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_MendelevHanSon_2007_VFe__MO_249706810527_005 bcc [2.855312779545784] 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 16:53:24 -996.638816 0.6913 MDMin: 1 16:53:25 -996.697412 0.5291 MDMin: 2 16:53:26 -996.796147 0.3108 MDMin: 3 16:53:26 -996.847277 0.1632 MDMin: 4 16:53:27 -996.862204 0.1108 MDMin: 5 16:53:28 -996.864782 0.1086 MDMin: 6 16:53:28 -996.867409 0.0985 MDMin: 7 16:53:30 -996.868473 0.0923 MDMin: 8 16:53:30 -996.869252 0.0786 MDMin: 9 16:53:31 -996.869937 0.0684 MDMin: 10 16:53:32 -996.870265 0.0616 MDMin: 11 16:53:32 -996.870442 0.0650 MDMin: 12 16:53:33 -996.870588 0.0553 MDMin: 13 16:53:34 -996.870780 0.0494 MDMin: 14 16:53:34 -996.870973 0.0536 MDMin: 15 16:53:35 -996.871024 0.0431 MDMin: 16 16:53:36 -996.871083 0.0424 MDMin: 17 16:53:36 -996.871175 0.0473 MDMin: 18 16:53:37 -996.871201 0.0452 MDMin: 19 16:53:37 -996.871234 0.0446 MDMin: 20 16:53:39 -996.871278 0.0453 MDMin: 21 16:53:40 -996.871296 0.0471 MDMin: 22 16:53:41 -996.871304 0.0442 MDMin: 23 16:53:42 -996.871317 0.0489 MDMin: 24 16:53:42 -996.871322 0.0433 MDMin: 25 16:53:43 -996.871332 0.0411 MDMin: 26 16:53:44 -996.871340 0.0509 MDMin: 27 16:53:44 -996.871347 0.0506 MDMin: 28 16:53:45 -996.871346 0.0432 MDMin: 29 16:53:46 -996.871348 0.0423 MDMin: 30 16:53:46 -996.871351 0.0422 MDMin: 31 16:53:47 -996.871350 0.0449 MDMin: 32 16:53:47 -996.871340 0.0540 MDMin: 33 16:53:48 -996.871320 0.0696 MDMin: 34 16:53:49 -996.871298 0.0892 MDMin: 35 16:53:50 -996.871277 0.1060 MDMin: 36 16:53:50 -996.871269 0.1122 MDMin: 37 16:53:51 -996.871265 0.1145 MDMin: 38 16:53:52 -996.871256 0.1182 MDMin: 39 16:53:53 -996.871243 0.1188 MDMin: 40 16:53:54 -996.871229 0.1314 MDMin: 41 16:53:54 -996.871220 0.1493 MDMin: 42 16:53:55 -996.871214 0.1614 MDMin: 43 16:53:56 -996.871205 0.1796 MDMin: 44 16:53:56 -996.871194 0.2016 MDMin: 45 16:53:57 -996.871183 0.2184 MDMin: 46 16:53:58 -996.871177 0.2259 MDMin: 47 16:53:59 -996.871170 0.2302 MDMin: 48 16:54:00 -996.871161 0.2296 MDMin: 49 16:54:01 -996.871151 0.2183 MDMin: 50 16:54:01 -996.871143 0.2037 MDMin: 51 16:54:02 -996.871138 0.1912 MDMin: 52 16:54:03 -996.871130 0.1695 MDMin: 53 16:54:04 -996.871119 0.1383 MDMin: 54 16:54:05 -996.871111 0.1160 MDMin: 55 16:54:06 -996.871107 0.1070 MDMin: 56 16:54:07 -996.870971 0.0642 MDMin: 57 16:54:08 -996.870781 0.0581 MDMin: 58 16:54:09 -996.870483 0.0494 MDMin: 59 16:54:10 -996.870156 0.0405 MDMin: 60 16:54:11 -996.870025 0.0373 MDMin: 61 16:54:12 -996.869953 0.0385 MDMin: 62 16:54:12 -996.869788 0.0419 MDMin: 63 16:54:13 -996.869553 0.0477 MDMin: 64 16:54:14 -996.869289 0.0565 MDMin: 65 16:54:15 -996.869094 0.0658 MDMin: 66 16:54:17 -996.869041 0.0692 MDMin: 67 16:54:18 -996.868971 0.0738 MDMin: 68 16:54:18 -996.868872 0.0808 MDMin: 69 16:54:19 -996.868767 0.0883 MDMin: 70 16:54:20 -996.868694 0.1052 MDMin: 71 16:54:20 -996.868658 0.1180 MDMin: 72 16:54:21 -996.868619 0.1345 MDMin: 73 16:54:22 -996.868572 0.1587 MDMin: 74 16:54:22 -996.868527 0.1863 MDMin: 75 16:54:22 -996.868498 0.2072 MDMin: 76 16:54:23 -996.868480 0.2198 MDMin: 77 16:54:23 -996.868463 0.2309 MDMin: 78 16:54:23 -996.868445 0.2363 MDMin: 79 16:54:23 -996.868432 0.2299 MDMin: 80 16:54:24 -996.868425 0.2189 MDMin: 81 16:54:25 -996.868422 0.2050 MDMin: 82 16:54:26 -996.868420 0.1808 MDMin: 83 16:54:27 -996.868421 0.1489 MDMin: 84 16:54:27 -996.868425 0.1287 MDMin: 85 16:54:28 -996.868428 0.1166 MDMin: 86 16:54:29 -996.868436 0.0975 MDMin: 87 16:54:30 -996.868452 0.0741 MDMin: 88 16:54:30 -996.868468 0.0588 MDMin: 89 16:54:31 -996.868475 0.0545 MDMin: 90 16:54:32 -996.868492 0.0451 MDMin: 91 16:54:32 -996.868524 0.0328 MDMin: 92 16:54:33 -996.868573 0.0259 MDMin: 93 16:54:34 -996.868617 0.0272 MDMin: 94 16:54:34 -996.868624 0.0273 MDMin: 95 16:54:35 -996.868616 0.1470 MDMin: 96 16:54:36 -996.868587 0.1462 MDMin: 97 16:54:37 -996.868524 0.1412 MDMin: 98 16:54:39 -996.868446 0.1273 MDMin: 99 16:54:39 -996.868382 0.1019 MDMin: 100 16:54:40 -996.868363 0.0878 MDMin: 101 16:54:41 -996.868361 0.0849 MDMin: 102 16:54:42 -996.868359 0.0738 MDMin: 103 16:54:43 -996.868361 0.0690 MDMin: 104 16:54:44 -996.868372 0.0594 MDMin: 105 16:54:45 -996.868403 0.0452 MDMin: 106 16:54:46 -996.868469 0.0307 MDMin: 107 16:54:46 -996.868501 0.0273 MDMin: 108 16:54:47 -996.868512 0.0274 MDMin: 109 16:54:48 -996.868552 0.0278 MDMin: 110 16:54:48 -996.868601 0.0282 MDMin: 111 16:54:49 -996.868647 0.0285 MDMin: 112 16:54:49 -996.868687 0.0288 MDMin: 113 16:54:50 -996.868736 0.0290 MDMin: 114 16:54:50 -996.868797 0.0293 MDMin: 115 16:54:51 -996.868858 0.0295 MDMin: 116 16:54:52 -996.868906 0.0297 MDMin: 117 16:54:53 -996.868958 0.0298 MDMin: 118 16:54:54 -996.869022 0.0300 MDMin: 119 16:54:55 -996.869092 0.0301 MDMin: 120 16:54:56 -996.869151 0.0303 MDMin: 121 16:54:56 -996.869203 0.0304 MDMin: 122 16:54:57 -996.869265 0.0305 MDMin: 123 16:54:57 -996.869338 0.0307 MDMin: 124 16:54:58 -996.869406 0.0308 MDMin: 125 16:54:59 -996.869461 0.0309 MDMin: 126 16:54:59 -996.869518 0.0310 MDMin: 127 16:54:59 -996.869588 0.0312 MDMin: 128 16:55:00 -996.869661 0.0314 MDMin: 129 16:55:00 -996.869722 0.0315 MDMin: 130 16:55:01 -996.869776 0.0317 MDMin: 131 16:55:02 -996.869838 0.0319 MDMin: 132 16:55:03 -996.869910 0.0322 MDMin: 133 16:55:03 -996.869977 0.0324 MDMin: 134 16:55:04 -996.870031 0.0327 MDMin: 135 16:55:05 -996.870087 0.0330 MDMin: 136 16:55:06 -996.870152 0.0334 MDMin: 137 16:55:07 -996.870221 0.0338 MDMin: 138 16:55:07 -996.870279 0.0343 MDMin: 139 16:55:08 -996.870330 0.0347 MDMin: 140 16:55:09 -996.870387 0.0352 MDMin: 141 16:55:10 -996.870452 0.0359 MDMin: 142 16:55:10 -996.870513 0.0367 MDMin: 143 16:55:11 -996.870564 0.0374 MDMin: 144 16:55:11 -996.870615 0.0382 MDMin: 145 16:55:12 -996.870672 0.0393 MDMin: 146 16:55:12 -996.870732 0.0405 MDMin: 147 16:55:12 -996.870785 0.0418 MDMin: 148 16:55:12 -996.870833 0.0431 MDMin: 149 16:55:13 -996.870883 0.0446 MDMin: 150 16:55:13 -996.870937 0.0466 MDMin: 151 16:55:14 -996.870991 0.0488 MDMin: 152 16:55:15 -996.871038 0.0510 MDMin: 153 16:55:15 -996.871083 0.0535 MDMin: 154 16:55:15 -996.871131 0.0565 MDMin: 155 16:55:15 -996.871182 0.0602 MDMin: 156 16:55:16 -996.871229 0.0644 MDMin: 157 16:55:16 -996.871272 0.0688 MDMin: 158 16:55:17 -996.871315 0.0739 MDMin: 159 16:55:17 -996.871360 0.0801 MDMin: 160 16:55:18 -996.871405 0.0874 MDMin: 161 16:55:19 -996.871448 0.0952 MDMin: 162 16:55:19 -996.871487 0.1033 MDMin: 163 16:55:20 -996.871527 0.1125 MDMin: 164 16:55:22 -996.871568 0.1230 MDMin: 165 16:55:22 -996.871608 0.1340 MDMin: 166 16:55:23 -996.871646 0.1447 MDMin: 167 16:55:24 -996.871682 0.1548 MDMin: 168 16:55:24 -996.871719 0.1641 MDMin: 169 