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_Mendelev_Han_Fe_5__MO_942420706858_004 bcc [2.8552582859999998] 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 00:21:02 -1026.916063 0.6388 MDMin: 1 00:21:02 -1026.971100 0.4980 MDMin: 2 00:21:02 -1027.068703 0.3062 MDMin: 3 00:21:02 -1027.127787 0.1331 MDMin: 4 00:21:02 -1027.143463 0.0942 MDMin: 5 00:21:02 -1027.145293 0.0828 MDMin: 6 00:21:03 -1027.146968 0.0690 MDMin: 7 00:21:03 -1027.147727 0.0579 MDMin: 8 00:21:03 -1027.148335 0.0484 MDMin: 9 00:21:03 -1027.148706 0.0406 MDMin: 10 00:21:03 -1027.148877 0.0367 MDMin: 11 00:21:03 -1027.149052 0.0320 MDMin: 12 00:21:03 -1027.149213 0.0269 MDMin: 13 00:21:04 -1027.149314 0.0244 MDMin: 14 00:21:04 -1027.149369 0.0247 MDMin: 15 00:21:04 -1027.149429 0.0253 MDMin: 16 00:21:04 -1027.149491 0.0261 MDMin: 17 00:21:04 -1027.149533 0.0270 MDMin: 18 00:21:04 -1027.149554 0.0277 MDMin: 19 00:21:04 -1027.149576 0.0290 MDMin: 20 00:21:04 -1027.149599 0.0340 MDMin: 21 00:21:05 -1027.149617 0.0407 MDMin: 22 00:21:05 -1027.149628 0.0470 MDMin: 23 00:21:05 -1027.149635 0.0530 MDMin: 24 00:21:05 -1027.149642 0.0618 MDMin: 25 00:21:05 -1027.149649 0.0744 MDMin: 26 00:21:05 -1027.149654 0.0893 MDMin: 27 00:21:05 -1027.149656 0.1032 MDMin: 28 00:21:05 -1027.149659 0.1175 MDMin: 29 00:21:06 -1027.149660 0.1357 MDMin: 30 00:21:06 -1027.149662 0.1575 MDMin: 31 00:21:06 -1027.149663 0.1786 MDMin: 32 00:21:06 -1027.149663 0.1953 MDMin: 33 00:21:06 -1027.149663 0.2082 MDMin: 34 00:21:06 -1027.149663 0.2173 MDMin: 35 00:21:06 -1027.149663 0.2193 MDMin: 36 00:21:06 -1027.149663 0.2133 MDMin: 37 00:21:07 -1027.149663 0.2025 MDMin: 38 00:21:07 -1027.149662 0.1873 MDMin: 39 00:21:07 -1027.149661 0.1666 MDMin: 40 00:21:07 -1027.149661 0.1445 MDMin: 41 00:21:07 -1027.149660 0.1269 MDMin: 42 00:21:07 -1027.149659 0.1118 MDMin: 43 00:21:07 -1027.149659 0.0961 MDMin: 44 00:21:07 -1027.149658 0.0817 MDMin: 45 00:21:07 -1027.149657 0.0715 MDMin: 46 00:21:08 -1027.149497 0.0659 MDMin: 47 00:21:08 -1027.149351 0.0643 MDMin: 48 00:21:08 -1027.149097 0.0618 MDMin: 49 00:21:08 -1027.148758 0.0578 MDMin: 50 00:21:08 -1027.148492 0.0534 MDMin: 51 00:21:08 -1027.148421 0.0521 MDMin: 52 00:21:08 -1027.148235 0.0479 MDMin: 53 00:21:08 -1027.148005 0.0417 MDMin: 54 00:21:08 -1027.147834 0.0369 MDMin: 55 00:21:09 -1027.147765 0.0349 MDMin: 56 00:21:09 -1027.147641 0.0346 MDMin: 57 00:21:09 -1027.147465 0.0395 MDMin: 58 00:21:09 -1027.147273 0.0462 MDMin: 59 00:21:09 -1027.147147 0.0518 MDMin: 60 00:21:09 -1027.147102 0.0543 MDMin: 61 00:21:09 -1027.147019 0.0591 MDMin: 62 00:21:09 -1027.146905 0.0667 MDMin: 63 00:21:10 -1027.146777 0.0765 MDMin: 64 00:21:10 -1027.146670 0.0856 MDMin: 65 00:21:10 -1027.146624 0.0895 MDMin: 66 00:21:10 -1027.146593 0.0924 MDMin: 67 00:21:10 -1027.146541 0.1062 MDMin: 68 00:21:10 -1027.146473 0.1268 MDMin: 69 00:21:10 -1027.146403 0.1509 MDMin: 70 00:21:10 -1027.146358 0.1675 MDMin: 71 00:21:10 -1027.146338 0.1744 MDMin: 72 00:21:11 -1027.146307 0.1840 MDMin: 73 00:21:11 -1027.146265 0.1918 MDMin: 74 00:21:11 -1027.146221 0.1895 MDMin: 75 00:21:11 -1027.146196 0.1818 MDMin: 76 00:21:11 -1027.146186 0.1773 MDMin: 77 00:21:11 -1027.146164 0.1632 MDMin: 78 00:21:11 -1027.146133 0.1352 MDMin: 79 00:21:11 -1027.146099 0.0994 MDMin: 80 00:21:11 -1027.146084 0.0865 MDMin: 81 00:21:12 -1027.146081 0.0835 MDMin: 