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 MJ_MorrisAgaLevashov_2008_Fe__MO_857282754307_003 bcc [2.8599998205900192] 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 17:06:30 -380.331550 0.6838 MDMin: 1 17:06:30 -380.417688 0.5779 MDMin: 2 17:06:30 -380.557282 0.3810 MDMin: 3 17:06:30 -380.651635 0.1585 MDMin: 4 17:06:30 -380.680426 0.1594 MDMin: 5 17:06:30 -380.681457 0.1190 MDMin: 6 17:06:30 -380.683953 0.1027 MDMin: 7 17:06:31 -380.686440 0.0811 MDMin: 8 17:06:31 -380.687771 0.0689 MDMin: 9 17:06:31 -380.688536 0.0614 MDMin: 10 17:06:31 -380.689293 0.0533 MDMin: 11 17:06:31 -380.689962 0.0454 MDMin: 12 17:06:31 -380.690401 0.0397 MDMin: 13 17:06:31 -380.690688 0.0397 MDMin: 14 17:06:31 -380.690986 0.0401 MDMin: 15 17:06:32 -380.691276 0.0410 MDMin: 16 17:06:33 -380.691478 0.0422 MDMin: 17 17:06:33 -380.691589 0.0435 MDMin: 18 17:06:34 -380.691703 0.0454 MDMin: 19 17:06:36 -380.691825 0.0490 MDMin: 20 17:06:37 -380.691923 0.0540 MDMin: 21 17:06:37 -380.691978 0.0588 MDMin: 22 17:06:38 -380.692020 0.0642 MDMin: 23 17:06:39 -380.692067 0.0727 MDMin: 24 17:06:40 -380.692114 0.0858 MDMin: 25 17:06:40 -380.692150 0.1023 MDMin: 26 17:06:41 -380.692173 0.1187 MDMin: 27 17:06:42 -380.692191 0.1371 MDMin: 28 17:06:42 -380.692210 0.1621 MDMin: 29 17:06:43 -380.692229 0.1937 MDMin: 30 17:06:43 -380.692244 0.2229 MDMin: 31 17:06:44 -380.692256 0.2350 MDMin: 32 17:06:45 -380.692266 0.2228 MDMin: 33 17:06:46 -380.692274 0.1994 MDMin: 34 17:06:46 -380.692283 0.1758 MDMin: 35 17:06:47 -380.692290 0.1554 MDMin: 36 17:06:47 -380.692296 0.1395 MDMin: 37 17:06:48 -380.692302 0.1255 MDMin: 38 17:06:48 -380.692308 0.1124 MDMin: 39 17:06:49 -380.692314 0.1005 MDMin: 40 17:06:49 -380.692319 0.0908 MDMin: 41 17:06:50 -380.692323 0.0826 MDMin: 42 17:06:51 -380.692327 0.0742 MDMin: 43 17:06:52 -380.692332 0.0660 MDMin: 44 17:06:53 -380.692335 0.0597 MDMin: 45 17:06:53 -380.692339 0.0552 MDMin: 46 17:06:54 -380.692342 0.0505 MDMin: 47 17:06:55 -380.692345 0.0453 MDMin: 48 17:06:55 -380.692349 0.0407 MDMin: 49 17:06:56 -380.692351 0.0374 MDMin: 50 17:06:57 -380.692354 0.0342 MDMin: 51 17:06:58 -380.692357 0.0307 MDMin: 52 17:06:58 -380.692360 0.0273 MDMin: 53 17:06:59 -380.692362 0.0254 MDMin: 54 17:07:00 -380.692364 0.0254 MDMin: 55 17:07:00 -380.692366 0.0253 MDMin: 56 17:07:01 -380.692368 0.0252 MDMin: 57 17:07:01 -380.692370 0.0251 MDMin: 58 17:07:02 -380.692372 0.0250 MDMin: 59 17:07:03 -380.692373 0.0249 MDMin: 60 17:07:04 -380.692375 0.0248 MDMin: 61 17:07:05 -380.692377 0.0246 MDMin: 62 17:07:06 -380.692378 0.0244 MDMin: 63 17:07:06 -380.692379 0.0243 MDMin: 64 17:07:07 -380.692380 0.0241 MDMin: 65 17:07:08 -380.692382 0.0239 MDMin: 66 17:07:09 -380.692383 0.0236 MDMin: 67 17:07:10 -380.692338 0.0556 MDMin: 68 17:07:11 -380.692306 0.0537 MDMin: 69 17:07:12 -380.692234 0.0522 MDMin: 70 17:07:13 -380.692113 0.0487 MDMin: 71 17:07:13 -380.691944 0.0423 MDMin: 72 17:07:14 -380.691753 0.0336 MDMin: 73 17:07:15 -380.691676 0.0301 MDMin: 74 17:07:15 -380.691661 0.0298 MDMin: 75 17:07:16 -380.691610 0.0293 MDMin: 76 17:07:17 -380.691578 0.0290 MDMin: 77 17:07:18 -380.691529 0.0284 MDMin: 78 17:07:18 -380.691462 0.0277 MDMin: 79 17:07:19 -380.691393 0.0268 MDMin: 80 17:07:19 -380.691350 0.0291 MDMin: 81 17:07:20 -380.691331 0.0303 MDMin: 82 17:07:20 -380.691299 0.0326 