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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 bcc [2.860342010855675] 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 16:53:26 -1069.422187 1.7110 MDMin: 1 16:53:27 -1069.718452 0.8617 MDMin: 2 16:53:27 -1069.940332 0.3994 MDMin: 3 16:53:28 -1070.038620 0.3371 MDMin: 4 16:53:28 -1070.100800 0.2533 MDMin: 5 16:53:28 -1070.154727 0.2800 MDMin: 6 16:53:29 -1070.190713 0.2468 MDMin: 7 16:53:29 -1070.216680 0.1636 MDMin: 8 16:53:30 -1070.239038 0.1496 MDMin: 9 16:53:30 -1070.263689 0.1387 MDMin: 10 16:53:30 -1070.278734 0.1940 MDMin: 11 16:53:31 -1070.293162 0.1219 MDMin: 12 16:53:31 -1070.303437 0.1157 MDMin: 13 16:53:32 -1070.315574 0.1087 MDMin: 14 16:53:32 -1070.322227 0.1490 MDMin: 15 16:53:32 -1070.331110 0.0976 MDMin: 16 16:53:33 -1070.336371 0.0942 MDMin: 17 16:53:33 -1070.341729 0.0907 MDMin: 18 16:53:33 -1070.347458 0.0862 MDMin: 19 16:53:33 -1070.347099 0.1481 MDMin: 20 16:53:34 -1070.355063 0.0818 MDMin: 21 16:53:35 -1070.357665 0.0804 MDMin: 22 16:53:35 -1070.360189 0.0785 MDMin: 23 16:53:36 -1070.362063 0.0755 MDMin: 24 16:53:36 -1070.361045 0.1211 MDMin: 25 16:53:37 -1070.366539 0.0723 MDMin: 26 16:53:37 -1070.367822 0.0711 MDMin: 27 16:53:38 -1070.369183 0.0694 MDMin: 28 16:53:38 -1070.369281 0.1031 MDMin: 29 16:53:39 -1070.370953 0.0917 MDMin: 30 16:53:39 -1070.372453 0.0719 MDMin: 31 16:53:39 -1070.373258 0.0730 MDMin: 32 16:53:40 -1070.374208 0.0745 MDMin: 33 16:53:40 -1070.374632 0.1510 MDMin: 34 16:53:41 -1070.375543 0.0784 MDMin: 35 16:53:41 -1070.375996 0.0772 MDMin: 36 16:53:42 -1070.376494 0.0781 MDMin: 37 16:53:42 -1070.377086 0.0834 MDMin: 38 16:53:42 -1070.377500 0.1308 MDMin: 39 16:53:43 -1070.377835 0.0934 MDMin: 40 16:53:43 -1070.378107 0.0979 MDMin: 41 16:53:44 -1070.378465 0.1028 MDMin: 42 16:53:44 -1070.378817 0.1197 MDMin: 43 16:53:45 -1070.379036 0.1061 MDMin: 44 16:53:45 -1070.379200 0.1107 MDMin: 45 16:53:46 -1070.379420 0.1113 MDMin: 46 16:53:46 -1070.379692 0.1090 MDMin: 47 16:53:47 -1070.379906 0.1216 MDMin: 48 16:53:47 -1070.380026 0.1089 MDMin: 49 16:53:47 -1070.380171 0.1065 MDMin: 50 16:53:48 -1070.380361 0.1094 MDMin: 51 16:53:48 -1070.380541 0.1292 MDMin: 52 16:53:49 -1070.380651 0.1356 MDMin: 53 16:53:49 -1070.380752 0.1485 MDMin: 54 16:53:50 -1070.380885 0.1660 MDMin: 55 16:53:50 -1070.381035 0.1859 MDMin: 56 16:53:50 -1070.381144 0.1978 MDMin: 57 16:53:51 -1070.381223 0.2079 MDMin: 58 16:53:51 -1070.381324 0.2174 MDMin: 59 16:53:52 -1070.381450 0.2282 MDMin: 60 16:53:52 -1070.381554 0.2283 MDMin: 61 16:53:53 -1070.381621 0.2329 MDMin: 62 16:53:53 -1070.381703 0.2295 MDMin: 63 16:53:54 -1070.381810 0.2269 MDMin: 64 16:53:54 -1070.381905 0.2105 MDMin: 65 16:53:55 -1070.381966 0.2111 MDMin: 66 16:53:55 -1070.382035 0.1976 MDMin: 67 16:53:56 -1070.382128 0.1889 MDMin: 68 16:53:57 -1070.382217 0.1630 MDMin: 69 16:53:57 -1070.382274 0.1658 MDMin: 70 16:53:58 -1070.382334 0.1500 MDMin: 71 16:53:58 -1070.382415 0.1450 MDMin: 72 16:53:58 -1070.382501 0.1361 MDMin: 73 16:53:59 -1070.382559 0.1252 MDMin: 74 16:53:59 -1070.382610 0.1099 MDMin: 75 16:54:00 -1070.382680 0.1104 MDMin: 76 16:54:00 -1070.382763 0.1193 MDMin: 77 16:54:01 -1070.382828 0.1540 MDMin: 78 16:54:01 -1070.382873 0.0811 MDMin: 79 16:54:02 -1070.382933 0.0878 MDMin: 80 16:54:02 -1070.383011 0.1282 MDMin: 81 16:54:03 -1070.383079 0.1949 MDMin: 