1070.385617 0.0937 MDMin: 139 16:55:05 -1070.385656 0.1071 MDMin: 140 16:55:06 -1070.385695 0.1928 MDMin: 141 16:55:07 -1070.385728 0.2095 MDMin: 142 16:55:08 -1070.385746 0.1143 MDMin: 143 16:55:10 -1070.385785 0.1107 MDMin: 144 16:55:11 -1070.385839 0.1039 MDMin: 145 16:55:12 -1070.385897 0.2481 MDMin: 146 16:55:12 -1070.385948 0.3290 MDMin: 147 16:55:14 -1070.385971 0.1268 MDMin: 148 16:55:15 -1070.385999 0.1263 MDMin: 149 16:55:15 -1070.386040 0.1717 MDMin: 150 16:55:16 -1070.386081 0.2858 MDMin: 151 16:55:17 -1070.386106 0.2017 MDMin: 152 16:55:18 -1070.386130 0.1596 MDMin: 153 16:55:19 -1070.386163 0.2082 MDMin: 154 16:55:20 -1070.386199 0.2507 MDMin: 155 16:55:21 -1070.386229 0.2326 MDMin: 156 16:55:21 -1070.386257 0.2180 MDMin: 157 16:55:22 -1070.386285 0.2252 MDMin: 158 16:55:23 -1070.386315 0.2439 MDMin: 159 16:55:25 -1070.386345 0.2497 MDMin: 160 16:55:26 -1070.386374 0.2462 MDMin: 161 16:55:27 -1070.386403 0.2547 MDMin: 162 16:55:27 -1070.386431 0.2362 MDMin: 163 16:55:28 -1070.386460 0.2602 MDMin: 164 16:55:28 -1070.386488 0.2859 MDMin: 165 16:55:30 -1070.386516 0.2881 MDMin: 166 16:55:31 -1070.386543 0.3021 MDMin: 167 16:55:31 -1070.386571 0.3128 MDMin: 168 16:55:32 -1070.386598 0.3188 MDMin: 169 16:55:34 -1070.386625 0.3336 MDMin: 170 16:55:34 -1070.386651 0.3474 MDMin: 171 16:55:36 -1070.386678 0.3545 MDMin: 172 16:55:37 -1070.386704 0.3623 MDMin: 173 16:55:38 -1070.386730 0.3674 MDMin: 174 16:55:39 -1070.386756 0.3808 MDMin: 175 16:55:39 -1070.386782 0.3922 MDMin: 176 16:55:40 -1070.386807 0.4004 MDMin: 177 16:55:41 -1070.386832 0.3989 MDMin: 178 16:55:41 -1070.386857 0.4130 MDMin: 179 16:55:43 -1070.386882 0.4152 MDMin: 180 16:55:43 -1070.386906 0.4189 MDMin: 181 16:55:45 -1070.386931 0.4122 MDMin: 182 16:55:46 -1070.386955 0.4242 MDMin: 183 16:55:47 -1070.386979 0.4266 MDMin: 184 16:55:47 -1070.387003 0.4334 MDMin: 185 16:55:49 -1070.387026 0.4251 MDMin: 186 16:55:50 -1070.387050 0.4365 MDMin: 187 16:55:51 -1070.387073 0.4379 MDMin: 188 16:55:52 -1070.387096 0.4462 MDMin: 189 16:55:52 -1070.387119 0.4347 MDMin: 190 16:55:53 -1070.387142 0.4420 MDMin: 191 16:55:55 -1070.387165 0.4390 MDMin: 192 16:55:56 -1070.387187 0.4447 MDMin: 193 16:55:57 -1070.387209 0.4273 MDMin: 194 16:55:58 -1070.387231 0.4258 MDMin: 195 16:56:00 -1070.387253 0.4130 MDMin: 196 16:56:00 -1070.387274 0.4079 MDMin: 197 16:56:01 -1070.387295 0.3782 MDMin: 198 16:56:01 -1070.387316 0.3585 MDMin: 199 16:56:02 -1070.387336 0.3821 MDMin: 200 16:56:03 -1070.387356 0.4241 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1070.384533 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4796689223919657 Migration Energy: 0.0702726470219659 