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_Wen_2021_FeH__MO_634187028437_000 bcc [2.85487599670887] 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 16:53:22 -997.241107 0.6913 MDMin: 1 16:53:23 -997.299689 0.5290 MDMin: 2 16:53:24 -997.398383 0.3107 MDMin: 3 16:53:24 -997.449461 0.1632 MDMin: 4 16:53:24 -997.464357 0.1108 MDMin: 5 16:53:24 -997.466929 0.1086 MDMin: 6 16:53:25 -997.469561 0.0985 MDMin: 7 16:53:26 -997.470628 0.0923 MDMin: 8 16:53:26 -997.471407 0.0786 MDMin: 9 16:53:27 -997.472090 0.0685 MDMin: 10 16:53:28 -997.472417 0.0617 MDMin: 11 16:53:29 -997.472595 0.0651 MDMin: 12 16:53:29 -997.472742 0.0554 MDMin: 13 16:53:30 -997.472934 0.0495 MDMin: 14 16:53:31 -997.473127 0.0536 MDMin: 15 16:53:31 -997.473179 0.0431 MDMin: 16 16:53:32 -997.473238 0.0424 MDMin: 17 16:53:33 -997.473331 0.0474 MDMin: 18 16:53:34 -997.473356 0.0452 MDMin: 19 16:53:35 -997.473389 0.0446 MDMin: 20 16:53:36 -997.473433 0.0454 MDMin: 21 16:53:36 -997.473452 0.0471 MDMin: 22 16:53:37 -997.473460 0.0442 MDMin: 23 16:53:38 -997.473473 0.0489 MDMin: 24 16:53:38 -997.473477 0.0433 MDMin: 25 16:53:39 -997.473488 0.0411 MDMin: 26 16:53:39 -997.473496 0.0509 MDMin: 27 16:53:40 -997.473503 0.0506 MDMin: 28 16:53:40 -997.473502 0.0432 MDMin: 29 16:53:41 -997.473504 0.0424 MDMin: 30 16:53:42 -997.473507 0.0422 MDMin: 31 16:53:42 -997.473506 0.0450 MDMin: 32 16:53:43 -997.473496 0.0541 MDMin: 33 16:53:43 -997.473476 0.0696 MDMin: 34 16:53:44 -997.473454 0.0893 MDMin: 35 16:53:44 -997.473433 0.1061 MDMin: 36 16:53:45 -997.473425 0.1123 MDMin: 37 16:53:46 -997.473421 0.1147 MDMin: 38 16:53:46 -997.473412 0.1183 MDMin: 39 16:53:46 -997.473399 0.1188 MDMin: 40 16:53:47 -997.473385 0.1316 MDMin: 41 16:53:48 -997.473376 0.1495 MDMin: 42 16:53:48 -997.473370 0.1617 MDMin: 43 16:53:49 -997.473361 0.1799 MDMin: 44 16:53:49 -997.473350 0.2019 MDMin: 45 16:53:50 -997.473339 0.2186 MDMin: 46 16:53:51 -997.473333 0.2261 MDMin: 47 16:53:51 -997.473326 0.2304 MDMin: 48 16:53:52 -997.473318 0.2296 MDMin: 49 16:53:53 -997.473307 0.2183 MDMin: 50 16:53:53 -997.473300 0.2036 MDMin: 51 16:53:54 -997.473294 0.1911 MDMin: 52 16:53:54 -997.473286 0.1694 MDMin: 53 16:53:55 -997.473276 0.1381 MDMin: 54 16:53:55 -997.473267 0.1160 MDMin: 55 16:53:56 -997.473263 0.1069 MDMin: 56 16:53:57 -997.473127 0.0642 MDMin: 57 16:53:57 -997.472937 0.0581 MDMin: 58 16:53:58 -997.472639 0.0494 MDMin: 59 16:53:59 -997.472311 0.0405 MDMin: 60 16:53:59 -997.472181 0.0373 MDMin: 61 16:54:00 -997.472108 0.0385 MDMin: 62 16:54:00 -997.471943 0.0419 MDMin: 63 16:54:01 -997.471709 0.0477 MDMin: 64 16:54:02 -997.471444 0.0565 MDMin: 65 16:54:02 -997.471247 0.0660 MDMin: 66 16:54:03 -997.471193 0.0694 MDMin: 67 16:54:03 -997.471126 0.0739 MDMin: 68 16:54:04 -997.471029 0.0807 MDMin: 69 16:54:04 -997.470925 0.0882 MDMin: 70 16:54:05 -997.470850 0.1052 MDMin: 71 16:54:06 -997.470813 0.1185 MDMin: 72 16:54:06 -997.470776 0.1344 MDMin: 73 16:54:07 -997.470730 0.1580 MDMin: 74 16:54:08 -997.470685 0.1855 MDMin: 75 16:54:08 -997.470655 0.2071 MDMin: 76 16:54:09 -997.470637 0.2200 MDMin: 77 16:54:09 -997.470620 0.2309 MDMin: 78 16:54:10 -997.470602 0.2365 MDMin: 79 16:54:10 -997.470589 0.2305 MDMin: 80 16:54:11 -997.470582 0.2191 MDMin: 81 16:54:12 -997.470579 0.2056 MDMin: 82 16:54:13 -997.470577 0.1822 MDMin: 83 16:54:13 -997.470578 