82 16:54:03 -1070.383125 0.1120 MDMin: 83 16:54:03 -1070.383176 0.1026 MDMin: 84 16:54:04 -1070.383243 0.1359 MDMin: 85 16:54:04 -1070.383312 0.2150 MDMin: 86 16:54:05 -1070.383362 0.1776 MDMin: 87 16:54:06 -1070.383407 0.1277 MDMin: 88 16:54:06 -1070.383464 0.1442 MDMin: 89 16:54:07 -1070.383530 0.2237 MDMin: 90 16:54:07 -1070.383584 0.2391 MDMin: 91 16:54:07 -1070.383627 0.1657 MDMin: 92 16:54:08 -1070.383678 0.1593 MDMin: 93 16:54:08 -1070.383738 0.2288 MDMin: 94 16:54:09 -1070.383794 0.2778 MDMin: 95 16:54:10 -1070.383837 0.2154 MDMin: 96 16:54:10 -1070.383883 0.1802 MDMin: 97 16:54:11 -1070.383938 0.2314 MDMin: 98 16:54:11 -1070.383993 0.2943 MDMin: 99 16:54:12 -1070.384038 0.2630 MDMin: 100 16:54:12 -1070.384080 0.2008 MDMin: 101 16:54:13 -1070.384129 0.2307 MDMin: 102 16:54:14 -1070.384183 0.2957 MDMin: 103 16:54:14 -1070.384229 0.2979 MDMin: 104 16:54:15 -1070.384269 0.2503 MDMin: 105 16:54:15 -1070.384315 0.2581 MDMin: 106 16:54:16 -1070.384366 0.2893 MDMin: 107 16:54:17 -1070.384413 0.3177 MDMin: 108 16:54:17 -1070.384452 0.2931 MDMin: 109 16:54:18 -1070.384494 0.2940 MDMin: 110 16:54:18 -1070.384543 0.3101 MDMin: 111 16:54:19 -1070.384589 0.3195 MDMin: 112 16:54:20 -1070.384628 0.3179 MDMin: 113 16:54:20 -1070.384667 0.3058 MDMin: 114 16:54:21 -1070.384713 0.3165 MDMin: 115 16:54:21 -1070.384759 0.2993 MDMin: 116 16:54:22 -1070.384796 0.3028 MDMin: 117 16:54:22 -1070.384833 0.2741 MDMin: 118 16:54:22 -1070.384877 0.2795 MDMin: 119 16:54:23 -1070.384921 0.2604 MDMin: 120 16:54:24 -1070.384958 0.2499 MDMin: 121 16:54:24 -1070.384992 0.2118 MDMin: 122 16:54:25 -1070.385034 0.2182 MDMin: 123 16:54:25 -1070.385077 0.2105 MDMin: 124 16:54:26 -1070.385113 0.1875 MDMin: 125 16:54:26 -1070.385145 0.1489 MDMin: 126 16:54:26 -1070.385185 0.1582 MDMin: 127 16:54:27 -1070.385228 0.1622 MDMin: 128 16:54:28 -1070.385262 0.1522 MDMin: 129 16:54:29 -1070.385291 0.1060 MDMin: 130 16:54:29 -1070.385330 0.1145 MDMin: 131 16:54:30 -1070.385375 0.1425 MDMin: 132 16:54:31 -1070.385407 0.1344 MDMin: 133 16:54:31 -1070.385434 0.0766 MDMin: 134 16:54:32 -1070.385472 0.0872 MDMin: 135 16:54:32 -1070.385519 0.1215 MDMin: 136 16:54:33 -1070.385555 0.1439 MDMin: 137 16:54:33 -1070.385581 0.0870 MDMin: 138 16:54:33 -1070.385617 0.0937 MDMin: 139 16:54:34 -1070.385656 0.1071 MDMin: 140 16:54:34 -1070.385695 0.1928 MDMin: 141 16:54:35 -1070.385728 0.2095 MDMin: 142 16:54:36 -1070.385746 0.1142 MDMin: 143 16:54:36 -1070.385785 0.1107 MDMin: 144 16:54:37 -1070.385839 0.1034 MDMin: 145 16:54:37 -1070.385897 0.2473 MDMin: 146 16:54:38 -1070.385948 0.3273 MDMin: 147 16:54:39 -1070.385971 0.1282 MDMin: 148 16:54:39 -1070.385999 0.1268 MDMin: 149 16:54:40 -1070.386040 0.1710 MDMin: 150 16:54:40 -1070.386081 0.2843 MDMin: 151 16:54:41 -1070.386106 0.2017 MDMin: 152 16:54:41 -1070.386130 0.1594 MDMin: 153 16:54:41 -1070.386163 0.2080 MDMin: 154 16:54:42 -1070.386199 0.2503 MDMin: 155 16:54:43 -1070.386229 0.2326 MDMin: 156 16:54:43 -1070.386257 0.2187 MDMin: 157 16:54:44 -1070.386285 0.2254 MDMin: 158 16:54:44 -1070.386315 0.2423 MDMin: 159 16:54:45 -1070.386345 0.2502 MDMin: 160 16:54:45 -1070.386374 0.2467 MDMin: 161 16:54:46 -1070.386403 0.2543 MDMin: 162 16:54:47 -1070.386431 0.2333 MDMin: 163 16:54:47 -1070.386459 0.2540 MDMin: 164 16:54:47 -1070.386488 0.2713 MDMin: 165 16:54:48 -1070.386515 0.2752 MDMin: 166 16:54:48 -1070.386543 