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: Fr LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 bcc [5.723565325140958] 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 11:32:17 -739.124020 1.7821 MDMin: 1 11:32:18 -739.462690 1.3042 MDMin: 2 11:32:19 -739.919671 0.3527 MDMin: 3 11:32:20 -740.125724 0.2196 MDMin: 4 11:32:20 -740.239558 0.1645 MDMin: 5 11:32:21 -740.294503 0.1939 MDMin: 6 11:32:21 -740.314833 0.0964 MDMin: 7 11:32:22 -740.334516 0.0821 MDMin: 8 11:32:23 -740.355198 0.0692 MDMin: 9 11:32:24 -740.374759 0.0581 MDMin: 10 11:32:25 -740.388912 0.0830 MDMin: 11 11:32:26 -740.393863 0.0736 MDMin: 12 11:32:27 -740.395217 0.0502 MDMin: 13 11:32:27 -740.397527 0.0492 MDMin: 14 11:32:28 -740.400282 0.0483 MDMin: 15 11:32:29 -740.403313 0.0473 MDMin: 16 11:32:30 -740.406349 0.0460 MDMin: 17 11:32:31 -740.408790 0.0452 MDMin: 18 11:32:31 -740.410234 0.0765 MDMin: 19 11:32:32 -740.410918 0.0444 MDMin: 20 11:32:33 -740.411466 0.0445 MDMin: 21 11:32:33 -740.412123 0.0444 MDMin: 22 11:32:34 -740.412780 0.0452 MDMin: 23 11:32:34 -740.413401 0.0471 MDMin: 24 11:32:34 -740.413768 0.0738 MDMin: 25 11:32:34 -740.413919 0.0496 MDMin: 26 11:32:34 -740.414104 0.0509 MDMin: 27 11:32:35 -740.414309 0.0527 MDMin: 28 11:32:35 -740.414536 0.0551 MDMin: 29 11:32:36 -740.414749 0.0579 MDMin: 30 11:32:36 -740.414885 0.0762 MDMin: 31 11:32:36 -740.414949 0.0610 MDMin: 32 11:32:37 -740.415017 0.0621 MDMin: 33 11:32:37 -740.415092 0.0633 MDMin: 34 11:32:38 -740.415186 0.0643 MDMin: 35 11:32:38 -740.415258 0.0727 MDMin: 36 11:32:39 -740.415321 0.0853 MDMin: 37 11:32:40 -740.415350 0.0914 MDMin: 38 11:32:40 -740.415375 0.0987 MDMin: 39 11:32:41 -740.415415 0.1071 MDMin: 40 11:32:41 -740.415448 0.1154 MDMin: 41 11:32:42 -740.415490 0.1180 MDMin: 42 11:32:42 -740.415511 0.1188 MDMin: 43 11:32:43 -740.415523 0.1163 MDMin: 44 11:32:44 -740.415537 0.1134 MDMin: 45 11:32:44 -740.415556 0.1064 MDMin: 46 11:32:45 -740.415582 0.0957 MDMin: 47 11:32:45 -740.415601 0.0769 MDMin: 48 11:32:45 -740.415620 0.0689 MDMin: 49 11:32:46 -740.415627 0.0667 MDMin: 50 11:32:46 -740.415637 0.0590 MDMin: 51 11:32:47 -740.415643 0.0567 MDMin: 52 11:32:47 -740.415651 0.0489 MDMin: 53 11:32:47 -740.415662 0.0470 MDMin: 54 11:32:47 -740.415668 0.0369 MDMin: 55 11:32:47 -740.415676 0.0400 MDMin: 56 11:32:47 -740.415682 0.0353 MDMin: 57 11:32:48 -740.415686 0.0375 MDMin: 58 11:32:48 -740.415692 0.0402 MDMin: 59 11:32:48 -740.415699 0.0436 MDMin: 60 11:32:48 -740.415704 0.0474 MDMin: 61 11:32:48 -740.415709 0.0511 MDMin: 62 11:32:48 -740.415714 0.0545 MDMin: 63 11:32:48 -740.415717 0.0583 MDMin: 64 11:32:49 -740.415721 0.0629 MDMin: 65 11:32:49 -740.415726 0.0682 MDMin: 66 11:32:49 -740.415730 0.0738 MDMin: 67 11:32:49 -740.415734 0.0792 MDMin: 68 11:32:49 -740.415738 0.0852 MDMin: 69 11:32:49 -740.415741 0.0967 MDMin: 70 11:32:49 -740.415744 0.1137 MDMin: 71 11:32:50 -740.415748 0.1320 MDMin: 72 11:32:50 -740.415751 0.1521 MDMin: 73 11:32:50 -740.415754 0.1671 MDMin: 74 11:32:50 -740.415757 0.1817 MDMin: 75 11:32:50 -740.415760 0.1901 MDMin: 76 11:32:50 -740.415763 0.1996 MDMin: 77 11:32:50 -740.415765 0.1995 MDMin: 78 11:32:50 -740.415769 0.2022 MDMin: 79 11:32:51 -740.415772 0.1907 MDMin: 80 11:32:51 -740.415773 0.1887 MDMin: 81 11:32:51 -740.415776 0.1723 MDMin: 82 11:32:51 -740.415779 0.1638 MDMin: 83 11:32:51 -740.415781 0.1403 