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:56:06 -1852.288384 2.2095 MDMin: 1 16:56:06 -1852.744375 1.0618 MDMin: 2 16:56:08 -1853.033954 0.5236 MDMin: 3 16:56:09 -1853.151753 0.3083 MDMin: 4 16:56:09 -1853.236743 0.2467 MDMin: 5 16:56:10 -1853.307047 0.3143 MDMin: 6 16:56:11 -1853.324021 0.4268 MDMin: 7 16:56:11 -1853.356678 0.1896 MDMin: 8 16:56:13 -1853.376239 0.2064 MDMin: 9 16:56:14 -1853.393370 0.1256 MDMin: 10 16:56:15 -1853.406831 0.1223 MDMin: 11 16:56:16 -1853.420439 0.1306 MDMin: 12 16:56:17 -1853.430964 0.1400 MDMin: 13 16:56:18 -1853.441173 0.1042 MDMin: 14 16:56:20 -1853.449236 0.0958 MDMin: 15 16:56:21 -1853.457885 0.0954 MDMin: 16 16:56:22 -1853.465349 0.1292 MDMin: 17 16:56:23 -1853.472258 0.1163 MDMin: 18 16:56:24 -1853.478350 0.0828 MDMin: 19 16:56:25 -1853.484459 0.0829 MDMin: 20 16:56:26 -1853.490683 0.1070 MDMin: 21 16:56:27 -1853.495494 0.1402 MDMin: 22 16:56:28 -1853.501250 0.0775 MDMin: 23 16:56:30 -1853.505859 0.0777 MDMin: 24 16:56:31 -1853.511124 0.0864 MDMin: 25 16:56:32 -1853.515035 0.1416 MDMin: 26 16:56:33 -1853.520124 0.0862 MDMin: 27 16:56:35 -1853.522381 0.0796 MDMin: 28 16:56:36 -1853.522507 0.0773 MDMin: 29 16:56:38 -1853.522649 0.1169 MDMin: 30 16:56:38 -1853.522752 0.1313 MDMin: 31 16:56:39 -1853.522817 0.0755 MDMin: 32 16:56:40 -1853.522906 0.0735 MDMin: 33 16:56:41 -1853.523022 0.0933 MDMin: 34 16:56:42 -1853.523126 0.1494 MDMin: 35 16:56:43 -1853.523186 0.0829 MDMin: 36 16:56:45 -1853.523248 0.0743 MDMin: 37 16:56:46 -1853.523334 0.0754 MDMin: 38 16:56:47 -1853.523431 0.1281 MDMin: 39 16:56:48 -1853.523500 0.1321 MDMin: 40 16:56:49 -1853.523547 0.0767 MDMin: 41 16:56:51 -1853.523615 0.0776 MDMin: 42 16:56:52 -1853.523703 0.1034 MDMin: 43 16:56:53 -1853.523784 0.1591 MDMin: 44 16:56:54 -1853.523832 0.0845 MDMin: 45 16:56:54 -1853.523884 0.0797 MDMin: 46 16:56:55 -1853.523959 0.0836 MDMin: 47 16:56:56 -1853.524041 0.1396 MDMin: 48 16:56:57 -1853.524100 0.1325 MDMin: 49 16:56:58 -1853.524144 0.0804 MDMin: 50 16:56:59 -1853.524207 0.0806 MDMin: 51 16:57:00 -1853.524290 0.1105 MDMin: 52 16:57:01 -1853.524364 0.1624 MDMin: 53 16:57:01 -1853.524409 0.0789 MDMin: 54 16:57:01 -1853.524463 0.0782 MDMin: 55 16:57:02 -1853.524539 0.0864 MDMin: 56 16:57:03 -1853.524620 0.1434 MDMin: 57 16:57:05 -1853.524675 0.1119 MDMin: 58 16:57:06 -1853.524721 0.0817 MDMin: 59 16:57:08 -1853.524788 0.0850 MDMin: 60 16:57:09 -1853.524872 0.1111 MDMin: 61 16:57:09 -1853.524944 0.1403 MDMin: 62 16:57:10 -1853.524989 0.0974 MDMin: 63 16:57:12 -1853.525048 0.1010 MDMin: 64 16:57:13 -1853.525129 0.1241 MDMin: 65 16:57:15 -1853.525208 0.2191 MDMin: 66 16:57:16 -1853.525259 0.1422 MDMin: 67 16:57:16 -1853.525310 0.1117 MDMin: 68 16:57:17 -1853.525382 0.1360 MDMin: 69 16:57:18 -1853.525464 0.2395 MDMin: 70 16:57:20 -1853.525524 0.2174 MDMin: 71 16:57:20 -1853.525570 0.1155 MDMin: 72 16:57:22 -1853.525635 0.1218 MDMin: 73 16:57:23 -1853.525717 0.2086 MDMin: 74 16:57:24 -1853.525786 0.2535 MDMin: 75 16:57:25 -1853.525832 0.1233 MDMin: 76 16:57:25 -1853.525891 0.1294 MDMin: 77 16:57:26 -1853.525970 0.1907 MDMin: 78 16:57:27 -1853.526043 0.2904 MDMin: 79 16:57:28 -1853.526092 0.1613 MDMin: 80 16:57:28 -1853.526146 0.1353 MDMin: 81 16:57:29 -1853.526220 0.1769 MDMin: 82 16:57:30 -1853.526296 0.2803 MDMin: 83 16:57:31 -1853.526349 0.2011 MDMin: 84 16:57:32 -1853.526399 0.1361 MDMin: 85 16:57:34 -1853.526466 0.1540 MDMin: 86 16:57:35 -1853.526543 0.2499 MDMin: 87 16:57:36 -1853.526603 0.2346 MDMin: 88 16:57:37 -1853.526650 0.1407 MDMin: 89 16:57:37 -1853.526711 0.1359 MDMin: 90 16:57:39 -1853.526785 0.2144 MDMin: 91 16:57:40 -1853.526851 0.2443 MDMin: 92 16:57:40 -1853.526898 0.1590 MDMin: 93 16:57:41 -1853.526952 0.1341 MDMin: 94 16:57:42 -1853.527020 0.1805 MDMin: 95 16:57:42 -1853.527087 0.2607 MDMin: 96 16:57:43 -1853.527138 0.2057 MDMin: 97 16:57:44 -1853.527186 0.1620 MDMin: 98 16:57:45 -1853.527246 0.1902 MDMin: 99 16:57:46 -1853.527312 0.2773 MDMin: 100 16:57:47 -1853.527365 0.2652 MDMin: 101 16:57:48 -1853.527410 0.1926 MDMin: 102 16:57:49 -1853.527464 0.1944 MDMin: 103 16:57:51 -1853.527525 0.2705 MDMin: 104 16:57:52 -1853.527579 0.2884 MDMin: 105 16:57:53 -1853.527622 0.2157 MDMin: 106 16:57:55 -1853.527670 0.1870 MDMin: 107 16:57:56 -1853.527725 0.2395 MDMin: 108 16:57:56 -1853.527778 0.2755 MDMin: 109 16:57:58 -1853.527820 0.2447 MDMin: 110 16:57:59 -1853.527862 0.2170 MDMin: 111 16:58:00 -1853.527911 0.2722 MDMin: 112 16:58:01 -1853.527961 0.3437 MDMin: 113 16:58:01 -1853.528002 0.3280 MDMin: 114 16:58:02 -1853.528040 0.2715 MDMin: 115 16:58:03 -1853.528084 0.3077 MDMin: 116 16:58:04 -1853.528130 0.3979 MDMin: 117 16:58:05 -1853.528169 0.3908 MDMin: 118 16:58:07 -1853.528204 0.3245 MDMin: 119 16:58:07 -1853.528243 0.3321 MDMin: 120 16:58:08 -1853.528285 0.4260 MDMin: 121 16:58:08 -1853.528322 0.4400 MDMin: 122 16:58:08 -1853.528355 0.3623 MDMin: 123 16:58:09 -1853.528389 0.3453 MDMin: 124 16:58:10 -1853.528427 0.4294 MDMin: 125 16:58:11 -1853.528463 0.4592 MDMin: 126 16:58:13 -1853.528492 0.3786 MDMin: 127 16:58:14 -1853.528523 0.3368 MDMin: 128 16:58:15 -1853.528557 0.4031 MDMin: 129 16:58:15 -1853.528589 0.4324 MDMin: 130 16:58:16 -1853.528616 0.3486 MDMin: 131 16:58:17 -1853.528643 0.2902 MDMin: 132 16:58:18 -1853.528673 0.3219 MDMin: 133 16:58:19 -1853.528701 0.3858 MDMin: 134 16:58:20 -1853.528725 0.3748 MDMin: 