0.2832 MDMin: 167 16:54:49 -1070.386570 0.2946 MDMin: 168 16:54:49 -1070.386597 0.3098 MDMin: 169 16:54:50 -1070.386624 0.3215 MDMin: 170 16:54:50 -1070.386651 0.3323 MDMin: 171 16:54:50 -1070.386677 0.3398 MDMin: 172 16:54:51 -1070.386703 0.3534 MDMin: 173 16:54:51 -1070.386730 0.3628 MDMin: 174 16:54:52 -1070.386755 0.3752 MDMin: 175 16:54:52 -1070.386781 0.3790 MDMin: 176 16:54:53 -1070.386806 0.3878 MDMin: 177 16:54:54 -1070.386832 0.3948 MDMin: 178 16:54:54 -1070.386857 0.4255 MDMin: 179 16:54:54 -1070.386881 0.3854 MDMin: 180 16:54:55 -1070.386904 0.3452 MDMin: 181 16:54:55 -1070.386930 0.4011 MDMin: 182 16:54:56 -1070.386956 0.4616 MDMin: 183 16:54:57 -1070.386979 0.4071 MDMin: 184 16:54:57 -1070.387001 0.3670 MDMin: 185 16:54:58 -1070.387026 0.4000 MDMin: 186 16:54:59 -1070.387051 0.4680 MDMin: 187 16:54:59 -1070.387074 0.4322 MDMin: 188 16:55:00 -1070.387095 0.3791 MDMin: 189 16:55:00 -1070.387119 0.3935 MDMin: 190 16:55:01 -1070.387143 0.4624 MDMin: 191 16:55:01 -1070.387165 0.4433 MDMin: 192 16:55:02 -1070.387186 0.3814 MDMin: 193 16:55:02 -1070.387208 0.3768 MDMin: 194 16:55:03 -1070.387232 0.4388 MDMin: 195 16:55:03 -1070.387254 0.4294 MDMin: 196 16:55:04 -1070.387274 0.3599 MDMin: 197 16:55:04 -1070.387295 0.3382 MDMin: 198 16:55:05 -1070.387317 0.3883 MDMin: 199 16:55:05 -1070.387338 0.3818 MDMin: 200 16:55:06 -1070.387357 0.3166 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1070.384536 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4796689613108356 Migration Energy: 0.07026937532987176 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:08 -1852.288385 2.2095 MDMin: 1 16:55:09 -1852.744375 1.0618 MDMin: 2 16:55:09 -1853.033954 0.5236 MDMin: 3 16:55:10 -1853.151753 0.3083 MDMin: 4 16:55:11 -1853.236743 0.2467 MDMin: 5 16:55:11 -1853.307048 0.3143 MDMin: 6 16:55:12 -1853.324021 0.4268 MDMin: 7 16:55:12 -1853.356678 0.1896 MDMin: 8 16:55:13 -1853.376239 0.2064 MDMin: 9 16:55:13 -1853.393370 0.1256 MDMin: 10 16:55:14 -1853.406831 0.1223 MDMin: 11 16:55:14 -1853.420440 0.1306 MDMin: 12 16:55:15 -1853.430964 0.1400 MDMin: 13 16:55:15 -1853.441173 0.1042 MDMin: 14 16:55:15 -1853.449237 0.0958 MDMin: 15 16:55:16 -1853.457885 0.0954 MDMin: 16 16:55:16 -1853.465349 0.1292 MDMin: 17 16:55:17 -1853.472258 0.1163 MDMin: 18 16:55:17 -1853.478351 0.0828 MDMin: 19 16:55:18 -1853.484460 0.0829 MDMin: 20 16:55:19 -1853.490684 0.1070 MDMin: 21 16:55:19 -1853.495495 0.1402 MDMin: 22 16:55:20 -1853.501250 0.0775 MDMin: 23 16:55:21 -1853.505860 0.0777 MDMin: 24 16:55:21 -1853.511124 0.0864 MDMin: 25 16:55:22 -1853.515035 0.1416 MDMin: 26 16:55:23 -1853.520124 0.0862 MDMin: 27 16:55:24 -1853.522381 0.0796 MDMin: 28 16:55:24 -1853.522508 0.0773 MDMin: 29 16:55:25 -1853.522649 0.1165 MDMin: 30 16:55:25 -1853.522752 0.1308 MDMin: 31 16:55:26 -1853.522818 0.0755 MDMin: 32 16:55:27 -1853.522907 0.0735 MDMin: 33 16:55:27 -1853.523022 0.0928 MDMin: 34 16:55:28 -1853.523127 0.1487 MDMin: 35 16:55:29 -1853.523187 0.0825 MDMin: 36 16:55:30 -1853.523248 0.0743 MDMin: 37 16:55:30 -1853.523335 0.0754 MDMin: 38 16:55:31 -1853.523431 0.1273 MDMin: 39 16:55:31 -1853.523500 0.1312 MDMin: 40 16:55:32 -1853.523548 0.0767 MDMin: 41 16:55:32 -1853.523615 0.0776 MDMin: 42 16:55:33 -1853.523704 0.1026 MDMin: 43 16:55:34 -1853.523784 0.1577 MDMin: 44 16:55:34 -1853.523832 0.0838 MDMin: 45 16:55:35 -1853.523885 0.0797 MDMin: 46 