16:55:25 -996.871756 0.1717 MDMin: 170 16:55:26 -996.871791 0.1763 MDMin: 171 16:55:27 -996.871824 0.1773 MDMin: 172 16:55:27 -996.871857 0.1743 MDMin: 173 16:55:28 -996.871889 0.1672 MDMin: 174 16:55:29 -996.871922 0.1562 MDMin: 175 16:55:30 -996.871952 0.1430 MDMin: 176 16:55:31 -996.871981 0.1294 MDMin: 177 16:55:32 -996.872010 0.1152 MDMin: 178 16:55:34 -996.872039 0.1010 MDMin: 179 16:55:35 -996.872067 0.0882 MDMin: 180 16:55:36 -996.872093 0.0772 MDMin: 181 16:55:37 -996.872119 0.0670 MDMin: 182 16:55:38 -996.872146 0.0574 MDMin: 183 16:55:39 -996.872172 0.0491 MDMin: 184 16:55:39 -996.872196 0.0424 MDMin: 185 16:55:39 -996.872219 0.0365 MDMin: 186 16:55:40 -996.872243 0.0310 MDMin: 187 16:55:41 -996.872267 0.0303 MDMin: 188 16:55:42 -996.872289 0.0305 MDMin: 189 16:55:42 -996.872309 0.0307 MDMin: 190 16:55:43 -996.872331 0.0308 MDMin: 191 16:55:44 -996.872353 0.0308 MDMin: 192 16:55:45 -996.872373 0.0307 MDMin: 193 16:55:46 -996.872391 0.0306 MDMin: 194 16:55:47 -996.872410 0.0305 MDMin: 195 16:55:47 -996.872431 0.0303 MDMin: 196 16:55:48 -996.872449 0.0302 MDMin: 197 16:55:49 -996.872465 0.0300 MDMin: 198 16:55:49 -996.872482 0.0298 MDMin: 199 16:55:50 -996.872501 0.0295 MDMin: 200 16:55:51 -996.872518 0.0293 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 996.960284 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7219971281633661 Migration Energy: 0.5503127247440034 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:54 -1727.001967 0.6930 MDMin: 1 16:55:55 -1727.060855 0.5303 MDMin: 2 16:55:55 -1727.160006 0.3106 MDMin: 3 16:55:55 -1727.211200 0.1626 MDMin: 4 16:55:56 -1727.225891 0.1103 MDMin: 5 16:55:56 -1727.228369 0.1081 MDMin: 6 16:55:57 -1727.231108 0.0984 MDMin: 7 16:55:58 -1727.232286 0.0917 MDMin: 8 16:55:58 -1727.233119 0.0781 MDMin: 9 16:55:59 -1727.233827 0.0685 MDMin: 10 16:56:00 -1727.234193 0.0620 MDMin: 11 16:56:01 -1727.234433 0.0650 MDMin: 12 16:56:02 -1727.234610 0.0555 MDMin: 13 16:56:02 -1727.234843 0.0497 MDMin: 14 16:56:03 -1727.235083 0.0419 MDMin: 15 16:56:04 -1727.235216 0.0519 MDMin: 16 16:56:04 -1727.235261 0.0446 MDMin: 17 16:56:05 -1727.235355 0.0483 MDMin: 18 16:56:06 -1727.235404 0.0478 MDMin: 19 16:56:06 -1727.235468 0.0471 MDMin: 20 16:56:07 -1727.235548 0.0434 MDMin: 21 16:56:08 -1727.235583 0.0507 MDMin: 22 16:56:08 -1727.235600 0.0409 MDMin: 23 16:56:09 -1727.235624 0.0381 MDMin: 24 16:56:10 -1727.235652 0.0522 MDMin: 25 16:56:11 -1727.235663 0.0520 MDMin: 26 16:56:11 -1727.235675 0.0418 MDMin: 27 16:56:12 -1727.235681 0.0414 MDMin: 28 16:56:13 -1727.235696 0.0409 MDMin: 29 16:56:13 -1727.235711 0.0431 MDMin: 30 16:56:14 -1727.235719 0.0518 MDMin: 31 16:56:14 -1727.235714 0.0677 MDMin: 32 16:56:16 -1727.235701 0.0882 MDMin: 33 16:56:16 -1727.235687 0.1047 MDMin: 34 16:56:18 -1727.235682 0.1101 MDMin: 35 16:56:19 -1727.235678 0.1130 MDMin: 36 16:56:19 -1727.235671 0.1165 MDMin: 37 16:56:20 -1727.235661 0.1170 MDMin: 38 16:56:21 -1727.235651 0.1133 MDMin: 39 16:56:22 -1727.235646 0.1188 MDMin: 40 16:56:23 -1727.235640 0.1305 MDMin: 41 16:56:24 -1727.235631 0.1482 MDMin: 42 16:56:25 -1727.235621 0.1696 MDMin: 43 16:56:27 -1727.235613 0.1872 MDMin: 44 16:56:27 -1727.235607 0.1988 MDMin: 45 16:56:28 -1727.235600 0.2110 MDMin: 46 16:56:29 -1727.235591 0.2221 MDMin: 47 16:56:29 -1727.235582 0.2258 MDMin: 48 16:56:30 -1727.235575 0.2229 MDMin: 49 16:56:30 -1727.235569 0.2163 MDMin: 50 16:56:31 -1727.235561 0.2015 MDMin: 51 16:56:32 -1727.235552 0.1770 MDMin: 52 16:56:33 -1727.235544 0.1561 MDMin: 53 16:56:33 -1727.235539 0.1427 MDMin: 54 16:56:34 -1727.235532 0.1230 MDMin: 55 16:56:35 -1727.235419 0.0620 MDMin: 56 16:56:36 -1727.235294 0.0580 MDMin: 57 16:56:37 -1727.235094 0.0521 MDMin: 58 16:56:38 -1727.234837 0.0450 MDMin: 59 16:56:38 -1727.234653 0.0404 MDMin: 60 16:56:39 -1727.234566 0.0383 MDMin: 61 16:56:39 -1727.234404 0.0394 MDMin: 62 16:56:40 -1727.234174 0.0444 MDMin: 63 16:56:41 -1727.233936 0.0516 MDMin: 64 16:56:41 -1727.233824 0.0562 MDMin: 65 16:56:42 -1727.233774 0.0586 MDMin: 66 16:56:43 -1727.233663 0.0642 MDMin: 67 16:56:43 -1727.233513 0.0725 MDMin: 68 16:56:44 -1727.233355 0.0821 MDMin: 69 16:56:45 -1727.233234 0.0904 MDMin: 70 16:56:45 -1727.233193 0.1016 MDMin: 71 16:56:46 -1727.233163 0.1111 MDMin: 72 16:56:47 -1727.233113 0.1299 MDMin: 73 16:56:47 -1727.233053 0.1585 MDMin: 74 16:56:48 -1727.233000 0.1906 MDMin: 75 16:56:48 -1727.232974 0.2095 MDMin: 76 16:56:48 -1727.232963 0.2178 MDMin: 77 16:56:49 -1727.232944 0.2288 MDMin: 78 16:56:50 -1727.232925 0.2316 MDMin: 79 16:56:50 -1727.232911 0.2103 MDMin: 80 16:56:51 -1727.232908 0.1915 MDMin: 81 16:56:51 -1727.232908 0.1844 MDMin: 82 16:56:52 -1727.232909 0.1590 MDMin: 83 16:56:52 -1727.232913 0.1295 MDMin: 84 16:56:52 -1727.232918 0.1126 MDMin: 85 16:56:53 -1727.232923 0.1021 MDMin: 86 16:56:53 -1727.232932 0.0853 MDMin: 87 16:56:54 -1727.232950 0.0647 MDMin: 88 16:56:54 -1727.232968 0.0514 MDMin: 89 16:56:55 -1727.232974 0.0478 MDMin: 90 16:56:56 -1727.232992 0.0395 MDMin: 91 16:56:56 -1727.233024 0.0288 MDMin: 92 16:56:57 -1727.233072 0.0265 MDMin: 93 16:56:57 -1727.233104 0.0274 MDMin: 94 16:56:58 -1727.233110 0.0276 MDMin: 95 16:56:58 -1727.233065 0.1407 MDMin: 96 16:56:59 -1727.233035 0.1405 MDMin: 97 16:57:00 -1727.232974 0.1373 MDMin: 98 16:57:00 -1727.232900 0.1261 MDMin: 99 16:57:01 -1727.232844 0.1003 MDMin: 100 16:57:02 -1727.232847 0.0611 MDMin: 101 16:57:02 -1727.232968 0.0277 MDMin: 102 16:57:02 -1727.232982 0.0279 MDMin: 103 16:57:03 -1727.233048 0.0287 MDMin: 104 16:57:04 -1727.233064 0.0288 MDMin: 105 16:57:04 -1727.233119 0.0292 MDMin: 106 16:57:05 -1727.233165 0.0296 MDMin: 107 16:57:05 -1727.233205 0.0298 MDMin: 108 16:57:06 -1727.233255 0.0301 MDMin: 109 16:57:06 -1727.233319 0.0304 MDMin: 110 16:57:07 -1727.233380 0.0307 MDMin: 111 16:57:07 -1727.233426 0.0309 MDMin: 112 16:57:08 -1727.233478 0.0311 MDMin: 113 16:57:09 -1727.233545 0.0314 MDMin: 114 16:57:10 -1727.233616 0.0317 MDMin: 115 16:57:11 -1727.233672 0.0319 MDMin: 116 16:57:12 -1727.233723 0.0321 MDMin: 117 16:57:12 -1727.233787 0.0323 MDMin: 118 16:57:13 -1727.233862 0.0326 MDMin: 119 16:57:13 -1727.233928 0.0329 MDMin: 120 16:57:14 -1727.233980 0.0331 MDMin: 121 16:57:15 -1727.234039 0.0333 MDMin: 122 16:57:16 -1727.234111 0.0337 MDMin: 123 16:57:16 -1727.234184 0.0340 MDMin: 124 16:57:17 -1727.234241 0.0343 MDMin: 125 16:57:17 -1727.234294 0.0346 MDMin: 126 16:57:18 -1727.234359 0.0350 MDMin: 127 16:57:18 -1727.234432 0.0355 MDMin: 128 16:57:19 -1727.234496 0.0360 MDMin: 129 16:57:20 -1727.234547 0.0365 MDMin: 130 16:57:20 -1727.234604 0.0370 MDMin: 131 16:57:21 -1727.234672 0.0377 MDMin: 132 16:57:21 -1727.234739 0.0384 