0.1502 MDMin: 84 16:54:14 -997.470582 0.1289 MDMin: 85 16:54:14 -997.470585 0.1170 MDMin: 86 16:54:15 -997.470593 0.0981 MDMin: 87 16:54:15 -997.470608 0.0744 MDMin: 88 16:54:16 -997.470626 0.0585 MDMin: 89 16:54:16 -997.470633 0.0541 MDMin: 90 16:54:17 -997.470650 0.0449 MDMin: 91 16:54:17 -997.470681 0.0327 MDMin: 92 16:54:18 -997.470733 0.0259 MDMin: 93 16:54:18 -997.470789 0.1474 MDMin: 94 16:54:18 -997.470751 0.1461 MDMin: 95 16:54:18 -997.470682 0.1400 MDMin: 96 16:54:18 -997.470600 0.1240 MDMin: 97 16:54:19 -997.470535 0.0961 MDMin: 98 16:54:19 -997.470518 0.0821 MDMin: 99 16:54:20 -997.470517 0.0793 MDMin: 100 16:54:21 -997.470517 0.0685 MDMin: 101 16:54:22 -997.470519 0.0647 MDMin: 102 16:54:22 -997.470531 0.0551 MDMin: 103 16:54:22 -997.470565 0.0419 MDMin: 104 16:54:23 -997.470615 0.0315 MDMin: 105 16:54:23 -997.470631 0.0294 MDMin: 106 16:54:24 -997.470672 0.0275 MDMin: 107 16:54:25 -997.470747 0.0282 MDMin: 108 16:54:25 -997.470865 0.0290 MDMin: 109 16:54:26 -997.470996 0.0295 MDMin: 110 16:54:26 -997.471025 0.0296 MDMin: 111 16:54:27 -997.471082 0.0298 MDMin: 112 16:54:28 -997.471174 0.0300 MDMin: 113 16:54:28 -997.471298 0.0303 MDMin: 114 16:54:29 -997.471398 0.0305 MDMin: 115 16:54:29 -997.471427 0.0305 MDMin: 116 16:54:30 -997.471499 0.0307 MDMin: 117 16:54:31 -997.471608 0.0309 MDMin: 118 16:54:32 -997.471741 0.0311 MDMin: 119 16:54:32 -997.471827 0.0313 MDMin: 120 16:54:33 -997.471853 0.0314 MDMin: 121 16:54:34 -997.471926 0.0316 MDMin: 122 16:54:35 -997.472022 0.0319 MDMin: 123 16:54:35 -997.472107 0.0322 MDMin: 124 16:54:36 -997.472152 0.0324 MDMin: 125 16:54:37 -997.472204 0.0327 MDMin: 126 16:54:37 -997.472278 0.0330 MDMin: 127 16:54:38 -997.472364 0.0336 MDMin: 128 16:54:39 -997.472429 0.0340 MDMin: 129 16:54:39 -997.472471 0.0344 MDMin: 130 16:54:40 -997.472528 0.0349 MDMin: 131 16:54:41 -997.472604 0.0357 MDMin: 132 16:54:41 -997.472681 0.0366 MDMin: 133 16:54:42 -997.472732 0.0373 MDMin: 134 16:54:43 -997.472773 0.0380 MDMin: 135 16:54:44 -997.472831 0.0390 MDMin: 136 16:54:45 -997.472902 0.0405 MDMin: 137 16:54:45 -997.472968 0.0421 MDMin: 138 16:54:45 -997.473011 0.0433 MDMin: 139 16:54:45 -997.473054 0.0447 MDMin: 140 16:54:45 -997.473110 0.0467 MDMin: 141 16:54:46 -997.473173 0.0493 MDMin: 142 16:54:47 -997.473227 0.0520 MDMin: 143 16:54:48 -997.473266 0.0543 MDMin: 144 16:54:49 -997.473309 0.0572 MDMin: 145 16:54:49 -997.473362 0.0614 MDMin: 146 16:54:50 -997.473417 0.0665 MDMin: 147 16:54:51 -997.473462 0.0715 MDMin: 148 16:54:51 -997.473499 0.0763 MDMin: 149 16:54:52 -997.473541 0.0826 MDMin: 150 16:54:52 -997.473590 0.0908 MDMin: 151 16:54:52 -997.473637 0.1000 MDMin: 152 16:54:52 -997.473676 0.1087 MDMin: 153 16:54:53 -997.473711 0.1175 MDMin: 154 16:54:54 -997.473751 0.1281 MDMin: 155 16:54:54 -997.473794 0.1401 MDMin: 156 16:54:55 -997.473834 0.1514 MDMin: 157 16:54:56 -997.473869 0.1607 MDMin: 158 16:54:56 -997.473902 0.1685 MDMin: 159 16:54:57 -997.473939 0.1746 MDMin: 160 16:54:57 -997.473976 0.1772 MDMin: 161 16:54:58 -997.474010 0.1754 MDMin: 162 16:54:59 -997.474040 0.1701 MDMin: 163 16:55:00 -997.474071 0.1610 MDMin: 164 16:55:00 -997.474104 0.1473 MDMin: 165 16:55:01 -997.474136 0.1323 MDMin: 166 16:55:01 -997.474163 0.1191 MDMin: 167 16:55:02 -997.474190 0.1061 MDMin: 168 16:55:03 -997.474219 0.0921 MDMin: 169 16:55:03 -997.474249 