MDMin: 84 11:32:51 -740.415783 0.1328 MDMin: 85 11:32:51 -740.415785 0.1134 MDMin: 86 11:32:52 -740.415788 0.1058 MDMin: 87 11:32:52 -740.415790 0.0863 MDMin: 88 11:32:52 -740.415792 0.0787 MDMin: 89 11:32:52 -740.415794 0.0613 MDMin: 90 11:32:52 -740.415796 0.0601 MDMin: 91 11:32:52 -740.415798 0.0491 MDMin: 92 11:32:52 -740.415800 0.0457 MDMin: 93 11:32:53 -740.415802 0.0344 MDMin: 94 11:32:53 -740.415805 0.0398 MDMin: 95 11:32:53 -740.415807 0.0308 MDMin: 96 11:32:53 -740.415808 0.0312 MDMin: 97 11:32:53 -740.415810 0.0315 MDMin: 98 11:32:53 -740.415812 0.0314 MDMin: 99 11:32:53 -740.415815 0.0310 MDMin: 100 11:32:54 -740.415816 0.0352 MDMin: 101 11:32:54 -740.415818 0.0304 MDMin: 102 11:32:54 -740.415819 0.0298 MDMin: 103 11:32:54 -740.415821 0.0290 MDMin: 104 11:32:54 -740.415824 0.0318 MDMin: 105 11:32:54 -740.415826 0.0352 MDMin: 106 11:32:55 -740.415827 0.0265 MDMin: 107 11:32:55 -740.415828 0.0258 MDMin: 108 11:32:55 -740.415831 0.0249 MDMin: 109 11:32:56 -740.415833 0.0237 MDMin: 110 11:32:56 -740.415835 0.0431 MDMin: 111 11:32:56 -740.415837 0.0235 MDMin: 112 11:32:56 -740.415838 0.0247 MDMin: 113 11:32:57 -740.415840 0.0244 MDMin: 114 11:32:57 -740.415842 0.0253 MDMin: 115 11:32:57 -740.415845 0.0239 MDMin: 116 11:32:58 -740.415847 0.0525 MDMin: 117 11:32:58 -740.415848 0.0257 MDMin: 118 11:32:58 -740.415849 0.0242 MDMin: 119 11:32:59 -740.415851 0.0257 MDMin: 120 11:32:59 -740.415853 0.0236 MDMin: 121 11:32:59 -740.415854 0.0258 MDMin: 122 11:33:00 -740.415856 0.0236 MDMin: 123 11:33:00 -740.415857 0.0258 MDMin: 124 11:33:01 -740.415858 0.0218 MDMin: 125 11:33:01 -740.415860 0.0258 MDMin: 126 11:33:02 -740.415861 0.0227 MDMin: 127 11:33:02 -740.415862 0.0253 MDMin: 128 11:33:02 -740.415864 0.0436 MDMin: 129 11:33:03 -740.415865 0.0428 MDMin: 130 11:33:03 -740.415865 0.0242 MDMin: 131 11:33:04 -740.415867 0.0248 MDMin: 132 11:33:04 -740.415868 0.0547 MDMin: 133 11:33:05 -740.415869 0.0887 MDMin: 134 11:33:05 -740.415870 0.0340 MDMin: 135 11:33:06 -740.415871 0.0252 MDMin: 136 11:33:06 -740.415872 0.0539 MDMin: 137 11:33:06 -740.415873 0.1184 MDMin: 138 11:33:07 -740.415874 0.0582 MDMin: 139 11:33:07 -740.415875 0.0360 MDMin: 140 11:33:08 -740.415876 0.0425 MDMin: 141 11:33:08 -740.415876 0.0728 MDMin: 142 11:33:08 -740.415877 0.0746 MDMin: 143 11:33:08 -740.415878 0.0312 MDMin: 144 11:33:09 -740.415878 0.0219 MDMin: 145 11:33:09 -740.415880 0.0425 MDMin: 146 11:33:09 -740.415881 0.0925 MDMin: 147 11:33:10 -740.415882 0.0594 MDMin: 148 11:33:10 -740.415882 0.0527 MDMin: 149 11:33:11 -740.415883 0.1424 MDMin: 150 11:33:11 -740.415884 0.0647 MDMin: 151 11:33:11 -740.415885 0.0240 MDMin: 152 11:33:12 -740.415886 0.0574 MDMin: 153 11:33:12 -740.415887 0.0825 MDMin: 154 11:33:12 -740.415888 0.0560 MDMin: 155 11:33:13 -740.415889 0.0250 MDMin: 156 11:33:13 -740.415890 0.0214 MDMin: 157 11:33:13 -740.415892 0.0608 MDMin: 158 11:33:14 -740.415893 0.0747 MDMin: 159 11:33:14 -740.415894 0.0311 MDMin: 160 11:33:15 -740.415895 0.0211 MDMin: 161 11:33:15 -740.415896 0.0774 MDMin: 162 11:33:15 -740.415897 0.1173 MDMin: 163 11:33:16 -740.415899 0.0735 MDMin: 164 11:33:16 -740.415899 0.0325 MDMin: 165 11:33:16 -740.415900 0.0244 MDMin: 166 11:33:17 -740.415902 0.0418 MDMin: 167 11:33:17 -740.415903 0.0789 MDMin: 168 11:33:17 -740.415904 0.0593 MDMin: 169 11:33:18 -740.415905 0.0246 MDMin: 170 11:33:18 -740.415906 0.0210 MDMin: 171 11:33:19 -740.415908 0.0529 MDMin: 172 11:33:19 -740.415910 0.0811 MDMin: 173 11:33:19 -740.415911 0.0450 MDMin: 174 11:33:20 -740.415912 0.0198 MDMin: 175 11:33:20 -740.415913 0.0896 MDMin: 176 11:33:20 -740.415915 0.2674 MDMin: 177 11:33:20 -740.415917 0.0600 MDMin: 178 11:33:21 -740.415918 0.0323 MDMin: 179 11:33:21 -740.415919 0.0247 MDMin: 180 11:33:21 -740.415921 0.0525 MDMin: 181 11:33:22 -740.415922 0.0759 MDMin: 182 11:33:22 -740.415924 0.0541 MDMin: 183 11:33:22 -740.415925 0.0243 MDMin: 184 11:33:23 -740.415926 0.0207 MDMin: 185 11:33:23 -740.415928 0.0583 MDMin: 186 11:33:23 -740.415930 0.0743 MDMin: 187 11:33:24 -740.415932 0.0377 MDMin: 188 11:33:24 -740.415933 0.0200 MDMin: 189 11:33:25 -740.415935 0.1474 MDMin: 190 11:33:25 -740.415937 0.0840 MDMin: 191 11:33:25 -740.415939 0.0525 MDMin: 192 11:33:26 -740.415940 0.0290 MDMin: 193 11:33:26 -740.415941 0.0342 MDMin: 194 11:33:26 -740.415943 0.0621 MDMin: 195 11:33:27 -740.415945 0.0675 MDMin: 196 11:33:27 -740.415947 0.0367 MDMin: 197 11:33:28 -740.415948 0.0243 MDMin: 198 11:33:28 -740.415951 0.0398 MDMin: 199 11:33:28 -740.415953 0.0732 MDMin: 200 11:33:29 -740.415955 0.0602 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 740.410254 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0066717301883727 Migration Energy: 0.79819025756683 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:33:33 -1282.516485 1.8621 MDMin: 1 11:33:33 -1282.891239 1.3424 MDMin: 2 11:33:33 -1283.379197 0.4709 MDMin: 3 11:33:34 -1283.598304 0.2721 MDMin: 4 11:33:34 -1283.724480 0.1994 MDMin: 5 11:33:35 -1283.777322 0.2093 MDMin: 6 11:33:35 -1283.799988 0.0918 MDMin: 7 11:33:36 -1283.819039 0.1017 MDMin: 8 11:33:36 -1283.836593 0.0760 MDMin: 9 11:33:36 -1283.853759 0.0685 MDMin: 10 11:33:36 -1283.866532 0.0697 MDMin: 11 11:33:37 -1283.874662 0.0615 MDMin: 12 11:33:37 -1283.880559 0.0516 MDMin: 13 11:33:37 -1283.885604 0.0493 MDMin: 14 11:33:37 -1283.891305 0.0469 MDMin: 15 11:33:38 -1283.897213 0.0438 MDMin: 16 11:33:38 -1283.901829 0.0464 MDMin: 17 11:33:38 -1283.903463 0.0735 MDMin: 18 11:33:39 -1283.906442 0.0382 MDMin: 19 11:33:39 -1283.907869 0.0376 MDMin: 20 11:33:39 -1283.909463 0.0370 MDMin: 21 11:33:40 -1283.911085 0.0364 MDMin: 22 11:33:40 -1283.912489 0.0364 MDMin: 23 11:33:40 -1283.913238 0.0523 MDMin: 24 11:33:41 -1283.914299 0.0372 MDMin: 25 11:33:41 -1283.914885 0.0376 MDMin: 26 11:33:41 -1283.915468 0.0382 MDMin: 27 11:33:41 -1283.916084 0.0391 MDMin: 28 11:33:42 -1283.916683 0.0399 MDMin: 29 11:33:42 -1283.917142 0.0479 MDMin: 30 11:33:42 -1283.917487 0.0410 MDMin: 31 11:33:42 -1283.917713 0.0413 MDMin: 32 11:33:43 -1283.917958 0.0416 MDMin: 33 11:33:43 -1283.918240 0.0418 MDMin: 34 11:33:43 -1283.918541 0.0419 MDMin: 35 11:33:43 -1283.918792 0.0500 MDMin: 36 11:33:44 -1283.918960 0.0438 MDMin: 37 11:33:44 -1283.919077 0.0461 MDMin: 38 11:33:45 -1283.919209 0.0486 MDMin: 39 11:33:45 -1283.919371 0.0517 MDMin: 40 11:33:45 -1283.919532 0.0545 MDMin: 41 11:33:46 -1283.919685 0.0566 MDMin: 42 11:33:46 -1283.919783 0.0573 MDMin: 43 11:33:46 -1283.919855 0.0587 MDMin: 44 11:33:47 -1283.919940 0.0607 MDMin: 45 11:33:47 -1283.920031 0.0628 MDMin: 46 11:33:47 -1283.920136 0.0648 MDMin: 47 11:33:47 -1283.920227 0.0658 MDMin: 48 11:33:48 -1283.920287 0.0726 MDMin: 49 11:33:48 -1283.920337 0.0808 MDMin: 50 11:33:48 -1283.920391 0.0903 MDMin: 51 11:33:49 -1283.920453 0.1013 MDMin: 52 11:33:49 -1283.920516 0.1116 MDMin: 53 11:33:50 -1283.920573 0.1190 MDMin: 54 11:33:50 -1283.920611 0.1211 MDMin: 55 11:33:50 -1283.920644 0.1222 MDMin: 56 11:33:51 -1283.920682 0.1210 MDMin: 57 11:33:51 -1283.920727 0.1179 MDMin: 58 11:33:51 -1283.920771 0.1094 MDMin: 59 11:33:51 -1283.920802 0.1045 MDMin: 60 11:33:52 -1283.920822 0.0973 MDMin: 61 11:33:52 -1283.920848 0.0908 MDMin: 62 11:33:52 -1283.920880 0.0805 MDMin: 63 11:33:53 -1283.920916 0.0716 MDMin: 64 11:33:53 -1283.920947 0.0589 MDMin: 65 11:33:53 -1283.920963 0.0575 MDMin: 66 11:33:53 -1283.920978 0.0509 MDMin: 67 11:33:54 -1283.920999 0.0473 MDMin: 68 11:33:54 -1283.921023 0.0396 MDMin: 69 11:33:54 -1283.921048 0.0385 MDMin: 70 11:33:55 -1283.921069 0.0475 MDMin: 71 11:33:55 -1283.921082 0.0353 MDMin: 72 11:33:55 -1283.921094 0.0370 MDMin: 73 11:33:56 -1283.921107 0.0394 MDMin: 74 11:33:56 -1283.921123 0.0425 MDMin: 75 11:33:56 -1283.921140 0.0464 MDMin: 76 11:33:56 -1283.921155 0.0601 MDMin: 77 11:33:57 -1283.921167 0.0671 MDMin: 78 11:33:57 -1283.921177 0.0583 MDMin: 79 11:33:57 -1283.921186 0.0621 MDMin: 80 11:33:58 -1283.921197 0.0668 MDMin: 81 11:33:58 -1283.921209 0.0720 MDMin: 82 11:33:58 -1283.921220 0.0780 MDMin: 83 11:33:58 -1283.921230 0.0964 MDMin: 84 11:33:59 -1283.921238 0.1031 MDMin: 85 11:33:59 -1283.921246 0.1179 MDMin: 86 11:33:59 -1283.921255 0.1351 MDMin: 87 11:34:00 -1283.921264 0.1528 MDMin: 88 11:34:00 -1283.921273 0.1691 MDMin: 89 11:34:00 -1283.921282 0.1786 MDMin: 90 11:34:01 -1283.921289 0.1863 MDMin: 91 11:34:01 -1283.921296 0.1866 MDMin: 92 11:34:01 -1283.921304 0.1901 MDMin: 93 11:34:01 -1283.921312 0.1783 MDMin: 94 11:34:02 -1283.921321 0.1790 MDMin: 95 11:34:02 -1283.921328 0.1571 MDMin: 96 11:34:02 -1283.921335 0.1571 MDMin: 97 11:34:03 -1283.921342 0.1349 MDMin: 98 11:34:03 -1283.921352 0.1286 MDMin: 99 11:34:03 -1283.921362 0.0998 MDMin: 100 11:34:03 -1283.921370 0.1009 MDMin: 101 11:34:04 -1283.921377 0.0816 MDMin: 102 11:34:04 -1283.921387 0.0780 MDMin: 103 11:34:04 -1283.921399 0.0582 MDMin: 104 11:34:05 -1283.921413 0.0581 MDMin: 105 11:34:05 -1283.921424 0.0516 MDMin: 106 11:34:05 -1283.921433 0.0435 MDMin: 107 11:34:05 -1283.921445 0.0335 MDMin: 108 11:34:05 -1283.921462 0.0339 MDMin: 109 11:34:06 -1283.921484 0.0446 MDMin: 110 11:34:06 -1283.921506 0.0537 MDMin: 111 11:34:06 -1283.921520 0.0356 MDMin: 112 11:34:07 -1283.921536 0.0338 MDMin: 113 11:34:07 -1283.921558 0.0340 MDMin: 114 11:34:07 -1283.921590 0.0332 MDMin: 115 11:34:07 -1283.921630 0.0494 MDMin: 116 11:34:07 -1283.921663 0.0484 MDMin: 117 11:34:08 -1283.921682 0.0324 MDMin: 118 11:34:08 -1283.921712 0.0316 MDMin: 119 11:34:08 -1283.921758 0.0310 MDMin: 120 11:34:08 -1283.921827 0.0292 MDMin: 121 11:34:09 -1283.921919 0.0465 MDMin: 122 11:34:09 -1283.921993 0.0634 MDMin: 123 11:34:09 -1283.922010 0.0339 MDMin: 124 11:34:09 -1283.922057 0.0270 MDMin: 125 11:34:09 -1283.922118 0.0257 MDMin: 126 11:34:10 -1283.922202 0.0286 MDMin: 127 11:34:10 -1283.922303 0.0369 MDMin: 128 11:34:10 -1283.922383 0.0420 MDMin: 129 11:34:10 -1283.922438 0.0237 MDMin: 130 11:34:10 -1283.922521 0.0236 MDMin: 131 11:34:11 -1283.922645 0.0251 MDMin: 132 11:34:11 -1283.922797 0.0511 MDMin: 133 11:34:11 -1283.922888 0.0410 MDMin: 134 11:34:11 -1283.922940 0.0234 MDMin: 135 11:34:12 -1283.923046 