MDMin: 133 16:57:22 -1727.234793 0.0391 MDMin: 134 16:57:22 -1727.234844 0.0398 MDMin: 135 16:57:23 -1727.234903 0.0408 MDMin: 136 16:57:23 -1727.234968 0.0419 MDMin: 137 16:57:24 -1727.235027 0.0431 MDMin: 138 16:57:24 -1727.235076 0.0442 MDMin: 139 16:57:25 -1727.235127 0.0455 MDMin: 140 16:57:25 -1727.235186 0.0471 MDMin: 141 16:57:26 -1727.235245 0.0490 MDMin: 142 16:57:27 -1727.235296 0.0509 MDMin: 143 16:57:27 -1727.235342 0.0529 MDMin: 144 16:57:28 -1727.235394 0.0553 MDMin: 145 16:57:28 -1727.235449 0.0584 MDMin: 146 16:57:29 -1727.235501 0.0617 MDMin: 147 16:57:29 -1727.235546 0.0651 MDMin: 148 16:57:30 -1727.235591 0.0690 MDMin: 149 16:57:31 -1727.235641 0.0739 MDMin: 150 16:57:31 -1727.235691 0.0799 MDMin: 151 16:57:32 -1727.235737 0.0861 MDMin: 152 16:57:33 -1727.235779 0.0926 MDMin: 153 16:57:33 -1727.235822 0.1000 MDMin: 154 16:57:34 -1727.235868 0.1088 MDMin: 155 16:57:34 -1727.235912 0.1183 MDMin: 156 16:57:35 -1727.235953 0.1276 MDMin: 157 16:57:36 -1727.235992 0.1370 MDMin: 158 16:57:36 -1727.236033 0.1466 MDMin: 159 16:57:36 -1727.236074 0.1560 MDMin: 160 16:57:37 -1727.236114 0.1637 MDMin: 161 16:57:38 -1727.236150 0.1690 MDMin: 162 16:57:39 -1727.236186 0.1718 MDMin: 163 16:57:40 -1727.236223 0.1714 MDMin: 164 16:57:41 -1727.236259 0.1672 MDMin: 165 16:57:42 -1727.236293 0.1599 MDMin: 166 16:57:43 -1727.236325 0.1500 MDMin: 167 16:57:43 -1727.236358 0.1378 MDMin: 168 16:57:43 -1727.236391 0.1244 MDMin: 169 16:57:44 -1727.236423 0.1115 MDMin: 170 16:57:44 -1727.236452 0.0997 MDMin: 171 16:57:44 -1727.236481 0.0883 MDMin: 172 16:57:45 -1727.236512 0.0773 MDMin: 173 16:57:46 -1727.236541 0.0675 MDMin: 174 16:57:46 -1727.236568 0.0593 MDMin: 175 16:57:47 -1727.236594 0.0519 MDMin: 176 16:57:48 -1727.236622 0.0449 MDMin: 177 16:57:49 -1727.236649 0.0387 MDMin: 178 16:57:49 -1727.236673 0.0337 MDMin: 179 16:57:50 -1727.236697 0.0297 MDMin: 180 16:57:51 -1727.236722 0.0300 MDMin: 181 16:57:52 -1727.236747 0.0302 MDMin: 182 16:57:52 -1727.236770 0.0304 MDMin: 183 16:57:53 -1727.236791 0.0304 MDMin: 184 16:57:54 -1727.236813 0.0305 MDMin: 185 16:57:54 -1727.236837 0.0304 MDMin: 186 16:57:55 -1727.236858 0.0304 MDMin: 187 16:57:56 -1727.236876 0.0303 MDMin: 188 16:57:57 -1727.236896 0.0301 MDMin: 189 16:57:58 -1727.236918 0.0300 MDMin: 190 16:57:58 -1727.236938 0.0298 MDMin: 191 16:57:59 -1727.236954 0.0296 MDMin: 192 16:57:59 -1727.236972 0.0294 MDMin: 193 16:58:00 -1727.236992 0.0292 MDMin: 194 16:58:01 -1727.237011 0.0290 MDMin: 195 16:58:01 -1727.237026 0.0288 MDMin: 196 16:58:02 -1727.237041 0.0286 MDMin: 197 16:58:03 -1727.237058 0.0284 MDMin: 198 16:58:03 -1727.237076 0.0281 MDMin: 199 16:58:04 -1727.237090 0.0280 MDMin: 200 16:58:05 -1727.237103 0.0278 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1727.324077 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7215966650549035 Migration Energy: 0.5497000206053144 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:58:07 -2746.299661 0.6930 MDMin: 1 16:58:07 -2746.358565 0.5302 MDMin: 2 16:58:08 -2746.457753 0.3107 MDMin: 3 16:58:09 -2746.509006 0.1629 MDMin: 4 16:58:09 -2746.523749 0.1105 MDMin: 5 16:58:10 -2746.526243 0.1083 MDMin: 6 16:58:10 -2746.528983 0.0985 MDMin: 7 16:58:11 -2746.530168 0.0918 MDMin: 8 16:58:11 -2746.531025 0.0782 MDMin: 9 16:58:12 -2746.531767 0.0683 MDMin: 10 