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: Pt MEAM_LAMMPS_KimLee_2006_PtFe__MO_343168101490_002 fcc [3.9173715934157367] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:16:24 -1467.050079 3.3935 MDMin: 1 12:16:25 -1467.810250 1.8312 MDMin: 2 12:16:26 -1468.188697 1.0548 MDMin: 3 12:16:27 -1468.258169 0.5660 MDMin: 4 12:16:27 -1468.300725 0.5359 MDMin: 5 12:16:29 -1468.319452 0.3083 MDMin: 6 12:16:30 -1468.334632 0.2540 MDMin: 7 12:16:30 -1468.343469 0.5630 MDMin: 8 12:16:30 -1468.346279 0.2162 MDMin: 9 12:16:31 -1468.349092 0.2125 MDMin: 10 12:16:32 -1468.352296 0.2028 MDMin: 11 12:16:33 -1468.354278 0.1939 MDMin: 12 12:16:34 -1468.355174 0.1878 MDMin: 13 12:16:35 -1468.356515 0.1745 MDMin: 14 12:16:36 -1468.357971 0.1582 MDMin: 15 12:16:37 -1468.358658 0.1485 MDMin: 16 12:16:37 -1468.358987 0.1290 MDMin: 17 12:16:38 -1468.359700 0.1081 MDMin: 18 12:16:39 -1468.360573 0.1173 MDMin: 19 12:16:40 -1468.360976 0.1915 MDMin: 20 12:16:41 -1468.361086 0.0830 MDMin: 21 12:16:42 -1468.361433 0.0907 MDMin: 22 12:16:42 -1468.361684 0.4023 MDMin: 23 12:16:43 -1468.361735 0.3374 MDMin: 24 12:16:44 -1468.361801 0.2578 MDMin: 25 12:16:46 -1468.361853 0.2019 MDMin: 26 12:16:47 -1468.361882 0.1746 MDMin: 27 12:16:47 -1468.361928 0.1346 MDMin: 28 12:16:48 -1468.361991 0.0963 MDMin: 29 12:16:50 -1468.362029 0.1124 MDMin: 30 12:16:50 -1468.362053 0.1390 MDMin: 31 12:16:52 -1468.362101 0.1986 MDMin: 32 12:16:52 -1468.362171 0.2981 MDMin: 33 12:16:53 -1468.362232 0.3879 MDMin: 34 12:16:54 -1468.362270 0.4369 MDMin: 35 12:16:55 -1468.362313 0.4751 MDMin: 36 12:16:56 -1468.362380 0.4962 MDMin: 37 12:16:57 -1468.362454 0.4747 MDMin: 38 12:16:58 -1468.362505 0.4447 MDMin: 39 12:16:59 -1468.362556 0.4105 MDMin: 40 12:17:00 -1468.362642 0.3515 MDMin: 41 12:17:00 -1468.362740 0.2919 MDMin: 42 12:17:01 -1468.362802 0.2612 MDMin: 43 12:17:02 -1468.362867 0.2336 MDMin: 44 12:17:02 -1468.362978 0.1935 MDMin: 45 12:17:03 -1468.363107 0.1600 MDMin: 46 12:17:04 -1468.363201 0.1931 MDMin: 47 12:17:05 -1468.363282 0.2286 MDMin: 48 12:17:06 -1468.363400 0.2874 MDMin: 49 12:17:07 -1468.363545 0.3667 MDMin: 50 12:17:07 -1468.363672 0.4305 MDMin: 51 12:17:08 -1468.363774 0.4657 MDMin: 52 12:17:09 -1468.363887 0.4813 MDMin: 53 12:17:10 -1468.364028 0.4698 MDMin: 54 12:17:11 -1468.364159 0.4409 MDMin: 55 12:17:11 -1468.364265 0.4131 MDMin: 56 12:17:13 -1468.364389 0.3797 MDMin: 57 12:17:13 -1468.364542 0.3397 MDMin: 58 12:17:14 -1468.364681 0.3076 MDMin: 59 12:17:16 -1468.364793 0.2844 MDMin: 60 12:17:16 -1468.364933 0.2579 MDMin: 61 12:17:17 -1468.365106 0.2287 MDMin: 62 12:17:18 -1468.365251 0.2073 MDMin: 63 12:17:19 -1468.365368 0.1920 MDMin: 64 12:17:20 -1468.365527 0.1729 MDMin: 65 12:17:22 -1468.365721 0.1522 MDMin: 66 12:17:23 -1468.365870 0.1384 MDMin: 67 12:17:23 -1468.365988 0.1286 MDMin: 68 12:17:24 -1468.366168 0.1148 MDMin: 69 12:17:25 -1468.366390 0.0998 MDMin: 70 12:17:26 -1468.366538 0.0912 MDMin: 71 12:17:26 -1468.366649 0.0853 MDMin: 72 12:17:27 -1468.366855 0.0753 MDMin: 73 12:17:28 -1468.367128 0.0637 MDMin: 74 12:17:29 -1468.367281 0.0583 MDMin: 75 12:17:29 -1468.367370 0.0554 MDMin: 76 12:17:30 -1468.367607 0.0483 MDMin: 77 12:17:31 -1468.368015 0.0425 MDMin: 78 12:17:32 -1468.368471 0.0672 MDMin: 79 12:17:32 -1468.368574 0.0411 MDMin: 80 12:17:33 -1468.368651 0.0409 MDMin: 81 12:17:34 -1468.368888 