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: W EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000 bcc [3.165199816226959] 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 12:07:21 -2210.140935 1.9122 MDMin: 1 12:07:21 -2210.479989 0.9468 MDMin: 2 12:07:22 -2210.800053 0.4759 MDMin: 3 12:07:23 -2210.827344 0.5077 MDMin: 4 12:07:24 -2210.836034 0.1886 MDMin: 5 12:07:25 -2210.840750 0.3177 MDMin: 6 12:07:26 -2210.843014 0.1129 MDMin: 7 12:07:27 -2210.844485 0.1934 MDMin: 8 12:07:28 -2210.845141 0.0442 MDMin: 9 12:07:29 -2210.845770 0.0790 MDMin: 10 12:07:30 -2210.846036 0.0443 MDMin: 11 12:07:32 -2210.846172 0.0267 MDMin: 12 12:07:33 -2210.846372 0.0524 MDMin: 13 12:07:34 -2210.846512 0.1091 MDMin: 14 12:07:35 -2210.846566 0.0514 MDMin: 15 12:07:35 -2210.846603 0.0112 MDMin: 16 12:07:36 -2210.846686 0.0174 MDMin: 17 12:07:37 -2210.846771 0.0503 MDMin: 18 12:07:38 -2210.846797 0.0406 MDMin: 19 12:07:39 -2210.846811 0.0057 MDMin: 20 12:07:40 -2210.846840 0.0081 MDMin: 21 12:07:41 -2210.846874 0.0242 MDMin: 22 12:07:42 -2210.846886 0.0303 MDMin: 23 12:07:43 -2210.846891 0.0037 MDMin: 24 12:07:44 -2210.846901 0.0047 MDMin: 25 12:07:44 -2210.846913 0.0132 MDMin: 26 12:07:45 -2210.846917 0.0205 MDMin: 27 12:07:46 -2210.846919 0.0038 MDMin: 28 12:07:47 -2210.846922 0.0039 MDMin: 29 12:07:48 -2210.846926 0.0087 MDMin: 30 12:07:48 -2210.846927 0.0149 MDMin: 31 12:07:49 -2210.846928 0.0045 MDMin: 32 12:07:50 -2210.846928 0.0047 MDMin: 33 12:07:51 -2210.846929 0.0065 MDMin: 34 12:07:51 -2210.846929 0.0115 MDMin: 35 12:07:52 -2210.846928 0.0055 MDMin: 36 12:07:53 -2210.846928 0.0057 MDMin: 37 12:07:54 -2210.846928 0.0061 MDMin: 38 12:07:55 -2210.846927 0.0097 MDMin: 39 12:07:56 -2210.846927 0.0067 MDMin: 40 12:07:56 -2210.846926 0.0069 MDMin: 41 12:07:57 -2210.846925 0.0074 MDMin: 42 12:07:58 -2210.846924 0.0088 MDMin: 43 12:07:59 -2210.846923 0.0101 MDMin: 44 12:07:59 -2210.846923 0.0086 MDMin: 45 12:08:00 -2210.846922 0.0091 MDMin: 46 12:08:01 -2210.846921 0.0099 MDMin: 47 12:08:01 -2210.846920 0.0125 MDMin: 48 12:08:02 -2210.846919 0.0107 MDMin: 49 12:08:03 -2210.846919 0.0111 MDMin: 50 12:08:04 -2210.846917 0.0118 MDMin: 51 12:08:05 -2210.846916 0.0136 MDMin: 52 12:08:06 -2210.846916 0.0134 MDMin: 53 12:08:07 -2210.846915 0.0144 MDMin: 54 12:08:08 -2210.846914 0.0159 MDMin: 55 12:08:08 -2210.846913 0.0176 MDMin: 56 12:08:09 -2210.846912 0.0189 MDMin: 57 12:08:10 -2210.846912 0.0201 MDMin: 58 12:08:11 -2210.846911 0.0219 MDMin: 59 12:08:12 -2210.846909 0.0241 MDMin: 60 12:08:12 -2210.846909 0.0259 MDMin: 61 12:08:13 -2210.846908 0.0274 MDMin: 62 12:08:14 -2210.846907 0.0296 MDMin: 63 12:08:14 -2210.846906 0.0323 MDMin: 64 12:08:15 -2210.846905 0.0347 MDMin: 65 12:08:15 -2210.846904 0.0366 MDMin: 66 12:08:16 -2210.846903 0.0392 MDMin: 67 12:08:17 -2210.846902 0.0424 MDMin: 68 12:08:17 -2210.846901 0.0454 MDMin: 69 12:08:17 -2210.846900 0.0479 MDMin: 70 12:08:18 -2210.846899 0.0508 MDMin: 71 12:08:18 -2210.846897 0.0546 MDMin: 72 12:08:19 -2210.846896 0.0582 MDMin: 73 12:08:20 -2210.846895 0.0613 MDMin: 74 12:08:21 -2210.846894 0.0648 MDMin: 75 12:08:22 -2210.846893 0.0690 MDMin: 76 12:08:23 -2210.846891 0.0733 MDMin: 77 12:08:24 -2210.846890 0.0770 MDMin: 78 12:08:25 -2210.846889 0.0808 MDMin: 79 12:08:26 -2210.846888 0.0855 MDMin: 80 12:08:27 -2210.846886 0.0903 MDMin: 81 12:08:28 -2210.846885 0.0943 MDMin: 