MDMin: 83 17:07:21 -380.691256 0.0361 MDMin: 84 17:07:22 -380.691208 0.0408 MDMin: 85 17:07:23 -380.691171 0.0456 MDMin: 86 17:07:23 -380.691154 0.0481 MDMin: 87 17:07:24 -380.691141 0.0503 MDMin: 88 17:07:24 -380.691121 0.0538 MDMin: 89 17:07:24 -380.691098 0.0584 MDMin: 90 17:07:24 -380.691076 0.0660 MDMin: 91 17:07:25 -380.691062 0.0791 MDMin: 92 17:07:25 -380.691053 0.0897 MDMin: 93 17:07:25 -380.691043 0.1050 MDMin: 94 17:07:26 -380.691031 0.1283 MDMin: 95 17:07:26 -380.691020 0.1586 MDMin: 96 17:07:26 -380.691011 0.1866 MDMin: 97 17:07:27 -380.691005 0.2025 MDMin: 98 17:07:27 -380.691000 0.2053 MDMin: 99 17:07:27 -380.690995 0.1913 MDMin: 100 17:07:28 -380.690990 0.1729 MDMin: 101 17:07:29 -380.690986 0.1581 MDMin: 102 17:07:29 -380.690983 0.1469 MDMin: 103 17:07:30 -380.690981 0.1338 MDMin: 104 17:07:31 -380.690978 0.1192 MDMin: 105 17:07:32 -380.690976 0.1071 MDMin: 106 17:07:32 -380.690975 0.0995 MDMin: 107 17:07:33 -380.690974 0.0915 MDMin: 108 17:07:33 -380.690973 0.0813 MDMin: 109 17:07:35 -380.690972 0.0711 MDMin: 110 17:07:35 -380.690972 0.0648 MDMin: 111 17:07:36 -380.690972 0.0604 MDMin: 112 17:07:37 -380.690972 0.0543 MDMin: 113 17:07:37 -380.690973 0.0468 MDMin: 114 17:07:38 -380.690974 0.0407 MDMin: 115 17:07:39 -380.690975 0.0381 MDMin: 116 17:07:40 -380.690976 0.0348 MDMin: 117 17:07:41 -380.690977 0.0302 MDMin: 118 17:07:42 -380.690979 0.0257 MDMin: 119 17:07:43 -380.690981 0.0257 MDMin: 120 17:07:43 -380.690981 0.0258 MDMin: 121 17:07:44 -380.690983 0.0258 MDMin: 122 17:07:45 -380.690986 0.0258 MDMin: 123 17:07:45 -380.690990 0.0257 MDMin: 124 17:07:46 -380.690994 0.0254 MDMin: 125 17:07:47 -380.690995 0.0254 MDMin: 126 17:07:47 -380.690997 0.0252 MDMin: 127 17:07:48 -380.691000 0.0249 MDMin: 128 17:07:50 -380.691004 0.0245 MDMin: 129 17:07:50 -380.691007 0.0241 MDMin: 130 17:07:51 -380.691008 0.0240 MDMin: 131 17:07:52 -380.691010 0.0237 MDMin: 132 17:07:52 -380.691012 0.0234 MDMin: 133 17:07:53 -380.691013 0.0232 MDMin: 134 17:07:53 -380.691015 0.0230 MDMin: 135 17:07:54 -380.691016 0.0227 MDMin: 136 17:07:55 -380.691018 0.0224 MDMin: 137 17:07:56 -380.691020 0.0221 MDMin: 138 17:07:56 -380.691021 0.0218 MDMin: 139 17:07:57 -380.691022 0.0216 MDMin: 140 17:07:58 -380.691024 0.0214 MDMin: 141 17:07:58 -380.691025 0.0210 MDMin: 142 17:07:59 -380.691027 0.0207 MDMin: 143 17:08:00 -380.691025 0.0445 MDMin: 144 17:08:01 -380.691023 0.0375 MDMin: 145 17:08:02 -380.691016 0.0416 MDMin: 146 17:08:03 -380.691004 0.0488 MDMin: 147 17:08:04 -380.690987 0.0581 MDMin: 148 17:08:05 -380.690971 0.0678 MDMin: 149 17:08:07 -380.690964 0.0743 MDMin: 150 17:08:08 -380.690963 0.0751 MDMin: 151 17:08:08 -380.690963 0.0751 MDMin: 152 17:08:10 -380.690964 0.0749 MDMin: 153 17:08:11 -380.690967 0.0738 MDMin: 154 17:08:12 -380.690971 0.0713 MDMin: 155 17:08:13 -380.690976 0.0685 MDMin: 156 17:08:14 -380.690980 0.0660 MDMin: 157 17:08:14 -380.690986 0.0626 MDMin: 158 17:08:15 -380.690995 0.0577 MDMin: 159 17:08:16 -380.691004 0.0527 MDMin: 160 17:08:17 -380.691011 0.0495 MDMin: 161 17:08:18 -380.691019 0.0462 MDMin: 162 17:08:18 -380.691029 0.0418 MDMin: 163 17:08:19 -380.691043 0.0368 MDMin: 164 17:08:20 -380.691055 0.0330 MDMin: 165 17:08:21 -380.691062 0.0308 MDMin: 166 17:08:22 -380.691073 0.0279 MDMin: 167 17:08:22 -380.691088 0.0242 MDMin: 168 17:08:23 -380.691105 0.0207 MDMin: 169 17:08:24 -380.691116 0.0202 MDMin: 170 17:08:26 -380.691124 0.0200 MDMin: 171 17:08:27 -380.691136 0.0197 MDMin: 172 17:08:28 -380.691153 0.0199 MDMin: 173 17:08:30 -380.691171 0.0203 MDMin: 174 17:08:31 -380.691183 0.0206 MDMin: 175 17:08:32 -380.691191 0.0209 MDMin: 176 17:08:33 -380.691203 0.0213 MDMin: 177 17:08:33 -380.691219 0.0220 MDMin: 178 17:08:33 -380.691236 0.0228 MDMin: 179 17:08:34 -380.691248 0.0235 MDMin: 180 17:08:35 -380.691256 0.0241 MDMin: 181 17:08:36 -380.691267 0.0250 MDMin: 182 17:08:37 -380.691281 0.0264 MDMin: 183 17:08:38 -380.691295 0.0282 MDMin: 184 17:08:38 -380.691307 0.0300 MDMin: 185 17:08:39 -380.691315 0.0316 MDMin: 186 17:08:40 -380.691324 0.0337 MDMin: 187 17:08:40 -380.691336 0.0368 MDMin: 188 17:08:41 -380.691348 0.0411 MDMin: 189 17:08:41 -380.691358 0.0457 MDMin: 190 17:08:42 -380.691366 0.0501 MDMin: 191 17:08:42 -380.691374 0.0556 MDMin: 192 17:08:43 -380.691383 0.0633 MDMin: 193 17:08:45 -380.691393 0.0736 MDMin: 194 17:08:46 -380.691401 0.0850 MDMin: 195 17:08:46 -380.691408 0.0960 MDMin: 196 17:08:48 -380.691415 0.1072 MDMin: 197 17:08:49 -380.691422 0.1189 MDMin: 198 17:08:50 -380.691430 0.1277 MDMin: 199 17:08:52 -380.691436 0.1300 MDMin: 200 17:08:52 -380.691442 0.1302 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 380.749480 Iterations: 14 Function evaluations: 28 Formation Energy: 1.3672749250192169 Migration Energy: 0.6433083073192734 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:08:54 -660.101344 0.6845 MDMin: 1 17:08:55 -660.187530 0.5773 MDMin: 2 17:08:56 -660.327089 0.3805 MDMin: 3 17:08:57 -660.421517 0.1580 MDMin: 4 17:08:58 -660.450224 0.1589 MDMin: 5 17:08:59 -660.451283 0.1183 MDMin: 6 17:08:59 -660.453847 0.1024 MDMin: 7 17:09:00 -660.456443 0.0808 MDMin: 8 17:09:02 -660.457907 0.0682 MDMin: 9 17:09:03 -660.458710 0.0609 MDMin: 10 17:09:04 -660.459504 0.0530 MDMin: 11 17:09:04 -660.460222 0.0453 MDMin: 12 17:09:05 -660.460715 0.0396 MDMin: 13 17:09:06 -660.461039 0.0399 MDMin: 14 17:09:06 -660.461365 0.0404 MDMin: 15 17:09:07 -660.461687 0.0412 MDMin: 16 17:09:08 -660.461925 0.0424 MDMin: 17 17:09:09 -660.462065 0.0437 MDMin: 18 17:09:10 -660.462200 0.0454 MDMin: 19 17:09:11 -660.462346 0.0484 MDMin: 20 17:09:12 -660.462468 0.0525 MDMin: 21 17:09:13 -660.462542 0.0564 MDMin: 22 17:09:13 -660.462601 0.0608 MDMin: 23 17:09:14 -660.462667 0.0677 MDMin: 24 17:09:15 -660.462733 0.0779 MDMin: 25 17:09:16 -660.462783 0.0900 MDMin: 26 17:09:16 -660.462816 0.1016 MDMin: 27 17:09:17 -660.462846 0.1160 MDMin: 28 17:09:18 -660.462878 0.1369 MDMin: 29 17:09:18 -660.462908 0.1644 MDMin: 30 17:09:19 -660.462933 0.1933 MDMin: 31 17:09:19 -660.462951 0.2168 MDMin: 32 17:09:20 -660.462967 0.2307 MDMin: 33 17:09:20 -660.462983 0.2237 MDMin: 34 17:09:22 -660.462997 0.1977 MDMin: 35 17:09:23 -660.463008 0.1765 MDMin: 36 17:09:24 -660.463017 0.1601 MDMin: 37 17:09:24 -660.463027 0.1427 MDMin: 38 17:09:25 -660.463037 0.1251 MDMin: 39 17:09:26 -660.463045 0.1115 MDMin: 40 17:09:27 -660.463051 0.1024 MDMin: 41 17:09:27 -660.463057 0.0930 MDMin: 42 17:09:29 -660.463064 0.0821 MDMin: 43 17:09:30 -660.463071 0.0736 MDMin: 44 17:09:31 -660.463075 0.0696 MDMin: 45 17:09:32 -660.463079 0.0658 MDMin: 46 17:09:33 -660.463083 0.0605 MDMin: 47 17:09:34 -660.463089 0.0543 MDMin: 48 17:09:34 -660.463092 0.0496 MDMin: 49 17:09:35 -660.463095 0.0467 MDMin: 50 17:09:36 -660.463098 0.0426 MDMin: 51 17:09:37 -660.463102 0.0373 MDMin: 52 17:09:38 -660.463106 0.0326 MDMin: 53 17:09:39 -660.463107 0.0307 MDMin: 54 17:09:40 -660.463109 0.0283 MDMin: 55 17:09:41 -660.463112 0.0251 MDMin: 56 17:09:42 -660.463115 0.0250 MDMin: 57 17:09:42 -660.463117 0.0250 MDMin: 58 17:09:43 -660.463118 0.0249 MDMin: 59 17:09:44 -660.463119 0.0248 MDMin: 60 17:09:46 -660.463122 0.0246 MDMin: 61 17:09:46 -660.463125 0.0244 MDMin: 62 17:09:47 -660.463126 0.0242 MDMin: 63 17:09:48 -660.463126 0.0241 MDMin: 64 17:09:49 -660.463127 0.0239 MDMin: 65 17:09:50 -660.463128 0.0238 MDMin: 66 17:09:50 -660.463128 0.0236 MDMin: 67 17:09:51 -660.463028 0.0563 MDMin: 68 17:09:52 -660.462996 0.0493 MDMin: 69 17:09:52 -660.462928 0.0483 MDMin: 70 17:09:53 -660.462814 0.0458 MDMin: 71 17:09:54 -660.462664 0.0410 MDMin: 72 17:09:55 -660.462562 0.0370 MDMin: 73 17:09:55 -660.462545 0.0363 MDMin: 74 17:09:56 -660.462489 0.0339 MDMin: 75 17:09:57 -660.462454 0.0324 MDMin: 76 17:09:59 -660.462403 0.0300 MDMin: 77 17:10:00 -660.462336 0.0291 MDMin: 78 17:10:00 -660.462269 0.0283 MDMin: 79 17:10:02 -660.462231 0.0308 MDMin: 80 17:10:03 -660.462206 0.0325 MDMin: 81 17:10:03 -660.462170 0.0352 MDMin: 82 17:10:04 -660.462122 0.0391 MDMin: 83 17:10:04 -660.462075 0.0436 MDMin: 84 17:10:05 -660.462046 0.0467 MDMin: 85 17:10:06 -660.462030 0.0485 MDMin: 86 17:10:07 -660.462007 0.0514 MDMin: 87 17:10:09 -660.461977 0.0553 MDMin: 88 17:10:10 -660.461946 0.0595 MDMin: 89 17:10:11 -660.461926 0.0624 MDMin: 90 17:10:11 -660.461915 0.0640 MDMin: 91 17:10:12 -660.461901 0.0659 MDMin: 92 17:10:13 -660.461883 0.0683 MDMin: 93 17:10:13 -660.461865 0.0798 MDMin: 94 17:10:14 -660.461853 0.0950 MDMin: 95 17:10:14 -660.461845 0.1074 MDMin: 96 17:10:15 -660.461837 0.1234 MDMin: 97 17:10:16 -660.461828 0.1466 MDMin: 98 17:10:17 -660.461819 0.1737 MDMin: 99 17:10:17 -660.461811 0.1934 MDMin: 100 17:10:17 -660.461806 0.1975 MDMin: 101 17:10:18 -660.461802 0.1890 MDMin: 102 17:10:19 -660.461798 0.1754 MDMin: 103 17:10:19 -660.461793 0.1599 MDMin: 104 17:10:20 -660.461790 0.1471 MDMin: 105 17:10:21 -660.461788 0.1372 MDMin: 106 17:10:21 -660.461786 0.1261 MDMin: 107 17:10:22 -660.461784 0.1137 MDMin: 108 17:10:22 -660.461782 0.1029 MDMin: 109 17:10:23 -660.461781 0.0955 MDMin: 110 17:10:24 -660.461780 0.0879 MDMin: 111 17:10:25 -660.461780 0.0787 MDMin: 112 17:10:26 -660.461779 0.0694 MDMin: 113 17:10:27 -660.461779 0.0633 MDMin: 114 17:10:27 -660.461779 0.0588 MDMin: 115 17:10:28 -660.461780 0.0529 MDMin: 116 17:10:28 -660.461780 0.0461 MDMin: 117 17:10:30 -660.461781 0.0407 MDMin: 118 17:10:31 -660.461782 0.0381 MDMin: 119 17:10:32 -660.461783 0.0347 MDMin: 120 17:10:33 -660.461784 0.0302 MDMin: 121 17:10:34 -660.461786 0.0259 MDMin: 122 17:10:35 -660.461787 0.0257 MDMin: 123 17:10:37 -660.461788 0.0258 MDMin: 124 17:10:38 -660.461790 0.0259 MDMin: 125 17:10:39 -660.461792 0.0259 MDMin: 126 17:10:40 -660.461795 0.0258 MDMin: 127 17:10:41 -660.461796 0.0258 MDMin: 128 17:10:42 -660.461797 0.0257 MDMin: 129 17:10:43 -660.461799 0.0256 MDMin: 130 17:10:44 -660.461802 0.0253 MDMin: 131 17:10:44 -660.461804 0.0252 MDMin: 132 17:10:45 -660.461805 0.0251 MDMin: 133 17:10:46 -660.461806 0.0249 MDMin: 134 17:10:47 -660.461809 0.0246 