0.0404 MDMin: 82 12:17:35 -1468.369290 0.0396 MDMin: 83 12:17:36 -1468.369768 0.0401 MDMin: 84 12:17:37 -1468.369903 0.0386 MDMin: 85 12:17:38 -1468.369980 0.0385 MDMin: 86 12:17:38 -1468.370226 0.0382 MDMin: 87 12:17:39 -1468.370604 0.0378 MDMin: 88 12:17:40 -1468.370895 0.0375 MDMin: 89 12:17:41 -1468.370986 0.0374 MDMin: 90 12:17:41 -1468.371185 0.0373 MDMin: 91 12:17:43 -1468.371516 0.0371 MDMin: 92 12:17:43 -1468.371837 0.0369 MDMin: 93 12:17:43 -1468.371948 0.0368 MDMin: 94 12:17:43 -1468.372049 0.0368 MDMin: 95 12:17:44 -1468.372282 0.0367 MDMin: 96 12:17:45 -1468.372630 0.0365 MDMin: 97 12:17:46 -1468.372882 0.0364 MDMin: 98 12:17:46 -1468.372967 0.0364 MDMin: 99 12:17:47 -1468.373167 0.0362 MDMin: 100 12:17:48 -1468.373496 0.0360 MDMin: 101 12:17:49 -1468.373208 0.1454 MDMin: 102 12:17:50 -1468.372972 0.1328 MDMin: 103 12:17:51 -1468.372563 0.1088 MDMin: 104 12:17:52 -1468.372135 0.0880 MDMin: 105 12:17:53 -1468.371894 0.0788 MDMin: 106 12:17:53 -1468.371579 0.0676 MDMin: 107 12:17:54 -1468.371080 0.0566 MDMin: 108 12:17:55 -1468.370611 0.0589 MDMin: 109 12:17:56 -1468.370345 0.0597 MDMin: 110 12:17:56 -1468.370034 0.0616 MDMin: 111 12:17:57 -1468.369570 0.0656 MDMin: 112 12:17:57 -1468.369125 0.0822 MDMin: 113 12:17:58 -1468.368846 0.0770 MDMin: 114 12:17:58 -1468.368583 0.0832 MDMin: 115 12:17:59 -1468.368217 0.0943 MDMin: 116 12:18:00 -1468.367837 0.1518 MDMin: 117 12:18:01 -1468.367561 0.1628 MDMin: 118 12:18:02 -1468.367332 0.1472 MDMin: 119 12:18:02 -1468.367058 0.1775 MDMin: 120 12:18:03 -1468.366757 0.2364 MDMin: 121 12:18:05 -1468.366501 0.2963 MDMin: 122 12:18:05 -1468.366287 0.3374 MDMin: 123 12:18:06 -1468.366069 0.4087 MDMin: 124 12:18:06 -1468.365836 0.4868 MDMin: 125 12:18:07 -1468.365620 0.5426 MDMin: 126 12:18:08 -1468.365436 0.5588 MDMin: 127 12:18:09 -1468.365265 0.5415 MDMin: 128 12:18:10 -1468.365087 0.4964 MDMin: 129 12:18:11 -1468.364917 0.4386 MDMin: 130 12:18:12 -1468.364769 0.3857 MDMin: 131 12:18:12 -1468.364626 0.3364 MDMin: 132 12:18:13 -1468.364474 0.3135 MDMin: 133 12:18:14 -1468.364330 0.3165 MDMin: 134 12:18:14 -1468.364209 0.2506 MDMin: 135 12:18:15 -1468.364088 0.2160 MDMin: 136 12:18:16 -1468.363959 0.2361 MDMin: 137 12:18:17 -1468.363843 0.2367 MDMin: 138 12:18:18 -1468.363745 0.1782 MDMin: 139 12:18:18 -1468.363642 0.1592 MDMin: 140 12:18:20 -1468.363531 0.1824 MDMin: 141 12:18:20 -1468.363434 0.1773 MDMin: 142 12:18:21 -1468.363355 0.1239 MDMin: 143 12:18:22 -1468.363268 0.1163 MDMin: 144 12:18:24 -1468.363174 0.1406 MDMin: 145 12:18:24 -1468.363098 0.1289 MDMin: 146 12:18:25 -1468.363036 0.0821 MDMin: 147 12:18:26 -1468.362964 0.0838 MDMin: 148 12:18:27 -1468.362888 0.1092 MDMin: 149 12:18:28 -1468.362831 0.0919 MDMin: 150 12:18:29 -1468.362785 0.0530 MDMin: 151 12:18:29 -1468.362727 0.0604 MDMin: 152 12:18:31 -1468.362666 0.0872 MDMin: 153 12:18:31 -1468.362626 0.0677 MDMin: 154 12:18:32 -1468.362594 0.0348 MDMin: 155 12:18:33 -1468.362550 0.0437 MDMin: 156 12:18:34 -1468.362504 0.0719 MDMin: 157 12:18:34 -1468.362476 0.0563 MDMin: 158 12:18:35 -1468.362456 0.0333 MDMin: 159 12:18:36 -1468.362426 0.0332 MDMin: 160 12:18:37 -1468.362395 0.0620 MDMin: 161 12:18:37 -1468.362378 0.0588 MDMin: 162 12:18:38 -1468.362368 0.0331 MDMin: 163 12:18:39 -1468.362352 0.0331 MDMin: 164 12:18:40 -1468.362335 0.0503 MDMin: 165 12:18:40 -1468.362328 0.0732 