135 16:58:21 -1853.528749 0.3531 MDMin: 136 16:58:22 -1853.528775 0.4286 MDMin: 137 16:58:23 -1853.528800 0.4629 MDMin: 138 16:58:24 -1853.528821 0.4384 MDMin: 139 16:58:25 -1853.528843 0.3891 MDMin: 140 16:58:26 -1853.528866 0.4520 MDMin: 141 16:58:27 -1853.528889 0.4758 MDMin: 142 16:58:28 -1853.528909 0.4587 MDMin: 143 16:58:29 -1853.528928 0.3971 MDMin: 144 16:58:29 -1853.528949 0.4550 MDMin: 145 16:58:30 -1853.528970 0.4758 MDMin: 146 16:58:31 -1853.528988 0.4687 MDMin: 147 16:58:32 -1853.529005 0.3984 MDMin: 148 16:58:33 -1853.529024 0.4538 MDMin: 149 16:58:34 -1853.529042 0.4743 MDMin: 150 16:58:35 -1853.529059 0.4785 MDMin: 151 16:58:36 -1853.529075 0.4035 MDMin: 152 16:58:37 -1853.529091 0.4553 MDMin: 153 16:58:39 -1853.529108 0.4854 MDMin: 154 16:58:39 -1853.529123 0.4941 MDMin: 155 16:58:40 -1853.529137 0.4237 MDMin: 156 16:58:42 -1853.529152 0.4633 MDMin: 157 16:58:42 -1853.529167 0.5040 MDMin: 158 16:58:43 -1853.529181 0.5163 MDMin: 159 16:58:44 -1853.529193 0.4501 MDMin: 160 16:58:45 -1853.529207 0.4778 MDMin: 161 16:58:47 -1853.529220 0.5265 MDMin: 162 16:58:48 -1853.529232 0.5439 MDMin: 163 16:58:48 -1853.529244 0.4816 MDMin: 164 16:58:49 -1853.529255 0.4977 MDMin: 165 16:58:50 -1853.529267 0.5510 MDMin: 166 16:58:51 -1853.529278 0.5738 MDMin: 167 16:58:52 -1853.529289 0.5153 MDMin: 168 16:58:52 -1853.529299 0.5203 MDMin: 169 16:58:53 -1853.529310 0.5749 MDMin: 170 16:58:54 -1853.529320 0.6034 MDMin: 171 16:58:55 -1853.529329 0.5493 MDMin: 172 16:58:56 -1853.529338 0.5447 MDMin: 173 16:58:56 -1853.529347 0.5977 MDMin: 174 16:58:57 -1853.529356 0.6318 MDMin: 175 16:58:58 -1853.529364 0.5827 MDMin: 176 16:58:58 -1853.529373 0.5693 MDMin: 177 16:59:00 -1853.529381 0.6184 MDMin: 178 16:59:01 -1853.529389 0.6569 MDMin: 179 16:59:02 -1853.529396 0.6134 MDMin: 180 16:59:03 -1853.529403 0.5931 MDMin: 181 16:59:04 -1853.529411 0.6377 MDMin: 182 16:59:05 -1853.529418 0.6812 MDMin: 183 16:59:07 -1853.529425 0.6454 MDMin: 184 16:59:08 -1853.529431 0.6206 MDMin: 185 16:59:08 -1853.529438 0.6605 MDMin: 186 16:59:09 -1853.529444 0.7096 MDMin: 187 16:59:10 -1853.529450 0.6830 MDMin: 188 16:59:11 -1853.529456 0.6554 MDMin: 189 16:59:12 -1853.529462 0.6894 MDMin: 190 16:59:12 -1853.529467 0.7437 MDMin: 191 16:59:13 -1853.529473 0.7272 MDMin: 192 16:59:15 -1853.529478 0.6982 MDMin: 193 16:59:15 -1853.529483 0.7251 MDMin: 194 16:59:16 -1853.529488 0.7832 MDMin: 195 16:59:17 -1853.529493 0.7755 MDMin: 196 16:59:18 -1853.529497 0.7449 MDMin: 197 16:59:19 -1853.529502 0.7633 MDMin: 198 16:59:20 -1853.529507 0.8236 MDMin: 199 16:59:21 -1853.529511 0.8250 MDMin: 200 16:59:22 -1853.529515 0.7946 