82 00:21:12 -1027.146069 0.0734 MDMin: 83 00:21:12 -1027.146061 0.0664 MDMin: 84 00:21:12 -1027.146052 0.0588 MDMin: 85 00:21:12 -1027.146042 0.0503 MDMin: 86 00:21:12 -1027.146034 0.0433 MDMin: 87 00:21:12 -1027.146029 0.0392 MDMin: 88 00:21:12 -1027.146024 0.0350 MDMin: 89 00:21:13 -1027.146017 0.0300 MDMin: 90 00:21:13 -1027.146012 0.0255 MDMin: 91 00:21:13 -1027.146009 0.0250 MDMin: 92 00:21:13 -1027.146006 0.0253 MDMin: 93 00:21:13 -1027.146004 0.0255 MDMin: 94 00:21:13 -1027.146001 0.0258 MDMin: 95 00:21:13 -1027.145999 0.0259 MDMin: 96 00:21:13 -1027.145999 0.0260 MDMin: 97 00:21:13 -1027.145998 0.0260 MDMin: 98 00:21:13 -1027.145998 0.0260 MDMin: 99 00:21:14 -1027.145998 0.0259 MDMin: 100 00:21:14 -1027.145999 0.0259 MDMin: 101 00:21:14 -1027.145999 0.0258 MDMin: 102 00:21:14 -1027.146001 0.0257 MDMin: 103 00:21:14 -1027.146003 0.0255 MDMin: 104 00:21:14 -1027.146005 0.0253 MDMin: 105 00:21:14 -1027.146007 0.0252 MDMin: 106 00:21:14 -1027.146009 0.0250 MDMin: 107 00:21:14 -1027.146013 0.0248 MDMin: 108 00:21:15 -1027.145978 0.1014 MDMin: 109 00:21:15 -1027.145974 0.1016 MDMin: 110 00:21:15 -1027.145967 0.1028 MDMin: 111 00:21:15 -1027.145962 0.1057 MDMin: 112 00:21:15 -1027.145966 0.1060 MDMin: 113 00:21:15 -1027.145983 0.0985 MDMin: 114 00:21:15 -1027.145990 0.0954 MDMin: 115 00:21:16 -1027.145997 0.0925 MDMin: 116 00:21:16 -1027.146012 0.0856 MDMin: 117 00:21:16 -1027.146042 0.0733 MDMin: 118 00:21:16 -1027.146092 0.0554 MDMin: 119 00:21:16 -1027.146127 0.0463 MDMin: 120 00:21:16 -1027.146133 0.0448 MDMin: 121 00:21:16 -1027.146160 0.0390 MDMin: 122 00:21:17 -1027.146170 0.0372 MDMin: 123 00:21:17 -1027.146198 0.0322 MDMin: 124 00:21:17 -1027.146237 0.0265 MDMin: 125 00:21:17 -1027.146269 0.0226 MDMin: 126 00:21:17 -1027.146286 0.0218 MDMin: 127 00:21:17 -1027.146316 0.0215 MDMin: 128 00:21:17 -1027.146360 0.0209 MDMin: 129 00:21:18 -1027.146412 0.0210 MDMin: 130 00:21:18 -1027.146438 0.0211 MDMin: 131 00:21:18 -1027.146454 0.0211 MDMin: 132 00:21:18 -1027.146487 0.0210 MDMin: 133 00:21:18 -1027.146538 0.0210 MDMin: 134 00:21:18 -1027.146603 0.0209 MDMin: 135 00:21:18 -1027.146657 0.0208 MDMin: 136 00:21:18 -1027.146671 0.0208 MDMin: 137 00:21:18 -1027.146705 0.0207 MDMin: 138 00:21:19 -1027.146755 0.0206 MDMin: 139 00:21:19 -1027.146813 0.0205 MDMin: 140 00:21:19 -1027.146851 0.0204 MDMin: 141 00:21:19 -1027.146862 0.0204 MDMin: 142 00:21:19 -1027.146893 0.0204 MDMin: 143 00:21:19 -1027.146936 0.0203 MDMin: 144 00:21:19 -1027.146978 0.0203 MDMin: 145 00:21:19 -1027.147000 0.0203 MDMin: 146 00:21:19 -1027.147017 0.0204 MDMin: 147 00:21:20 -1027.147045 0.0204 MDMin: 148 00:21:20 -1027.147083 0.0205 MDMin: 149 00:21:20 -1027.147121 0.0206 MDMin: 150 00:21:20 -1027.147141 0.0208 MDMin: 151 00:21:20 -1027.147157 0.0209 MDMin: 152 00:21:20 -1027.147181 0.0211 MDMin: 153 00:21:20 -1027.147215 0.0214 MDMin: 154 00:21:20 -1027.147249 0.0218 MDMin: 155 00:21:20 -1027.147268 0.0222 MDMin: 156 00:21:21 -1027.147282 0.0224 MDMin: 157 00:21:21 -1027.147303 0.0229 MDMin: 158 00:21:21 -1027.147333 0.0237 MDMin: 159 00:21:21 -1027.147363 0.0247 MDMin: 160 00:21:21 -1027.147381 0.0255 MDMin: 161 00:21:21 -1027.147393 0.0260 MDMin: 162 00:21:21 -1027.147411 0.0270 MDMin: 163 00:21:21 -1027.147436 0.0287 MDMin: 164 00:21:22 -1027.147463 0.0309 MDMin: 165 00:21:22 -1027.147480 0.0326 MDMin: 166 00:21:22 -1027.147490 0.0338 MDMin: 167 00:21:22 -1027.147505 0.0359 MDMin: 168 00:21:22 -1027.147527 0.0392 MDMin: 169 00:21:22 -1027.147549 0.0437 MDMin: 170 00:21:22 -1027.147564 0.0474 MDMin: 171 00:21:22 -1027.147573 0.0499 MDMin: 172 00:21:22 -1027.147586 0.0539 MDMin: 173 00:21:23 -1027.147603 0.0603 MDMin: 174 00:21:23 -1027.147621 0.0685 MDMin: 175 00:21:23 -1027.147634 0.0752 MDMin: 176 00:21:23 -1027.147642 0.0799 MDMin: 177 00:21:23 -1027.147652 0.0868 MDMin: 178 00:21:23 -1027.147666 0.0966 MDMin: 179 00:21:23 -1027.147680 0.1073 MDMin: 180 00:21:23 -1027.147690 0.1149 MDMin: 181 00:21:23 -1027.147697 0.1198 MDMin: 182 00:21:24 -1027.147706 0.1255 MDMin: 183 00:21:24 -1027.147717 0.1307 MDMin: 184 00:21:24 -1027.147728 0.1323 MDMin: 185 00:21:24 -1027.147735 0.1311 MDMin: 186 00:21:24 -1027.147740 0.1285 MDMin: 187 00:21:24 -1027.147748 0.1225 MDMin: 188 00:21:24 -1027.147758 0.1116 MDMin: 189 00:21:24 -1027.147766 0.1009 MDMin: 190 00:21:25 -1027.147770 0.0949 MDMin: 191 00:21:25 -1027.147775 0.0872 MDMin: 192 00:21:25 -1027.147783 0.0765 MDMin: 193 00:21:25 -1027.147790 0.0655 MDMin: 194 00:21:25 -1027.147795 0.0595 MDMin: 195 00:21:25 -1027.147798 0.0550 MDMin: 196 00:21:25 -1027.147803 0.0483 MDMin: 197 00:21:25 -1027.147810 0.0398 MDMin: 198 00:21:26 -1027.147815 0.0335 MDMin: 199 00:21:26 -1027.147818 0.0314 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1027.207764 Iterations: 15 Function evaluations: 30 Formation Energy: 1.63594495511 Migration Energy: 0.547277536264 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 00:21:28 -1779.323365 0.6390 MDMin: 1 00:21:28 -1779.378499 0.4980 MDMin: 2 00:21:29 -1779.476259 0.3062 MDMin: 3 00:21:29 -1779.535443 0.1334 MDMin: 4 00:21:29 -1779.551060 0.0936 MDMin: 5 00:21:29 -1779.552854 0.0827 MDMin: 6 00:21:30 -1779.554613 0.0693 MDMin: 7 00:21:30 -1779.555462 0.0577 MDMin: 8 00:21:30 -1779.556137 0.0484 MDMin: 9 00:21:30 -1779.556545 0.0408 MDMin: 10 00:21:30 -1779.556752 0.0369 MDMin: 11 00:21:31 -1779.556962 0.0323 MDMin: 12 00:21:31 -1779.557155 0.0274 MDMin: 13 00:21:31 -1779.557280 0.0252 MDMin: 14 00:21:31 -1779.557356 0.0257 MDMin: 15 00:21:31 -1779.557440 0.0264 MDMin: 16 00:21:32 -1779.557527 0.0275 MDMin: 17 00:21:32 -1779.557588 0.0287 MDMin: 18 00:21:32 -1779.557621 0.0296 MDMin: 19 00:21:32 -1779.557656 0.0308 MDMin: 20 00:21:33 -1779.557695 0.0326 MDMin: 21 00:21:33 -1779.557727 0.0347 MDMin: 22 00:21:33 -1779.557744 0.0363 MDMin: 23 00:21:33 -1779.557758 0.0378 MDMin: 24 00:21:33 -1779.557773 0.0433 MDMin: 25 00:21:34 -1779.557789 0.0508 MDMin: 26 00:21:34 -1779.557799 0.0586 MDMin: 27 00:21:34 -1779.557806 0.0652 MDMin: 28 00:21:34 -1779.557812 0.0735 MDMin: 29 00:21:35 -1779.557819 0.0854 MDMin: 30 00:21:35 -1779.557825 0.0997 MDMin: 31 00:21:35 -1779.557829 0.1132 MDMin: 32 00:21:35 -1779.557831 0.1259 MDMin: 33 00:21:35 -1779.557834 0.1412 MDMin: 34 00:21:36 -1779.557837 0.1591 MDMin: 35 00:21:36 -1779.557839 0.1764 MDMin: 36 00:21:36 -1779.557840 0.1895 MDMin: 37 00:21:36 -1779.557841 0.1993 MDMin: 38 00:21:36 -1779.557842 0.2060 MDMin: 39 00:21:37 -1779.557843 0.2071 MDMin: 40 00:21:37 -1779.557843 0.2016 MDMin: 41 00:21:37 -1779.557843 0.1925 MDMin: 42 00:21:37 -1779.557843 0.1792 MDMin: 43 00:21:37 -1779.557843 0.1606 MDMin: 44 00:21:37 -1779.557843 0.1405 MDMin: 45 00:21:38 -1779.557843 0.1248 MDMin: 46 