16:55:35 -1853.523959 0.0828 MDMin: 47 16:55:36 -1853.524041 0.1381 MDMin: 48 16:55:36 -1853.524100 0.1311 MDMin: 49 16:55:37 -1853.524144 0.0804 MDMin: 50 16:55:37 -1853.524207 0.0806 MDMin: 51 16:55:38 -1853.524290 0.1091 MDMin: 52 16:55:39 -1853.524365 0.1604 MDMin: 53 16:55:39 -1853.524410 0.0789 MDMin: 54 16:55:39 -1853.524464 0.0782 MDMin: 55 16:55:40 -1853.524539 0.0852 MDMin: 56 16:55:40 -1853.524620 0.1417 MDMin: 57 16:55:41 -1853.524676 0.1128 MDMin: 58 16:55:42 -1853.524722 0.0818 MDMin: 59 16:55:42 -1853.524789 0.0850 MDMin: 60 16:55:43 -1853.524873 0.1135 MDMin: 61 16:55:44 -1853.524945 0.1439 MDMin: 62 16:55:44 -1853.524990 0.0974 MDMin: 63 16:55:45 -1853.525049 0.1011 MDMin: 64 16:55:46 -1853.525130 0.1123 MDMin: 65 16:55:46 -1853.525211 0.2019 MDMin: 66 16:55:47 -1853.525262 0.1355 MDMin: 67 16:55:48 -1853.525313 0.1117 MDMin: 68 16:55:48 -1853.525385 0.1300 MDMin: 69 16:55:48 -1853.525467 0.2331 MDMin: 70 16:55:49 -1853.525529 0.2198 MDMin: 71 16:55:50 -1853.525575 0.1158 MDMin: 72 16:55:50 -1853.525639 0.1218 MDMin: 73 16:55:50 -1853.525722 0.2110 MDMin: 74 16:55:51 -1853.525792 0.2482 MDMin: 75 16:55:51 -1853.525838 0.1226 MDMin: 76 16:55:51 -1853.525897 0.1248 MDMin: 77 16:55:52 -1853.525975 0.1848 MDMin: 78 16:55:53 -1853.526050 0.2873 MDMin: 79 16:55:53 -1853.526099 0.1632 MDMin: 80 16:55:54 -1853.526153 0.1342 MDMin: 81 16:55:54 -1853.526225 0.1746 MDMin: 82 16:55:55 -1853.526302 0.2807 MDMin: 83 16:55:55 -1853.526357 0.2080 MDMin: 84 16:55:55 -1853.526406 0.1373 MDMin: 85 16:55:56 -1853.526472 0.1539 MDMin: 86 16:55:56 -1853.526549 0.2521 MDMin: 87 16:55:57 -1853.526611 0.2445 MDMin: 88 16:55:57 -1853.526658 0.1449 MDMin: 89 16:55:58 -1853.526717 0.1379 MDMin: 90 16:55:58 -1853.526792 0.2175 MDMin: 91 16:55:59 -1853.526858 0.2538 MDMin: 92 16:55:59 -1853.526906 0.1671 MDMin: 93 16:56:00 -1853.526959 0.1363 MDMin: 94 16:56:00 -1853.527027 0.1838 MDMin: 95 16:56:00 -1853.527094 0.2663 MDMin: 96 16:56:01 -1853.527145 0.2157 MDMin: 97 16:56:02 -1853.527193 0.1661 MDMin: 98 16:56:02 -1853.527253 0.1930 MDMin: 99 16:56:03 -1853.527319 0.2817 MDMin: 100 16:56:03 -1853.527373 0.2755 MDMin: 101 16:56:04 -1853.527417 0.1977 MDMin: 102 16:56:04 -1853.527470 0.1965 MDMin: 103 16:56:05 -1853.527531 0.2716 MDMin: 104 16:56:06 -1853.527585 0.2978 MDMin: 105 16:56:06 -1853.527629 0.2421 MDMin: 106 16:56:07 -1853.527675 0.2280 MDMin: 107 16:56:07 -1853.527730 0.3092 MDMin: 108 16:56:08 -1853.527783 0.3852 MDMin: 109 16:56:08 -1853.527825 0.3368 MDMin: 110 16:56:09 -1853.527866 0.2856 MDMin: 111 16:56:10 -1853.527915 0.3515 MDMin: 112 16:56:10 -1853.527965 0.4418 MDMin: 113 16:56:11 -1853.528006 0.4161 MDMin: 114 16:56:11 -1853.528043 0.3293 MDMin: 115 16:56:11 -1853.528087 0.3714 MDMin: 116 16:56:12 -1853.528133 0.4639 MDMin: 117 16:56:12 -1853.528172 0.4673 MDMin: 118 16:56:13 -1853.528206 0.3589 MDMin: 119 16:56:14 -1853.528245 0.3765 MDMin: 120 16:56:14 -1853.528287 0.4629 MDMin: 121 16:56:15 -1853.528325 0.4928 MDMin: 122 16:56:16 -1853.528357 0.3781 MDMin: 123 16:56:16 -1853.528391 0.3729 MDMin: 124 16:56:17 -1853.528429 0.4474 MDMin: 125 16:56:18 -1853.528464 0.4941 MDMin: 126 16:56:19 -1853.528494 0.3810 MDMin: 127 16:56:19 -1853.528524 0.3537 MDMin: 128 16:56:19 -1853.528559 0.4097 MDMin: 129 16:56:20 -1853.528591 0.4537 MDMin: 130 16:56:21 -1853.528617 0.3428 MDMin: 131 16:56:21 -1853.528645 