0.0790 MDMin: 170 16:55:04 -997.474275 0.0688 MDMin: 171 16:55:05 -997.474298 0.0603 MDMin: 172 16:55:05 -997.474324 0.0516 MDMin: 173 16:55:06 -997.474352 0.0433 MDMin: 174 16:55:06 -997.474376 0.0370 MDMin: 175 16:55:07 -997.474396 0.0324 MDMin: 176 16:55:08 -997.474419 0.0302 MDMin: 177 16:55:08 -997.474445 0.0305 MDMin: 178 16:55:09 -997.474468 0.0307 MDMin: 179 16:55:10 -997.474486 0.0307 MDMin: 180 16:55:10 -997.474505 0.0308 MDMin: 181 16:55:11 -997.474529 0.0307 MDMin: 182 16:55:11 -997.474552 0.0306 MDMin: 183 16:55:12 -997.474568 0.0305 MDMin: 184 16:55:12 -997.474584 0.0304 MDMin: 185 16:55:13 -997.474606 0.0302 MDMin: 186 16:55:13 -997.474628 0.0299 MDMin: 187 16:55:14 -997.474643 0.0297 MDMin: 188 16:55:14 -997.474656 0.0296 MDMin: 189 16:55:15 -997.474674 0.0293 MDMin: 190 16:55:16 -997.474696 0.0290 MDMin: 191 16:55:17 -997.474712 0.0287 MDMin: 192 16:55:17 -997.474722 0.0286 MDMin: 193 16:55:18 -997.474737 0.0283 MDMin: 194 16:55:19 -997.474758 0.0280 MDMin: 195 16:55:19 -997.474777 0.0277 MDMin: 196 16:55:19 -997.474786 0.0276 MDMin: 197 16:55:20 -997.474797 0.0274 MDMin: 198 16:55:20 -997.474813 0.0271 MDMin: 199 16:55:20 -997.474831 0.0268 MDMin: 200 16:55:20 -997.474842 0.0266 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 997.562436 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7215260495026996 Migration Energy: 0.5502111459251182 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:25 -1728.043957 0.6931 MDMin: 1 16:55:26 -1728.102831 0.5303 MDMin: 2 16:55:27 -1728.201942 0.3106 MDMin: 3 16:55:27 -1728.253088 0.1626 MDMin: 4 16:55:28 -1728.267750 0.1103 MDMin: 5 16:55:29 -1728.270222 0.1081 MDMin: 6 16:55:30 -1728.272966 0.0985 MDMin: 7 16:55:30 -1728.274146 0.0917 MDMin: 8 16:55:31 -1728.274980 0.0782 MDMin: 9 16:55:31 -1728.275685 0.0686 MDMin: 10 16:55:32 -1728.276050 0.0621 MDMin: 11 16:55:33 -1728.276292 0.0651 MDMin: 12 16:55:34 -1728.276469 0.0555 MDMin: 13 16:55:34 -1728.276701 0.0497 MDMin: 14 16:55:35 -1728.276942 0.0420 MDMin: 15 16:55:36 -1728.277076 0.0519 MDMin: 16 16:55:37 -1728.277121 0.0446 MDMin: 17 16:55:37 -1728.277215 0.0484 MDMin: 18 16:55:38 -1728.277264 0.0478 MDMin: 19 16:55:38 -1728.277328 0.0471 MDMin: 20 16:55:39 -1728.277408 0.0434 MDMin: 21 16:55:40 -1728.277444 0.0507 MDMin: 22 16:55:41 -1728.277460 0.0410 MDMin: 23 16:55:41 -1728.277484 0.0381 MDMin: 24 16:55:42 -1728.277512 0.0522 MDMin: 25 16:55:43 -1728.277524 0.0520 MDMin: 26 16:55:43 -1728.277536 0.0418 MDMin: 27 16:55:44 -1728.277542 0.0415 MDMin: 28 16:55:45 -1728.277557 0.0409 MDMin: 29 16:55:45 -1728.277572 0.0432 MDMin: 30 16:55:46 -1728.277579 0.0519 MDMin: 31 16:55:46 -1728.277575 0.0677 MDMin: 32 16:55:47 -1728.277562 0.0883 MDMin: 33 16:55:47 -1728.277548 0.1049 MDMin: 34 16:55:48 -1728.277543 0.1102 MDMin: 35 16:55:49 -1728.277539 0.1131 MDMin: 36 16:55:50 -1728.277532 0.1166 MDMin: 37 16:55:50 -1728.277521 0.1171 MDMin: 38 16:55:51 -1728.277512 0.1133 MDMin: 39 16:55:51 -1728.277506 0.1192 MDMin: 40 16:55:52 -1728.277501 0.1309 MDMin: 41 16:55:52 -1728.277492 0.1485 MDMin: 42 16:55:53 -1728.277482 0.1700 MDMin: 43 16:55:53 -1728.277474 0.1876 MDMin: 44 16:55:53 -1728.277468 0.1992 MDMin: 45 16:55:53 -1728.277461 0.2114 MDMin: 46 16:55:54 -1728.277452 0.2223 MDMin: 47 16:55:54 -1728.277442 0.2259 MDMin: 48 16:55:54 -1728.277436 0.2229 