16:58:13 -2746.532152 0.0618 MDMin: 11 16:58:13 -2746.532401 0.0650 MDMin: 12 16:58:14 -2746.532597 0.0553 MDMin: 13 16:58:15 -2746.532853 0.0494 MDMin: 14 16:58:16 -2746.533116 0.0417 MDMin: 15 16:58:16 -2746.533263 0.0519 MDMin: 16 16:58:17 -2746.533317 0.0452 MDMin: 17 16:58:17 -2746.533427 0.0455 MDMin: 18 16:58:17 -2746.533560 0.0466 MDMin: 19 16:58:18 -2746.533633 0.0519 MDMin: 20 16:58:19 -2746.533680 0.0417 MDMin: 21 16:58:19 -2746.533715 0.0527 MDMin: 22 16:58:20 -2746.533746 0.0392 MDMin: 23 16:58:20 -2746.533776 0.0381 MDMin: 24 16:58:21 -2746.533819 0.0526 MDMin: 25 16:58:22 -2746.533836 0.0398 MDMin: 26 16:58:23 -2746.533851 0.0400 MDMin: 27 16:58:23 -2746.533879 0.0414 MDMin: 28 16:58:24 -2746.533910 0.0465 MDMin: 29 16:58:25 -2746.533935 0.0577 MDMin: 30 16:58:26 -2746.533947 0.0755 MDMin: 31 16:58:26 -2746.533940 0.0637 MDMin: 32 16:58:27 -2746.533940 0.0614 MDMin: 33 16:58:27 -2746.533936 0.0538 MDMin: 34 16:58:28 -2746.533927 0.0385 MDMin: 35 16:58:29 -2746.533915 0.0412 MDMin: 36 16:58:30 -2746.533912 0.0425 MDMin: 37 16:58:30 -2746.533903 0.0465 MDMin: 38 16:58:31 -2746.533892 0.0520 MDMin: 39 16:58:31 -2746.533885 0.0562 MDMin: 40 16:58:32 -2746.533879 0.0598 MDMin: 41 16:58:33 -2746.533867 0.0680 MDMin: 42 16:58:34 -2746.533865 0.0620 MDMin: 43 16:58:34 -2746.533855 0.0557 MDMin: 44 16:58:35 -2746.533832 0.0584 MDMin: 45 16:58:36 -2746.533799 0.0671 MDMin: 46 16:58:37 -2746.533782 0.0731 MDMin: 47 16:58:37 -2746.533777 0.0747 MDMin: 48 16:58:39 -2746.533762 0.0792 MDMin: 49 16:58:40 -2746.533746 0.0825 MDMin: 50 16:58:41 -2746.533733 0.0842 MDMin: 51 16:58:41 -2746.533720 0.0848 MDMin: 52 16:58:43 -2746.533705 0.0840 MDMin: 53 16:58:43 -2746.533690 0.0941 MDMin: 54 16:58:44 -2746.533675 0.1069 MDMin: 55 16:58:45 -2746.533662 0.1192 MDMin: 56 16:58:45 -2746.533648 0.1328 MDMin: 57 16:58:46 -2746.533633 0.1485 MDMin: 58 16:58:46 -2746.533618 0.1646 MDMin: 59 16:58:47 -2746.533604 0.1788 MDMin: 60 16:58:48 -2746.533591 0.1910 MDMin: 61 16:58:48 -2746.533577 0.2013 MDMin: 62 16:58:49 -2746.533563 0.2079 MDMin: 63 16:58:50 -2746.533549 0.2088 MDMin: 64 16:58:50 -2746.533536 0.2045 MDMin: 65 16:58:50 -2746.533524 0.1952 MDMin: 66 16:58:51 -2746.533510 0.1803 MDMin: 67 16:58:51 -2746.533497 0.1619 MDMin: 68 16:58:51 -2746.533485 0.1445 MDMin: 69 16:58:51 -2746.533474 0.1282 MDMin: 70 16:58:51 -2746.533461 0.1110 MDMin: 71 16:58:51 -2746.533448 0.0949 MDMin: 72 16:58:52 -2746.533341 0.0415 MDMin: 73 16:58:52 -2746.533243 0.0394 MDMin: 74 16:58:52 -2746.533048 0.0349 MDMin: 75 16:58:52 -2746.532762 0.0329 MDMin: 76 16:58:52 -2746.532463 0.0352 MDMin: 77 16:58:52 -2746.532359 0.0372 MDMin: 78 16:58:52 -2746.532303 0.0384 MDMin: 79 16:58:53 -2746.532170 0.0415 MDMin: 80 16:58:53 -2746.531984 0.0466 MDMin: 81 16:58:53 -2746.531784 0.0533 MDMin: 82 16:58:53 -2746.531661 0.0582 MDMin: 83 16:58:53 -2746.531627 0.0597 MDMin: 84 16:58:54 -2746.531551 0.0627 MDMin: 85 16:58:54 -2746.531455 0.0658 MDMin: 86 16:58:54 -2746.531361 0.0849 MDMin: 87 16:58:54 -2746.531300 0.1072 MDMin: 88 16:58:55 -2746.531282 0.1170 MDMin: 89 16:58:55 -2746.531263 0.1288 MDMin: 90 16:58:56 -2746.531239 0.1481 MDMin: 91 16:58:56 -2746.531218 0.1725 MDMin: 92 16:58:57 -2746.531207 0.1924 MDMin: 93 16:58:58 -2746.531203 0.2019 MDMin: 94 16:58:59 -2746.531202 0.2093 MDMin: 95 16:59:00 -2746.531203 