0.0237 MDMin: 136 11:34:12 -1283.923211 0.0238 MDMin: 137 11:34:12 -1283.923476 0.0276 MDMin: 138 11:34:13 -1283.923754 0.1181 MDMin: 139 11:34:13 -1283.923799 0.0593 MDMin: 140 11:34:13 -1283.923951 0.1093 MDMin: 141 11:34:13 -1283.923997 0.0278 MDMin: 142 11:34:13 -1283.924139 0.1073 MDMin: 143 11:34:14 -1283.924215 0.0613 MDMin: 144 11:34:14 -1283.924265 0.0255 MDMin: 145 11:34:14 -1283.924405 0.0264 MDMin: 146 11:34:14 -1283.924674 0.0520 MDMin: 147 11:34:15 -1283.924876 0.1230 MDMin: 148 11:34:15 -1283.924966 0.0571 MDMin: 149 11:34:15 -1283.925067 0.0374 MDMin: 150 11:34:16 -1283.925186 0.0407 MDMin: 151 11:34:16 -1283.925349 0.0688 MDMin: 152 11:34:16 -1283.925490 0.0717 MDMin: 153 11:34:16 -1283.925588 0.0333 MDMin: 154 11:34:16 -1283.925722 0.0411 MDMin: 155 11:34:17 -1283.925915 0.0836 MDMin: 156 11:34:17 -1283.926035 0.0755 MDMin: 157 11:34:17 -1283.926127 0.0296 MDMin: 158 11:34:17 -1283.926270 0.0394 MDMin: 159 11:34:17 -1283.926497 0.0891 MDMin: 160 11:34:18 -1283.926646 0.0758 MDMin: 161 11:34:18 -1283.926747 0.0301 MDMin: 162 11:34:18 -1283.926910 0.0424 MDMin: 163 11:34:18 -1283.927188 0.1065 MDMin: 164 11:34:18 -1283.927361 0.0703 MDMin: 165 11:34:19 -1283.927482 0.0430 MDMin: 166 11:34:19 -1283.927666 0.0611 MDMin: 167 11:34:19 -1283.927908 0.0981 MDMin: 168 11:34:19 -1283.928113 0.0614 MDMin: 169 11:34:19 -1283.928293 0.0409 MDMin: 170 11:34:20 -1283.928564 0.0941 MDMin: 171 11:34:20 -1283.928794 0.0960 MDMin: 172 11:34:20 -1283.928988 0.0361 MDMin: 173 11:34:20 -1283.929256 0.0460 MDMin: 174 11:34:20 -1283.929614 0.0898 MDMin: 175 11:34:20 -1283.929870 0.0563 MDMin: 176 11:34:21 -1283.930071 0.0337 MDMin: 177 11:34:21 -1283.930454 0.0663 MDMin: 178 11:34:21 -1283.930881 0.1036 MDMin: 179 11:34:21 -1283.931155 0.0568 MDMin: 180 11:34:21 -1283.931406 0.0482 MDMin: 181 11:34:22 -1283.931846 0.0831 MDMin: 182 11:34:22 -1283.932298 0.0849 MDMin: 183 11:34:22 -1283.932648 0.0413 MDMin: 184 11:34:22 -1283.933060 0.0638 MDMin: 185 11:34:22 -1283.933551 0.1118 MDMin: 186 11:34:23 -1283.933960 0.0621 MDMin: 187 11:34:23 -1283.934374 0.0361 MDMin: 188 11:34:23 -1283.934991 0.0661 MDMin: 189 11:34:23 -1283.935592 0.0988 MDMin: 190 11:34:23 -1283.936030 0.0489 MDMin: 191 11:34:24 -1283.936565 0.0377 MDMin: 192 11:34:24 -1283.937370 0.0677 MDMin: 193 11:34:24 -1283.938072 0.0947 MDMin: 194 11:34:24 -1283.938582 0.0428 MDMin: 195 11:34:25 -1283.939296 0.0410 MDMin: 196 11:34:25 -1283.940321 0.0747 MDMin: 197 11:34:25 -1283.941135 0.0846 MDMin: 198 11:34:25 -1283.941770 0.0408 MDMin: 199 11:34:26 -1283.942730 0.0465 MDMin: 200 11:34:26 -1283.944042 0.0819 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1283.937327 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7232380838795507 Migration Energy: 0.7880893167532577 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:34:28 -2041.031242 1.9459 MDMin: 1 11:34:28 -2041.443205 1.3766 MDMin: 2 11:34:28 -2041.967359 0.7031 MDMin: 3 11:34:29 -2042.203770 0.4185 MDMin: 4 11:34:29 -2042.341522 0.2797 MDMin: 5 11:34:29 -2042.383409 0.1853 MDMin: 6 11:34:29 -2042.418921 0.1501 MDMin: 7 11:34:30 -2042.440526 0.1519 MDMin: 8 11:34:30 -2042.457156 0.1319 MDMin: 9 11:34:30 -2042.474466 0.1131 MDMin: 10 11:34:30 -2042.490189 0.0902 MDMin: 11 11:34:31 -2042.499836 0.0960 MDMin: 12 11:34:31 -2042.510978 0.0696 MDMin: 13 11:34:31 -2042.517619 0.0639 MDMin: 