MDMin: 49 16:55:55 -1728.277430 0.2162 MDMin: 50 16:55:55 -1728.277422 0.2012 MDMin: 51 16:55:56 -1728.277412 0.1766 MDMin: 52 16:55:57 -1728.277405 0.1556 MDMin: 53 16:55:58 -1728.277400 0.1423 MDMin: 54 16:55:58 -1728.277393 0.1225 MDMin: 55 16:55:59 -1728.277276 0.0620 MDMin: 56 16:55:59 -1728.277151 0.0581 MDMin: 57 16:56:00 -1728.276951 0.0521 MDMin: 58 16:56:00 -1728.276696 0.0451 MDMin: 59 16:56:01 -1728.276512 0.0405 MDMin: 60 16:56:02 -1728.276425 0.0384 MDMin: 61 16:56:02 -1728.276263 0.0393 MDMin: 62 16:56:03 -1728.276034 0.0444 MDMin: 63 16:56:03 -1728.275799 0.0515 MDMin: 64 16:56:03 -1728.275690 0.0559 MDMin: 65 16:56:03 -1728.275639 0.0584 MDMin: 66 16:56:04 -1728.275527 0.0639 MDMin: 67 16:56:04 -1728.275376 0.0723 MDMin: 68 16:56:05 -1728.275213 0.0822 MDMin: 69 16:56:06 -1728.275069 0.0959 MDMin: 70 16:56:06 -1728.274995 0.1185 MDMin: 71 16:56:07 -1728.274976 0.1264 MDMin: 72 16:56:08 -1728.274931 0.1471 MDMin: 73 16:56:09 -1728.274878 0.1770 MDMin: 74 16:56:09 -1728.274834 0.2075 MDMin: 75 16:56:10 -1728.274812 0.2229 MDMin: 76 16:56:11 -1728.274804 0.2284 MDMin: 77 16:56:11 -1728.274790 0.2331 MDMin: 78 16:56:12 -1728.274776 0.2234 MDMin: 79 16:56:13 -1728.274769 0.1855 MDMin: 80 16:56:14 -1728.274770 0.1636 MDMin: 81 16:56:14 -1728.274770 0.1571 MDMin: 82 16:56:15 -1728.274774 0.1341 MDMin: 83 16:56:16 -1728.274780 0.1137 MDMin: 84 16:56:16 -1728.274786 0.0997 MDMin: 85 16:56:17 -1728.274794 0.0866 MDMin: 86 16:56:17 -1728.274806 0.0722 MDMin: 87 16:56:18 -1728.274820 0.0600 MDMin: 88 16:56:19 -1728.274831 0.0525 MDMin: 89 16:56:19 -1728.274844 0.0459 MDMin: 90 16:56:20 -1728.274862 0.0383 MDMin: 91 16:56:21 -1728.274882 0.0316 MDMin: 92 16:56:22 -1728.274899 0.0275 MDMin: 93 16:56:23 -1728.274913 0.0255 MDMin: 94 16:56:23 -1728.274934 0.0262 MDMin: 95 16:56:24 -1728.274961 0.0270 MDMin: 96 16:56:24 -1728.274983 0.0276 MDMin: 97 16:56:25 -1728.274940 0.1410 MDMin: 98 16:56:25 -1728.274901 0.1405 MDMin: 99 16:56:26 -1728.274833 0.1361 MDMin: 100 16:56:26 -1728.274757 0.1228 MDMin: 101 16:56:27 -1728.274705 0.0960 MDMin: 102 16:56:27 -1728.274697 0.0810 MDMin: 103 16:56:28 -1728.274698 0.0783 MDMin: 104 16:56:29 -1728.274706 0.0673 MDMin: 105 16:56:29 -1728.274709 0.0649 MDMin: 106 16:56:30 -1728.274726 0.0561 MDMin: 107 16:56:31 -1728.274744 0.0499 MDMin: 108 16:56:31 -1728.274765 0.0445 MDMin: 109 16:56:32 -1728.274796 0.0383 MDMin: 110 16:56:33 -1728.274835 0.0324 MDMin: 111 16:56:33 -1728.274870 0.0283 MDMin: 112 16:56:34 -1728.274902 0.0279 MDMin: 113 16:56:35 -1728.274946 0.0283 MDMin: 114 16:56:36 -1728.275004 0.0288 MDMin: 115 16:56:36 -1728.275057 0.0292 MDMin: 116 16:56:37 -1728.275095 0.0294 MDMin: 117 16:56:37 -1728.275145 0.0297 MDMin: 118 16:56:38 -1728.275212 0.0301 MDMin: 119 16:56:39 -1728.275281 0.0304 MDMin: 120 16:56:39 -1728.275330 0.0306 MDMin: 121 16:56:40 -1728.275378 0.0308 MDMin: 122 16:56:40 -1728.275444 0.0311 MDMin: 123 16:56:41 -1728.275522 0.0314 MDMin: 124 16:56:42 -1728.275585 0.0316 MDMin: 125 16:56:43 -1728.275632 0.0318 MDMin: 126 16:56:43 -1728.275692 0.0320 MDMin: 127 16:56:44 -1728.275770 0.0323 MDMin: 128 16:56:44 -1728.275845 0.0326 MDMin: 129 16:56:45 -1728.275898 0.0328 MDMin: 130 16:56:46 -1728.275950 0.0331 MDMin: 131 16:56:47 -1728.276019 0.0334 MDMin: 132 16:56:47 -1728.276098 0.0338 MDMin: 133 16:56:48 -1728.276161 