0.2132 MDMin: 96 16:59:00 -2746.531208 0.2065 MDMin: 97 16:59:01 -2746.531216 0.1940 MDMin: 98 16:59:02 -2746.531222 0.1835 MDMin: 99 16:59:03 -2746.531233 0.1634 MDMin: 100 16:59:03 -2746.531253 0.1319 MDMin: 101 16:59:04 -2746.531274 0.1078 MDMin: 102 16:59:04 -2746.531282 0.0999 MDMin: 103 16:59:05 -2746.531303 0.0831 MDMin: 104 16:59:06 -2746.531341 0.0596 MDMin: 105 16:59:07 -2746.531404 0.0349 MDMin: 106 16:59:08 -2746.531478 0.0256 MDMin: 107 16:59:09 -2746.531490 0.0259 MDMin: 108 16:59:10 -2746.531348 0.1405 MDMin: 109 16:59:11 -2746.531305 0.1382 MDMin: 110 16:59:11 -2746.531235 0.1313 MDMin: 111 16:59:12 -2746.531162 0.1167 MDMin: 112 16:59:12 -2746.531120 0.0998 MDMin: 113 16:59:13 -2746.531114 0.0955 MDMin: 114 16:59:13 -2746.531107 0.0839 MDMin: 115 16:59:15 -2746.531116 0.0652 MDMin: 116 16:59:16 -2746.531164 0.0442 MDMin: 117 16:59:17 -2746.531189 0.0390 MDMin: 118 16:59:17 -2746.531198 0.0375 MDMin: 119 16:59:18 -2746.531234 0.0322 MDMin: 120 16:59:19 -2746.531278 0.0275 MDMin: 121 16:59:19 -2746.531318 0.0279 MDMin: 122 16:59:20 -2746.531356 0.0282 MDMin: 123 16:59:20 -2746.531404 0.0286 MDMin: 124 16:59:21 -2746.531466 0.0290 MDMin: 125 16:59:22 -2746.531523 0.0294 MDMin: 126 16:59:23 -2746.531569 0.0296 MDMin: 127 16:59:23 -2746.531623 0.0299 MDMin: 128 16:59:24 -2746.531693 0.0302 MDMin: 129 16:59:25 -2746.531764 0.0305 MDMin: 130 16:59:25 -2746.531819 0.0307 MDMin: 131 16:59:26 -2746.531874 0.0309 MDMin: 132 16:59:27 -2746.531943 0.0312 MDMin: 133 16:59:27 -2746.532022 0.0315 MDMin: 134 16:59:28 -2746.532089 0.0318 MDMin: 135 16:59:29 -2746.532143 0.0320 MDMin: 136 16:59:29 -2746.532207 0.0323 MDMin: 137 16:59:30 -2746.532286 0.0326 MDMin: 138 16:59:30 -2746.532363 0.0330 MDMin: 139 16:59:31 -2746.532421 0.0333 MDMin: 140 16:59:31 -2746.532479 0.0336 MDMin: 141 16:59:32 -2746.532550 0.0340 MDMin: 142 16:59:33 -2746.532629 0.0345 MDMin: 143 16:59:33 -2746.532696 0.0349 MDMin: 144 16:59:34 -2746.532751 0.0354 MDMin: 145 16:59:34 -2746.532813 0.0359 MDMin: 146 16:59:35 -2746.532887 0.0365 MDMin: 147 16:59:35 -2746.532959 0.0372 MDMin: 148 16:59:36 -2746.533016 0.0379 MDMin: 149 16:59:36 -2746.533071 0.0385 MDMin: 150 16:59:37 -2746.533136 0.0394 MDMin: 151 16:59:37 -2746.533207 0.0405 MDMin: 152 16:59:38 -2746.533269 0.0415 MDMin: 153 16:59:39 -2746.533321 0.0425 MDMin: 154 16:59:40 -2746.533377 0.0437 MDMin: 155 16:59:41 -2746.533441 0.0453 MDMin: 156 16:59:42 -2746.533505 0.0470 MDMin: 157 16:59:42 -2746.533558 0.0487 MDMin: 158 16:59:43 -2746.533608 0.0504 MDMin: 159 16:59:44 -2746.533664 0.0526 MDMin: 160 16:59:44 -2746.533724 0.0554 MDMin: 161 16:59:45 -2746.533780 0.0583 MDMin: 162 16:59:45 -2746.533828 0.0613 MDMin: 163 16:59:46 -2746.533876 0.0647 MDMin: 164 16:59:47 -2746.533930 0.0691 MDMin: 165 16:59:47 -2746.533984 0.0743 MDMin: 166 16:59:48 -2746.534033 0.0798 MDMin: 167 16:59:49 -2746.534078 0.0856 MDMin: 168 16:59:49 -2746.534124 0.0923 MDMin: 169 16:59:50 -2746.534174 0.1003 MDMin: 170 16:59:51 -2746.534222 0.1089 MDMin: 171 16:59:51 -2746.534265 0.1175 MDMin: 172 16:59:52 -2746.534307 0.1263 MDMin: 173 16:59:53 -2746.534351 0.1357 MDMin: 174 16:59:53 -2746.534395 0.1451 MDMin: 175 16:59:54 -2746.534438 0.1534 MDMin: 176 16:59:55 -2746.534476 0.1598 MDMin: 177 16:59:55 -2746.534515 0.1642 MDMin: 178 16:59:56 -2746.534555 0.1661 