82 12:08:29 -2210.846884 0.0984 MDMin: 83 12:08:30 -2210.846882 0.1031 MDMin: 84 12:08:30 -2210.846880 0.1076 MDMin: 85 12:08:31 -2210.846879 0.1113 MDMin: 86 12:08:32 -2210.846878 0.1147 MDMin: 87 12:08:34 -2210.846876 0.1181 MDMin: 88 12:08:34 -2210.846874 0.1212 MDMin: 89 12:08:35 -2210.846873 0.1233 MDMin: 90 12:08:36 -2210.846871 0.1249 MDMin: 91 12:08:37 -2210.846869 0.1261 MDMin: 92 12:08:37 -2210.846867 0.1267 MDMin: 93 12:08:38 -2210.846865 0.1266 MDMin: 94 12:08:39 -2210.846864 0.1260 MDMin: 95 12:08:40 -2210.846862 0.1247 MDMin: 96 12:08:41 -2210.846859 0.1226 MDMin: 97 12:08:42 -2210.846858 0.1203 MDMin: 98 12:08:43 -2210.846856 0.1176 MDMin: 99 12:08:43 -2210.846853 0.1141 MDMin: 100 12:08:45 -2210.846851 0.1101 MDMin: 101 12:08:46 -2210.846849 0.1062 MDMin: 102 12:08:47 -2210.846847 0.1024 MDMin: 103 12:08:48 -2210.846845 0.0977 MDMin: 104 12:08:48 -2210.846842 0.0927 MDMin: 105 12:08:48 -2210.846840 0.0883 MDMin: 106 12:08:49 -2210.846837 0.0842 MDMin: 107 12:08:50 -2210.846835 0.0793 MDMin: 108 12:08:51 -2210.846832 0.0743 MDMin: 109 12:08:52 -2210.846830 0.0703 MDMin: 110 12:08:53 -2210.846827 0.0666 MDMin: 111 12:08:53 -2210.846824 0.0622 MDMin: 112 12:08:54 -2210.846821 0.0579 MDMin: 113 12:08:55 -2210.846819 0.0546 MDMin: 114 12:08:56 -2210.846816 0.0516 MDMin: 115 12:08:57 -2210.846813 0.0479 MDMin: 116 12:08:59 -2210.846810 0.0443 MDMin: 117 12:08:59 -2210.846807 0.0417 MDMin: 118 12:09:00 -2210.846804 0.0394 MDMin: 119 12:09:01 -2210.846801 0.0364 MDMin: 120 12:09:02 -2210.846797 0.0335 MDMin: 121 12:09:03 -2210.846794 0.0316 MDMin: 122 12:09:04 -2210.846792 0.0298 MDMin: 123 12:09:05 -2210.846788 0.0274 MDMin: 124 12:09:05 -2210.846783 0.0251 MDMin: 125 12:09:06 -2210.846781 0.0236 MDMin: 126 12:09:07 -2210.846778 0.0224 MDMin: 127 12:09:07 -2210.846773 0.0204 MDMin: 128 12:09:08 -2210.846769 0.0186 MDMin: 129 12:09:09 -2210.846766 0.0175 MDMin: 130 12:09:10 -2210.846763 0.0173 MDMin: 131 12:09:11 -2210.846758 0.0172 MDMin: 132 12:09:12 -2210.846752 0.0171 MDMin: 133 12:09:12 -2210.846749 0.0170 MDMin: 134 12:09:13 -2210.846747 0.0170 MDMin: 135 12:09:14 -2210.846741 0.0169 MDMin: 136 12:09:15 -2210.846732 0.0167 MDMin: 137 12:09:16 -2210.846728 0.0166 MDMin: 138 12:09:17 -2210.846726 0.0165 MDMin: 139 12:09:18 -2210.846720 0.0164 MDMin: 140 12:09:20 -2210.846711 0.0162 MDMin: 141 12:09:20 -2210.846704 0.0161 MDMin: 142 12:09:21 -2210.846702 0.0160 MDMin: 143 12:09:22 -2210.846698 0.0159 MDMin: 144 12:09:22 -2210.846690 0.0157 MDMin: 145 12:09:22 -2210.846683 0.0156 MDMin: 146 12:09:23 -2210.846680 0.0155 MDMin: 147 12:09:24 -2210.846677 0.0154 MDMin: 148 12:09:25 -2210.846670 0.0153 MDMin: 149 12:09:26 -2210.846659 0.0151 MDMin: 150 12:09:26 -2210.846653 0.0149 MDMin: 151 12:09:27 -2210.846650 0.0149 MDMin: 152 12:09:28 -2210.846644 0.0148 MDMin: 153 12:09:29 -2210.846635 0.0146 MDMin: 154 12:09:30 -2210.846628 0.0144 MDMin: 155 12:09:31 -2210.846625 0.0144 MDMin: 156 12:09:31 -2210.846621 0.0143 MDMin: 157 12:09:32 -2210.846613 0.0141 MDMin: 158 12:09:33 -2210.846475 0.0318 MDMin: 159 12:09:34 -2210.846404 0.0334 MDMin: 160 12:09:35 -2210.846282 0.0364 MDMin: 161 12:09:36 -2210.846179 0.0392 MDMin: 162 12:09:37 -2210.846124 0.0408 MDMin: 163 12:09:38 -2210.846071 0.0424 MDMin: 164 12:09:38 -2210.845972 0.0453 MDMin: 165 12:09:39 -2210.845865 0.0486 MDMin: 166 12:09:40 -2210.845807 0.0504 