MDMin: 166 12:18:41 -1468.362326 0.0330 MDMin: 167 12:18:42 -1468.362323 0.0330 MDMin: 168 12:18:43 -1468.362325 0.0330 MDMin: 169 12:18:43 -1468.362333 0.0850 MDMin: 170 12:18:43 -1468.362338 0.0330 MDMin: 171 12:18:43 -1468.362343 0.0330 MDMin: 172 12:18:44 -1468.362357 0.0330 MDMin: 173 12:18:45 -1468.362378 0.0526 MDMin: 174 12:18:45 -1468.362392 0.0567 MDMin: 175 12:18:46 -1468.362400 0.0329 MDMin: 176 12:18:46 -1468.362421 0.0329 MDMin: 177 12:18:48 -1468.362459 0.0328 MDMin: 178 12:18:48 -1468.362520 0.0326 MDMin: 179 12:18:49 -1468.362606 0.0436 MDMin: 180 12:18:50 -1468.362640 0.0733 MDMin: 181 12:18:50 -1468.362650 0.0317 MDMin: 182 12:18:51 -1468.362692 0.0349 MDMin: 183 12:18:52 -1468.362715 0.0311 MDMin: 184 12:18:52 -1468.362732 0.0310 MDMin: 185 12:18:53 -1468.362766 0.0306 MDMin: 186 12:18:54 -1468.362815 0.0301 MDMin: 187 12:18:55 -1468.362851 0.0428 MDMin: 188 12:18:55 -1468.362866 0.0295 MDMin: 189 12:18:56 -1468.362900 0.0291 MDMin: 190 12:18:57 -1468.362956 0.0284 MDMin: 191 12:18:57 -1468.363016 0.0571 MDMin: 192 12:18:57 -1468.363035 0.0274 MDMin: 193 12:18:57 -1468.363048 0.0272 MDMin: 194 12:18:58 -1468.363083 0.0268 MDMin: 195 12:18:58 -1468.363141 0.0260 MDMin: 196 12:18:59 -1468.363214 0.0395 MDMin: 197 12:18:59 -1468.363129 0.1862 MDMin: 198 12:19:00 -1468.363093 0.1916 MDMin: 199 12:19:01 -1468.363005 0.1985 MDMin: 200 12:19:01 -1468.362867 0.2658 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1468.620143 Iterations: 15 Function evaluations: 30 Formation Energy: 1.505476218865624 Migration Energy: 1.224380641671587 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:19:05 -2874.930392 3.3984 MDMin: 1 12:19:06 -2875.692380 1.8304 MDMin: 2 12:19:07 -2876.070492 1.0590 MDMin: 3 12:19:08 -2876.140499 0.5662 MDMin: 4 12:19:09 -2876.183460 0.5385 MDMin: 5 12:19:09 -2876.202685 0.3075 MDMin: 6 12:19:10 -2876.218387 0.2548 MDMin: 7 12:19:10 -2876.227736 0.5850 MDMin: 8 12:19:11 -2876.230746 0.2173 MDMin: 9 12:19:12 -2876.233788 0.2133 MDMin: 10 12:19:12 -2876.237409 0.2032 MDMin: 11 12:19:13 -2876.239811 0.1934 MDMin: 12 12:19:14 -2876.240892 0.1868 MDMin: 13 12:19:14 -2876.242409 0.1740 MDMin: 14 12:19:15 -2876.244099 0.1746 MDMin: 15 12:19:15 -2876.245013 0.1616 MDMin: 16 12:19:16 -2876.245510 0.1296 MDMin: 17 12:19:17 -2876.246428 0.1106 MDMin: 18 12:19:18 -2876.247522 0.1550 MDMin: 19 12:19:18 -2876.248048 0.1519 MDMin: 20 12:19:19 -2876.248267 0.4460 MDMin: 21 12:19:20 -2876.248611 0.3451 MDMin: 22 12:19:20 -2876.249218 0.1883 MDMin: 23 12:19:21 -2876.250048 0.0693 MDMin: 24 12:19:21 -2876.250545 0.1730 MDMin: 25 12:19:22 -2876.250614 0.1768 MDMin: 26 12:19:23 -2876.250867 0.2718 MDMin: 27 12:19:24 -2876.251063 0.3637 MDMin: 28 12:19:24 -2876.251168 0.4192 MDMin: 29 12:19:25 -2876.251262 0.4599 MDMin: 30 12:19:26 -2876.251394 0.4918 MDMin: 31 12:19:26 -2876.251537 0.4818 MDMin: 32 12:19:27 -2876.251635 0.4511 MDMin: 33 12:19:28 -2876.251709 0.4195 MDMin: 34 12:19:29 -2876.251827 0.3624 MDMin: 35 12:19:30 -2876.251970 0.2934 MDMin: 36 12:19:30 -2876.252062 0.2554 MDMin: 37 12:19:31 -2876.252132 0.2298 MDMin: 38 12:19:32 -2876.252255 0.1895 MDMin: 39 12:19:33 -2876.252413 0.1925 MDMin: 40 12:19:34 -2876.252534 0.2463 MDMin: 41 12:19:34 -2876.252617 0.2923 MDMin: 42 12:19:35 -2876.252723 0.3544 MDMin: 43 12:19:35 -2876.252862 0.4253 MDMin: 44 12:19:36 -2876.252992 