MDMin: 135 17:10:48 -660.461813 0.0241 MDMin: 136 17:10:49 -660.461817 0.0236 MDMin: 137 17:10:50 -660.461818 0.0234 MDMin: 138 17:10:51 -660.461819 0.0233 MDMin: 139 17:10:52 -660.461820 0.0231 MDMin: 140 17:10:53 -660.461821 0.0228 MDMin: 141 17:10:54 -660.461823 0.0225 MDMin: 142 17:10:55 -660.461824 0.0223 MDMin: 143 17:10:55 -660.461826 0.0221 MDMin: 144 17:10:56 -660.461827 0.0218 MDMin: 145 17:10:57 -660.461828 0.0215 MDMin: 146 17:10:58 -660.461830 0.0212 MDMin: 147 17:10:59 -660.461831 0.0210 MDMin: 148 17:10:59 -660.461828 0.0454 MDMin: 149 17:11:00 -660.461826 0.0381 MDMin: 150 17:11:00 -660.461820 0.0374 MDMin: 151 17:11:01 -660.461807 0.0443 MDMin: 152 17:11:01 -660.461790 0.0534 MDMin: 153 17:11:02 -660.461774 0.0629 MDMin: 154 17:11:02 -660.461767 0.0678 MDMin: 155 17:11:03 -660.461766 0.0685 MDMin: 156 17:11:03 -660.461764 0.0703 MDMin: 157 17:11:04 -660.461763 0.0711 MDMin: 158 17:11:05 -660.461762 0.0718 MDMin: 159 17:11:06 -660.461764 0.0713 MDMin: 160 17:11:07 -660.461768 0.0688 MDMin: 161 17:11:08 -660.461772 0.0667 MDMin: 162 17:11:09 -660.461774 0.0652 MDMin: 163 17:11:09 -660.461779 0.0620 MDMin: 164 17:11:10 -660.461789 0.0563 MDMin: 165 17:11:11 -660.461805 0.0480 MDMin: 166 17:11:12 -660.461818 0.0419 MDMin: 167 17:11:13 -660.461820 0.0409 MDMin: 168 17:11:13 -660.461829 0.0374 MDMin: 169 17:11:14 -660.461835 0.0353 MDMin: 170 17:11:15 -660.461845 0.0321 MDMin: 171 17:11:15 -660.461858 0.0279 MDMin: 172 17:11:16 -660.461874 0.0239 MDMin: 173 17:11:17 -660.461882 0.0219 MDMin: 174 17:11:18 -660.461889 0.0205 MDMin: 175 17:11:20 -660.461900 0.0199 MDMin: 176 17:11:20 -660.461916 0.0201 MDMin: 177 17:11:21 -660.461933 0.0207 MDMin: 178 17:11:21 -660.461943 0.0210 MDMin: 179 17:11:22 -660.461950 0.0212 MDMin: 180 17:11:22 -660.461961 0.0217 MDMin: 181 17:11:23 -660.461976 0.0224 MDMin: 182 17:11:24 -660.461994 0.0233 MDMin: 183 17:11:25 -660.462007 0.0242 MDMin: 184 17:11:26 -660.462013 0.0247 MDMin: 185 17:11:26 -660.462022 0.0255 MDMin: 186 17:11:27 -660.462036 0.0269 MDMin: 187 17:11:28 -660.462051 0.0289 MDMin: 188 17:11:29 -660.462063 0.0310 MDMin: 189 17:11:30 -660.462070 0.0324 MDMin: 190 17:11:31 -660.462078 0.0343 MDMin: 191 17:11:32 -660.462088 0.0373 MDMin: 192 17:11:33 -660.462100 0.0416 MDMin: 193 17:11:34 -660.462110 0.0465 MDMin: 194 17:11:35 -660.462117 0.0506 MDMin: 195 17:11:36 -660.462124 0.0554 MDMin: 196 17:11:37 -660.462132 0.0625 MDMin: 197 17:11:38 -660.462141 0.0724 MDMin: 198 17:11:39 -660.462149 0.0838 MDMin: 199 17:11:40 -660.462156 0.0943 MDMin: 200 17:11:41 -660.462162 0.1047 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 660.519497 Iterations: 14 Function evaluations: 28 Formation Energy: 1.3669656045269676 Migration Energy: 0.6419997549087384 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:11:43 -1050.547475 0.6844 MDMin: 1 17:11:45 -1050.633662 0.5775 MDMin: 2 17:11:46 -1050.773237 0.3808 MDMin: 3 17:11:47 -1050.867714 0.1581 MDMin: 4 17:11:47 -1050.896541 0.1588 MDMin: 5 17:11:49 -1050.897600 0.1182 MDMin: 6 17:11:50 -1050.900166 0.1025 MDMin: 7 17:11:51 -1050.902772 0.0809 MDMin: 8 17:11:52 -1050.904256 0.0682 MDMin: 9 17:11:53 -1050.905081 0.0608 MDMin: 10 17:11:53 -1050.905889 0.0530 MDMin: 11 17:11:54 -1050.906625 0.0453 MDMin: 12 17:11:55 -1050.907141 0.0401 MDMin: 13 17:11:56 -1050.907484 