14 11:34:31 -2042.524917 0.0556 MDMin: 15 11:34:32 -2042.532655 0.0471 MDMin: 16 11:34:32 -2042.538975 0.0591 MDMin: 17 11:34:32 -2042.541944 0.0911 MDMin: 18 11:34:32 -2042.549148 0.0370 MDMin: 19 11:34:32 -2042.552360 0.0356 MDMin: 20 11:34:33 -2042.556264 0.0341 MDMin: 21 11:34:33 -2042.560448 0.0323 MDMin: 22 11:34:33 -2042.563996 0.0560 MDMin: 23 11:34:33 -2042.565073 0.0996 MDMin: 24 11:34:34 -2042.569457 0.0300 MDMin: 25 11:34:34 -2042.571057 0.0294 MDMin: 26 11:34:34 -2042.573084 0.0293 MDMin: 27 11:34:34 -2042.575383 0.0290 MDMin: 28 11:34:35 -2042.577769 0.0576 MDMin: 29 11:34:35 -2042.579529 0.1127 MDMin: 30 11:34:35 -2042.580345 0.0295 MDMin: 31 11:34:35 -2042.581251 0.0298 MDMin: 32 11:34:36 -2042.582407 0.0303 MDMin: 33 11:34:36 -2042.583791 0.0309 MDMin: 34 11:34:36 -2042.585211 0.0529 MDMin: 35 11:34:36 -2042.586405 0.0979 MDMin: 36 11:34:37 -2042.587004 0.0455 MDMin: 37 11:34:37 -2042.587561 0.0328 MDMin: 38 11:34:37 -2042.588252 0.0331 MDMin: 39 11:34:37 -2042.589101 0.0336 MDMin: 40 11:34:38 -2042.590000 0.0514 MDMin: 41 11:34:38 -2042.590824 0.0785 MDMin: 42 11:34:38 -2042.591337 0.0731 MDMin: 43 11:34:38 -2042.591717 0.0372 MDMin: 44 11:34:39 -2042.592169 0.0384 MDMin: 45 11:34:39 -2042.592730 0.0400 MDMin: 46 11:34:39 -2042.593347 0.0517 MDMin: 47 11:34:39 -2042.593937 0.0804 MDMin: 48 11:34:39 -2042.594353 0.0907 MDMin: 49 11:34:40 -2042.594626 0.0461 MDMin: 50 11:34:40 -2042.594946 0.0473 MDMin: 51 11:34:40 -2042.595331 0.0486 MDMin: 52 11:34:40 -2042.595774 0.0520 MDMin: 53 11:34:41 -2042.596191 0.0799 MDMin: 54 11:34:41 -2042.596508 0.0934 MDMin: 55 11:34:41 -2042.596717 0.0520 MDMin: 56 11:34:41 -2042.596946 0.0521 MDMin: 57 11:34:42 -2042.597228 0.0519 MDMin: 58 11:34:42 -2042.597550 0.0511 MDMin: 59 11:34:42 -2042.597853 0.0902 MDMin: 60 11:34:42 -2042.598083 0.0851 MDMin: 61 11:34:43 -2042.598239 0.0540 MDMin: 62 11:34:43 -2042.598416 0.0553 MDMin: 63 11:34:43 -2042.598626 0.0581 MDMin: 64 11:34:43 -2042.598864 0.0583 MDMin: 65 11:34:43 -2042.599094 0.0952 MDMin: 66 11:34:44 -2042.599256 0.0851 MDMin: 67 11:34:44 -2042.599372 0.0598 MDMin: 68 11:34:44 -2042.599509 0.0625 MDMin: 69 11:34:44 -2042.599674 0.0660 MDMin: 70 11:34:45 -2042.599852 0.0701 MDMin: 71 11:34:45 -2042.600022 0.0933 MDMin: 72 11:34:45 -2042.600148 0.1010 MDMin: 73 11:34:45 -2042.600243 0.0792 MDMin: 74 11:34:46 -2042.600348 0.0814 MDMin: 75 11:34:46 -2042.600469 0.0837 MDMin: 76 11:34:46 -2042.600603 0.0855 MDMin: 77 11:34:46 -2042.600730 0.1077 MDMin: 78 11:34:47 -2042.600828 0.1164 MDMin: 79 11:34:47 -2042.600905 0.0842 MDMin: 80 11:34:47 -2042.600985 0.0891 MDMin: 81 11:34:47 -2042.601078 0.0975 MDMin: 82 11:34:48 -2042.601179 0.1064 MDMin: 83 11:34:48 -2042.601273 0.1413 MDMin: 84 11:34:48 -2042.601343 0.1172 MDMin: 85 11:34:48 -2042.601401 0.1161 MDMin: 86 11:34:49 -2042.601467 0.1190 MDMin: 87 11:34:49 -2042.601545 0.1141 MDMin: 88 11:34:49 -2042.601626 0.1159 MDMin: 89 11:34:49 -2042.601690 0.1284 MDMin: 90 11:34:49 -2042.601736 0.1051 MDMin: 91 11:34:50 -2042.601787 0.0938 MDMin: 92 11:34:50 -2042.601849 0.0918 MDMin: 93 11:34:50 -2042.601917 0.0800 MDMin: 94 11:34:50 -2042.601979 0.0962 MDMin: 95 11:34:51 -2042.602017 0.0628 MDMin: 96 11:34:51 -2042.602055 0.0623 MDMin: 97 11:34:51 -2042.602104 0.0516 MDMin: 98 11:34:51 -2042.602164 0.0504 MDMin: 99 11:34:52 -2042.602221 0.0878 MDMin: 100 