0.0342 MDMin: 134 16:56:48 -1728.276210 0.0345 MDMin: 135 16:56:48 -1728.276269 0.0348 MDMin: 136 16:56:49 -1728.276343 0.0354 MDMin: 137 16:56:49 -1728.276414 0.0359 MDMin: 138 16:56:49 -1728.276467 0.0364 MDMin: 139 16:56:49 -1728.276517 0.0369 MDMin: 140 16:56:50 -1728.276581 0.0376 MDMin: 141 16:56:50 -1728.276651 0.0384 MDMin: 142 16:56:50 -1728.276711 0.0393 MDMin: 143 16:56:51 -1728.276759 0.0400 MDMin: 144 16:56:52 -1728.276812 0.0409 MDMin: 145 16:56:53 -1728.276876 0.0421 MDMin: 146 16:56:53 -1728.276939 0.0435 MDMin: 147 16:56:53 -1728.276990 0.0447 MDMin: 148 16:56:54 -1728.277036 0.0460 MDMin: 149 16:56:54 -1728.277091 0.0477 MDMin: 150 16:56:55 -1728.277151 0.0498 MDMin: 151 16:56:56 -1728.277205 0.0520 MDMin: 152 16:56:56 -1728.277250 0.0542 MDMin: 153 16:56:56 -1728.277296 0.0566 MDMin: 154 16:56:57 -1728.277350 0.0599 MDMin: 155 16:56:58 -1728.277404 0.0638 MDMin: 156 16:56:58 -1728.277450 0.0677 MDMin: 157 16:56:59 -1728.277492 0.0719 MDMin: 158 16:56:59 -1728.277538 0.0771 MDMin: 159 16:57:00 -1728.277587 0.0836 MDMin: 160 16:57:00 -1728.277635 0.0907 MDMin: 161 16:57:01 -1728.277676 0.0978 MDMin: 162 16:57:01 -1728.277717 0.1054 MDMin: 163 16:57:01 -1728.277760 0.1144 MDMin: 164 16:57:02 -1728.277805 0.1244 MDMin: 165 16:57:03 -1728.277846 0.1343 MDMin: 166 16:57:03 -1728.277884 0.1434 MDMin: 167 16:57:03 -1728.277921 0.1523 MDMin: 168 16:57:03 -1728.277961 0.1606 MDMin: 169 16:57:04 -1728.278001 0.1670 MDMin: 170 16:57:04 -1728.278037 0.1704 MDMin: 171 16:57:05 -1728.278070 0.1709 MDMin: 172 16:57:05 -1728.278105 0.1679 MDMin: 173 16:57:06 -1728.278141 0.1611 MDMin: 174 16:57:06 -1728.278175 0.1514 MDMin: 175 16:57:07 -1728.278206 0.1403 MDMin: 176 16:57:07 -1728.278236 0.1280 MDMin: 177 16:57:08 -1728.278269 0.1147 MDMin: 178 16:57:08 -1728.278300 0.1018 MDMin: 179 16:57:09 -1728.278329 0.0906 MDMin: 180 16:57:09 -1728.278356 0.0804 MDMin: 181 16:57:10 -1728.278385 0.0702 MDMin: 182 16:57:10 -1728.278415 0.0609 MDMin: 183 16:57:11 -1728.278441 0.0532 MDMin: 184 16:57:11 -1728.278466 0.0468 MDMin: 185 16:57:11 -1728.278492 0.0406 MDMin: 186 16:57:12 -1728.278519 0.0348 MDMin: 187 16:57:12 -1728.278544 0.0301 MDMin: 188 16:57:12 -1728.278566 0.0298 MDMin: 189 16:57:13 -1728.278589 0.0301 MDMin: 190 16:57:13 -1728.278614 0.0303 MDMin: 191 16:57:14 -1728.278637 0.0304 MDMin: 192 16:57:14 -1728.278657 0.0304 MDMin: 193 16:57:15 -1728.278677 0.0304 MDMin: 194 16:57:16 -1728.278701 0.0303 MDMin: 195 16:57:16 -1728.278723 0.0302 MDMin: 196 16:57:17 -1728.278740 0.0301 MDMin: 197 16:57:18 -1728.278758 0.0300 MDMin: 198 16:57:18 -1728.278779 0.0298 MDMin: 199 16:57:19 -1728.278800 0.0296 MDMin: 200 16:57:20 -1728.278816 0.0294 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1728.366019 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7211268045541601 Migration Energy: 0.5495153192348425 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:57:23 -2747.955309 0.6930 MDMin: 1 16:57:24 -2748.014200 0.5302 MDMin: 2 16:57:24 -2748.113348 0.3107 MDMin: 3 16:57:24 -2748.164553 0.1628 MDMin: 4 16:57:24 -2748.179266 0.1105 MDMin: 5 16:57:25 -2748.181754 0.1083 MDMin: 6 16:57:26 -2748.184499 0.0985 MDMin: 7 16:57:26 -2748.185686 0.0918 MDMin: 8 16:57:27 -2748.186543 0.0782 MDMin: 9 16:57:27 -2748.187282 0.0684 MDMin: 10 16:57:27 -2748.187666 0.0619 MDMin: 