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1853.675433 Iterations: 19 Function evaluations: 38 Formation Energy: 0.18861302167147187 Migration Energy: -0.15818807734558504 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:59:29 -2944.408667 2.5616 MDMin: 1 16:59:30 -2945.110518 1.3836 MDMin: 2 16:59:31 -2945.646549 0.6454 MDMin: 3 16:59:32 -2945.816653 0.4817 MDMin: 4 16:59:33 -2945.935294 0.2781 MDMin: 5 16:59:34 -2946.042653 0.4558 MDMin: 6 16:59:34 -2946.125211 0.4128 MDMin: 7 16:59:35 -2946.204133 0.3085 MDMin: 8 16:59:36 -2946.268959 0.2541 MDMin: 9 16:59:37 -2946.333576 0.3634 MDMin: 10 16:59:38 -2946.385860 0.5268 MDMin: 11 16:59:39 -2946.441896 0.3386 MDMin: 12 16:59:41 -2946.486228 0.2980 MDMin: 13 16:59:42 -2946.533030 0.4381 MDMin: 14 16:59:43 -2946.572159 0.6472 MDMin: 15 16:59:43 -2946.611457 0.4296 MDMin: 16 16:59:44 -2946.642931 0.3232 MDMin: 17 16:59:45 -2946.678643 0.4649 MDMin: 18 16:59:46 -2946.710884 0.7078 MDMin: 19 16:59:47 -2946.738112 0.5100 MDMin: 20 16:59:48 -2946.760400 0.3082 MDMin: 21 16:59:49 -2946.787884 0.4195 MDMin: 22 16:59:50 -2946.815832 0.6815 MDMin: 23 16:59:51 -2946.835917 0.5723 MDMin: 24 16:59:52 -2946.851429 0.2498 MDMin: 25 16:59:52 -2946.872886 0.3208 MDMin: 26 16:59:53 -2946.897973 0.5917 MDMin: 27 16:59:54 -2946.915006 0.6365 MDMin: 28 16:59:55 -2946.925713 0.1638 MDMin: 29 16:59:56 -2946.943106 0.2042 MDMin: 30 16:59:58 -2946.966522 0.4567 MDMin: 31 16:59:59 -2946.983564 0.7265 MDMin: 32 17:00:00 -2946.991239 0.0915 MDMin: 33 17:00:01 -2947.005658 0.1103 MDMin: 34 17:00:02 -2947.027049 0.2926 MDMin: 35 17:00:03 -2947.004057 0.7299 MDMin: 36 17:00:03 -2947.052704 0.1728 MDMin: 37 17:00:04 -2947.054296 0.1247 MDMin: 38 17:00:04 -2947.049860 0.2495 MDMin: 39 17:00:05 -2947.025882 0.5227 MDMin: 40 17:00:06 -2947.045154 0.3333 MDMin: 41 17:00:06 -2947.055869 0.1058 MDMin: 42 17:00:07 -2947.054823 0.1641 MDMin: 43 17:00:08 -2947.042421 0.3693 MDMin: 44 17:00:08 -2947.023879 0.5633 MDMin: 45 17:00:09 -2947.057246 0.0928 MDMin: 46 17:00:10 -2947.057173 0.1225 MDMin: 47 17:00:10 -2947.050523 0.2781 MDMin: 48 17:00:11 -2947.016265 0.6317 MDMin: 49 17:00:11 -2947.053802 0.2338 MDMin: 50 17:00:12 -2947.058082 0.1351 MDMin: 51 17:00:13 -2947.055848 0.2080 MDMin: 52 17:00:13 -2947.036931 0.4726 MDMin: 53 17:00:14 -2947.035119 0.4767 MDMin: 54 17:00:15 -2947.059720 0.1050 MDMin: 55 17:00:15 -2947.059425 0.1284 MDMin: 56 17:00:16 -2947.050595 0.3372 MDMin: 57 17:00:16 -2947.010744 0.6686 MDMin: 58 17:00:18 -2947.058415 0.2110 MDMin: 59 17:00:18 -2947.059891 0.1561 MDMin: 60 17:00:19 -2947.054860 0.2979 MDMin: 61 17:00:20 -2947.027538 0.5683 MDMin: 62 17:00:20 -2947.047265 0.4044 MDMin: 63 17:00:21 -2947.060393 