00:21:38 -1779.557842 0.1105 MDMin: 47 00:21:38 -1779.557842 0.0952 MDMin: 48 00:21:38 -1779.557841 0.0812 MDMin: 49 00:21:38 -1779.557772 0.0584 MDMin: 50 00:21:38 -1779.557655 0.0574 MDMin: 51 00:21:39 -1779.557427 0.0557 MDMin: 52 00:21:39 -1779.557095 0.0534 MDMin: 53 00:21:39 -1779.556736 0.0494 MDMin: 54 00:21:39 -1779.556612 0.0475 MDMin: 55 00:21:39 -1779.556555 0.0465 MDMin: 56 00:21:39 -1779.556403 0.0436 MDMin: 57 00:21:40 -1779.556194 0.0388 MDMin: 58 00:21:40 -1779.555993 0.0354 MDMin: 59 00:21:40 -1779.555906 0.0381 MDMin: 60 00:21:40 -1779.555832 0.0407 MDMin: 61 00:21:40 -1779.555714 0.0453 MDMin: 62 00:21:40 -1779.555563 0.0520 MDMin: 63 00:21:41 -1779.555428 0.0592 MDMin: 64 00:21:41 -1779.555360 0.0635 MDMin: 65 00:21:41 -1779.555304 0.0672 MDMin: 66 00:21:41 -1779.555222 0.0730 MDMin: 67 00:21:41 -1779.555122 0.0803 MDMin: 68 00:21:42 -1779.555034 0.0868 MDMin: 69 00:21:42 -1779.554983 0.0902 MDMin: 70 00:21:42 -1779.554940 0.0929 MDMin: 71 00:21:42 -1779.554882 0.0954 MDMin: 72 00:21:43 -1779.554815 0.1056 MDMin: 73 00:21:43 -1779.554759 0.1204 MDMin: 74 00:21:43 -1779.554724 0.1308 MDMin: 75 00:21:43 -1779.554690 0.1415 MDMin: 76 00:21:43 -1779.554647 0.1549 MDMin: 77 00:21:44 -1779.554602 0.1684 MDMin: 78 00:21:44 -1779.554568 0.1777 MDMin: 79 00:21:44 -1779.554543 0.1828 MDMin: 80 00:21:44 -1779.554516 0.1860 MDMin: 81 00:21:45 -1779.554485 0.1854 MDMin: 82 00:21:45 -1779.554456 0.1794 MDMin: 83 00:21:45 -1779.554436 0.1720 MDMin: 84 00:21:45 -1779.554419 0.1631 MDMin: 85 00:21:45 -1779.554397 0.1488 MDMin: 86 00:21:46 -1779.554374 0.1303 MDMin: 87 00:21:46 -1779.554358 0.1167 MDMin: 88 00:21:46 -1779.554347 0.1076 MDMin: 89 00:21:46 -1779.554332 0.0954 MDMin: 90 00:21:47 -1779.554314 0.0805 MDMin: 91 00:21:47 -1779.554299 0.0694 MDMin: 92 00:21:47 -1779.554292 0.0643 MDMin: 93 00:21:47 -1779.554282 0.0568 MDMin: 94 00:21:47 -1779.554269 0.0470 MDMin: 95 00:21:48 -1779.554256 0.0385 MDMin: 96 00:21:48 -1779.554251 0.0354 MDMin: 97 00:21:48 -1779.554246 0.0321 MDMin: 98 00:21:48 -1779.554239 0.0274 MDMin: 99 00:21:49 -1779.554231 0.0251 MDMin: 100 00:21:49 -1779.554226 0.0253 MDMin: 101 00:21:49 -1779.554224 0.0255 MDMin: 102 00:21:49 -1779.554220 0.0257 MDMin: 103 00:21:49 -1779.554215 0.0259 MDMin: 104 00:21:50 -1779.554211 0.0260 MDMin: 105 00:21:50 -1779.554208 0.0260 MDMin: 106 00:21:50 -1779.554208 0.0259 MDMin: 107 00:21:50 -1779.554208 0.0258 MDMin: 108 00:21:50 -1779.554208 0.0257 MDMin: 109 00:21:51 -1779.554208 0.0256 MDMin: 110 00:21:51 -1779.554209 0.0255 MDMin: 111 00:21:51 -1779.554210 0.0253 MDMin: 112 00:21:51 -1779.554211 0.0250 MDMin: 113 00:21:52 -1779.554212 0.0249 MDMin: 114 00:21:52 -1779.554214 0.0248 MDMin: 115 00:21:52 -1779.554180 0.0916 MDMin: 116 00:21:52 -1779.554176 0.0918 MDMin: 117 00:21:52 -1779.554169 0.0932 MDMin: 118 00:21:53 -1779.554163 0.0972 MDMin: 119 00:21:53 -1779.554167 0.1001 MDMin: 120 00:21:53 -1779.554182 0.0973 MDMin: 121 00:21:53 -1779.554187 0.0959 MDMin: 122 00:21:53 -1779.554200 0.0913 MDMin: 123 00:21:54 -1779.554226 0.0819 MDMin: 124 00:21:54 -1779.554269 0.0672 MDMin: 125 00:21:54 -1779.554292 0.0604 MDMin: 126 00:21:54 -1779.554299 0.0587 MDMin: 127 00:21:54 -1779.554322 0.0525 MDMin: 128 00:21:55 -1779.554340 0.0482 MDMin: 129 00:21:55 -1779.554362 0.0435 MDMin: 130 00:21:55 -1779.554392 0.0378 MDMin: 131 00:21:55 -1779.554422 0.0329 MDMin: 132 00:21:56 -1779.554443 0.0298 MDMin: 133 00:21:56 -1779.554466 0.0268 MDMin: 134 00:21:56 -1779.554497 0.0232 MDMin: 135 00:21:56 -1779.554533 0.0213 MDMin: 136 00:21:57 -1779.554559 0.0214 MDMin: 137 00:21:57 -1779.554581 0.0215 MDMin: 138 00:21:57 -1779.554611 0.0216 MDMin: 139 00:21:57 -1779.554649 0.0217 MDMin: 140 00:21:58 -1779.554683 0.0218 MDMin: 141 00:21:58 -1779.554705 0.0218 MDMin: 142 00:21:58 -1779.554731 0.0219 MDMin: 143 00:21:58 -1779.554767 0.0219 MDMin: 144 00:21:59 -1779.554805 0.0219 MDMin: 145 00:21:59 -1779.554832 0.0219 MDMin: 146 00:21:59 -1779.554854 0.0219 MDMin: 147 00:21:59 -1779.554884 0.0219 MDMin: 148 00:22:00 -1779.554922 0.0219 MDMin: 149 00:22:00 -1779.554956 0.0219 MDMin: 150 00:22:00 -1779.554978 0.0219 MDMin: 151 00:22:00 -1779.555002 0.0220 MDMin: 152 00:22:01 -1779.555033 0.0220 MDMin: 153 00:22:01 -1779.555069 0.0220 MDMin: 154 00:22:01 -1779.555096 0.0221 MDMin: 155 00:22:01 -1779.555116 0.0221 MDMin: 156 00:22:02 -1779.555142 0.0222 MDMin: 157 00:22:02 -1779.555173 0.0223 MDMin: 158 00:22:02 -1779.555205 0.0224 MDMin: 159 00:22:02 -1779.555227 0.0225 MDMin: 160 00:22:03 -1779.555246 0.0226 MDMin: 161 00:22:03 -1779.555272 0.0228 MDMin: 162 00:22:03 -1779.555301 0.0231 MDMin: 163 00:22:03 -1779.555327 0.0233 MDMin: 164 00:22:04 -1779.555346 0.0236 MDMin: 165 00:22:04 -1779.555365 0.0239 MDMin: 166 00:22:04 -1779.555390 0.0243 MDMin: 167 00:22:04 -1779.555416 0.0248 MDMin: 168 00:22:05 -1779.555437 0.0253 MDMin: 169 00:22:05 -1779.555454 0.0257 MDMin: 170 00:22:05 -1779.555473 0.0263 MDMin: 171 00:22:05 -1779.555496 0.0271 MDMin: 172 00:22:06 -1779.555518 0.0281 MDMin: 173 00:22:06 -1779.555535 0.0289 MDMin: 174 00:22:06 -1779.555551 0.0298 MDMin: 175 00:22:06 -1779.555569 0.0311 MDMin: 176 00:22:07 -1779.555589 0.0326 MDMin: 177 00:22:07 -1779.555607 0.0343 MDMin: 178 00:22:07 -1779.555622 0.0359 MDMin: 179 00:22:08 -1779.555637 0.0377 MDMin: 180 00:22:08 -1779.555653 0.0401 MDMin: 181 00:22:08 -1779.555671 0.0429 MDMin: 182 00:22:08 -1779.555686 0.0458 MDMin: 183 00:22:09 -1779.555699 0.0487 MDMin: 184 00:22:09 -1779.555712 0.0521 MDMin: 185 00:22:09 -1779.555727 0.0564 MDMin: 186 00:22:09 -1779.555741 0.0612 MDMin: 187 00:22:10 -1779.555754 0.0661 MDMin: 188 00:22:10 -1779.555765 0.0711 MDMin: 189 00:22:10 -1779.555777 0.0770 MDMin: 190 00:22:10 -1779.555790 0.0838 MDMin: 191 00:22:11 -1779.555802 0.0908 MDMin: 192 00:22:11 -1779.555812 0.0975 MDMin: 193 00:22:11 -1779.555822 0.1042 MDMin: 194 00:22:11 -1779.555833 0.1112 MDMin: 195 00:22:12 -1779.555843 0.1178 MDMin: 196 00:22:12 -1779.555853 0.1233 MDMin: 197 00:22:12 -1779.555862 0.1271 MDMin: 198 00:22:12 -1779.555870 0.1294 MDMin: 199 00:22:12 -1779.555879 0.1298 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1779.615379 Iterations: 17 Function evaluations: 34 Formation Energy: 1.63524229601 Migration Energy: 0.546628136246 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 00:22:17 -2829.385234 0.6390 MDMin: 1 00:22:17 -2829.440403 0.4980 MDMin: 2 00:22:17 -2829.538216 0.3063 MDMin: 3 00:22:17 -2829.597451 0.1336 MDMin: 4 00:22:18 -2829.613095 0.0935 MDMin: 5 00:22:18 -2829.614888 0.0827 MDMin: 6 00:22:18 -2829.616658 0.0693 MDMin: 7 00:22:18 -2829.617525 0.0576 MDMin: 8 00:22:19 -2829.618220 0.0483 MDMin: 9 00:22:19 -2829.618646 0.0407 MDMin: 10 00:22:19 -2829.618867 0.0367 MDMin: 11 00:22:19 -2829.619090 0.0322 MDMin: 12 00:22:20 -2829.619299 0.0274 MDMin: 13 00:22:20 -2829.619440 0.0255 MDMin: 14 00:22:20 -2829.619528 0.0261 MDMin: 15 00:22:21 -2829.619623 0.0269 MDMin: 16 00:22:21 -2829.619722 0.0281 MDMin: 17 00:22:21 -2829.619794 0.0295 MDMin: 18 00:22:21 -2829.619836 0.0306 MDMin: 19 00:22:22 -2829.619879 0.0320 MDMin: 20 00:22:22 -2829.619928 0.0341 MDMin: 21 00:22:22 -2829.619969 0.0365 MDMin: 22 00:22:22 -2829.619993 0.0383 MDMin: 23 00:22:23 -2829.620013 0.0402 MDMin: 24 00:22:23 -2829.620036 0.0427 MDMin: 25 00:22:23 -2829.620060 0.0459 MDMin: 26 00:22:24 -2829.620077 0.0489 MDMin: 27 00:22:24 -2829.620087 0.0539 MDMin: 28 00:22:24 -2829.620098 0.0604 MDMin: 29 00:22:24 -2829.620111 0.0696 MDMin: 30 00:22:25 -2829.620121 0.0806 MDMin: 31 00:22:25 -2829.620129 0.0908 MDMin: 32 00:22:25 -2829.620134 0.1006 MDMin: 33 00:22:26 -2829.620140 0.1127 MDMin: 34 00:22:26 -2829.620146 0.1278 MDMin: 35 00:22:26 -2829.620151 0.1434 MDMin: 36 00:22:27 -2829.620154 0.1565 MDMin: 37 00:22:27 -2829.620157 0.1683 MDMin: 38 00:22:27 -2829.620160 0.1800 MDMin: 39 00:22:28 -2829.620162 0.1896 MDMin: 40 00:22:28 -2829.620164 0.1941 MDMin: 41 00:22:28 -2829.620166 0.1940 MDMin: 42 00:22:28 -2829.620167 0.1896 MDMin: 43 00:22:29 -2829.620168 0.1797 MDMin: 44 00:22:29 -2829.620169 0.1651 MDMin: 45 00:22:29 -2829.620169 0.1504 MDMin: 46 00:22:30 -2829.620170 0.1359 MDMin: 47 00:22:30 -2829.620170 0.1192 MDMin: 48 00:22:30 -2829.620170 0.1024 MDMin: 49 00:22:31 -2829.620167 0.0532 MDMin: 50 00:22:31 -2829.620064 0.0522 MDMin: 51 00:22:31 -2829.619849 0.0505 MDMin: 52 00:22:32 -2829.619523 0.0488 MDMin: 53 00:22:32 -2829.619113 0.0455 MDMin: 54 00:22:32 -2829.618740 0.0400 MDMin: 55 00:22:32 -2829.618673 0.0387 MDMin: 56 00:22:33 -2829.618538 0.0360 MDMin: 57 00:22:33 -2829.618343 0.0374 MDMin: 58 00:22:33 -2829.618108 0.0467 MDMin: 59 00:22:34 -2829.617887 0.0583 MDMin: 60 00:22:34 -2829.617800 0.0640 MDMin: 61 00:22:34 -2829.617772 0.0660 MDMin: 62 00:22:35 -2829.617693 0.0720 MDMin: 63 00:22:35 -2829.617599 0.0792 MDMin: 64 00:22:35 -2829.617518 0.0856 MDMin: 65 00:22:35 -2829.617463 0.0897 MDMin: 66 00:22:36 -2829.617412 0.0931 MDMin: 67 00:22:36 -2829.617351 0.0963 MDMin: 68 00:22:36 -2829.617285 0.0980 MDMin: 69 00:22:37 -2829.617231 0.0993 MDMin: 70 00:22:37 -2829.617191 0.1088 MDMin: 71 00:22:37 -2829.617151 0.1194 MDMin: 72 00:22:38 -2829.617104 0.1325 MDMin: 73 00:22:38 -2829.617058 0.1462 MDMin: 74 00:22:38 -2829.617022 0.1571 MDMin: 75 00:22:39 -2829.616993 0.1656 MDMin: 76 00:22:39 -2829.616961 0.1736 MDMin: 77 00:22:39 -2829.616926 0.1799 MDMin: 78 00:22:39 -2829.616895 0.1820 MDMin: 79 00:22:40 -2829.616871 0.1806 MDMin: 80 00:22:40 -2829.616850 0.1764 MDMin: 81 00:22:40 -2829.616825 0.1677 MDMin: 82 00:22:41 -2829.616800 0.1546 MDMin: 83 00:22:41 -2829.616781 0.1418 MDMin: 84 00:22:41 -2829.616766 0.1304 MDMin: 85 00:22:41 -2829.616748 0.1167 MDMin: 86 00:22:42 -2829.616729 0.1015 MDMin: 87 00:22:42 -2829.616713 0.0895 MDMin: 88 00:22:42 -2829.616702 0.0818 MDMin: 89 00:22:42 -2829.616689 0.0729 MDMin: 90 00:22:43 -2829.616674 0.0623 MDMin: 91 00:22:43 -2829.616661 0.0536 MDMin: 92 00:22:43 -2829.616653 0.0487 MDMin: 93 00:22:43 -2829.616644 0.0437 MDMin: 94 00:22:44 -2829.616634 0.0374 MDMin: 95 00:22:44 -2829.616623 0.0316 MDMin: 96 00:22:44 -2829.616617 0.0283 MDMin: 97 00:22:44 -2829.616612 0.0259 MDMin: 98 00:22:45 -2829.616605 0.0251 MDMin: 99 00:22:45 -2829.616597 0.0255 MDMin: 100 00:22:45 -2829.616591 0.0257 MDMin: 101 00:22:45 -2829.616588 0.0258 MDMin: 102 00:22:46 -2829.616584 0.0259 MDMin: 103 00:22:46 -2829.616579 0.0260 MDMin: 104 00:22:46 -2829.616574 0.0260 MDMin: 105 00:22:46 -2829.616572 0.0260 MDMin: 106 00:22:47 -2829.616571 0.0260 MDMin: 107 00:22:47 -2829.616569 0.0259 MDMin: 108 00:22:47 -2829.616566 0.0257 MDMin: 109 00:22:47 -2829.616565 0.0255 MDMin: 110 00:22:48 -2829.616564 0.0255 MDMin: 111 00:22:48 -2829.616564 0.0253 MDMin: 112 00:22:48 -2829.616564 0.0251 MDMin: 113 00:22:48 -2829.616564 0.0248 MDMin: 114 00:22:49 -2829.616536 0.0747 MDMin: 115 00:22:49 -2829.616532 0.0747 MDMin: 116 00:22:49 -2829.616524 0.0756 MDMin: 117 00:22:49 -2829.616516 0.0801 MDMin: 118 00:22:50 -2829.616516 0.0876 MDMin: 119 00:22:50 -2829.616533 0.0927 MDMin: 120 00:22:50 -2829.616574 0.0868 MDMin: 121 00:22:50 -2829.616601 0.0809 MDMin: 122 00:22:51 -2829.616607 0.0795 MDMin: 123 00:22:51 -2829.616629 0.0737 MDMin: 124 00:22:51 -2829.616635 0.0721 MDMin: 125 00:22:51 -2829.616657 0.0665 MDMin: 126 00:22:52 -2829.616678 0.0613 MDMin: 127 00:22:52 -2829.616700 0.0562 MDMin: 128 00:22:52 -2829.616725 0.0507 MDMin: 129 00:22:52 -2829.616752 0.0453 MDMin: 130 00:22:53 -2829.616776 0.0408 MDMin: 131 00:22:53 -2829.616800 0.0369 MDMin: 132 00:22:53 -2829.616828 0.0327 MDMin: 133 00:22:54 -2829.616858 0.0287 MDMin: 134 00:22:54 -2829.616886 0.0255 MDMin: 135 00:22:54 -2829.616911 0.0228 MDMin: 136 00:22:55 -2829.616939 0.0225 MDMin: 137 00:22:55 -2829.616971 0.0227 MDMin: 138 00:22:55 -2829.617002 0.0229 MDMin: 139 00:22:55 -2829.617028 0.0231 MDMin: 140 00:22:56 -2829.617055 0.0232 MDMin: 141 00:22:56 -2829.617086 0.0234 MDMin: 142 00:22:56 -2829.617119 0.0236 MDMin: 143 00:22:57 -2829.617147 0.0237 MDMin: 144 00:22:57 -2829.617173 0.0238 MDMin: 145 00:22:57 -2829.617202 0.0239 MDMin: 146 00:22:58 -2829.617234 0.0240 MDMin: 147 00:22:58 -2829.617264 0.0242 MDMin: 148 00:22:58 -2829.617290 0.0243 MDMin: 149 00:22:59 -2829.617316 0.0244 MDMin: 150 00:22:59 -2829.617346 0.0246 MDMin: 151 00:22:59 -2829.617376 0.0247 MDMin: 152 00:22:59 -2829.617403 0.0249 MDMin: 153 00:23:00 -2829.617427 0.0251 MDMin: 154 00:23:00 -2829.617453 0.0253 MDMin: 155 00:23:00 -2829.617482 0.0256 MDMin: 156 00:23:01 -2829.617509 0.0259 MDMin: 157 00:23:01 -2829.617533 0.0261 MDMin: 158 00:23:01 -2829.617556 0.0265 MDMin: 159 00:23:02 -2829.617581 0.0268 MDMin: 160 00:23:02 -2829.617607 0.0273 MDMin: 161 00:23:02 -2829.617631 0.0278 MDMin: 162 00:23:02 -2829.617653 0.0283 MDMin: 163 00:23:03 -2829.617675 0.0289 MDMin: 164 00:23:03 -2829.617698 0.0296 MDMin: 165 00:23:03 -2829.617722 0.0304 MDMin: 166 00:23:04 -2829.617743 0.0313 MDMin: 167 00:23:04 -2829.617762 0.0322 MDMin: 168 00:23:04 -2829.617783 0.0333 MDMin: 169 00:23:05 -2829.617804 0.0346 MDMin: 170 00:23:05 -2829.617824 0.0361 MDMin: 171 00:23:05 -2829.617843 0.0377 MDMin: 172 00:23:06 -2829.617861 0.0395 MDMin: 173 00:23:06 -2829.617879 0.0416 MDMin: 174 00:23:06 -2829.617898 0.0441 MDMin: 175 00:23:06 -2829.617916 0.0468 MDMin: 176 00:23:07 -2829.617932 0.0497 MDMin: 177 00:23:07 -2829.617948 0.0530 MDMin: 178 00:23:07 -2829.617965 0.0569 MDMin: 179 00:23:07 -2829.617981 0.0613 MDMin: 180 00:23:08 -2829.617996 0.0660 MDMin: 181 00:23:08 -2829.618011 0.0710 MDMin: 182 00:23:08 -2829.618025 0.0765 MDMin: 183 00:23:08 -2829.618039 0.0828 MDMin: 184 00:23:09 -2829.618053 0.0896 MDMin: 185 00:23:09 -2829.618067 0.0964 MDMin: 186 00:23:09 -2829.618079 0.1033 MDMin: 187 00:23:09 -2829.618091 0.1103 MDMin: 188 00:23:10 -2829.618104 0.1171 MDMin: 189 00:23:10 -2829.618116 0.1232 MDMin: 190 00:23:10 -2829.618127 0.1279 MDMin: 191 00:23:10 -2829.618137 0.1312 MDMin: 192 00:23:11 -2829.618148 0.1327 MDMin: 193 00:23:11 -2829.618158 0.1320 MDMin: 194 00:23:11 -2829.618168 0.1291 MDMin: 195 00:23:11 -2829.618177 0.1242 MDMin: 196 00:23:12 -2829.618186 0.1175 MDMin: 197 00:23:12 -2829.618195 0.1094 MDMin: 198 00:23:12 -2829.618203 0.1010 MDMin: 199 00:23:12 -2829.618211 0.0929 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2829.677394 Iterations: 15 Function evaluations: 30 Formation Energy: 1.63493237415 Migration Energy: 0.546410925701 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5472775362638913, 1.6359449551066518] [6, 0.5466281362459995, 1.635242296009892] [7, 0.5464109257013661, 1.6349323741510489] [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: [0.5472775362638913, 0.5466281362459995] Fitting Results: (array([0.5457361 , 0.19267913]), 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: [0.5466281362459995, 0.5464109257013661] Fitting Results: (array([0.5460415 , 0.12671413]), 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: [0.5472775362638913, 0.5466281362459995, 0.5464109257013661] Fitting Results: (array([0.54587301, 0.17353186]), array([3.61746046e-09]), 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: [1.6359449551066518, 1.635242296009892] Fitting Results: (array([1.6342771 , 0.20848127]), 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: [1.635242296009892, 1.6349323741510489] Fitting Results: (array([1.63440526, 0.18079914]), 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: [1.6359449551066518, 1.635242296009892, 1.6349323741510489] Fitting Results: (array([1.63433456, 0.20044614]), array([6.3705333e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5460414967435645, 0.00016862076021949843] Vacancy Formation Energy: [1.6344052629580563, 7.086518964319448e-05] FIRE Uncertainty: 4.76084164802e-06 [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" 0.5460414967435645 "source-unit" "eV" "source-std-uncert-value" 0.00016862076021949843 } "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" 2.8552582859999998 "source-unit" "angstrom" } "host-b" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-c" { "source-value" 2.8552582859999998 "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" 1.6344052629580563 "source-unit" "eV" "source-std-uncert-value" 7.086518964319448e-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" [ "bcc" ] } "host-a" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-b" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "host-c" { "source-value" 2.8552582859999998 "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" -8.268200692839965 "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" 2.8552582859999998 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8552582859999998 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8552582859999998 "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" ] } } ]