0.0405 MDMin: 14 17:11:57 -1050.907825 0.0411 MDMin: 15 17:11:58 -1050.908163 0.0420 MDMin: 16 17:11:59 -1050.908417 0.0434 MDMin: 17 17:12:00 -1050.908574 0.0447 MDMin: 18 17:12:01 -1050.908723 0.0467 MDMin: 19 17:12:02 -1050.908886 0.0498 MDMin: 20 17:12:03 -1050.909027 0.0541 MDMin: 21 17:12:04 -1050.909116 0.0584 MDMin: 22 17:12:04 -1050.909186 0.0631 MDMin: 23 17:12:05 -1050.909264 0.0703 MDMin: 24 17:12:07 -1050.909344 0.0811 MDMin: 25 17:12:08 -1050.909407 0.0941 MDMin: 26 17:12:09 -1050.909449 0.1068 MDMin: 27 17:12:10 -1050.909487 0.1221 MDMin: 28 17:12:11 -1050.909528 0.1440 MDMin: 29 17:12:12 -1050.909568 0.1728 MDMin: 30 17:12:13 -1050.909601 0.2027 MDMin: 31 17:12:14 -1050.909626 0.2247 MDMin: 32 17:12:14 -1050.909648 0.2322 MDMin: 33 17:12:15 -1050.909669 0.2151 MDMin: 34 17:12:16 -1050.909689 0.1890 MDMin: 35 17:12:17 -1050.909705 0.1681 MDMin: 36 17:12:18 -1050.909717 0.1516 MDMin: 37 17:12:18 -1050.909731 0.1347 MDMin: 38 17:12:19 -1050.909746 0.1183 MDMin: 39 17:12:20 -1050.909758 0.1053 MDMin: 40 17:12:21 -1050.909766 0.0961 MDMin: 41 17:12:21 -1050.909775 0.0867 MDMin: 42 17:12:22 -1050.909785 0.0776 MDMin: 43 17:12:23 -1050.909795 0.0737 MDMin: 44 17:12:24 -1050.909801 0.0705 MDMin: 45 17:12:24 -1050.909807 0.0671 MDMin: 46 17:12:25 -1050.909814 0.0626 MDMin: 47 17:12:25 -1050.909822 0.0572 MDMin: 48 17:12:26 -1050.909827 0.0529 MDMin: 49 17:12:27 -1050.909831 0.0499 MDMin: 50 17:12:28 -1050.909836 0.0460 MDMin: 51 17:12:29 -1050.909841 0.0410 MDMin: 52 17:12:29 -1050.909846 0.0366 MDMin: 53 17:12:30 -1050.909849 0.0342 MDMin: 54 17:12:30 -1050.909852 0.0317 MDMin: 55 17:12:31 -1050.909856 0.0284 MDMin: 56 17:12:31 -1050.909860 0.0250 MDMin: 57 17:12:32 -1050.909863 0.0247 MDMin: 58 17:12:33 -1050.909865 0.0247 MDMin: 59 17:12:33 -1050.909867 0.0246 MDMin: 60 17:12:34 -1050.909870 0.0244 MDMin: 61 17:12:34 -1050.909873 0.0242 MDMin: 62 17:12:35 -1050.909875 0.0241 MDMin: 63 17:12:36 -1050.909876 0.0240 MDMin: 64 17:12:36 -1050.909878 0.0238 MDMin: 65 17:12:37 -1050.909880 0.0235 MDMin: 66 17:12:38 -1050.909657 0.0564 MDMin: 67 17:12:39 -1050.909628 0.0474 MDMin: 68 17:12:39 -1050.909566 0.0449 MDMin: 69 17:12:40 -1050.909465 0.0427 MDMin: 70 17:12:41 -1050.909344 0.0392 MDMin: 71 17:12:41 -1050.909293 0.0375 MDMin: 72 17:12:42 -1050.909270 0.0367 MDMin: 73 17:12:42 -1050.909214 0.0345 MDMin: 74 17:12:43 -1050.909137 0.0313 MDMin: 75 17:12:43 -1050.909056 0.0297 MDMin: 76 17:12:44 -1050.909008 0.0291 MDMin: 77 17:12:45 -1050.908986 0.0288 MDMin: 78 17:12:46 -1050.908946 0.0303 MDMin: 79 17:12:48 -1050.908890 0.0347 MDMin: 80 17:12:48 -1050.908826 0.0406 MDMin: 81 17:12:50 -1050.908764 0.0474 MDMin: 82 17:12:51 -1050.908729 0.0517 MDMin: 83 17:12:52 -1050.908721 0.0529 MDMin: 84 17:12:53 -1050.908698 0.0559 MDMin: 85 17:12:55 -1050.908673 0.0595 MDMin: 86 17:12:55 -1050.908650 0.0626 MDMin: 87 17:12:56 -1050.908636 0.0645 MDMin: 88 17:12:57 -1050.908625 0.0659 MDMin: 89 17:12:57 -1050.908612 0.0674 MDMin: 90 17:12:59 -1050.908597 0.0690 MDMin: 91 17:13:00 -1050.908583 0.0789 MDMin: 92 17:13:00 -1050.908574 0.0912 MDMin: 93 17:13:01 -1050.908567 0.1032 MDMin: 94 17:13:02 -1050.908560 0.1199 MDMin: 95 17:13:03 -1050.908552 0.1427 MDMin: 96 17:13:04 -1050.908544 0.1679 MDMin: 97 17:13:04 -1050.908539 0.1866 MDMin: 98 17:13:05 -1050.908535 0.1936 