0.1756 MDMin: 64 17:00:21 -2947.058804 0.2381 MDMin: 65 17:00:21 -2947.040860 0.4817 MDMin: 66 17:00:22 -2947.028471 0.5862 MDMin: 67 17:00:22 -2947.060049 0.2215 MDMin: 68 17:00:23 -2947.060057 0.2233 MDMin: 69 17:00:24 -2947.047941 0.4365 MDMin: 70 17:00:24 -2947.022011 0.6641 MDMin: 71 17:00:25 -2947.055793 0.3491 MDMin: 72 17:00:25 -2947.059760 0.2572 MDMin: 73 17:00:26 -2947.053685 0.3920 MDMin: 74 17:00:26 -2947.031899 0.6156 MDMin: 75 17:00:26 -2947.042057 0.5351 MDMin: 76 17:00:27 -2947.059246 0.2880 MDMin: 77 17:00:27 -2947.057458 0.3435 MDMin: 78 17:00:27 -2947.038877 0.5749 MDMin: 79 17:00:27 -2947.032948 0.6404 MDMin: 80 17:00:28 -2947.057739 0.3333 MDMin: 81 17:00:29 -2947.058199 0.3296 MDMin: 82 17:00:29 -2947.044964 0.5303 MDMin: 83 17:00:30 -2947.030860 0.6772 MDMin: 84 17:00:30 -2947.054110 0.4107 MDMin: 85 17:00:31 -2947.058300 0.3248 MDMin: 86 17:00:31 -2947.050355 0.4623 MDMin: 87 17:00:32 -2947.026329 0.7265 MDMin: 88 17:00:33 -2947.053756 0.4100 MDMin: 89 17:00:34 -2947.059297 0.2941 MDMin: 90 17:00:34 -2947.051402 0.4399 MDMin: 91 17:00:35 -2947.023455 0.7606 MDMin: 92 17:00:35 -2947.053201 0.4171 MDMin: 93 17:00:36 -2947.060276 0.2634 MDMin: 94 17:00:36 -2947.053455 0.4053 MDMin: 95 17:00:37 -2947.023169 0.7699 MDMin: 96 17:00:38 -2947.038428 0.5949 MDMin: 97 17:00:38 -2947.060314 0.2592 MDMin: 98 17:00:39 -2947.057004 0.3406 MDMin: 99 17:00:39 -2947.032796 0.6698 MDMin: 100 17:00:40 -2947.022715 0.7612 MDMin: 101 17:00:41 -2947.060587 0.2603 MDMin: 102 17:00:41 -2947.059423 0.2974 MDMin: 103 17:00:41 -2947.041471 0.5869 MDMin: 104 17:00:41 -2947.018522 0.8219 MDMin: 105 17:00:41 -2947.059922 0.2899 MDMin: 106 17:00:42 -2947.060633 0.3104 MDMin: 107 17:00:43 -2947.049118 0.5935 MDMin: 108 17:00:43 -2947.030063 0.9602 MDMin: 109 17:00:44 -2947.059127 0.4803 MDMin: 110 17:00:44 -2947.061941 0.4056 MDMin: 111 17:00:45 -2947.056304 0.7047 MDMin: 112 17:00:45 -2947.045568 1.1340 MDMin: 113 17:00:46 -2947.059792 0.6979 MDMin: 114 17:00:46 -2947.063683 0.4901 MDMin: 115 17:00:47 -2947.061722 0.7400 MDMin: 116 17:00:47 -2947.056729 1.1885 MDMin: 117 17:00:48 -2947.062071 0.8790 MDMin: 118 17:00:48 -2947.065390 0.5290 MDMin: 119 17:00:48 -2947.064991 0.7191 MDMin: 120 17:00:49 -2947.063030 1.1603 MDMin: 121 17:00:49 -2947.064711 0.9896 MDMin: 122 17:00:50 -2947.066779 0.5693 MDMin: 123 17:00:50 -2947.066874 0.6951 MDMin: 124 17:00:51 -2947.066308 1.1074 MDMin: 125 17:00:52 -2947.066845 1.1066 MDMin: 126 17:00:53 -2947.067792 0.6025 MDMin: 127 17:00:53 -2947.068052 0.3297 MDMin: 128 17:00:54 -2947.068257 0.3602 MDMin: 129 17:00:55 -2947.067940 1.0271 MDMin: 130 17:00:55 -2947.063928 2.1725 MDMin: 131 17:00:56 -2947.068869 0.5890 MDMin: 132 17:00:56 -2947.068963 0.6710 MDMin: 133 17:00:57 -2947.068240 1.4110 MDMin: 134 17:00:58 -2947.066480 2.3480 MDMin: 135 17:00:58 -2947.069625 0.4551 MDMin: 136 17:00:59 -2947.069797 0.4806 MDMin: 137 17:01:00 -2947.069419 0.7516 MDMin: 138 17:01:00 -2947.062865 2.1993 MDMin: 139 17:01:00 -2947.062336 2.1530 MDMin: 140 17:01:01 -2947.070666 0.5382 MDMin: 141 17:01:01 -2947.070866 0.5250 MDMin: 142 17:01:01 -2947.070883 0.4795 MDMin: 143 17:01:02 -2947.061445 1.9981 MDMin: 144 17:01:02 -2947.071699 0.4149 MDMin: 145 17:01:03 -2947.071837 0.4200 MDMin: 146 17:01:03 -2947.072069 0.4329 MDMin: 147 17:01:04 -2947.072187 0.7230 MDMin: 148 17:01:04 -2947.067657 2.7603 MDMin: 149 17:01:05 -2947.072707 0.6554 MDMin: 150 17:01:05 -2947.072824 0.6633 MDMin: 151 17:01:06 -2947.072325 1.3459 MDMin: 152 17:01:06 -2947.070892 2.3137 MDMin: 153 17:01:07 -2947.073431 0.4437 MDMin: 154 17:01:07 -2947.073601 0.4338 MDMin: 155 17:01:08 -2947.073538 0.6306 MDMin: 156 17:01:08 -2947.070620 2.1822 MDMin: 157 17:01:09 -2947.070332 2.1122 MDMin: 158 17:01:09 -2947.074437 0.4840 MDMin: 159 17:01:10 -2947.074606 0.5210 MDMin: 160 17:01:11 -2947.074507 1.3292 MDMin: 161 17:01:11 -2947.071777 4.2986 MDMin: 162 17:01:12 -2947.074958 1.4987 MDMin: 163 17:01:13 -2947.075406 0.4522 MDMin: 164 17:01:13 -2947.075544 0.4329 MDMin: 165 17:01:14 -2947.075072 1.4420 MDMin: 166 17:01:14 -2947.070693 3.3546 MDMin: 167 17:01:14 -2947.075996 0.6199 MDMin: 168 17:01:15 -2947.076246 0.5781 MDMin: 169 17:01:15 -2947.076078 1.4476 MDMin: 170 17:01:16 -2947.075060 2.8138 MDMin: 171 17:01:16 -2947.076607 1.5573 MDMin: 172 17:01:16 -2947.076950 0.8886 MDMin: 173 17:01:17 -2947.077079 1.6563 MDMin: 174 17:01:18 -2947.077098 2.9970 MDMin: 175 17:01:18 -2947.077371 2.4283 MDMin: 176 17:01:19 -2947.077555 0.9518 MDMin: 177 17:01:19 -2947.077710 1.5127 MDMin: 178 17:01:20 -2947.077891 2.8300 MDMin: 179 17:01:20 -2947.078030 3.1961 MDMin: 180 17:01:21 -2947.078134 0.9841 MDMin: 181 17:01:21 -2947.078283 1.2742 MDMin: 182 17:01:22 -2947.078492 2.4680 MDMin: 183 17:01:22 -2947.078647 3.8687 MDMin: 184 17:01:22 -2947.078729 1.1212 MDMin: 185 17:01:22 -2947.078866 1.0926 MDMin: 186 17:01:23 -2947.079073 1.9987 MDMin: 187 17:01:23 -2947.079250 3.9116 MDMin: 188 17:01:23 -2947.079333 1.0757 MDMin: 189 17:01:24 -2947.079452 0.9687 MDMin: 190 17:01:24 -2947.079647 1.4190 MDMin: 191 17:01:25 -2947.079846 3.3657 MDMin: 192 17:01:25 -2947.079944 1.4167 MDMin: 193 17:01:25 -2947.080038 0.9608 MDMin: 194 17:01:26 -2947.080218 1.0147 MDMin: 195 17:01:26 -2947.080456 2.0666 MDMin: 196 17:01:26 -2947.080603 1.8505 MDMin: 197 17:01:26 -2947.080673 0.9586 MDMin: 