0.4604 MDMin: 45 12:19:37 -2876.253085 0.4622 MDMin: 46 12:19:38 -2876.253180 0.4483 MDMin: 47 12:19:39 -2876.253310 0.4145 MDMin: 48 12:19:39 -2876.253439 0.3759 MDMin: 49 12:19:40 -2876.253532 0.3497 MDMin: 50 12:19:41 -2876.253634 0.3228 MDMin: 51 12:19:42 -2876.253774 0.2881 MDMin: 52 12:19:42 -2876.253911 0.2586 MDMin: 53 12:19:43 -2876.254007 0.2403 MDMin: 54 12:19:44 -2876.254118 0.2209 MDMin: 55 12:19:45 -2876.254272 0.1964 MDMin: 56 12:19:45 -2876.254415 0.1763 MDMin: 57 12:19:46 -2876.254513 0.1641 MDMin: 58 12:19:47 -2876.254634 0.1502 MDMin: 59 12:19:48 -2876.254800 0.1328 MDMin: 60 12:19:49 -2876.254947 0.1194 MDMin: 61 12:19:50 -2876.255044 0.1116 MDMin: 62 12:19:50 -2876.255176 0.1015 MDMin: 63 12:19:51 -2876.255358 0.0891 MDMin: 64 12:19:52 -2876.255503 0.0805 MDMin: 65 12:19:53 -2876.255594 0.0757 MDMin: 66 12:19:53 -2876.255743 0.0683 MDMin: 67 12:19:54 -2876.255949 0.0592 MDMin: 68 12:19:55 -2876.256091 0.0538 MDMin: 69 12:19:55 -2876.256171 0.0511 MDMin: 70 12:19:56 -2876.256342 0.0456 MDMin: 71 12:19:57 -2876.256605 0.0435 MDMin: 72 12:19:58 -2876.256780 0.0470 MDMin: 73 12:19:58 -2876.256846 0.0426 MDMin: 74 12:19:59 -2876.257047 0.0419 MDMin: 75 12:20:00 -2876.257373 0.0409 MDMin: 76 12:20:01 -2876.257676 0.0462 MDMin: 77 12:20:01 -2876.257752 0.0398 MDMin: 78 12:20:02 -2876.257891 0.0394 MDMin: 79 12:20:02 -2876.258134 0.0389 MDMin: 80 12:20:03 -2876.258376 0.0396 MDMin: 81 12:20:04 -2876.258467 0.0382 MDMin: 82 12:20:04 -2876.258558 0.0380 MDMin: 83 12:20:05 -2876.258749 0.0377 MDMin: 84 12:20:06 -2876.259004 0.0570 MDMin: 85 12:20:06 -2876.259138 0.0710 MDMin: 86 12:20:07 -2876.259199 0.0371 MDMin: 87 12:20:07 -2876.259384 0.0369 MDMin: 88 12:20:08 -2876.259679 0.0366 MDMin: 89 12:20:09 -2876.259950 0.0862 MDMin: 90 12:20:09 -2876.260028 0.0364 MDMin: 91 12:20:10 -2876.260101 0.0363 MDMin: 92 12:20:11 -2876.260281 0.0362 MDMin: 93 12:20:11 -2876.260548 0.0642 MDMin: 94 12:20:12 -2876.260712 0.1218 MDMin: 95 12:20:13 -2876.260771 0.0358 MDMin: 96 12:20:14 -2876.260919 0.0357 MDMin: 97 12:20:14 -2876.261164 0.0426 MDMin: 98 12:20:15 -2876.261206 0.1567 MDMin: 99 12:20:16 -2876.260999 0.1470 MDMin: 100 12:20:17 -2876.260646 0.1568 MDMin: 101 12:20:18 -2876.260313 0.2303 MDMin: 102 12:20:19 -2876.260115 0.0994 MDMin: 103 12:20:20 -2876.259852 0.0874 MDMin: 104 12:20:20 -2876.259437 0.1323 MDMin: 105 12:20:21 -2876.259070 0.1929 MDMin: 106 12:20:22 -2876.258853 0.0868 MDMin: 107 12:20:22 -2876.258584 0.0822 MDMin: 108 12:20:23 -2876.258184 0.1204 MDMin: 109 12:20:23 -2876.257821 0.1827 MDMin: 110 12:20:25 -2876.257591 0.1140 MDMin: 111 12:20:25 -2876.257351 0.1019 MDMin: 112 12:20:26 -2876.257010 0.1269 MDMin: 113 12:20:27 -2876.256673 0.2019 MDMin: 114 12:20:27 -2876.256433 0.1832 MDMin: 115 12:20:28 -2876.256219 0.1500 MDMin: 116 12:20:28 -2876.255951 0.1830 MDMin: 117 12:20:29 -2876.255665 0.2676 MDMin: 118 12:20:30 -2876.255429 0.3163 MDMin: 119 12:20:31 -2876.255230 0.3548 MDMin: 120 12:20:31 -2876.255020 0.4344 MDMin: 121 12:20:32 -2876.254798 0.5198 MDMin: 122 12:20:33 -2876.254596 0.5740 MDMin: 123 12:20:33 -2876.254427 0.5824 MDMin: 124 12:20:34 -2876.254268 0.5552 MDMin: 125 12:20:35 -2876.254102 0.4999 MDMin: 126 12:20:36 -2876.253946 0.4368 MDMin: 127 12:20:36 -2876.253812 0.3826 MDMin: 128 12:20:37 -2876.253681 0.3320 MDMin: 129 12:20:38 -2876.253541 