MDMin: 99 17:13:06 -1050.908531 0.1872 MDMin: 100 17:13:07 -1050.908528 0.1742 MDMin: 101 17:13:07 -1050.908525 0.1606 MDMin: 102 17:13:08 -1050.908523 0.1494 MDMin: 103 17:13:09 -1050.908521 0.1387 MDMin: 104 17:13:10 -1050.908519 0.1268 MDMin: 105 17:13:11 -1050.908518 0.1150 MDMin: 106 17:13:11 -1050.908517 0.1056 MDMin: 107 17:13:12 -1050.908517 0.0979 MDMin: 108 17:13:12 -1050.908517 0.0893 MDMin: 109 17:13:13 -1050.908517 0.0797 MDMin: 110 17:13:14 -1050.908517 0.0712 MDMin: 111 17:13:15 -1050.908517 0.0656 MDMin: 112 17:13:16 -1050.908518 0.0600 MDMin: 113 17:13:16 -1050.908519 0.0534 MDMin: 114 17:13:17 -1050.908520 0.0469 MDMin: 115 17:13:18 -1050.908521 0.0426 MDMin: 116 17:13:19 -1050.908522 0.0394 MDMin: 117 17:13:19 -1050.908523 0.0354 MDMin: 118 17:13:20 -1050.908525 0.0308 MDMin: 119 17:13:21 -1050.908527 0.0272 MDMin: 120 17:13:21 -1050.908528 0.0258 MDMin: 121 17:13:22 -1050.908529 0.0259 MDMin: 122 17:13:23 -1050.908531 0.0259 MDMin: 123 17:13:24 -1050.908534 0.0260 MDMin: 124 17:13:25 -1050.908535 0.0259 MDMin: 125 17:13:26 -1050.908536 0.0259 MDMin: 126 17:13:27 -1050.908538 0.0258 MDMin: 127 17:13:27 -1050.908541 0.0257 MDMin: 128 17:13:28 -1050.908544 0.0255 MDMin: 129 17:13:29 -1050.908545 0.0254 MDMin: 130 17:13:30 -1050.908546 0.0253 MDMin: 131 17:13:31 -1050.908548 0.0251 MDMin: 132 17:13:32 -1050.908551 0.0248 MDMin: 133 17:13:33 -1050.908553 0.0245 MDMin: 134 17:13:34 -1050.908554 0.0244 MDMin: 135 17:13:34 -1050.908556 0.0242 MDMin: 136 17:13:36 -1050.908558 0.0239 MDMin: 137 17:13:36 -1050.908561 0.0235 MDMin: 138 17:13:37 -1050.908562 0.0232 MDMin: 139 17:13:38 -1050.908563 0.0231 MDMin: 140 17:13:39 -1050.908564 0.0228 MDMin: 141 17:13:40 -1050.908567 0.0224 MDMin: 142 17:13:41 -1050.908569 0.0219 MDMin: 143 17:13:41 -1050.908572 0.0213 MDMin: 144 17:13:43 -1050.908567 0.0455 MDMin: 145 17:13:43 -1050.908565 0.0404 MDMin: 146 17:13:45 -1050.908560 0.0329 MDMin: 147 17:13:45 -1050.908549 0.0364 MDMin: 148 17:13:47 -1050.908531 0.0443 MDMin: 149 17:13:48 -1050.908515 0.0521 MDMin: 150 17:13:48 -1050.908510 0.0548 MDMin: 151 17:13:50 -1050.908506 0.0572 MDMin: 152 17:13:51 -1050.908500 0.0609 MDMin: 153 17:13:52 -1050.908494 0.0652 MDMin: 154 17:13:53 -1050.908491 0.0684 MDMin: 155 17:13:54 -1050.908491 0.0691 MDMin: 156 17:13:55 -1050.908492 0.0691 MDMin: 157 17:13:56 -1050.908493 0.0686 MDMin: 158 17:13:57 -1050.908497 0.0664 MDMin: 159 17:13:57 -1050.908505 0.0617 MDMin: 160 17:13:58 -1050.908511 0.0583 MDMin: 161 17:13:59 -1050.908513 0.0572 MDMin: 162 17:13:59 -1050.908520 0.0538 MDMin: 163 17:14:00 -1050.908528 0.0494 MDMin: 164 17:14:01 -1050.908537 0.0453 MDMin: 165 17:14:01 -1050.908543 0.0426 MDMin: 166 17:14:02 -1050.908550 0.0397 MDMin: 167 17:14:03 -1050.908560 0.0358 MDMin: 168 17:14:04 -1050.908572 0.0318 MDMin: 169 17:14:05 -1050.908581 0.0290 MDMin: 170 17:14:05 -1050.908588 0.0270 MDMin: 171 17:14:06 -1050.908597 0.0245 MDMin: 172 17:14:07 -1050.908610 0.0215 MDMin: 173 17:14:08 -1050.908623 0.0208 MDMin: 174 17:14:08 -1050.908632 0.0212 MDMin: 175 17:14:10 -1050.908640 0.0215 MDMin: 176 17:14:10 -1050.908650 0.0220 MDMin: 177 17:14:11 -1050.908663 0.0227 MDMin: 178 17:14:12 -1050.908676 0.0234 MDMin: 179 17:14:13 -1050.908685 0.0240 MDMin: 180 17:14:14 -1050.908693 0.0246 MDMin: 181 17:14:15 -1050.908704 0.0255 