0.2999 MDMin: 132 16:56:22 -1853.528675 0.3215 MDMin: 133 16:56:22 -1853.528702 0.4029 MDMin: 134 16:56:23 -1853.528726 0.3536 MDMin: 135 16:56:23 -1853.528750 0.3694 MDMin: 136 16:56:24 -1853.528776 0.4144 MDMin: 137 16:56:24 -1853.528801 0.4819 MDMin: 138 16:56:25 -1853.528822 0.4106 MDMin: 139 16:56:25 -1853.528844 0.4094 MDMin: 140 16:56:26 -1853.528867 0.4347 MDMin: 141 16:56:26 -1853.528890 0.4973 MDMin: 142 16:56:27 -1853.528910 0.4267 MDMin: 143 16:56:28 -1853.528929 0.4212 MDMin: 144 16:56:28 -1853.528950 0.4355 MDMin: 145 16:56:29 -1853.528970 0.4998 MDMin: 146 16:56:29 -1853.528988 0.4328 MDMin: 147 16:56:30 -1853.529006 0.4264 MDMin: 148 16:56:30 -1853.529025 0.4321 MDMin: 149 16:56:31 -1853.529043 0.5009 MDMin: 150 16:56:31 -1853.529060 0.4400 MDMin: 151 16:56:32 -1853.529075 0.4331 MDMin: 152 16:56:32 -1853.529092 0.4364 MDMin: 153 16:56:33 -1853.529109 0.5064 MDMin: 154 16:56:34 -1853.529124 0.4621 MDMin: 155 16:56:35 -1853.529138 0.4466 MDMin: 156 16:56:35 -1853.529153 0.4520 MDMin: 157 16:56:36 -1853.529168 0.5181 MDMin: 158 16:56:37 -1853.529181 0.4900 MDMin: 159 16:56:38 -1853.529194 0.4674 MDMin: 160 16:56:38 -1853.529207 0.4728 MDMin: 161 16:56:39 -1853.529220 0.5352 MDMin: 162 16:56:39 -1853.529233 0.5222 MDMin: 163 16:56:40 -1853.529244 0.4945 MDMin: 164 16:56:40 -1853.529256 0.4974 MDMin: 165 16:56:41 -1853.529268 0.5558 MDMin: 166 16:56:42 -1853.529279 0.5557 MDMin: 167 16:56:42 -1853.529289 0.5249 MDMin: 168 16:56:43 -1853.529299 0.5232 MDMin: 169 16:56:43 -1853.529310 0.5773 MDMin: 170 16:56:44 -1853.529320 0.5882 MDMin: 171 16:56:44 -1853.529329 0.5568 MDMin: 172 16:56:45 -1853.529338 0.5494 MDMin: 173 16:56:46 -1853.529348 0.5992 MDMin: 174 16:56:47 -1853.529357 0.6191 MDMin: 175 16:56:48 -1853.529365 0.5891 MDMin: 176 16:56:48 -1853.529373 0.5752 MDMin: 177 16:56:49 -1853.529381 0.6200 MDMin: 178 16:56:50 -1853.529389 0.6468 MDMin: 179 16:56:50 -1853.529397 0.6199 MDMin: 180 16:56:51 -1853.529404 0.6002 MDMin: 181 16:56:52 -1853.529411 0.6408 MDMin: 182 16:56:52 -1853.529418 0.6745 MDMin: 183 16:56:53 -1853.529425 0.6532 MDMin: 184 16:56:53 -1853.529431 0.6292 MDMin: 185 16:56:54 -1853.529438 0.6667 MDMin: 186 16:56:54 -1853.529444 0.7072 MDMin: 187 16:56:55 -1853.529450 0.6939 MDMin: 188 16:56:56 -1853.529456 0.6663 MDMin: 189 16:56:56 -1853.529462 0.7006 MDMin: 190 16:56:57 -1853.529468 0.7472 MDMin: 191 16:56:57 -1853.529473 0.7434 MDMin: 192 16:56:58 -1853.529478 0.7130 MDMin: 193 16:56:58 -1853.529483 0.7440 MDMin: 194 16:56:59 -1853.529488 0.7948 MDMin: 195 16:56:59 -1853.529493 0.7996 MDMin: 196 16:57:00 -1853.529498 0.7657 MDMin: 197 16:57:00 -1853.529502 0.7921 MDMin: 198 16:57:01 -1853.529507 0.8460 MDMin: 199 16:57:01 -1853.529511 0.8596 MDMin: 200 16:57:02 -1853.529515 0.8237 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1853.669669 Iterations: 16 Function evaluations: 32 Formation Energy: 0.18861274174582832 Migration Energy: -0.1524239963528089 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:57:10 -2944.408665 2.5616 MDMin: 1 16:57:10 -2945.110517 1.3836 MDMin: 2 16:57:11 -2945.646548 0.6454 MDMin: 3 16:57:11 -2945.816652 0.4817 MDMin: 4 16:57:12 -2945.935294 0.2781 MDMin: 5 16:57:13 -2946.042652 0.4558 MDMin: 6 16:57:14 -2946.125210 0.4128 MDMin: 7 16:57:14 -2946.204133 0.3085 MDMin: 8 16:57:14 -2946.268959 0.2541 MDMin: 9 16:57:15 -2946.333576 0.3634 