0.3104 MDMin: 130 12:20:38 -2876.253414 0.3038 MDMin: 131 12:20:39 -2876.253308 0.2276 MDMin: 132 12:20:40 -2876.253200 0.2032 MDMin: 133 12:20:40 -2876.253086 0.2296 MDMin: 134 12:20:41 -2876.252988 0.2190 MDMin: 135 12:20:41 -2876.252909 0.1542 MDMin: 136 12:20:42 -2876.252824 0.1465 MDMin: 137 12:20:43 -2876.252733 0.1755 MDMin: 138 12:20:44 -2876.252659 0.1574 MDMin: 139 12:20:45 -2876.252598 0.1020 MDMin: 140 12:20:46 -2876.252527 0.1054 MDMin: 141 12:20:47 -2876.252454 0.1355 MDMin: 142 12:20:47 -2876.252400 0.1107 MDMin: 143 12:20:48 -2876.252356 0.0656 MDMin: 144 12:20:49 -2876.252301 0.0755 MDMin: 145 12:20:50 -2876.252246 0.1068 MDMin: 146 12:20:50 -2876.252210 0.0793 MDMin: 147 12:20:51 -2876.252181 0.0426 MDMin: 148 12:20:52 -2876.252143 0.0541 MDMin: 149 12:20:53 -2876.252105 0.0866 MDMin: 150 12:20:54 -2876.252084 0.0632 MDMin: 151 12:20:54 -2876.252068 0.0344 MDMin: 152 12:20:55 -2876.252047 0.0381 MDMin: 153 12:20:56 -2876.252027 0.0712 MDMin: 154 12:20:57 -2876.252018 0.0611 MDMin: 155 12:20:57 -2876.252013 0.0336 MDMin: 156 12:20:58 -2876.252007 0.0334 MDMin: 157 12:20:59 -2876.252006 0.0567 MDMin: 158 12:20:59 -2876.252009 0.0750 MDMin: 159 12:20:59 -2876.252012 0.0330 MDMin: 160 12:21:00 -2876.252021 0.0328 MDMin: 161 12:21:00 -2876.252043 0.0336 MDMin: 162 12:21:01 -2876.252071 0.0925 MDMin: 163 12:21:02 -2876.252082 0.0325 MDMin: 164 12:21:02 -2876.252096 0.0324 MDMin: 165 12:21:03 -2876.252125 0.0324 MDMin: 166 12:21:03 -2876.252167 0.0576 MDMin: 167 12:21:03 -2876.252192 0.0583 MDMin: 168 12:21:03 -2876.252205 0.0323 MDMin: 169 12:21:04 -2876.252241 0.0323 MDMin: 170 12:21:05 -2876.252304 0.0323 MDMin: 171 12:21:06 -2876.252400 0.0323 MDMin: 172 12:21:06 -2876.252513 0.0854 MDMin: 173 12:21:07 -2876.252539 0.0414 MDMin: 174 12:21:08 -2876.252554 0.0320 MDMin: 175 12:21:08 -2876.252601 0.0319 MDMin: 176 12:21:09 -2876.252670 0.0347 MDMin: 177 12:21:10 -2876.252720 0.0581 MDMin: 178 12:21:10 -2876.252740 0.0315 MDMin: 179 12:21:10 -2876.252788 0.0313 MDMin: 180 12:21:11 -2876.252866 0.0308 MDMin: 181 12:21:12 -2876.252962 0.0587 MDMin: 182 12:21:12 -2876.252999 0.0551 MDMin: 183 12:21:13 -2876.253014 0.0299 MDMin: 184 12:21:13 -2876.253067 0.0295 MDMin: 185 12:21:14 -2876.253130 0.0436 MDMin: 186 12:21:14 -2876.253164 0.0370 MDMin: 187 12:21:14 -2876.253185 0.0286 MDMin: 188 12:21:15 -2876.253232 0.0282 MDMin: 189 12:21:15 -2876.253261 0.1873 MDMin: 190 12:21:16 -2876.253215 0.1931 MDMin: 191 12:21:17 -2876.253085 0.1854 MDMin: 192 12:21:18 -2876.252844 0.1604 MDMin: 193 12:21:18 -2876.252694 0.2206 MDMin: 194 12:21:19 -2876.252657 0.1452 MDMin: 195 12:21:20 -2876.252514 0.1302 MDMin: 196 12:21:21 -2876.252438 0.1214 MDMin: 197 12:21:21 -2876.252396 0.1162 MDMin: 198 12:21:22 -2876.252308 0.1039 MDMin: 199 12:21:23 -2876.252179 0.0843 MDMin: 200 12:21:24 -2876.252060 0.1150 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2876.516860 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5030331441275848 Migration Energy: 1.2101074112479182 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:21:28 -4975.209001 3.4039 MDMin: 1 12:21:29 -4975.972943 1.8312 MDMin: 2 12:21:29 -4976.350768 1.0513 MDMin: 3 12:21:30 -4976.421095 0.5707 MDMin: 4 12:21:30 -4976.464050 0.5304 MDMin: 5 12:21:31 -4976.483305 0.3181 MDMin: 6 12:21:32 -4976.499162 0.2299 MDMin: 7 12:21:33 -4976.508655 