MDMin: 179 16:59:57 -2746.534594 0.1646 MDMin: 180 16:59:57 -2746.534630 0.1599 MDMin: 181 16:59:57 -2746.534664 0.1525 MDMin: 182 16:59:58 -2746.534699 0.1423 MDMin: 183 16:59:59 -2746.534735 0.1300 MDMin: 184 16:59:59 -2746.534769 0.1178 MDMin: 185 17:00:00 -2746.534800 0.1064 MDMin: 186 17:00:00 -2746.534831 0.0951 MDMin: 187 17:00:01 -2746.534864 0.0839 MDMin: 188 17:00:01 -2746.534895 0.0738 MDMin: 189 17:00:02 -2746.534924 0.0652 MDMin: 190 17:00:02 -2746.534952 0.0576 MDMin: 191 17:00:03 -2746.534981 0.0502 MDMin: 192 17:00:03 -2746.535011 0.0435 MDMin: 193 17:00:04 -2746.535037 0.0381 MDMin: 194 17:00:04 -2746.535062 0.0335 MDMin: 195 17:00:05 -2746.535088 0.0292 MDMin: 196 17:00:05 -2746.535115 0.0294 MDMin: 197 17:00:06 -2746.535140 0.0297 MDMin: 198 17:00:06 -2746.535162 0.0298 MDMin: 199 17:00:07 -2746.535186 0.0300 MDMin: 200 17:00:07 -2746.535210 0.0300 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2746.622135 Iterations: 15 Function evaluations: 30 Formation Energy: 1.721415974190677 Migration Energy: 0.5493290673252886 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5503127247440034, 1.7219971281633661] [6, 0.5497000206053144, 1.7215966650549035] [7, 0.5493290673252886, 1.721415974190677] [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: [0.5503127247440034, 0.5497000206053144] Fitting Results: (array([0.54885839, 0.18179134]), 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: [0.5497000206053144, 0.5493290673252886] Fitting Results: (array([0.54869815, 0.21640304]), 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: [0.5503127247440034, 0.5497000206053144, 0.5493290673252886] Fitting Results: (array([0.54878656, 0.19183787]), array([9.95916122e-10]), 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: [1.7219971281633661, 1.7215966650549035] Fitting Results: (array([1.72104658, 0.11881872]), 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: [1.7215966650549035, 1.721415974190677] Fitting Results: (array([1.72110866, 0.10540964]), 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: [1.7219971281633661, 1.7215966650549035, 1.721415974190677] Fitting Results: (array([1.72107441, 0.11492655]), array([1.49477132e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.548698154660048, 8.840445566560273e-05] Vacancy Formation Energy: [1.7211086574452208, 3.4249177944145615e-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" 0.548698154660048 "source-unit" "eV" "source-std-uncert-value" 8.840445566560273e-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" 2.855312779545784 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312779545784 "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" 1.7211086574452208 "source-unit" "eV" "source-std-uncert-value" 3.4249177944145615e-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" 2.855312779545784 "source-unit" "angstrom" } "host-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "host-c" { "source-value" 2.855312779545784 "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" -8.025964612466709 "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" 2.855312779545784 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.855312779545784 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.855312779545784 "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" ] } } ]