11 16:57:28 -2748.187917 0.0650 MDMin: 12 16:57:28 -2748.188113 0.0554 MDMin: 13 16:57:29 -2748.188369 0.0495 MDMin: 14 16:57:29 -2748.188631 0.0539 MDMin: 15 16:57:31 -2748.188716 0.0449 MDMin: 16 16:57:32 -2748.188813 0.0444 MDMin: 17 16:57:32 -2748.188964 0.0445 MDMin: 18 16:57:33 -2748.189107 0.0461 MDMin: 19 16:57:34 -2748.189159 0.0505 MDMin: 20 16:57:34 -2748.189192 0.0426 MDMin: 21 16:57:35 -2748.189227 0.0524 MDMin: 22 16:57:36 -2748.189260 0.0396 MDMin: 23 16:57:37 -2748.189290 0.0534 MDMin: 24 16:57:38 -2748.189307 0.0397 MDMin: 25 16:57:39 -2748.189330 0.0389 MDMin: 26 16:57:40 -2748.189369 0.0383 MDMin: 27 16:57:40 -2748.189413 0.0416 MDMin: 28 16:57:41 -2748.189447 0.0516 MDMin: 29 16:57:42 -2748.189464 0.0694 MDMin: 30 16:57:43 -2748.189463 0.0607 MDMin: 31 16:57:43 -2748.189464 0.0585 MDMin: 32 16:57:44 -2748.189462 0.0512 MDMin: 33 16:57:45 -2748.189456 0.0390 MDMin: 34 16:57:45 -2748.189452 0.0402 MDMin: 35 16:57:46 -2748.189449 0.0412 MDMin: 36 16:57:46 -2748.189442 0.0781 MDMin: 37 16:57:47 -2748.189442 0.0786 MDMin: 38 16:57:48 -2748.189441 0.0801 MDMin: 39 16:57:48 -2748.189430 0.0528 MDMin: 40 16:57:49 -2748.189428 0.0523 MDMin: 41 16:57:50 -2748.189421 0.0509 MDMin: 42 16:57:51 -2748.189401 0.0788 MDMin: 43 16:57:52 -2748.189400 0.0792 MDMin: 44 16:57:53 -2748.189392 0.0801 MDMin: 45 16:57:53 -2748.189375 0.0833 MDMin: 46 16:57:54 -2748.189348 0.0882 MDMin: 47 16:57:55 -2748.189315 0.0883 MDMin: 48 16:57:55 -2748.189286 0.0935 MDMin: 49 16:57:55 -2748.189278 0.1013 MDMin: 50 16:57:56 -2748.189270 0.1091 MDMin: 51 16:57:56 -2748.189255 0.1237 MDMin: 52 16:57:57 -2748.189236 0.1446 MDMin: 53 16:57:57 -2748.189217 0.1659 MDMin: 54 16:57:58 -2748.189206 0.1772 MDMin: 55 16:57:58 -2748.189199 0.1856 MDMin: 56 16:57:59 -2748.189186 0.1969 MDMin: 57 16:58:00 -2748.189168 0.2054 MDMin: 58 16:58:00 -2748.189151 0.2038 MDMin: 59 16:58:01 -2748.189143 0.1990 MDMin: 60 16:58:02 -2748.189134 0.1912 MDMin: 61 16:58:02 -2748.189120 0.1735 MDMin: 62 16:58:03 -2748.189104 0.1459 MDMin: 63 16:58:04 -2748.189093 0.1286 MDMin: 64 16:58:04 -2748.189087 0.1199 MDMin: 65 16:58:05 -2748.189075 0.1021 MDMin: 66 16:58:06 -2748.188909 0.0427 MDMin: 67 16:58:06 -2748.188696 0.0377 MDMin: 68 16:58:07 -2748.188447 0.0344 MDMin: 69 16:58:07 -2748.188301 0.0352 MDMin: 70 16:58:08 -2748.188213 0.0362 MDMin: 71 16:58:09 -2748.188053 0.0383 MDMin: 72 16:58:10 -2748.187830 0.0422 MDMin: 73 16:58:11 -2748.187608 0.0481 MDMin: 74 16:58:11 -2748.187513 0.0517 MDMin: 75 16:58:12 -2748.187461 0.0539 MDMin: 76 16:58:12 -2748.187355 0.0585 MDMin: 77 16:58:13 -2748.187212 0.0651 MDMin: 78 16:58:14 -2748.187059 0.0721 MDMin: 79 16:58:14 -2748.186927 0.0845 MDMin: 80 16:58:15 -2748.186862 0.1047 MDMin: 81 16:58:16 -2748.186847 0.1110 MDMin: 82 16:58:17 -2748.186810 0.1290 MDMin: 83 16:58:17 -2748.186772 0.1542 MDMin: 84 16:58:18 -2748.186746 0.1786 MDMin: 85 16:58:19 -2748.186735 0.1921 MDMin: 86 16:58:20 -2748.186728 0.2027 MDMin: 87 16:58:21 -2748.186720 0.2144 MDMin: 88 16:58:21 -2748.186717 0.2197 MDMin: 89 16:58:22 -2748.186719 0.2137 MDMin: 90 16:58:23 -2748.186723 0.2061 MDMin: 91 16:58:23 -2748.186728 0.1922 MDMin: 92 16:58:24 -2748.186740 0.1657 MDMin: 93 16:58:24 -2748.186756 0.1367 MDMin: 94 16:58:25 -2748.186766 0.1235 MDMin: 95 16:58:26 -2748.186778 0.1090 MDMin: 96 16:58:26 -2748.186799 