11:34:52 -2042.602263 0.0763 MDMin: 101 11:34:52 -2042.602290 0.0371 MDMin: 102 11:34:52 -2042.602325 0.0347 MDMin: 103 11:34:53 -2042.602368 0.0379 MDMin: 104 11:34:53 -2042.602417 0.0542 MDMin: 105 11:34:53 -2042.602468 0.1088 MDMin: 106 11:34:53 -2042.602503 0.1051 MDMin: 107 11:34:53 -2042.602526 0.0483 MDMin: 108 11:34:54 -2042.602553 0.0401 MDMin: 109 11:34:54 -2042.602587 0.0439 MDMin: 110 11:34:54 -2042.602625 0.0595 MDMin: 111 11:34:54 -2042.602668 0.1211 MDMin: 112 11:34:55 -2042.602701 0.1539 MDMin: 113 11:34:55 -2042.602723 0.0917 MDMin: 114 11:34:55 -2042.602745 0.0605 MDMin: 115 11:34:55 -2042.602770 0.0646 MDMin: 116 11:34:55 -2042.602802 0.0827 MDMin: 117 11:34:56 -2042.602836 0.1399 MDMin: 118 11:34:56 -2042.602865 0.1917 MDMin: 119 11:34:56 -2042.602887 0.1546 MDMin: 120 11:34:56 -2042.602908 0.1038 MDMin: 121 11:34:57 -2042.602933 0.0974 MDMin: 122 11:34:57 -2042.602955 0.1223 MDMin: 123 11:34:57 -2042.602987 0.1707 MDMin: 124 11:34:57 -2042.603016 0.2322 MDMin: 125 11:34:58 -2042.603039 0.2039 MDMin: 126 11:34:58 -2042.603059 0.1583 MDMin: 127 11:34:58 -2042.603085 0.1351 MDMin: 128 11:34:58 -2042.603111 0.1651 MDMin: 129 11:34:58 -2042.603138 0.2026 MDMin: 130 11:34:59 -2042.603169 0.2551 MDMin: 131 11:34:59 -2042.603194 0.2001 MDMin: 132 11:34:59 -2042.603215 0.1574 MDMin: 133 11:34:59 -2042.603245 0.1581 MDMin: 134 11:35:00 -2042.603270 0.1700 MDMin: 135 11:35:00 -2042.603308 0.1937 MDMin: 136 11:35:00 -2042.603340 0.1915 MDMin: 137 11:35:00 -2042.603364 0.1497 MDMin: 138 11:35:01 -2042.603396 0.1275 MDMin: 139 11:35:01 -2042.603428 0.1328 MDMin: 140 11:35:01 -2042.603476 0.1310 MDMin: 141 11:35:01 -2042.603509 0.1175 MDMin: 142 11:35:02 -2042.603545 0.0848 MDMin: 143 11:35:02 -2042.603581 0.0899 MDMin: 144 11:35:02 -2042.603626 0.0680 MDMin: 145 11:35:02 -2042.603688 0.0964 MDMin: 146 11:35:02 -2042.603744 0.1331 MDMin: 147 11:35:03 -2042.603778 0.0718 MDMin: 148 11:35:03 -2042.603828 0.0542 MDMin: 149 11:35:03 -2042.603884 0.0570 MDMin: 150 11:35:03 -2042.603973 0.0859 MDMin: 151 11:35:04 -2042.604061 0.1168 MDMin: 152 11:35:04 -2042.604122 0.1129 MDMin: 153 11:35:04 -2042.604180 0.0520 MDMin: 154 11:35:04 -2042.604250 0.0525 MDMin: 155 11:35:04 -2042.604364 0.0519 MDMin: 156 11:35:05 -2042.604500 0.0909 MDMin: 157 11:35:05 -2042.604642 0.1312 MDMin: 158 11:35:05 -2042.604718 0.0728 MDMin: 159 11:35:05 -2042.604798 0.0473 MDMin: 160 11:35:06 -2042.604919 0.0469 MDMin: 161 11:35:06 -2042.605114 0.0542 MDMin: 162 11:35:06 -2042.605336 0.1105 MDMin: 163 11:35:06 -2042.605515 0.1262 MDMin: 164 11:35:06 -2042.605589 0.0420 MDMin: 165 11:35:07 -2042.605734 0.0411 MDMin: 166 11:35:07 -2042.605960 0.0401 MDMin: 167 11:35:07 -2042.606286 0.0553 MDMin: 168 11:35:07 -2042.606696 0.1373 MDMin: 169 11:35:08 -2042.606877 0.1380 MDMin: 170 11:35:08 -2042.606929 0.0761 MDMin: 171 11:35:08 -2042.607097 0.0539 MDMin: 172 11:35:08 -2042.607322 0.0791 MDMin: 173 11:35:08 -2042.607574 0.1093 MDMin: 174 11:35:09 -2042.607733 0.1009 MDMin: 175 11:35:09 -2042.607862 0.0489 MDMin: 176 11:35:09 -2042.608070 0.0797 MDMin: 177 11:35:09 -2042.608330 0.1737 MDMin: 178 11:35:10 -2042.608436 0.1962 MDMin: 179 11:35:10 -2042.608524 0.1718 MDMin: 180 11:35:10 -2042.608626 0.1435 MDMin: 181 11:35:10 -2042.608721 0.1060 MDMin: 182 11:35:10 -2042.608857 0.1424 MDMin: 183 11:35:11 -2042.608997 0.1790 MDMin: 184 11:35:11 -2042.609102 0.1919 MDMin: 185 11:35:11 -2042.609215 0.1611 MDMin: 186 11:35:11 -2042.609301 0.0457 MDMin: 187 11:35:12 -2042.609475 0.1204 MDMin: 188 11:35:12 -2042.609684 0.2172 MDMin: 189 11:35:12 -2042.609803 0.1798 MDMin: 190 11:35:12 -2042.609899 0.0733 MDMin: 191 11:35:12 -2042.610075 0.1181 MDMin: 192 11:35:13 -2042.610298 0.2061 MDMin: 193 11:35:13 -2042.610441 0.0879 MDMin: 194 11:35:13 -2042.610545 0.1982 MDMin: 195 11:35:13 -2042.610742 0.2123 MDMin: 196 11:35:14 -2042.610934 0.0748 MDMin: 197 11:35:14 -2042.611046 0.0498 MDMin: 198 11:35:14 -2042.611364 0.1336 MDMin: 199 11:35:14 -2042.611563 0.0495 MDMin: 200 11:35:14 -2042.611685 0.0337 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2042.601476 Iterations: 15 Function evaluations: 30 Formation Energy: 1.11320313837291 Migration Energy: 0.8730884882402279 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.79819025756683, 2.0066717301883727] [6, 0.7880893167532577, 1.7232380838795507] [7, 0.8730884882402279, 1.11320313837291] [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: [0.79819025756683, 0.7880893167532577] Fitting Results: (array([0.7742144 , 2.99698244]), 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: [0.7880893167532577, 0.8730884882402279] Fitting Results: (array([ 1.01765401, -49.58597336]), 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: [0.79819025756683, 0.7880893167532577, 0.8730884882402279] Fitting Results: (array([ 0.88334778, -12.26595626]), array([0.00229862]), 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: [2.0066717301883727, 1.7232380838795507] Fitting Results: (array([ 1.33390615, 84.09569726]), 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: [1.7232380838795507, 1.11320313837291] Fitting Results: (array([7.56633885e-02, 3.55876134e+02]), 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: [2.0066717301883727, 1.7232380838795507, 1.11320313837291] Fitting Results: (array([ 0.76983898, 162.983772 ]), array([0.06140633]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.017654008249563, 0.13430622406712422] Vacancy Formation Energy: [0.07566338853484374, 0.6941755879534149] 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" 1.017654008249563 "source-unit" "eV" "source-std-uncert-value" 0.13430622406712422 } "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" 5.723565325140958 "source-unit" "angstrom" } "host-b" { "source-value" 5.723565325140958 "source-unit" "angstrom" } "host-c" { "source-value" 5.723565325140958 "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" [ "Fr" ] } } { "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" 0.07566338853484374 "source-unit" "eV" "source-std-uncert-value" 0.6941755879534149 } "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" 5.723565325140958 "source-unit" "angstrom" } "host-b" { "source-value" 5.723565325140958 "source-unit" "angstrom" } "host-c" { "source-value" 5.723565325140958 "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" [ "Fr" ] } "reservoir-cohesive-potential-energy" { "source-value" -5.9695993223054895 "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" 5.723565325140958 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.723565325140958 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.723565325140958 "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" [ "Fr" ] } } ]