0.5774 MDMin: 8 12:21:33 -4976.511774 0.1890 MDMin: 9 12:21:34 -4976.514839 0.1859 MDMin: 10 12:21:35 -4976.518533 0.1794 MDMin: 11 12:21:35 -4976.521034 0.1749 MDMin: 12 12:21:36 -4976.522166 0.1718 MDMin: 13 12:21:36 -4976.523725 0.1654 MDMin: 14 12:21:37 -4976.525495 0.4279 MDMin: 15 12:21:38 -4976.526288 0.2962 MDMin: 16 12:21:38 -4976.527205 0.1787 MDMin: 17 12:21:39 -4976.527930 0.1468 MDMin: 18 12:21:40 -4976.528409 0.0925 MDMin: 19 12:21:40 -4976.529013 0.0765 MDMin: 20 12:21:41 -4976.529700 0.1211 MDMin: 21 12:21:41 -4976.530156 0.1066 MDMin: 22 12:21:42 -4976.530472 0.0891 MDMin: 23 12:21:43 -4976.530924 0.1255 MDMin: 24 12:21:43 -4976.531431 0.1775 MDMin: 25 12:21:44 -4976.531763 0.2207 MDMin: 26 12:21:44 -4976.531990 0.2545 MDMin: 27 12:21:45 -4976.532294 0.3014 MDMin: 28 12:21:45 -4976.532644 0.3523 MDMin: 29 12:21:46 -4976.532901 0.3817 MDMin: 30 12:21:46 -4976.533073 0.3940 MDMin: 31 12:21:47 -4976.533277 0.3979 MDMin: 32 12:21:48 -4976.533518 0.3863 MDMin: 33 12:21:49 -4976.533714 0.3649 MDMin: 34 12:21:49 -4976.533853 0.3445 MDMin: 35 12:21:50 -4976.534008 0.3178 MDMin: 36 12:21:51 -4976.534189 0.3410 MDMin: 37 12:21:51 -4976.534352 0.4341 MDMin: 38 12:21:52 -4976.534479 0.5095 MDMin: 39 12:21:53 -4976.534598 0.5593 MDMin: 40 12:21:54 -4976.534727 0.5673 MDMin: 41 12:21:54 -4976.534848 0.5313 MDMin: 42 12:21:55 -4976.534944 0.4860 MDMin: 43 12:21:56 -4976.535037 0.4369 MDMin: 44 12:21:56 -4976.535146 0.3800 MDMin: 45 12:21:57 -4976.535247 0.3327 MDMin: 46 12:21:57 -4976.535324 0.3005 MDMin: 47 12:21:58 -4976.535409 0.2683 MDMin: 48 12:21:59 -4976.535510 0.2337 MDMin: 49 12:22:00 -4976.535597 0.2079 MDMin: 50 12:22:00 -4976.535662 0.1906 MDMin: 51 12:22:01 -4976.535743 0.1706 MDMin: 52 12:22:01 -4976.535840 0.1491 MDMin: 53 12:22:01 -4976.535916 0.1344 MDMin: 54 12:22:01 -4976.535972 0.1244 MDMin: 55 12:22:02 -4976.536053 0.1110 MDMin: 56 12:22:03 -4976.536150 0.0965 MDMin: 57 12:22:04 -4976.536216 0.0878 MDMin: 58 12:22:04 -4976.536265 0.0820 MDMin: 59 12:22:05 -4976.536347 0.0728 MDMin: 60 12:22:05 -4976.536450 0.0623 MDMin: 61 12:22:05 -4976.536513 0.0568 MDMin: 62 12:22:06 -4976.536553 0.0537 MDMin: 63 12:22:06 -4976.536636 0.0474 MDMin: 64 12:22:06 -4976.536760 0.0449 MDMin: 65 12:22:06 -4976.536841 0.0492 MDMin: 66 12:22:07 -4976.536872 0.0441 MDMin: 67 12:22:07 -4976.536960 0.0434 MDMin: 68 12:22:07 -4976.537102 0.0424 MDMin: 69 12:22:08 -4976.537270 0.0414 MDMin: 70 12:22:09 -4976.537320 0.0411 MDMin: 71 12:22:09 -4976.537345 0.0410 MDMin: 72 12:22:10 -4976.537429 0.0405 MDMin: 73 12:22:11 -4976.537547 0.0400 MDMin: 74 12:22:12 -4976.537620 0.0397 MDMin: 75 12:22:13 -4976.537648 0.0396 MDMin: 76 12:22:13 -4976.537731 0.0393 MDMin: 77 12:22:14 -4976.537857 0.0389 MDMin: 78 12:22:15 -4976.537963 0.0386 MDMin: 79 12:22:15 -4976.537994 0.0386 MDMin: 80 12:22:16 -4976.538062 0.0384 MDMin: 81 12:22:17 -4976.538175 0.0381 MDMin: 82 12:22:17 -4976.538298 0.0379 MDMin: 83 12:22:17 -4976.538344 0.0377 MDMin: 84 12:22:18 -4976.538375 0.0376 MDMin: 85 12:22:19 -4976.538452 0.0374 MDMin: 86 12:22:19 -4976.538575 0.0370 MDMin: 87 12:22:20 -4976.538715 0.0438 MDMin: 88 12:22:21 -4976.538757 0.0363 MDMin: 89 12:22:22 -4976.538779 0.0362 MDMin: 90 12:22:22 -4976.538851 0.0358 MDMin: 91 12:22:23 -4976.538959 0.0352 MDMin: 92 12:22:23 -4976.538753 0.1648 MDMin: 93 12:22:24 -4976.538657 