MDMin: 167 12:09:41 -2210.845767 0.0516 MDMin: 168 12:09:41 -2210.845682 0.0541 MDMin: 169 12:09:42 -2210.845572 0.0571 MDMin: 170 12:09:42 -2210.845510 0.0585 MDMin: 171 12:09:43 -2210.845476 0.0592 MDMin: 172 12:09:44 -2210.845407 0.0604 MDMin: 173 12:09:46 -2210.845308 0.0614 MDMin: 174 12:09:46 -2210.845248 0.0615 MDMin: 175 12:09:47 -2210.845217 0.0614 MDMin: 176 12:09:48 -2210.845167 0.0610 MDMin: 177 12:09:48 -2210.845093 0.0597 MDMin: 178 12:09:49 -2210.845043 0.0585 MDMin: 179 12:09:50 -2210.845014 0.0576 MDMin: 180 12:09:51 -2210.844976 0.0564 MDMin: 181 12:09:52 -2210.844919 0.0541 MDMin: 182 12:09:53 -2210.844873 0.0521 MDMin: 183 12:09:54 -2210.844845 0.0507 MDMin: 184 12:09:55 -2210.844815 0.0492 MDMin: 185 12:09:55 -2210.844768 0.0466 MDMin: 186 12:09:56 -2210.844723 0.0440 MDMin: 187 12:09:57 -2210.844695 0.0424 MDMin: 188 12:09:57 -2210.844670 0.0409 MDMin: 189 12:09:58 -2210.844630 0.0392 MDMin: 190 12:09:59 -2210.844587 0.0412 MDMin: 191 12:09:59 -2210.844559 0.0425 MDMin: 192 12:10:00 -2210.844538 0.0437 MDMin: 193 12:10:02 -2210.844504 0.0456 MDMin: 194 12:10:02 -2210.844464 0.0480 MDMin: 195 12:10:03 -2210.844438 0.0497 MDMin: 196 12:10:04 -2210.844419 0.0511 MDMin: 197 12:10:04 -2210.844390 0.0532 MDMin: 198 12:10:05 -2210.844355 0.0561 MDMin: 199 12:10:06 -2210.844330 0.0583 MDMin: 200 12:10:07 -2210.844312 0.0600 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2210.875424 Iterations: 14 Function evaluations: 28 Formation Energy: 3.4279721803941356 Migration Energy: 1.7964199869225013 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:10:09 -3829.942329 1.9125 MDMin: 1 12:10:10 -3830.281455 0.9464 MDMin: 2 12:10:10 -3830.601348 0.4770 MDMin: 3 12:10:11 -3830.628545 0.5084 MDMin: 4 12:10:12 -3830.637238 0.1887 MDMin: 5 12:10:12 -3830.641868 0.3197 MDMin: 6 12:10:13 -3830.644146 0.1133 MDMin: 7 12:10:13 -3830.645591 0.1989 MDMin: 8 12:10:14 -3830.646246 0.0409 MDMin: 9 12:10:15 -3830.646912 0.0656 MDMin: 10 12:10:16 -3830.647208 0.0414 MDMin: 11 12:10:17 -3830.647391 0.0347 MDMin: 12 12:10:18 -3830.647613 0.0614 MDMin: 13 12:10:19 -3830.647765 0.0960 MDMin: 14 12:10:20 -3830.647841 0.0466 MDMin: 15 12:10:20 -3830.647906 0.0215 MDMin: 16 12:10:21 -3830.648009 0.0331 MDMin: 17 12:10:23 -3830.648097 0.0537 MDMin: 18 12:10:24 -3830.648140 0.0308 MDMin: 19 12:10:24 -3830.648171 0.0068 MDMin: 20 12:10:25 -3830.648236 0.0143 MDMin: 21 12:10:26 -3830.648306 0.0386 MDMin: 22 12:10:27 -3830.648331 0.0302 MDMin: 23 12:10:27 -3830.648346 0.0048 MDMin: 24 12:10:28 -3830.648377 0.0063 MDMin: 25 12:10:29 -3830.648416 0.0184 MDMin: 26 12:10:30 -3830.648432 0.0224 MDMin: 27 12:10:31 -3830.648439 0.0043 MDMin: 28 12:10:33 -3830.648453 0.0042 MDMin: 29 12:10:33 -3830.648472 0.0100 MDMin: 30 12:10:34 -3830.648481 0.0145 MDMin: 31 12:10:35 -3830.648485 0.0040 MDMin: 32 12:10:36 -3830.648492 0.0040 MDMin: 33 12:10:36 -3830.648501 0.0068 MDMin: 34 12:10:37 -3830.648506 0.0103 MDMin: 35 12:10:38 -3830.648508 0.0044 MDMin: 36 12:10:39 -3830.648511 0.0045 MDMin: 37 12:10:40 -3830.648515 0.0048 MDMin: 38 12:10:41 -3830.648517 0.0075 MDMin: 39 12:10:42 -3830.648518 0.0051 MDMin: 40 12:10:42 -3830.648519 0.0053 MDMin: 41 12:10:43 -3830.648521 0.0056 MDMin: 42 12:10:44 -3830.648521 0.0059 MDMin: 43 12:10:45 -3830.648522 0.0061 MDMin: 44 12:10:45 -3830.648522 0.0062 MDMin: 45 12:10:46 -3830.648522 0.0066 MDMin: 46 12:10:47 -3830.648522 0.0070 MDMin: 47 12:10:47 -3830.648522 0.0072 MDMin: 48 12:10:48 -3830.648522 0.0074 MDMin: 49 12:10:48 -3830.648522 0.0078 MDMin: 50 12:10:49 -3830.648521 0.0084 MDMin: 51 12:10:50 -3830.648521 0.0091 MDMin: 52 12:10:51 -3830.648520 0.0095 MDMin: 53 12:10:51 -3830.648520 0.0103 MDMin: 54 12:10:52 -3830.648519 0.0116 MDMin: 55 12:10:53 -3830.648518 0.0126 MDMin: 56 12:10:54 -3830.648518 0.0133 MDMin: 57 12:10:55 -3830.648517 0.0142 MDMin: 58 12:10:55 -3830.648517 0.0158 MDMin: 59 12:10:56 -3830.648516 0.0173 MDMin: 60 12:10:57 -3830.648515 0.0184 MDMin: 61 12:10:58 -3830.648514 0.0195 MDMin: 62 12:10:58 -3830.648514 0.0214 MDMin: 63 12:10:59 -3830.648513 0.0236 MDMin: 64 12:11:00 -3830.648512 0.0252 MDMin: 65 12:11:01 -3830.648511 0.0267 MDMin: 66 12:11:02 -3830.648510 0.0289 MDMin: 67 12:11:03 -3830.648509 0.0317 MDMin: 68 12:11:03 -3830.648508 0.0340 MDMin: 69 12:11:05 -3830.648508 0.0359 MDMin: 70 12:11:05 -3830.648507 0.0386 MDMin: 71 12:11:05 -3830.648506 0.0420 MDMin: 72 12:11:06 -3830.648505 0.0450 MDMin: 73 12:11:06 -3830.648504 0.0475 MDMin: 74 12:11:07 -3830.648503 0.0507 MDMin: 75 12:11:09 -3830.648502 0.0548 MDMin: 76 12:11:10 -3830.648501 0.0585 MDMin: 77 12:11:11 -3830.648500 0.0617 MDMin: 78 12:11:12 -3830.648499 0.0654 MDMin: 79 12:11:13 -3830.648498 0.0701 MDMin: 80 12:11:14 -3830.648496 0.0746 MDMin: 81 12:11:15 -3830.648495 0.0784 MDMin: 82 12:11:16 -3830.648494 0.0826 MDMin: 83 12:11:17 -3830.648493 0.0877 MDMin: 84 12:11:18 -3830.648492 0.0927 MDMin: 85 12:11:19 -3830.648491 0.0970 MDMin: 86 12:11:20 -3830.648489 0.1012 MDMin: 87 12:11:21 -3830.648488 0.1061 MDMin: 88 12:11:22 -3830.648487 0.1108 MDMin: 89 12:11:23 -3830.648485 0.1144 MDMin: 90 12:11:24 -3830.648484 0.1177 MDMin: 91 12:11:24 -3830.648483 0.1210 MDMin: 92 12:11:25 -3830.648481 0.1238 MDMin: 93 12:11:26 -3830.648480 0.1257 MDMin: 94 12:11:27 -3830.648478 0.1270 MDMin: 95 12:11:27 -3830.648477 0.1278 MDMin: 96 12:11:28 -3830.648475 0.1279 MDMin: 97 12:11:28 -3830.648473 0.1274 MDMin: 98 12:11:28 -3830.648472 0.1263 MDMin: 99 12:11:29 -3830.648470 0.1244 MDMin: 100 12:11:29 -3830.648468 0.1217 MDMin: 101 12:11:31 -3830.648466 0.1190 MDMin: 102 12:11:31 -3830.648465 0.1160 MDMin: 103 12:11:33 -3830.648463 0.1120 MDMin: 104 12:11:34 -3830.648461 0.1075 MDMin: 105 12:11:34 -3830.648459 0.1034 MDMin: 106 12:11:34 -3830.648457 0.0994 MDMin: 107 12:11:34 -3830.648455 0.0945 MDMin: 108 12:11:35 -3830.648452 0.0892 MDMin: 109 12:11:35 -3830.648450 0.0848 MDMin: 110 12:11:37 -3830.648448 0.0808 MDMin: 111 12:11:38 -3830.648446 0.0758 MDMin: 112 12:11:39 -3830.648443 0.0707 MDMin: 113 12:11:40 -3830.648441 0.0669 MDMin: 114 12:11:41 -3830.648439 0.0634 MDMin: 115 12:11:41 -3830.648436 0.0590 MDMin: 116 12:11:42 -3830.648434 0.0547 MDMin: 117 12:11:43 -3830.648431 0.0517 MDMin: 118 12:11:43 -3830.648429 0.0489 MDMin: 119 12:11:43 -3830.648426 0.0453 MDMin: 120 12:11:43 -3830.648423 0.0417 MDMin: 121 12:11:44 -3830.648420 0.0394 MDMin: 122 12:11:45 -3830.648418 0.0373 MDMin: 123 12:11:46 -3830.648415 0.0343 MDMin: 124 12:11:46 -3830.648411 0.0314 MDMin: 125 12:11:47 -3830.648409 0.0296 MDMin: 126 12:11:48 -3830.648406 0.0281 MDMin: 127 12:11:49 -3830.648402 0.0257 MDMin: 128 12:11:50 -3830.648398 0.0233 MDMin: 129 12:11:51 -3830.648395 0.0220 MDMin: 130 12:11:52 -3830.648393 0.0210 MDMin: 131 12:11:53 -3830.648389 0.0190 MDMin: 132 