0.0886 MDMin: 97 16:58:27 -2748.186827 0.0693 MDMin: 98 16:58:28 -2748.186843 0.0609 MDMin: 99 16:58:29 -2748.186857 0.0548 MDMin: 100 16:58:29 -2748.186883 0.0453 MDMin: 101 16:58:30 -2748.186922 0.0341 MDMin: 102 16:58:31 -2748.186957 0.0270 MDMin: 103 16:58:31 -2748.186970 0.0252 MDMin: 104 16:58:31 -2748.187000 0.0261 MDMin: 105 16:58:32 -2748.186863 0.1411 MDMin: 106 16:58:32 -2748.186815 0.1377 MDMin: 107 16:58:33 -2748.186742 0.1285 MDMin: 108 16:58:34 -2748.186668 0.1095 MDMin: 109 16:58:35 -2748.186631 0.0782 MDMin: 110 16:58:35 -2748.186644 0.0600 MDMin: 111 16:58:35 -2748.186648 0.0577 MDMin: 112 16:58:36 -2748.186672 0.0482 MDMin: 113 16:58:37 -2748.186679 0.0463 MDMin: 114 16:58:37 -2748.186710 0.0392 MDMin: 115 16:58:38 -2748.186724 0.0370 MDMin: 116 16:58:38 -2748.186763 0.0312 MDMin: 117 16:58:39 -2748.186832 0.0279 MDMin: 118 16:58:39 -2748.186903 0.0285 MDMin: 119 16:58:40 -2748.186930 0.0287 MDMin: 120 16:58:41 -2748.186982 0.0291 MDMin: 121 16:58:42 -2748.187069 0.0296 MDMin: 122 16:58:43 -2748.187183 0.0302 MDMin: 123 16:58:43 -2748.187252 0.0305 MDMin: 124 16:58:44 -2748.187276 0.0306 MDMin: 125 16:58:45 -2748.187346 0.0309 MDMin: 126 16:58:46 -2748.187442 0.0313 MDMin: 127 16:58:47 -2748.187526 0.0316 MDMin: 128 16:58:47 -2748.187569 0.0318 MDMin: 129 16:58:48 -2748.187627 0.0321 MDMin: 130 16:58:48 -2748.187713 0.0324 MDMin: 131 16:58:49 -2748.187808 0.0329 MDMin: 132 16:58:49 -2748.187870 0.0332 MDMin: 133 16:58:50 -2748.187915 0.0334 MDMin: 134 16:58:50 -2748.187984 0.0338 MDMin: 135 16:58:51 -2748.188078 0.0343 MDMin: 136 16:58:52 -2748.188169 0.0349 MDMin: 137 16:58:52 -2748.188219 0.0353 MDMin: 138 16:58:53 -2748.188268 0.0357 MDMin: 139 16:58:54 -2748.188341 0.0363 MDMin: 140 16:58:54 -2748.188430 0.0372 MDMin: 141 16:58:55 -2748.188503 0.0380 MDMin: 142 16:58:56 -2748.188548 0.0386 MDMin: 143 16:58:56 -2748.188603 0.0393 MDMin: 144 16:58:57 -2748.188679 0.0404 MDMin: 145 16:58:57 -2748.188758 0.0418 MDMin: 146 16:58:58 -2748.188814 0.0429 MDMin: 147 16:58:58 -2748.188857 0.0438 MDMin: 148 16:58:59 -2748.188916 0.0453 MDMin: 149 16:59:00 -2748.188989 0.0473 MDMin: 150 16:59:00 -2748.189057 0.0494 MDMin: 151 16:59:01 -2748.189103 0.0511 MDMin: 152 16:59:01 -2748.189149 0.0530 MDMin: 153 16:59:02 -2748.189207 0.0558 MDMin: 154 16:59:02 -2748.189273 0.0594 MDMin: 155 16:59:03 -2748.189328 0.0629 MDMin: 156 16:59:04 -2748.189370 0.0661 MDMin: 157 16:59:04 -2748.189417 0.0701 MDMin: 158 16:59:05 -2748.189473 0.0757 MDMin: 159 16:59:06 -2748.189530 0.0825 MDMin: 160 16:59:06 -2748.189576 0.0888 MDMin: 161 16:59:07 -2748.189616 0.0950 MDMin: 162 16:59:07 -2748.189662 0.1027 MDMin: 163 16:59:08 -2748.189713 0.1122 MDMin: 164 16:59:09 -2748.189762 0.1221 MDMin: 165 16:59:09 -2748.189802 0.1308 MDMin: 166 16:59:10 -2748.189841 0.1393 MDMin: 167 16:59:11 -2748.189884 0.1483 MDMin: 168 16:59:12 -2748.189929 0.1568 MDMin: 169 16:59:12 -2748.189970 0.1627 MDMin: 170 16:59:13 -2748.190006 0.1658 MDMin: 171 16:59:13 -2748.190042 0.1664 MDMin: 172 16:59:14 -2748.190082 0.1635 MDMin: 173 16:59:15 -2748.190121 0.1567 MDMin: 174 16:59:16 -2748.190155 0.1481 MDMin: 175 16:59:16 -2748.190186 0.1381 MDMin: 176 16:59:17 -2748.190221 0.1257 MDMin: 177 16:59:17 -2748.190257 0.1121 MDMin: 178 16:59:18 -2748.190290 0.1002 MDMin: 179 16:59:18 -2748.190318 0.0903 MDMin: 