MDMin: 10 16:57:16 -2946.385860 0.5268 MDMin: 11 16:57:16 -2946.441896 0.3386 MDMin: 12 16:57:17 -2946.486228 0.2980 MDMin: 13 16:57:18 -2946.533030 0.4381 MDMin: 14 16:57:18 -2946.572159 0.6472 MDMin: 15 16:57:19 -2946.611457 0.4296 MDMin: 16 16:57:19 -2946.642931 0.3232 MDMin: 17 16:57:20 -2946.678644 0.4649 MDMin: 18 16:57:21 -2946.710885 0.7078 MDMin: 19 16:57:21 -2946.738112 0.5100 MDMin: 20 16:57:22 -2946.760401 0.3082 MDMin: 21 16:57:23 -2946.787885 0.4195 MDMin: 22 16:57:23 -2946.815833 0.6815 MDMin: 23 16:57:24 -2946.835917 0.5723 MDMin: 24 16:57:24 -2946.851429 0.2498 MDMin: 25 16:57:24 -2946.872886 0.3208 MDMin: 26 16:57:25 -2946.897974 0.5917 MDMin: 27 16:57:26 -2946.915007 0.6365 MDMin: 28 16:57:26 -2946.925714 0.1638 MDMin: 29 16:57:27 -2946.943106 0.2042 MDMin: 30 16:57:28 -2946.966522 0.4567 MDMin: 31 16:57:28 -2946.983565 0.7265 MDMin: 32 16:57:29 -2946.991240 0.0915 MDMin: 33 16:57:30 -2947.005659 0.1103 MDMin: 34 16:57:30 -2947.027050 0.2926 MDMin: 35 16:57:31 -2947.004058 0.7299 MDMin: 36 16:57:31 -2947.052705 0.1728 MDMin: 37 16:57:32 -2947.054297 0.1247 MDMin: 38 16:57:33 -2947.049862 0.2495 MDMin: 39 16:57:33 -2947.025884 0.5227 MDMin: 40 16:57:34 -2947.045155 0.3333 MDMin: 41 16:57:35 -2947.055870 0.1058 MDMin: 42 16:57:35 -2947.054825 0.1641 MDMin: 43 16:57:36 -2947.042423 0.3693 MDMin: 44 16:57:37 -2947.023879 0.5633 MDMin: 45 16:57:37 -2947.057248 0.0928 MDMin: 46 16:57:37 -2947.057175 0.1225 MDMin: 47 16:57:38 -2947.050525 0.2781 MDMin: 48 16:57:38 -2947.016267 0.6317 MDMin: 49 16:57:39 -2947.053803 0.2338 MDMin: 50 16:57:40 -2947.058084 0.1351 MDMin: 51 16:57:41 -2947.055850 0.2080 MDMin: 52 16:57:41 -2947.036933 0.4726 MDMin: 53 16:57:42 -2947.035120 0.4767 MDMin: 54 16:57:42 -2947.059721 0.1050 MDMin: 55 16:57:43 -2947.059426 0.1284 MDMin: 56 16:57:44 -2947.050597 0.3372 MDMin: 57 16:57:45 -2947.010745 0.6686 MDMin: 58 16:57:45 -2947.058417 0.2111 MDMin: 59 16:57:46 -2947.059893 0.1561 MDMin: 60 16:57:48 -2947.054862 0.2979 MDMin: 61 16:57:48 -2947.027541 0.5683 MDMin: 62 16:57:49 -2947.047264 0.4044 MDMin: 63 16:57:50 -2947.060395 0.1755 MDMin: 64 16:57:51 -2947.058806 0.2381 MDMin: 65 16:57:51 -2947.040863 0.4817 MDMin: 66 16:57:52 -2947.028468 0.5862 MDMin: 67 16:57:53 -2947.060050 0.2215 MDMin: 68 16:57:53 -2947.060059 0.2233 MDMin: 69 16:57:54 -2947.047944 0.4365 MDMin: 70 16:57:54 -2947.022011 0.6641 MDMin: 71 16:57:55 -2947.055793 0.3491 MDMin: 72 16:57:56 -2947.059762 0.2572 MDMin: 73 16:57:56 -2947.053688 0.3920 MDMin: 74 16:57:57 -2947.031901 0.6156 MDMin: 75 16:57:58 -2947.042055 0.5351 MDMin: 76 16:57:58 -2947.059248 0.2880 MDMin: 77 16:57:59 -2947.057461 0.3435 MDMin: 78 16:57:59 -2947.038880 0.5749 MDMin: 79 16:58:00 -2947.032945 0.6404 MDMin: 80 16:58:00 -2947.057741 0.3333 MDMin: 81 16:58:01 -2947.058201 0.3296 MDMin: 82 16:58:02 -2947.044967 0.5303 MDMin: 83 16:58:03 -2947.030859 0.6772 MDMin: 84 16:58:03 -2947.054111 0.4107 MDMin: 85 16:58:04 -2947.058302 0.3248 MDMin: 86 16:58:05 -2947.050358 0.4622 MDMin: 87 16:58:06 -2947.026330 0.7265 MDMin: 88 16:58:06 -2947.053756 0.4100 MDMin: 89 16:58:07 -2947.059299 0.2941 MDMin: 90 16:58:08 -2947.051404 0.4399 MDMin: 91 16:58:09 -2947.023458 0.7606 MDMin: 92 16:58:09 -2947.053200 0.4172 MDMin: 93 16:58:10 -2947.060278 0.2634 MDMin: 94 16:58:11 -2947.053458 0.4053 MDMin: 95 16:58:11 -2947.023173 0.7698 MDMin: 96 16:58:12 -2947.038424 0.5950 MDMin: 97 16:58:13 -2947.060316 0.2592 MDMin: 98 16:58:14 -2947.057007 0.3406 MDMin: 99 16:58:14 -2947.032800 0.6697 MDMin: 100 16:58:15 -2947.022709 0.7613 MDMin: 101 16:58:16 -2947.060588 0.2603 MDMin: 102 16:58:17 -2947.059425 0.2974 MDMin: 103 16:58:17 -2947.041474 0.5869 MDMin: 104 16:58:18 -2947.018519 0.8219 MDMin: 105 16:58:18 -2947.059923 0.2900 MDMin: 106 16:58:19 -2947.060635 0.3104 MDMin: 107 16:58:20 -2947.049120 0.5935 MDMin: 108 16:58:21 -2947.030063 0.9602 MDMin: 109 16:58:21 -2947.059127 0.4803 MDMin: 110 16:58:22 -2947.061943 0.4056 MDMin: 111 16:58:22 -2947.056306 0.7047 MDMin: 112 16:58:23 -2947.045570 1.1340 MDMin: 113 16:58:24 -2947.059792 0.6980 MDMin: 114 16:58:24 -2947.063684 0.4901 MDMin: 115 16:58:25 -2947.061724 0.7399 MDMin: 116 16:58:26 -2947.056731 1.1885 MDMin: 117 16:58:26 -2947.062071 0.8791 MDMin: 118 16:58:27 -2947.065392 0.5290 MDMin: 119 16:58:28 -2947.064993 0.7190 MDMin: 120 16:58:28 -2947.063032 1.1603 MDMin: 121 16:58:29 -2947.064712 0.9897 MDMin: 122 16:58:30 -2947.066781 0.5693 MDMin: 123 16:58:31 -2947.066876 0.6951 MDMin: 124 16:58:31 -2947.066309 1.1074 MDMin: 125 16:58:32 -2947.066846 1.1067 MDMin: 126 16:58:33 -2947.067794 0.6025 MDMin: 127 16:58:34 -2947.068054 0.3297 MDMin: 128 16:58:35 -2947.068259 0.3602 MDMin: 129 16:58:36 -2947.067942 1.0271 MDMin: 130 16:58:37 -2947.063929 2.1726 MDMin: 131 16:58:37 -2947.068871 0.5890 MDMin: 132 16:58:38 -2947.068965 0.6710 MDMin: 133 16:58:39 -2947.068241 1.4111 MDMin: 134 16:58:39 -2947.066481 2.3479 MDMin: 135 16:58:40 -2947.069627 0.4551 MDMin: 136 16:58:40 -2947.069799 0.4806 MDMin: 137 16:58:41 -2947.069421 0.7515 MDMin: 138 16:58:41 -2947.062868 2.1993 MDMin: 139 16:58:42 -2947.062337 2.1533 MDMin: 140 16:58:42 -2947.070668 0.5382 MDMin: 141 16:58:43 -2947.070867 0.5250 MDMin: 142 16:58:44 -2947.070884 0.4795 MDMin: 143 16:58:44 -2947.061430 1.9981 MDMin: 144 16:58:45 -2947.071701 0.4149 MDMin: 145 16:58:46 -2947.071839 0.4200 MDMin: 146 16:58:46 -2947.072070 0.4329 MDMin: 147 16:58:47 -2947.072191 0.7224 MDMin: 148 16:58:47 -2947.067696 2.7589 MDMin: 149 16:58:47 -2947.072711 0.6553 MDMin: 150 16:58:48 -2947.072828 0.6631 MDMin: 151 16:58:49 -2947.072333 1.3458 MDMin: 152 16:58:49 -2947.070911 2.3160 MDMin: 153 16:58:50 -2947.073434 0.4437 MDMin: 154 16:58:51 -2947.073604 0.4338 MDMin: 155 16:58:51 -2947.073541 0.6305 MDMin: 156 16:58:52 -2947.070636 2.1820 MDMin: 157 16:58:53 -2947.070348 2.1124 MDMin: 158 16:58:54 -2947.074439 0.4841 MDMin: 159 16:58:54 -2947.074608 0.5207 MDMin: 160 16:58:55 -2947.074512 1.3285 MDMin: 161 16:58:55 -2947.071801 4.2984 MDMin: 162 16:58:56 -2947.074962 1.4996 MDMin: 163 16:58:57 -2947.075408 0.4522 MDMin: 164 16:58:57 -2947.075547 0.4329 MDMin: 165 16:58:58 -2947.075085 1.4344 MDMin: 166 16:58:58 -2947.070753 3.3436 MDMin: 167 16:58:59 -2947.076001 0.6328 MDMin: 168 16:59:00 -2947.076252 0.5863 MDMin: 169 16:59:00 -2947.076098 1.4614 MDMin: 170 16:59:01 -2947.075127 2.8373 MDMin: 171 16:59:01 -2947.076616 1.5750 MDMin: 172 16:59:02 -2947.076953 0.8912 MDMin: 173 16:59:03 -2947.077084 1.6558 MDMin: 174 16:59:04 -2947.077111 3.0031 MDMin: 175 16:59:05 -2947.077376 2.4509 MDMin: 176 16:59:06 -2947.077557 0.9497 MDMin: 177 16:59:07 -2947.077712 1.5055 MDMin: 178 16:59:08 -2947.077894 2.8277 MDMin: 179 16:59:08 -2947.078033 3.2274 MDMin: 180 16:59:10 -2947.078136 