12:11:54 -3830.648383 0.0170 MDMin: 133 12:11:54 -3830.648380 0.0170 MDMin: 134 12:11:55 -3830.648378 0.0170 MDMin: 135 12:11:55 -3830.648373 0.0169 MDMin: 136 12:11:56 -3830.648364 0.0167 MDMin: 137 12:11:57 -3830.648359 0.0166 MDMin: 138 12:11:58 -3830.648357 0.0166 MDMin: 139 12:11:58 -3830.648353 0.0165 MDMin: 140 12:11:59 -3830.648345 0.0163 MDMin: 141 12:11:59 -3830.648339 0.0162 MDMin: 142 12:12:00 -3830.648337 0.0162 MDMin: 143 12:12:01 -3830.648334 0.0161 MDMin: 144 12:12:02 -3830.648328 0.0160 MDMin: 145 12:12:03 -3830.648318 0.0157 MDMin: 146 12:12:03 -3830.648313 0.0156 MDMin: 147 12:12:04 -3830.648311 0.0156 MDMin: 148 12:12:05 -3830.648305 0.0155 MDMin: 149 12:12:06 -3830.648296 0.0153 MDMin: 150 12:12:07 -3830.648290 0.0151 MDMin: 151 12:12:07 -3830.648287 0.0151 MDMin: 152 12:12:08 -3830.648283 0.0150 MDMin: 153 12:12:09 -3830.648276 0.0148 MDMin: 154 12:12:10 -3830.648268 0.0147 MDMin: 155 12:12:11 -3830.648264 0.0146 MDMin: 156 12:12:12 -3830.648261 0.0145 MDMin: 157 12:12:12 -3830.648254 0.0144 MDMin: 158 12:12:13 -3830.648076 0.0355 MDMin: 159 12:12:14 -3830.647991 0.0374 MDMin: 160 12:12:15 -3830.647841 0.0410 MDMin: 161 12:12:16 -3830.647720 0.0442 MDMin: 162 12:12:17 -3830.647667 0.0457 MDMin: 163 12:12:18 -3830.647623 0.0469 MDMin: 164 12:12:19 -3830.647514 0.0499 MDMin: 165 12:12:20 -3830.647361 0.0540 MDMin: 166 12:12:21 -3830.647276 0.0562 MDMin: 167 12:12:21 -3830.647239 0.0571 MDMin: 168 12:12:22 -3830.647175 0.0585 MDMin: 169 12:12:23 -3830.647071 0.0603 MDMin: 170 12:12:24 -3830.646994 0.0612 MDMin: 171 12:12:25 -3830.646956 0.0615 MDMin: 172 12:12:26 -3830.646916 0.0617 MDMin: 173 12:12:27 -3830.646840 0.0615 MDMin: 174 12:12:27 -3830.646765 0.0608 MDMin: 175 12:12:28 -3830.646725 0.0601 MDMin: 176 12:12:28 -3830.646697 0.0596 MDMin: 177 12:12:28 -3830.646633 0.0580 MDMin: 178 12:12:29 -3830.646549 0.0553 MDMin: 179 12:12:30 -3830.646506 0.0536 MDMin: 180 12:12:31 -3830.646482 0.0526 MDMin: 181 12:12:32 -3830.646431 0.0503 MDMin: 182 12:12:33 -3830.646358 0.0466 MDMin: 183 12:12:34 -3830.646314 0.0443 MDMin: 184 12:12:35 -3830.646291 0.0430 MDMin: 185 12:12:35 -3830.646257 0.0411 MDMin: 186 12:12:36 -3830.646204 0.0381 MDMin: 187 12:12:37 -3830.646161 0.0408 MDMin: 188 12:12:38 -3830.646137 0.0385 MDMin: 189 12:12:38 -3830.646113 0.0396 MDMin: 190 12:12:39 -3830.646071 0.0416 MDMin: 191 12:12:40 -3830.646028 0.0439 MDMin: 192 12:12:41 -3830.646003 0.0453 MDMin: 193 12:12:42 -3830.645984 0.0465 MDMin: 194 12:12:43 -3830.645949 0.0487 MDMin: 195 12:12:43 -3830.645908 0.0517 MDMin: 196 12:12:44 -3830.645883 0.0536 MDMin: 197 12:12:44 -3830.645867 0.0551 MDMin: 198 12:12:45 -3830.645838 0.0576 MDMin: 199 12:12:46 -3830.645802 0.0612 MDMin: 200 12:12:46 -3830.645778 0.0638 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3830.647903 Iterations: 16 Function evaluations: 32 Formation Energy: 3.4275149524141852 Migration Energy: 1.824264262734232 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:12:48 -6090.542150 1.9136 MDMin: 1 12:12:49 -6090.881540 0.9467 MDMin: 2 12:12:50 -6091.201474 0.4781 MDMin: 3 12:12:50 -6091.228780 0.5071 MDMin: 4 12:12:51 -6091.237404 0.1880 MDMin: 5 12:12:52 -6091.241989 0.3200 MDMin: 6 12:12:53 -6091.244241 0.1132 MDMin: 7 12:12:54 -6091.245640 0.2009 MDMin: 8 12:12:55 -6091.246269 0.0431 MDMin: 9 12:12:56 -6091.246917 0.0778 MDMin: 10 12:12:57 -6091.247202 