0.1611 MDMin: 94 12:22:24 -4976.538442 0.1473 MDMin: 95 12:22:25 -4976.538160 0.1288 MDMin: 96 12:22:26 -4976.538019 0.1211 MDMin: 97 12:22:26 -4976.537905 0.1143 MDMin: 98 12:22:27 -4976.537659 0.0968 MDMin: 99 12:22:27 -4976.537316 0.1200 MDMin: 100 12:22:28 -4976.537075 0.1447 MDMin: 101 12:22:29 -4976.536975 0.1563 MDMin: 102 12:22:30 -4976.536818 0.1748 MDMin: 103 12:22:30 -4976.536596 0.2005 MDMin: 104 12:22:31 -4976.536411 0.2207 MDMin: 105 12:22:31 -4976.536317 0.2299 MDMin: 106 12:22:32 -4976.536230 0.2368 MDMin: 107 12:22:32 -4976.536109 0.2429 MDMin: 108 12:22:33 -4976.535990 0.2769 MDMin: 109 12:22:34 -4976.535912 0.3583 MDMin: 110 12:22:34 -4976.535854 0.4374 MDMin: 111 12:22:35 -4976.535792 0.5295 MDMin: 112 12:22:35 -4976.535726 0.5981 MDMin: 113 12:22:36 -4976.535675 0.5910 MDMin: 114 12:22:37 -4976.535641 0.5465 MDMin: 115 12:22:37 -4976.535612 0.4857 MDMin: 116 12:22:38 -4976.535583 0.4077 MDMin: 117 12:22:38 -4976.535564 0.3433 MDMin: 118 12:22:39 -4976.535554 0.3026 MDMin: 119 12:22:40 -4976.535548 0.2621 MDMin: 120 12:22:40 -4976.535548 0.2399 MDMin: 121 12:22:41 -4976.535556 0.2633 MDMin: 122 12:22:41 -4976.535565 0.1711 MDMin: 123 12:22:42 -4976.535583 0.1593 MDMin: 124 12:22:43 -4976.535612 0.2442 MDMin: 125 12:22:43 -4976.535640 0.2297 MDMin: 126 12:22:44 -4976.535664 0.1031 MDMin: 127 12:22:44 -4976.535705 0.1209 MDMin: 128 12:22:44 -4976.535765 0.2124 MDMin: 129 12:22:45 -4976.535809 0.1711 MDMin: 130 12:22:45 -4976.535842 0.0635 MDMin: 131 12:22:45 -4976.535911 0.0661 MDMin: 132 12:22:45 -4976.536018 0.1615 MDMin: 133 12:22:46 -4976.536085 0.1581 MDMin: 134 12:22:46 -4976.536116 0.0380 MDMin: 135 12:22:47 -4976.536219 0.0375 MDMin: 136 12:22:47 -4976.536395 0.0844 MDMin: 137 12:22:48 -4976.536537 0.1984 MDMin: 138 12:22:49 -4976.536576 0.0361 MDMin: 139 12:22:49 -4976.536718 0.0495 MDMin: 140 12:22:50 -4976.536880 0.1197 MDMin: 141 12:22:50 -4976.536949 0.0537 MDMin: 142 12:22:51 -4976.537008 0.0347 MDMin: 143 12:22:52 -4976.537140 0.0344 MDMin: 144 12:22:52 -4976.537345 0.0532 MDMin: 145 12:22:53 -4976.537509 0.1124 MDMin: 146 12:22:53 -4976.537563 0.0336 MDMin: 147 12:22:54 -4976.537696 0.0334 MDMin: 148 12:22:55 -4976.537918 0.0331 MDMin: 149 12:22:56 -4976.538189 0.0827 MDMin: 150 12:22:56 -4976.538292 0.0721 MDMin: 151 12:22:57 -4976.538337 0.0328 MDMin: 152 12:22:57 -4976.538489 0.0327 MDMin: 153 12:22:58 -4976.538687 0.0580 MDMin: 154 12:22:58 -4976.538803 0.0637 MDMin: 155 12:22:59 -4976.538859 0.0325 MDMin: 156 12:23:00 -4976.539004 0.0325 MDMin: 157 12:23:01 -4976.539240 0.0324 MDMin: 158 12:23:01 -4976.539556 0.0427 MDMin: 159 12:23:02 -4976.539763 0.1186 MDMin: 160 12:23:03 -4976.539806 0.0322 MDMin: 161 12:23:03 -4976.539980 0.0516 MDMin: 162 12:23:04 -4976.540080 0.0474 MDMin: 163 12:23:04 -4976.540140 0.0320 MDMin: 164 12:23:05 -4976.540269 0.0318 MDMin: 165 12:23:06 -4976.540467 0.0316 MDMin: 166 12:23:06 -4976.540644 0.0748 MDMin: 167 12:23:07 -4976.540701 0.0312 MDMin: 168 12:23:07 -4976.540791 0.0310 MDMin: 169 12:23:08 -4976.540122 0.1423 MDMin: 170 12:23:09 -4976.540017 0.1477 MDMin: 171 12:23:09 -4976.539761 0.1462 MDMin: 172 12:23:10 -4976.539333 0.1511 MDMin: 173 12:23:10 -4976.539112 0.1508 MDMin: 174 12:23:11 -4976.539026 0.1333 MDMin: 175 12:23:11 -4976.538726 0.1263 MDMin: 176 12:23:12 -4976.538376 0.1192 MDMin: 177 12:23:13 -4976.538186 