MDMin: 182 17:14:16 -1050.908716 0.0267 MDMin: 183 17:14:16 -1050.908728 0.0280 MDMin: 184 17:14:18 -1050.908737 0.0293 MDMin: 185 17:14:18 -1050.908745 0.0306 MDMin: 186 17:14:19 -1050.908754 0.0324 MDMin: 187 17:14:20 -1050.908765 0.0348 MDMin: 188 17:14:21 -1050.908775 0.0377 MDMin: 189 17:14:22 -1050.908784 0.0407 MDMin: 190 17:14:22 -1050.908791 0.0438 MDMin: 191 17:14:22 -1050.908800 0.0481 MDMin: 192 17:14:23 -1050.908809 0.0538 MDMin: 193 17:14:23 -1050.908818 0.0608 MDMin: 194 17:14:24 -1050.908825 0.0683 MDMin: 195 17:14:25 -1050.908832 0.0765 MDMin: 196 17:14:25 -1050.908839 0.0867 MDMin: 197 17:14:26 -1050.908847 0.0992 MDMin: 198 17:14:26 -1050.908854 0.1127 MDMin: 199 17:14:27 -1050.908861 0.1245 MDMin: 200 17:14:27 -1050.908867 0.1325 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1050.966227 Iterations: 14 Function evaluations: 28 Formation Energy: 1.3668919706708493 Migration Energy: 0.6413508383845965 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6433083073192734, 1.3672749250192169] [6, 0.6419997549087384, 1.3669656045269676] [7, 0.6413508383845965, 1.3668919706708493] [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: [0.6433083073192734, 0.6419997549087384] Fitting Results: (array([0.64020229, 0.38825181]), 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: [0.6419997549087384, 0.6413508383845965] Fitting Results: (array([0.64024717, 0.37855848]), 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: [0.6433083073192734, 0.6419997549087384, 0.6413508383845965] Fitting Results: (array([0.64022241, 0.38543819]), array([7.81129012e-11]), 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: [1.3672749250192169, 1.3669656045269676] Fitting Results: (array([1.36654071, 0.09177641]), 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: [1.3669656045269676, 1.3668919706708493] Fitting Results: (array([1.36676674, 0.04295579]), 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: [1.3672749250192169, 1.3669656045269676, 1.3668919706708493] Fitting Results: (array([1.36664204, 0.07760554]), array([1.98145105e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6402471693356621, 2.475849018790388e-05] Vacancy Formation Energy: [1.366766735136034, 0.00012469655251590162] 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" 0.6402471693356621 "source-unit" "eV" "source-std-uncert-value" 2.475849018790388e-05 } "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" 2.8599998205900192 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599998205900192 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599998205900192 "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" 1.366766735136034 "source-unit" "eV" "source-std-uncert-value" 0.00012469655251590162 } "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" 2.8599998205900192 "source-unit" "angstrom" } "host-b" { "source-value" 2.8599998205900192 "source-unit" "angstrom" } "host-c" { "source-value" 2.8599998205900192 "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" -3.0743780146177757 "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" 2.8599998205900192 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8599998205900192 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8599998205900192 "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" ] } } ]