198 17:01:27 -2947.080848 0.8496 MDMin: 199 17:01:27 -2947.081119 1.1261 MDMin: 200 17:01:27 -2947.081368 3.6285 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2947.327392 Iterations: 17 Function evaluations: 34 Formation Energy: -0.9088477277073252 Migration Energy: -0.27350309724670296 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.0702726470219659, 0.4796689223919657] [6, -0.15818807734558504, 0.18861302167147187] [7, -0.27350309724670296, -0.9088477277073252] [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: [0.0702726470219659, -0.15818807734558504] Fitting Results: (array([-0.47200775, 67.78505009]), 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: [-0.15818807734558504, -0.27350309724670296] Fitting Results: (array([-0.46962943, 67.27133224]), 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: [0.0702726470219659, -0.15818807734558504, -0.27350309724670296] Fitting Results: (array([-0.47094156, 67.63593629]), array([2.19394659e-07]), 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: [0.4796689223919657, 0.18861302167147187] Fitting Results: (array([-0.21118904, 86.35724527]), 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: [0.18861302167147187, -0.9088477277073252] Fitting Results: (array([ -2.77539514, 640.22576378]), 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: [0.4796689223919657, 0.18861302167147187, -0.9088477277073252] Fitting Results: (array([ -1.36071641, 247.12533285]), array([0.25502931]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-0.46962943030687204, 0.0013121267770589418] Vacancy Formation Energy: [-2.775395143973626, 1.4146787341199192] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" -0.46962943030687204 "source-unit" "eV" "source-std-uncert-value" 0.0013121267770589418 } "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" [ "bcc" ] } "host-a" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "host-b" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "host-c" { "source-value" 2.860341995954514 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" -2.775395143973626 "source-unit" "eV" "source-std-uncert-value" 1.4146787341199192 } "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" [ "bcc" ] } "host-a" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "host-b" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "host-c" { "source-value" 2.860341995954514 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.601883330476836 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860341995954514 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860341995954514 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Fe" ] } } ]