0.0350 MDMin: 11 12:12:58 -6091.247426 0.0431 MDMin: 12 12:12:58 -6091.247646 0.0737 MDMin: 13 12:12:59 -6091.247773 0.0750 MDMin: 14 12:13:00 -6091.247852 0.0313 MDMin: 15 12:13:01 -6091.247950 0.0323 MDMin: 16 12:13:02 -6091.248059 0.0493 MDMin: 17 12:13:02 -6091.248129 0.0432 MDMin: 18 12:13:03 -6091.248176 0.0189 MDMin: 19 12:13:04 -6091.248244 0.0214 MDMin: 20 12:13:05 -6091.248319 0.0396 MDMin: 21 12:13:06 -6091.248362 0.0323 MDMin: 22 12:13:07 -6091.248390 0.0102 MDMin: 23 12:13:08 -6091.248440 0.0141 MDMin: 24 12:13:08 -6091.248496 0.0335 MDMin: 25 12:13:09 -6091.248523 0.0272 MDMin: 26 12:13:10 -6091.248539 0.0046 MDMin: 27 12:13:11 -6091.248576 0.0055 MDMin: 28 12:13:12 -6091.248625 0.0219 MDMin: 29 12:13:12 -6091.248648 0.0335 MDMin: 30 12:13:13 -6091.248656 0.0044 MDMin: 31 12:13:14 -6091.248673 0.0044 MDMin: 32 12:13:14 -6091.248699 0.0140 MDMin: 33 12:13:15 -6091.248714 0.0242 MDMin: 34 12:13:16 -6091.248720 0.0055 MDMin: 35 12:13:16 -6091.248727 0.0046 MDMin: 36 12:13:17 -6091.248741 0.0089 MDMin: 37 12:13:18 -6091.248752 0.0181 MDMin: 38 12:13:18 -6091.248757 0.0085 MDMin: 39 12:13:19 -6091.248760 0.0053 MDMin: 40 12:13:20 -6091.248769 0.0055 MDMin: 41 12:13:20 -6091.248780 0.0095 MDMin: 42 12:13:21 -6091.248786 0.0199 MDMin: 43 12:13:22 -6091.248788 0.0064 MDMin: 44 12:13:23 -6091.248791 0.0066 MDMin: 45 12:13:23 -6091.248796 0.0071 MDMin: 46 12:13:24 -6091.248800 0.0140 MDMin: 47 12:13:25 -6091.248802 0.0086 MDMin: 48 12:13:25 -6091.248803 0.0083 MDMin: 49 12:13:26 -6091.248806 0.0091 MDMin: 50 12:13:27 -6091.248810 0.0105 MDMin: 51 12:13:28 -6091.248812 0.0186 MDMin: 52 12:13:29 -6091.248813 0.0123 MDMin: 53 12:13:30 -6091.248814 0.0127 MDMin: 54 12:13:31 -6091.248815 0.0140 MDMin: 55 12:13:32 -6091.248817 0.0165 MDMin: 56 12:13:33 -6091.248819 0.0219 MDMin: 57 12:13:34 -6091.248819 0.0203 MDMin: 58 12:13:35 -6091.248819 0.0211 MDMin: 59 12:13:35 -6091.248820 0.0233 MDMin: 60 12:13:35 -6091.248821 0.0273 MDMin: 61 12:13:36 -6091.248821 0.0311 MDMin: 62 12:13:37 -6091.248821 0.0328 MDMin: 63 12:13:39 -6091.248821 0.0340 MDMin: 64 12:13:40 -6091.248821 0.0377 MDMin: 65 12:13:40 -6091.248821 0.0442 MDMin: 66 12:13:41 -6091.248821 0.0508 MDMin: 67 12:13:42 -6091.248821 0.0535 MDMin: 68 12:13:43 -6091.248821 0.0554 MDMin: 69 12:13:44 -6091.248821 0.0608 MDMin: 70 12:13:44 -6091.248820 0.0701 MDMin: 71 12:13:45 -6091.248819 0.0786 MDMin: 72 12:13:46 -6091.248819 0.0820 MDMin: 73 12:13:47 -6091.248819 0.0845 MDMin: 74 12:13:48 -6091.248818 0.0917 MDMin: 75 12:13:49 -6091.248817 0.1031 MDMin: 76 12:13:49 -6091.248816 0.1123 MDMin: 77 12:13:51 -6091.248815 0.1154 MDMin: 78 12:13:52 -6091.248815 0.1174 MDMin: 79 12:13:52 -6091.248814 0.1224 MDMin: 80 12:13:53 -6091.248812 0.1276 MDMin: 81 12:13:53 -6091.248810 0.1291 MDMin: 82 12:13:54 -6091.248809 0.1289 MDMin: 83 12:13:55 -6091.248808 0.1286 MDMin: 84 12:13:56 -6091.248807 0.1264 MDMin: 85 12:13:57 -6091.248804 0.1196 MDMin: 86 12:13:58 -6091.248801 0.1116 MDMin: 87 12:13:58 -6091.248800 0.1088 MDMin: 88 12:13:59 -6091.248799 0.1064 MDMin: 89 12:14:00 -6091.248797 0.0990 MDMin: 90 12:14:01 -6091.248793 0.0858 MDMin: 91 12:14:02 -6091.248790 0.0758 MDMin: 92 12:14:03 -6091.248789 0.0729 MDMin: 93 12:14:04 -6091.248788 0.0705 MDMin: 94 12:14:04 -6091.248785 0.0636 MDMin: 95 12:14:05 -6091.248780 0.0528 MDMin: 96 12:14:06 -6091.248775 0.0517 MDMin: 97 