0.9844 MDMin: 181 16:59:11 -2947.078285 1.2659 MDMin: 182 16:59:11 -2947.078494 2.4593 MDMin: 183 16:59:12 -2947.078650 3.9013 MDMin: 184 16:59:13 -2947.078733 1.1208 MDMin: 185 16:59:14 -2947.078868 1.0873 MDMin: 186 16:59:14 -2947.079075 1.9859 MDMin: 187 16:59:15 -2947.079253 3.9220 MDMin: 188 16:59:16 -2947.079337 1.0947 MDMin: 189 16:59:16 -2947.079454 0.9684 MDMin: 190 16:59:17 -2947.079648 1.3979 MDMin: 191 16:59:17 -2947.079848 3.3549 MDMin: 192 16:59:18 -2947.079948 1.4527 MDMin: 193 16:59:19 -2947.080040 0.9611 MDMin: 194 16:59:20 -2947.080219 1.0148 MDMin: 195 16:59:20 -2947.080461 1.9906 MDMin: 196 16:59:21 -2947.080614 1.9005 MDMin: 197 16:59:21 -2947.080683 0.9537 MDMin: 198 16:59:22 -2947.080858 0.8438 MDMin: 199 16:59:23 -2947.081128 1.1089 MDMin: 200 16:59:23 -2947.081378 3.5763 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2947.327381 Iterations: 18 Function evaluations: 36 Formation Energy: -0.9088492969171966 Migration Energy: -0.27349086582717064 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.07026937532987176, 0.4796689613108356] [6, -0.1524239963528089, 0.18861274174582832] [7, -0.27349086582717064, -0.9088492969171966] [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: [0.07026937532987176, -0.1524239963528089] Fitting Results: (array([-0.45832148, 66.07385753]), 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: [-0.1524239963528089, -0.27349086582717064] Fitting Results: (array([-0.47939987, 70.62678918]), 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: [0.07026937532987176, -0.1524239963528089, -0.27349086582717064] Fitting Results: (array([-0.46777087, 67.39540965]), array([1.72329252e-05]), 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: [0.4796689613108356, 0.18861274174582832] Fitting Results: (array([-0.21118976, 86.35733987]), 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: [0.18861274174582832, -0.9088492969171966] Fitting Results: (array([ -2.77539891, 640.22651591]), 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: [0.4796689613108356, 0.18861274174582832, -0.9088492969171966] Fitting Results: (array([ -1.36071849, 247.12561831]), array([0.25502992]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-0.47939987217726615, 0.01162899742815876] Vacancy Formation Energy: [-2.7753989059818687, 1.414680413562448] 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" -0.47939987217726615 "source-unit" "eV" "source-std-uncert-value" 0.01162899742815876 } "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" 2.860342010855675 "source-unit" "angstrom" } "host-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-c" { "source-value" 2.860342010855675 "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" -2.7753989059818687 "source-unit" "eV" "source-std-uncert-value" 1.414680413562448 } "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" 2.860342010855675 "source-unit" "angstrom" } "host-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "host-c" { "source-value" 2.860342010855675 "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" -8.601883330470164 "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" 2.860342010855675 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.860342010855675 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.860342010855675 "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" ] } } ]