180 16:59:19 -2748.190348 0.0801 MDMin: 181 16:59:19 -2748.190382 0.0695 MDMin: 182 16:59:20 -2748.190413 0.0606 MDMin: 183 16:59:20 -2748.190438 0.0539 MDMin: 184 16:59:21 -2748.190465 0.0475 MDMin: 185 16:59:21 -2748.190495 0.0409 MDMin: 186 16:59:22 -2748.190525 0.0350 MDMin: 187 16:59:22 -2748.190549 0.0309 MDMin: 188 16:59:23 -2748.190572 0.0293 MDMin: 189 16:59:23 -2748.190599 0.0296 MDMin: 190 16:59:24 -2748.190627 0.0298 MDMin: 191 16:59:25 -2748.190650 0.0300 MDMin: 192 16:59:26 -2748.190669 0.0300 MDMin: 193 16:59:26 -2748.190693 0.0300 MDMin: 194 16:59:27 -2748.190719 0.0300 MDMin: 195 16:59:27 -2748.190742 0.0299 MDMin: 196 16:59:28 -2748.190758 0.0299 MDMin: 197 16:59:29 -2748.190778 0.0297 MDMin: 198 16:59:29 -2748.190804 0.0296 MDMin: 199 16:59:30 -2748.190826 0.0294 MDMin: 200 16:59:31 -2748.190841 0.0293 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2748.277641 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7209466133954265 Migration Energy: 0.54923838440709 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5502111459251182, 1.7215260495026996] [6, 0.5495153192348425, 1.7211268045541601] [7, 0.54923838440709, 1.7209466133954265] [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: [0.5502111459251182, 0.5495153192348425] Fitting Results: (array([0.54855951, 0.20645407]), 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: [0.5495153192348425, 0.54923838440709] Fitting Results: (array([0.54876738, 0.16155549]), 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: [0.5502111459251182, 0.5495153192348425, 0.54923838440709] Fitting Results: (array([0.5486527 , 0.19342163]), array([1.67587633e-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: [1.7215260495026996, 1.7211268045541601] Fitting Results: (array([1.72057839, 0.11845729]), 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: [1.7211268045541601, 1.7209466133954265] Fitting Results: (array([1.72064015, 0.10511813]), 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: [1.7215260495026996, 1.7211268045541601, 1.7209466133954265] Fitting Results: (array([1.72060608, 0.11458541]), array([1.47922362e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5487673771409916, 0.0001146789628568845] Vacancy Formation Energy: [1.7206401465427774, 3.407059280702285e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.5487673771409916 "source-unit" "eV" "source-std-uncert-value" 0.0001146789628568845 } "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" 2.85487599670887 "source-unit" "angstrom" } "host-b" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "host-c" { "source-value" 2.85487599670887 "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" 1.7206401465427774 "source-unit" "eV" "source-std-uncert-value" 3.407059280702285e-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" 2.85487599670887 "source-unit" "angstrom" } "host-b" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "host-c" { "source-value" 2.85487599670887 "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" -8.030796572272065 "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" 2.85487599670887 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.85487599670887 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.85487599670887 "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" ] } } ]