12:14:07 -6091.248774 0.0434 MDMin: 98 12:14:07 -6091.248772 0.0418 MDMin: 99 12:14:08 -6091.248769 0.0374 MDMin: 100 12:14:08 -6091.248762 0.0306 MDMin: 101 12:14:09 -6091.248757 0.0371 MDMin: 102 12:14:09 -6091.248755 0.0252 MDMin: 103 12:14:10 -6091.248754 0.0243 MDMin: 104 12:14:10 -6091.248749 0.0216 MDMin: 105 12:14:11 -6091.248742 0.0176 MDMin: 106 12:14:12 -6091.248735 0.0265 MDMin: 107 12:14:12 -6091.248733 0.0169 MDMin: 108 12:14:12 -6091.248731 0.0168 MDMin: 109 12:14:13 -6091.248726 0.0168 MDMin: 110 12:14:13 -6091.248717 0.0166 MDMin: 111 12:14:14 -6091.248710 0.0179 MDMin: 112 12:14:14 -6091.248708 0.0164 MDMin: 113 12:14:15 -6091.248706 0.0163 MDMin: 114 12:14:16 -6091.248700 0.0162 MDMin: 115 12:14:16 -6091.248690 0.0160 MDMin: 116 12:14:17 -6091.248681 0.0158 MDMin: 117 12:14:17 -6091.248679 0.0157 MDMin: 118 12:14:18 -6091.248676 0.0156 MDMin: 119 12:14:18 -6091.248670 0.0155 MDMin: 120 12:14:19 -6091.248660 0.0153 MDMin: 121 12:14:19 -6091.248652 0.0151 MDMin: 122 12:14:20 -6091.248649 0.0150 MDMin: 123 12:14:21 -6091.248646 0.0150 MDMin: 124 12:14:22 -6091.248639 0.0148 MDMin: 125 12:14:22 -6091.248628 0.0146 MDMin: 126 12:14:23 -6091.248500 0.0410 MDMin: 127 12:14:23 -6091.248432 0.0424 MDMin: 128 12:14:24 -6091.248318 0.0450 MDMin: 129 12:14:24 -6091.248207 0.0475 MDMin: 130 12:14:25 -6091.248139 0.0491 MDMin: 131 12:14:25 -6091.248081 0.0505 MDMin: 132 12:14:26 -6091.247980 0.0529 MDMin: 133 12:14:26 -6091.247871 0.0553 MDMin: 134 12:14:27 -6091.247805 0.0567 MDMin: 135 12:14:28 -6091.247757 0.0576 MDMin: 136 12:14:28 -6091.247669 0.0591 MDMin: 137 12:14:29 -6091.247562 0.0606 MDMin: 138 12:14:29 -6091.247498 0.0612 MDMin: 139 12:14:30 -6091.247458 0.0614 MDMin: 140 12:14:30 -6091.247381 0.0616 MDMin: 141 12:14:31 -6091.247277 0.0611 MDMin: 142 12:14:31 -6091.247217 0.0604 MDMin: 143 12:14:32 -6091.247183 0.0599 MDMin: 144 12:14:32 -6091.247116 0.0585 MDMin: 145 12:14:33 -6091.247023 0.0561 MDMin: 146 12:14:34 -6091.246967 0.0543 MDMin: 147 12:14:34 -6091.246937 0.0533 MDMin: 148 12:14:34 -6091.246884 0.0513 MDMin: 149 12:14:35 -6091.246809 0.0482 MDMin: 150 12:14:35 -6091.246760 0.0460 MDMin: 151 12:14:36 -6091.246731 0.0447 MDMin: 152 12:14:36 -6091.246691 0.0428 MDMin: 153 12:14:37 -6091.246632 0.0399 MDMin: 154 12:14:37 -6091.246587 0.0376 MDMin: 155 12:14:38 -6091.246559 0.0362 MDMin: 156 12:14:38 -6091.246527 0.0346 MDMin: 157 12:14:38 -6091.246479 0.0329 MDMin: 158 12:14:39 -6091.246436 0.0345 MDMin: 159 12:14:39 -6091.246408 0.0355 MDMin: 160 12:14:40 -6091.246382 0.0366 MDMin: 161 12:14:40 -6091.246342 0.0383 MDMin: 162 12:14:40 -6091.246301 0.0402 MDMin: 163 12:14:41 -6091.246274 0.0415 MDMin: 164 12:14:41 -6091.246252 0.0428 MDMin: 165 12:14:42 -6091.246218 0.0447 MDMin: 166 12:14:42 -6091.246180 0.0471 MDMin: 167 12:14:43 -6091.246154 0.0488 MDMin: 168 12:14:43 -6091.246135 0.0503 MDMin: 169 12:14:43 -6091.246106 0.0526 MDMin: 170 12:14:44 -6091.246072 0.0555 MDMin: 171 12:14:44 -6091.246048 0.0578 MDMin: 172 12:14:45 -6091.246030 0.0596 MDMin: 173 12:14:45 -6091.246005 0.0622 MDMin: 174 12:14:46 -6091.245975 0.0657 MDMin: 175 12:14:46 -6091.245953 0.0686 MDMin: 176 12:14:46 -6091.245936 0.0709 MDMin: 177 12:14:47 -6091.245915 0.0739 MDMin: 178 12:14:47 -6091.245889 0.0779 MDMin: 179 12:14:48 -6091.245868 0.0814 MDMin: 180 12:14:48 -6091.245853 0.0840 MDMin: 181 12:14:48 -6091.245835 0.0873 MDMin: 182 12:14:48 -6091.245812 0.0913 MDMin: 183 12:14:49 -6091.245793 0.0948 MDMin: 184 12:14:49 -6091.245779 0.0975 MDMin: 185 12:14:49 -6091.245763 0.1003 MDMin: 186 12:14:50 -6091.245743 0.1037 MDMin: 187 12:14:50 -6091.245726 0.1064 MDMin: 188 12:14:51 -6091.245713 0.1084 MDMin: 189 12:14:51 -6091.245699 0.1102 MDMin: 190 12:14:51 -6091.245682 0.1121 MDMin: 191 12:14:51 -6091.245666 0.1134 MDMin: 192 12:14:51 -6091.245654 0.1140 MDMin: 193 12:14:51 -6091.245641 0.1143 MDMin: 194 12:14:51 -6091.245626 0.1140 MDMin: 195 12:14:52 -6091.245612 0.1132 MDMin: 196 12:14:52 -6091.245601 0.1121 MDMin: 197 12:14:52 -6091.245590 0.1107 MDMin: 198 12:14:52 -6091.245576 0.1083 MDMin: 199 12:14:52 -6091.245563 0.1054 MDMin: 200 12:14:52 -6091.245554 0.1029 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 6091.276473 Iterations: 15 Function evaluations: 30 Formation Energy: 3.4273681551721893 Migration Energy: 1.7956536131314351 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.7964199869225013, 3.4279721803941356] [6, 1.824264262734232, 3.4275149524141852] [7, 1.7956536131314351, 3.4273681551721893] [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: [1.7964199869225013, 1.824264262734232] Fitting Results: (array([ 1.86251189, -8.26148843]), 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: [1.824264262734232, 1.7956536131314351] Fitting Results: (array([ 1.74699298, 16.69059691]), 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: [1.7964199869225013, 1.824264262734232, 1.7956536131314351] Fitting Results: (array([ 1.81072505, -1.01879651]), array([0.0005176]), 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: [3.4279721803941356, 3.4275149524141852] Fitting Results: (array([3.42688689, 0.13566105]), 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: [3.4275149524141852, 3.4273681551721893] Fitting Results: (array([3.42711848, 0.08563712]), 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: [3.4279721803941356, 3.4275149524141852, 3.4273681551721893] Fitting Results: (array([3.42699071, 0.1211409 ]), array([2.08033064e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.7469929807361269, 0.06373206514119922] Vacancy Formation Energy: [3.427118484272418, 0.0001277700178521357] 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" 1.7469929807361269 "source-unit" "eV" "source-std-uncert-value" 0.06373206514119922 } "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" 3.165199816226959 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199816226959 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199816226959 "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" [ "W" ] } } { "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" 3.427118484272418 "source-unit" "eV" "source-std-uncert-value" 0.0001277700178521357 } "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" 3.165199816226959 "source-unit" "angstrom" } "host-b" { "source-value" 3.165199816226959 "source-unit" "angstrom" } "host-c" { "source-value" 3.165199816226959 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.799998525105448 "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" 3.165199816226959 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.165199816226959 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.165199816226959 "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" [ "W" ] } } ]