0.1095 MDMin: 178 12:23:13 -4976.538062 0.1051 MDMin: 179 12:23:14 -4976.537823 0.0959 MDMin: 180 12:23:14 -4976.537500 0.0825 MDMin: 181 12:23:15 -4976.537225 0.1547 MDMin: 182 12:23:16 -4976.537105 0.0966 MDMin: 183 12:23:16 -4976.536991 0.0922 MDMin: 184 12:23:17 -4976.536817 0.1133 MDMin: 185 12:23:18 -4976.536606 0.1541 MDMin: 186 12:23:18 -4976.536405 0.2030 MDMin: 187 12:23:18 -4976.536324 0.2480 MDMin: 188 12:23:19 -4976.536235 0.2985 MDMin: 189 12:23:20 -4976.536038 0.3562 MDMin: 190 12:23:20 -4976.535672 0.3984 MDMin: 191 12:23:21 -4976.535531 0.4135 MDMin: 192 12:23:21 -4976.535765 0.4143 MDMin: 193 12:23:22 -4976.535771 0.4060 MDMin: 194 12:23:22 -4976.535716 0.5067 MDMin: 195 12:23:23 -4976.535788 0.4763 MDMin: 196 12:23:23 -4976.535836 0.3658 MDMin: 197 12:23:24 -4976.535806 0.4011 MDMin: 198 12:23:24 -4976.535766 0.5079 MDMin: 199 12:23:25 -4976.535756 0.4586 MDMin: 200 12:23:25 -4976.535745 0.3372 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4976.811197 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5021050209506939 Migration Energy: 1.1966980677316315 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.224380641671587, 1.505476218865624] [5, 1.2101074112479182, 1.5030331441275848] [6, 1.1966980677316315, 1.5021050209506939] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.224380641671587, 1.2101074112479182] Fitting Results: (array([1.19513222, 1.87189907]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2101074112479182, 1.1966980677316315] Fitting Results: (array([1.17827864, 3.97859643]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.224380641671587, 1.2101074112479182, 1.1966980677316315] Fitting Results: (array([1.18771983, 2.40762786]), array([1.53948845e-05]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.505476218865624, 1.5030331441275848] Fitting Results: (array([1.50046992, 0.32040324]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5030331441275848, 1.5021050209506939] Fitting Results: (array([1.50083013, 0.27537721]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.505476218865624, 1.5030331441275848, 1.5021050209506939] Fitting Results: (array([1.50062834, 0.30895322]), array([7.03233582e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.178278639824644, 0.009441189228353908] Vacancy Formation Energy: [1.5008301264769428, 0.00020178472422061056] 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" 1.178278639824644 "source-unit" "eV" "source-std-uncert-value" 0.009441189228353908 } "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" [ "fcc" ] } "host-a" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715934157367 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } { "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" 1.5008301264769428 "source-unit" "eV" "source-std-uncert-value" 0.00020178472422061056 } "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" [ "fcc" ] } "host-a" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "host-b" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "host-c" { "source-value" 3.9173715934157367 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.080000002155717 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9173715934157367 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9173715934157367 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } ]