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 LennardJones612_UniversalShifted__MO_959249795837_002 bcc [5.72356538475] 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 03:09:58 -739.124472 1.7825 MDMin: 1 03:09:58 -739.463073 1.3046 MDMin: 2 03:09:59 -739.920012 0.3526 MDMin: 3 03:09:59 -740.125948 0.2196 MDMin: 4 03:09:59 -740.239638 0.1646 MDMin: 5 03:09:59 -740.294514 0.1937 MDMin: 6 03:09:59 -740.314829 0.0964 MDMin: 7 03:10:00 -740.334497 0.0821 MDMin: 8 03:10:00 -740.355186 0.0694 MDMin: 9 03:10:00 -740.374744 0.0582 MDMin: 10 03:10:00 -740.388937 0.0827 MDMin: 11 03:10:00 -740.393900 0.0741 MDMin: 12 03:10:00 -740.395229 0.0502 MDMin: 13 03:10:01 -740.397523 0.0493 MDMin: 14 03:10:01 -740.400258 0.0483 MDMin: 15 03:10:01 -740.403289 0.0473 MDMin: 16 03:10:01 -740.406318 0.0461 MDMin: 17 03:10:01 -740.408784 0.0452 MDMin: 18 03:10:02 -740.410270 0.0764 MDMin: 19 03:10:02 -740.410940 0.0444 MDMin: 20 03:10:02 -740.411482 0.0445 MDMin: 21 03:10:02 -740.412115 0.0444 MDMin: 22 03:10:03 -740.412769 0.0452 MDMin: 23 03:10:03 -740.413370 0.0470 MDMin: 24 03:10:03 -740.413737 0.0687 MDMin: 25 03:10:03 -740.413892 0.0494 MDMin: 26 03:10:03 -740.414075 0.0507 MDMin: 27 03:10:04 -740.414282 0.0525 MDMin: 28 03:10:04 -740.414522 0.0549 MDMin: 29 03:10:04 -740.414718 0.0576 MDMin: 30 03:10:04 -740.414869 0.0737 MDMin: 31 03:10:05 -740.414931 0.0607 MDMin: 32 03:10:05 -740.414995 0.0618 MDMin: 33 03:10:05 -740.415084 0.0631 MDMin: 34 03:10:05 -740.415166 0.0642 MDMin: 35 03:10:05 -740.415259 0.0713 MDMin: 36 03:10:06 -740.415308 0.0837 MDMin: 37 03:10:06 -740.415338 0.0897 MDMin: 38 03:10:06 -740.415372 0.0972 MDMin: 39 03:10:06 -740.415406 0.1060 MDMin: 40 03:10:06 -740.415446 0.1147 MDMin: 41 03:10:07 -740.415487 0.1180 MDMin: 42 03:10:07 -740.415507 0.1188 MDMin: 43 03:10:07 -740.415520 0.1166 MDMin: 44 03:10:07 -740.415536 0.1139 MDMin: 45 03:10:08 -740.415553 0.1072 MDMin: 46 03:10:08 -740.415581 0.0962 MDMin: 47 03:10:08 -740.415600 0.0777 MDMin: 48 03:10:08 -740.415619 0.0649 MDMin: 49 03:10:08 -740.415638 0.0572 MDMin: 50 03:10:09 -740.415643 0.0564 MDMin: 51 03:10:09 -740.415649 0.0510 MDMin: 52 03:10:09 -740.415660 0.0464 MDMin: 53 03:10:09 -740.415669 0.0388 MDMin: 54 03:10:09 -740.415680 0.0368 MDMin: 55 03:10:10 -740.415692 0.0501 MDMin: 56 03:10:10 -740.415696 0.0484 MDMin: 57 03:10:10 -740.415699 0.0433 MDMin: 58 03:10:10 -740.415704 0.0460 MDMin: 59 03:10:11 -740.415709 0.0499 MDMin: 60 03:10:11 -740.415714 0.0552 MDMin: 61 03:10:11 -740.415722 0.0619 MDMin: 62 03:10:11 -740.415728 0.0697 MDMin: 63 03:10:11 -740.415733 0.0900 MDMin: 64 03:10:12 -740.415737 0.0802 MDMin: 65 03:10:12 -740.415740 0.0854 MDMin: 66 03:10:12 -740.415742 0.0980 MDMin: 67 03:10:12 -740.415746 0.1188 MDMin: 68 03:10:12 -740.415751 0.1425 MDMin: 69 03:10:13 -740.415755 0.1665 MDMin: 70 03:10:13 -740.415758 0.1783 MDMin: 71 03:10:13 -740.415761 0.1891 MDMin: 72 03:10:13 -740.415764 0.1956 MDMin: 73 03:10:14 -740.415766 0.2027 MDMin: 74 03:10:14 -740.415769 0.1984 MDMin: 75 03:10:14 -740.415774 0.1950 MDMin: 76 03:10:14 -740.415776 0.1800 MDMin: 77 03:10:15 -740.415778 0.1758 MDMin: 78 03:10:15 -740.415780 0.1601 MDMin: 79 03:10:15 -740.415783 0.1446 MDMin: 80 03:10:15 -740.415786 0.1168 MDMin: 81 03:10:16 -740.415788 0.1087 MDMin: 82 03:10:16 -740.415790 0.0972 MDMin: 83 03:10:16 -740.415792 0.0863 MDMin: 84 03:10:16 -740.415795 0.0721 MDMin: 85 03:10:17 -740.415797 0.0550 MDMin: 86 03:10:17 -740.415801 0.0419 MDMin: 87 03:10:17 -740.415806 0.0522 MDMin: 88 03:10:17 -740.415808 0.0318 MDMin: 89 03:10:18 -740.415810 0.0321 MDMin: 90 03:10:18 -740.415812 0.0322 MDMin: 91 03:10:18 -740.415814 0.0319 MDMin: 92 03:10:18 -740.415817 0.0313 MDMin: 93 03:10:19 -740.415821 0.0422 MDMin: 94 03:10:19 -740.415823 0.0295 MDMin: 95 03:10:19 -740.415824 0.0290 MDMin: 96 03:10:19 -740.415826 0.0281 MDMin: 97 03:10:20 -740.415829 0.0271 MDMin: 98 03:10:20 -740.415831 0.0256 MDMin: 99 03:10:20 -740.415834 0.0472 MDMin: 100 03:10:20 -740.415836 0.0249 MDMin: 101 03:10:21 -740.415837 0.0249 MDMin: 102 03:10:21 -740.415839 0.0240 MDMin: 103 03:10:21 -740.415841 0.0254 MDMin: 104 03:10:21 -740.415843 0.0252 MDMin: 105 03:10:22 -740.415848 0.0455 MDMin: 106 03:10:22 -740.415849 0.0251 MDMin: 107 03:10:22 -740.415850 0.0254 MDMin: 108 03:10:22 -740.415852 0.0246 MDMin: 109 03:10:23 -740.415855 0.0259 MDMin: 110 03:10:23 -740.415857 0.0249 MDMin: 111 03:10:23 -740.415860 0.0502 MDMin: 112 03:10:23 -740.415861 0.0263 MDMin: 113 03:10:24 -740.415863 0.0285 MDMin: 114 03:10:24 -740.415864 0.0255 MDMin: 115 03:10:24 -740.415865 0.0237 MDMin: 116 03:10:24 -740.415868 0.0258 MDMin: 117 03:10:25 -740.415869 0.0541 MDMin: 118 03:10:25 -740.415870 0.0241 MDMin: 119 03:10:25 -740.415871 0.0251 MDMin: 120 03:10:25 -740.415874 0.0433 MDMin: 121 03:10:26 -740.415875 0.0834 MDMin: 122 03:10:26 -740.415876 0.0282 MDMin: 123 03:10:26 -740.415876 0.0248 MDMin: 124 03:10:26 -740.415878 0.0334 MDMin: 125 03:10:27 -740.415879 0.0792 MDMin: 126 03:10:27 -740.415879 0.0686 MDMin: 127 03:10:27 -740.415880 0.0389 MDMin: 128 03:10:27 -740.415881 0.0287 MDMin: 129 03:10:28 -740.415882 0.0400 MDMin: 130 03:10:28 -740.415883 0.0709 MDMin: 131 03:10:28 -740.415883 0.0687 MDMin: 132 03:10:29 -740.415884 0.0504 MDMin: 133 03:10:29 -740.415885 0.0488 MDMin: 134 03:10:29 -740.415885 0.0560 MDMin: 135 03:10:29 -740.415886 0.0670 MDMin: 136 03:10:30 -740.415887 0.0603 MDMin: 137 03:10:30 -740.415888 0.0406 MDMin: 138 03:10:30 -740.415889 0.0551 MDMin: 139 03:10:30 -740.415890 0.0851 MDMin: 140 03:10:31 -740.415890 0.0761 MDMin: 141 03:10:31 -740.415891 0.0451 MDMin: 142 03:10:31 -740.415892 0.0449 MDMin: 143 03:10:31 -740.415893 0.0684 MDMin: 144 03:10:31 -740.415894 0.0815 MDMin: 145 03:10:32 -740.415895 0.0477 MDMin: 146 03:10:32 -740.415895 0.0239 MDMin: 147 03:10:32 -740.415896 0.0541 MDMin: 148 03:10:32 -740.415898 0.0857 MDMin: 149 03:10:33 -740.415899 0.0742 MDMin: 150 03:10:33 -740.415899 0.0415 MDMin: 151 03:10:33 -740.415900 0.0348 MDMin: 152 03:10:33 -740.415902 0.0586 MDMin: 153 03:10:33 -740.415903 0.0760 MDMin: 154 03:10:34 -740.415904 0.0562 MDMin: 155 03:10:34 -740.415905 0.0257 MDMin: 156 03:10:34 -740.415906 0.0224 MDMin: 157 03:10:34 -740.415908 0.0583 MDMin: 158 03:10:34 -740.415909 0.0831 MDMin: 159 03:10:34 -740.415910 0.0809 MDMin: 160 03:10:35 -740.415911 0.0231 MDMin: 161 03:10:35 -740.415912 0.0248 MDMin: 162 03:10:35 -740.415914 0.0328 MDMin: 163 03:10:35 -740.415916 0.0855 MDMin: 164 03:10:35 -740.415918 0.0635 MDMin: 165 03:10:35 -740.415919 0.0429 MDMin: 166 03:10:36 -740.415920 0.0492 MDMin: 167 03:10:36 -740.415921 0.0796 MDMin: 168 03:10:36 -740.415923 0.0755 MDMin: 169 03:10:36 -740.415924 0.0266 MDMin: 170 03:10:36 -740.415925 0.0235 MDMin: 171 03:10:36 -740.415928 0.0345 MDMin: 172 03:10:37 -740.415930 0.0932 MDMin: 173 03:10:37 -740.415931 0.0875 MDMin: 174 03:10:37 -740.415933 0.0260 MDMin: 175 03:10:37 -740.415934 0.0248 MDMin: 176 03:10:38 -740.415937 0.0263 MDMin: 177 03:10:38 -740.415940 0.0856 MDMin: 178 03:10:38 -740.415941 0.0652 MDMin: 179 03:10:38 -740.415943 0.0427 MDMin: 180 03:10:38 -740.415944 0.0307 MDMin: 181 03:10:39 -740.415946 0.0481 MDMin: 182 03:10:39 -740.415948 0.0739 MDMin: 183 03:10:39 -740.415950 0.0634 MDMin: 184 03:10:39 -740.415951 0.0346 MDMin: 185 03:10:39 -740.415953 0.0426 MDMin: 186 03:10:39 -740.415954 0.0777 MDMin: 187 03:10:40 -740.415957 0.0882 MDMin: 188 03:10:40 -740.415958 0.0369 MDMin: 189 03:10:40 -740.415960 0.0408 MDMin: 190 03:10:40 -740.415962 0.0712 MDMin: 191 03:10:40 -740.415964 0.0788 MDMin: 192 03:10:40 -740.415966 0.0473 MDMin: 193 03:10:41 -740.415967 0.0248 MDMin: 194 03:10:41 -740.415970 0.0305 MDMin: 195 03:10:41 -740.415973 0.0904 MDMin: 196 03:10:41 -740.415975 0.0833 MDMin: 197 03:10:41 -740.415977 0.0390 MDMin: 198 03:10:41 -740.415979 0.0228 MDMin: 199 03:10:42 -740.415982 0.0450 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 740.410280 Iterations: 15 Function evaluations: 30 Formation Energy: 2.00666711302 Migration Energy: 0.798168182084 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 03:10:46 -1282.516009 1.8633 MDMin: 1 03:10:46 -1282.890776 1.3432 MDMin: 2 03:10:46 -1283.378790 0.4709 MDMin: 3 03:10:47 -1283.597995 0.2722 MDMin: 4 03:10:47 -1283.724347 0.1995 MDMin: 5 03:10:48 -1283.777269 0.2096 MDMin: 6 03:10:48 -1283.799964 0.0917 MDMin: 7 03:10:48 -1283.819031 0.1017 MDMin: 8 03:10:48 -1283.836576 0.0759 MDMin: 9 03:10:48 -1283.853741 0.0684 MDMin: 10 03:10:49 -1283.866507 0.0697 MDMin: 11 03:10:49 -1283.874640 0.0615 MDMin: 12 03:10:49 -1283.880545 0.0516 MDMin: 13 03:10:49 -1283.885587 0.0493 MDMin: 14 03:10:50 -1283.891294 0.0469 MDMin: 15 03:10:50 -1283.897193 0.0438 MDMin: 16 03:10:50 -1283.901803 0.0466 MDMin: 17 03:10:50 -1283.903446 0.0732 MDMin: 18 03:10:51 -1283.906407 0.0383 MDMin: 19 03:10:51 -1283.907841 0.0377 MDMin: 20 03:10:52 -1283.909433 0.0370 MDMin: 21 03:10:52 -1283.911063 0.0365 MDMin: 22 03:10:52 -1283.912473 0.0364 MDMin: 23 03:10:53 -1283.913223 0.0524 MDMin: 24 03:10:53 -1283.914281 0.0372 MDMin: 25 03:10:53 -1283.914869 0.0376 MDMin: 26 03:10:53 -1283.915452 0.0382 MDMin: 27 03:10:54 -1283.916073 0.0391 MDMin: 28 03:10:54 -1283.916670 0.0399 MDMin: 29 03:10:54 -1283.917134 0.0478 MDMin: 30 03:10:55 -1283.917477 0.0411 MDMin: 31 03:10:55 -1283.917703 0.0413 MDMin: 32 03:10:55 -1283.917951 0.0416 MDMin: 33 03:10:56 -1283.918231 0.0418 MDMin: 34 03:10:56 -1283.918534 0.0419 MDMin: 35 03:10:57 -1283.918785 0.0500 MDMin: 36 03:10:57 -1283.918955 0.0438 MDMin: 37 03:10:58 -1283.919072 0.0461 MDMin: 38 03:10:58 -1283.919203 0.0486 MDMin: 39 03:10:58 -1283.919366 0.0517 MDMin: 40 03:10:59 -1283.919527 0.0545 MDMin: 41 03:10:59 -1283.919681 0.0567 MDMin: 42 03:11:00 -1283.919780 0.0573 MDMin: 43 03:11:00 -1283.919851 0.0588 MDMin: 44 03:11:01 -1283.919936 0.0607 MDMin: 45 03:11:01 -1283.920028 0.0628 MDMin: 46 03:11:01 -1283.920133 0.0648 MDMin: 47 03:11:02 -1283.920224 0.0658 MDMin: 48 03:11:02 -1283.920286 0.0730 MDMin: 49 03:11:03 -1283.920335 0.0810 MDMin: 50 03:11:03 -1283.920390 0.0905 MDMin: 51 03:11:04 -1283.920449 0.1014 MDMin: 52 03:11:04 -1283.920516 0.1117 MDMin: 53 03:11:05 -1283.920573 0.1191 MDMin: 54 03:11:05 -1283.920611 0.1211 MDMin: 55 03:11:05 -1283.920642 0.1221 MDMin: 56 03:11:06 -1283.920681 0.1210 MDMin: 57 03:11:06 -1283.920726 0.1177 MDMin: 58 03:11:06 -1283.920771 0.1092 MDMin: 59 03:11:07 -1283.920802 0.1041 MDMin: 60 03:11:07 -1283.920822 0.0970 MDMin: 61 03:11:08 -1283.920848 0.0905 MDMin: 62 03:11:08 -1283.920880 0.0803 MDMin: 63 03:11:08 -1283.920917 0.0712 MDMin: 64 03:11:09 -1283.920949 0.0584 MDMin: 65 03:11:09 -1283.920965 0.0571 MDMin: 66 03:11:09 -1283.920980 0.0505 MDMin: 67 03:11:09 -1283.921000 0.0469 MDMin: 68 03:11:10 -1283.921024 0.0395 MDMin: 69 03:11:10 -1283.921049 0.0382 MDMin: 70 03:11:11 -1283.921071 0.0473 MDMin: 71 03:11:11 -1283.921085 0.0369 MDMin: 72 03:11:11 -1283.921096 0.0373 MDMin: 73 03:11:11 -1283.921109 0.0396 MDMin: 74 03:11:12 -1283.921125 0.0427 MDMin: 75 03:11:12 -1283.921141 0.0467 MDMin: 76 03:11:13 -1283.921157 0.0588 MDMin: 77 03:11:13 -1283.921169 0.0707 MDMin: 78 03:11:14 -1283.921179 0.0589 MDMin: 79 03:11:14 -1283.921188 0.0627 MDMin: 80 03:11:15 -1283.921198 0.0672 MDMin: 81 03:11:15 -1283.921209 0.0725 MDMin: 82 03:11:16 -1283.921220 0.0785 MDMin: 83 03:11:16 -1283.921230 0.0981 MDMin: 84 03:11:16 -1283.921238 0.1055 MDMin: 85 03:11:17 -1283.921245 0.1202 MDMin: 86 03:11:17 -1283.921253 0.1371 MDMin: 87 03:11:18 -1283.921261 0.1544 MDMin: 88 03:11:18 -1283.921269 0.1706 MDMin: 89 03:11:19 -1283.921276 0.1799 MDMin: 90 03:11:19 -1283.921282 0.1872 MDMin: 91 03:11:19 -1283.921288 0.1869 MDMin: 92 03:11:19 -1283.921294 0.1895 MDMin: 93 03:11:20 -1283.921301 0.1779 MDMin: 94 03:11:20 -1283.921307 0.1773 MDMin: 95 03:11:21 -1283.921312 0.1556 MDMin: 96 03:11:21 -1283.921317 0.1548 MDMin: 97 03:11:22 -1283.921322 0.1329 MDMin: 98 03:11:22 -1283.921327 0.1263 MDMin: 99 03:11:22 -1283.921333 0.0984 MDMin: 100 03:11:23 -1283.921338 0.0985 MDMin: 101 03:11:23 -1283.921342 0.0794 MDMin: 102 03:11:24 -1283.921346 0.0759 MDMin: 103 03:11:24 -1283.921352 0.0578 MDMin: 104 03:11:25 -1283.921358 0.0562 MDMin: 105 03:11:25 -1283.921363 0.0551 MDMin: 106 03:11:26 -1283.921366 0.0417 MDMin: 107 03:11:26 -1283.921370 0.0333 MDMin: 108 03:11:26 -1283.921375 0.0323 MDMin: 109 03:11:27 -1283.921382 0.0417 MDMin: 110 03:11:27 -1283.921389 0.0540 MDMin: 111 03:11:27 -1283.921393 0.0407 MDMin: 112 03:11:28 -1283.921396 0.0334 MDMin: 113 03:11:28 -1283.921401 0.0335 MDMin: 114 03:11:29 -1283.921408 0.0327 MDMin: 115 03:11:29 -1283.921416 0.0419 MDMin: 116 03:11:29 -1283.921424 0.0538 MDMin: 117 03:11:30 -1283.921428 0.0317 MDMin: 118 03:11:30 -1283.921433 0.0308 MDMin: 119 03:11:31 -1283.921441 0.0303 MDMin: 120 03:11:31 -1283.921451 0.0284 MDMin: 121 03:11:31 -1283.921464 0.0481 MDMin: 122 03:11:32 -1283.921473 0.0499 MDMin: 123 03:11:32 -1283.921476 0.0260 MDMin: 124 03:11:32 -1283.921483 0.0264 MDMin: 125 03:11:33 -1283.921493 0.0249 MDMin: 126 03:11:33 -1283.921506 0.0334 MDMin: 127 03:11:34 -1283.921519 0.0428 MDMin: 128 03:11:34 -1283.921526 0.0236 MDMin: 129 03:11:34 -1283.921534 0.0228 MDMin: 130 03:11:35 -1283.921547 0.0225 MDMin: 131 03:11:35 -1283.921565 0.0337 MDMin: 132 03:11:36 -1283.921579 0.0565 MDMin: 133 03:11:36 -1283.921584 0.0211 MDMin: 134 03:11:36 -1283.921595 0.0218 MDMin: 135 03:11:36 -1283.921612 0.0368 MDMin: 136 03:11:37 -1283.921627 0.0537 MDMin: 137 03:11:37 -1283.921632 0.0214 MDMin: 138 03:11:37 -1283.921644 0.0196 MDMin: 139 03:11:37 -1283.921665 0.0321 MDMin: 140 03:11:38 -1283.921684 0.0984 MDMin: 141 03:11:38 -1283.921689 0.0200 MDMin: 142 03:11:39 -1283.921699 0.0257 MDMin: 143 03:11:39 -1283.921715 0.1008 MDMin: 144 03:11:39 -1283.921722 0.0726 MDMin: 145 03:11:40 -1283.921727 0.0432 MDMin: 146 03:11:40 -1283.921732 0.0351 MDMin: 147 03:11:41 -1283.921742 0.0772 MDMin: 148 03:11:41 -1283.921750 0.0957 MDMin: 149 03:11:41 -1283.921756 0.0404 MDMin: 150 03:11:42 -1283.921761 0.0442 MDMin: 151 03:11:42 -1283.921771 0.1093 MDMin: 152 03:11:42 -1283.921779 0.0745 MDMin: 153 03:11:43 -1283.921785 0.0381 MDMin: 154 03:11:43 -1283.921793 0.0668 MDMin: 155 03:11:44 -1283.921802 0.0945 MDMin: 156 03:11:44 -1283.921811 0.0566 MDMin: 157 03:11:44 -1283.921816 0.0195 MDMin: 158 03:11:44 -1283.921830 0.0241 MDMin: 159 03:11:45 -1283.921848 0.1052 MDMin: 160 03:11:45 -1283.921858 0.0761 MDMin: 161 03:11:46 -1283.921866 0.0294 MDMin: 162 03:11:46 -1283.921874 0.0224 MDMin: 163 03:11:46 -1283.921894 0.0443 MDMin: 164 03:11:47 -1283.921912 0.1180 MDMin: 165 03:11:47 -1283.921923 0.0717 MDMin: 166 03:11:47 -1283.921930 0.0684 MDMin: 167 03:11:48 -1283.921942 0.0875 MDMin: 168 03:11:48 -1283.921951 0.0500 MDMin: 169 03:11:49 -1283.921960 0.0215 MDMin: 170 03:11:49 -1283.921976 0.0454 MDMin: 171 03:11:49 -1283.921998 0.1031 MDMin: 172 03:11:49 -1283.922010 0.0557 MDMin: 173 03:11:50 -1283.922019 0.0953 MDMin: 174 03:11:50 -1283.922035 0.1097 MDMin: 175 03:11:50 -1283.922048 0.0297 MDMin: 176 03:11:50 -1283.922056 0.0226 MDMin: 177 03:11:51 -1283.922085 0.0733 MDMin: 178 03:11:51 -1283.922103 0.1030 MDMin: 179 03:11:51 -1283.922120 0.0360 MDMin: 180 03:11:51 -1283.922131 0.0234 MDMin: 181 03:11:52 -1283.922160 0.0355 MDMin: 182 03:11:52 -1283.922206 0.1291 MDMin: 183 03:11:52 -1283.922225 0.0619 MDMin: 184 03:11:53 -1283.922257 0.0939 MDMin: 185 03:11:53 -1283.922270 0.0527 MDMin: 186 03:11:53 -1283.922283 0.0310 MDMin: 187 03:11:53 -1283.922309 0.0456 MDMin: 188 03:11:54 -1283.922335 0.0821 MDMin: 189 03:11:54 -1283.922355 0.0551 MDMin: 190 03:11:54 -1283.922370 0.0229 MDMin: 191 03:11:54 -1283.922399 0.0316 MDMin: 192 03:11:55 -1283.922447 0.0878 MDMin: 193 03:11:55 -1283.922468 0.0598 MDMin: 194 03:11:55 -1283.922484 0.0299 MDMin: 195 03:11:55 -1283.922521 0.1245 MDMin: 196 03:11:56 -1283.922551 0.0447 MDMin: 197 03:11:56 -1283.922569 0.0313 MDMin: 198 03:11:57 -1283.922608 0.0712 MDMin: 199 03:11:57 -1283.922636 0.0958 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1283.915963 Iterations: 15 Function evaluations: 30 Formation Energy: 1.72322914827 Migration Energy: 0.80946219787 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 03:12:03 -2041.031501 1.9467 MDMin: 1 03:12:03 -2041.443452 1.3771 MDMin: 2 03:12:03 -2041.967641 0.7035 MDMin: 3 03:12:04 -2042.204006 0.4187 MDMin: 4 03:12:04 -2042.341741 0.2798 MDMin: 5 03:12:05 -2042.383521 0.1855 MDMin: 6 03:12:05 -2042.418987 0.1502 MDMin: 7 03:12:05 -2042.440629 0.1520 MDMin: 8 03:12:05 -2042.457211 0.1320 MDMin: 9 03:12:06 -2042.474548 0.1132 MDMin: 10 03:12:06 -2042.490245 0.0902 MDMin: 11 03:12:07 -2042.499882 0.0962 MDMin: 12 03:12:07 -2042.511064 0.0696 MDMin: 13 03:12:07 -2042.517696 0.0640 MDMin: 14 03:12:07 -2042.524955 0.0557 MDMin: 15 03:12:08 -2042.532717 0.0472 MDMin: 16 03:12:08 -2042.539017 0.0590 MDMin: 17 03:12:08 -2042.541965 0.0913 MDMin: 18 03:12:09 -2042.549215 0.0370 MDMin: 19 03:12:09 -2042.552423 0.0356 MDMin: 20 03:12:09 -2042.556291 0.0340 MDMin: 21 03:12:10 -2042.560494 0.0322 MDMin: 22 03:12:10 -2042.564000 0.0560 MDMin: 23 03:12:10 -2042.565082 0.0992 MDMin: 24 03:12:11 -2042.569487 0.0300 MDMin: 25 03:12:11 -2042.571088 0.0294 MDMin: 26 03:12:12 -2042.573087 0.0293 MDMin: 27 03:12:12 -2042.575411 0.0291 MDMin: 28 03:12:13 -2042.577767 0.0576 MDMin: 29 03:12:13 -2042.579549 0.1123 MDMin: 30 03:12:14 -2042.580362 0.0295 MDMin: 31 03:12:14 -2042.581248 0.0298 MDMin: 32 03:12:14 -2042.582428 0.0303 MDMin: 33 03:12:15 -2042.583791 0.0309 MDMin: 34 03:12:15 -2042.585233 0.0529 MDMin: 35 03:12:16 -2042.586408 0.0980 MDMin: 36 03:12:16 -2042.587025 0.0453 MDMin: 37 03:12:17 -2042.587564 0.0328 MDMin: 38 03:12:17 -2042.588271 0.0331 MDMin: 39 03:12:18 -2042.589106 0.0336 MDMin: 40 03:12:18 -2042.590017 0.0513 MDMin: 41 03:12:19 -2042.590832 0.0784 MDMin: 42 03:12:19 -2042.591350 0.0729 MDMin: 43 03:12:19 -2042.591725 0.0372 MDMin: 44 03:12:19 -2042.592179 0.0384 MDMin: 45 03:12:20 -2042.592740 0.0400 MDMin: 46 03:12:20 -2042.593354 0.0515 MDMin: 47 03:12:21 -2042.593950 0.0802 MDMin: 48 03:12:21 -2042.594357 0.0904 MDMin: 49 03:12:21 -2042.594635 0.0461 MDMin: 50 03:12:22 -2042.594953 0.0472 MDMin: 51 03:12:22 -2042.595338 0.0486 MDMin: 52 03:12:22 -2042.595782 0.0519 MDMin: 53 03:12:23 -2042.596198 0.0800 MDMin: 54 03:12:23 -2042.596514 0.0934 MDMin: 55 03:12:24 -2042.596722 0.0520 MDMin: 56 03:12:24 -2042.596953 0.0522 MDMin: 57 03:12:24 -2042.597232 0.0519 MDMin: 58 03:12:25 -2042.597554 0.0512 MDMin: 59 03:12:25 -2042.597861 0.0897 MDMin: 60 03:12:26 -2042.598087 0.0844 MDMin: 61 03:12:27 -2042.598243 0.0540 MDMin: 62 03:12:27 -2042.598418 0.0553 MDMin: 63 03:12:27 -2042.598628 0.0580 MDMin: 64 03:12:28 -2042.598869 0.0583 MDMin: 65 03:12:28 -2042.599097 0.0950 MDMin: 66 03:12:29 -2042.599256 0.0840 MDMin: 67 03:12:29 -2042.599375 0.0597 MDMin: 68 03:12:30 -2042.599511 0.0625 MDMin: 69 03:12:30 -2042.599676 0.0660 MDMin: 70 03:12:30 -2042.599854 0.0701 MDMin: 71 03:12:31 -2042.600025 0.0924 MDMin: 72 03:12:31 -2042.600150 0.1000 MDMin: 73 03:12:32 -2042.600244 0.0791 MDMin: 74 03:12:33 -2042.600349 0.0813 MDMin: 75 03:12:33 -2042.600471 0.0836 MDMin: 76 03:12:34 -2042.600604 0.0855 MDMin: 77 03:12:34 -2042.600732 0.1063 MDMin: 78 03:12:35 -2042.600830 0.1161 MDMin: 79 03:12:35 -2042.600906 0.0843 MDMin: 80 03:12:36 -2042.600986 0.0889 MDMin: 81 03:12:36 -2042.601079 0.0974 MDMin: 82 03:12:36 -2042.601180 0.1063 MDMin: 83 03:12:37 -2042.601274 0.1399 MDMin: 84 03:12:37 -2042.601344 0.1170 MDMin: 85 03:12:37 -2042.601402 0.1163 MDMin: 86 03:12:38 -2042.601467 0.1190 MDMin: 87 03:12:38 -2042.601545 0.1144 MDMin: 88 03:12:38 -2042.601626 0.1161 MDMin: 89 03:12:39 -2042.601691 0.1277 MDMin: 90 03:12:39 -2042.601736 0.1054 MDMin: 91 03:12:40 -2042.601786 0.0943 MDMin: 92 03:12:40 -2042.601847 0.0921 MDMin: 93 03:12:40 -2042.601918 0.0799 MDMin: 94 03:12:41 -2042.601979 0.0961 MDMin: 95 03:12:41 -2042.602015 0.0634 MDMin: 96 03:12:41 -2042.602053 0.0627 MDMin: 97 03:12:42 -2042.602102 0.0520 MDMin: 98 03:12:43 -2042.602159 0.0506 MDMin: 99 03:12:43 -2042.602219 0.0868 MDMin: 100 03:12:44 -2042.602260 0.0753 MDMin: 101 03:12:44 -2042.602287 0.0368 MDMin: 102 03:12:45 -2042.602321 0.0347 MDMin: 103 03:12:45 -2042.602364 0.0378 MDMin: 104 03:12:45 -2042.602414 0.0542 MDMin: 105 03:12:46 -2042.602461 0.1084 MDMin: 106 03:12:46 -2042.602496 0.1033 MDMin: 107 03:12:47 -2042.602518 0.0478 MDMin: 108 03:12:48 -2042.602545 0.0400 MDMin: 109 03:12:48 -2042.602579 0.0439 MDMin: 110 03:12:48 -2042.602618 0.0596 MDMin: 111 03:12:49 -2042.602657 0.1212 MDMin: 112 03:12:49 -2042.602688 0.1525 MDMin: 113 03:12:49 -2042.602709 0.0898 MDMin: 114 03:12:50 -2042.602730 0.0603 MDMin: 115 03:12:50 -2042.602756 0.0644 MDMin: 116 03:12:50 -2042.602786 0.0827 MDMin: 117 03:12:51 -2042.602816 0.1403 MDMin: 118 03:12:51 -2042.602843 0.1909 MDMin: 119 03:12:51 -2042.602864 0.1519 MDMin: 120 03:12:52 -2042.602884 0.1020 MDMin: 121 03:12:52 -2042.602905 0.0967 MDMin: 122 03:12:52 -2042.602929 0.1220 MDMin: 123 03:12:53 -2042.602953 0.1708 MDMin: 124 03:12:53 -2042.602979 0.2310 MDMin: 125 03:12:53 -2042.603001 0.2009 MDMin: 126 03:12:54 -2042.603020 0.1559 MDMin: 127 03:12:54 -2042.603038 0.1341 MDMin: 128 03:12:55 -2042.603060 0.1645 MDMin: 129 03:12:55 -2042.603086 0.2021 MDMin: 130 03:12:56 -2042.603110 0.2531 MDMin: 131 03:12:56 -2042.603126 0.1974 MDMin: 132 03:12:57 -2042.603147 0.1557 MDMin: 133 03:12:58 -2042.603170 0.1576 MDMin: 134 03:12:58 -2042.603192 0.1697 MDMin: 135 03:12:59 -2042.603216 0.1928 MDMin: 136 03:12:59 -2042.603241 0.1893 MDMin: 137 03:12:59 -2042.603261 0.1501 MDMin: 138 03:13:00 -2042.603278 0.1284 MDMin: 139 03:13:00 -2042.603308 0.1335 MDMin: 140 03:13:01 -2042.603338 0.1310 MDMin: 141 03:13:01 -2042.603362 0.1163 MDMin: 142 03:13:02 -2042.603386 0.0860 MDMin: 143 03:13:02 -2042.603405 0.0908 MDMin: 144 03:13:03 -2042.603442 0.0670 MDMin: 145 03:13:03 -2042.603480 0.0954 MDMin: 146 03:13:03 -2042.603515 0.1297 MDMin: 147 03:13:04 -2042.603542 0.0696 MDMin: 148 03:13:04 -2042.603566 0.0530 MDMin: 149 03:13:05 -2042.603609 0.0564 MDMin: 150 03:13:05 -2042.603653 0.0852 MDMin: 151 03:13:06 -2042.603716 0.1154 MDMin: 152 03:13:06 -2042.603753 0.1075 MDMin: 153 03:13:06 -2042.603788 0.0516 MDMin: 154 03:13:07 -2042.603827 0.0521 MDMin: 155 03:13:07 -2042.603897 0.0519 MDMin: 156 03:13:08 -2042.603973 0.0906 MDMin: 157 03:13:08 -2042.604066 0.1281 MDMin: 158 03:13:08 -2042.604110 0.0654 MDMin: 159 03:13:09 -2042.604158 0.0470 MDMin: 160 03:13:09 -2042.604224 0.0465 MDMin: 161 03:13:10 -2042.604339 0.0555 MDMin: 162 03:13:10 -2042.604464 0.1133 MDMin: 163 03:13:11 -2042.604554 0.1147 MDMin: 164 03:13:12 -2042.604600 0.0415 MDMin: 165 03:13:12 -2042.604680 0.0407 MDMin: 166 03:13:13 -2042.604801 0.0397 MDMin: 167 03:13:13 -2042.605002 0.0535 MDMin: 168 03:13:14 -2042.605228 0.1285 MDMin: 169 03:13:14 -2042.605326 0.1286 MDMin: 170 03:13:14 -2042.605354 0.0716 MDMin: 171 03:13:14 -2042.605444 0.0505 MDMin: 172 03:13:15 -2042.605567 0.0734 MDMin: 173 03:13:15 -2042.605705 0.1028 MDMin: 174 03:13:16 -2042.605790 0.0920 MDMin: 175 03:13:16 -2042.605856 0.0409 MDMin: 176 03:13:16 -2042.605966 0.0637 MDMin: 177 03:13:17 -2042.606101 0.1695 MDMin: 178 03:13:17 -2042.606143 0.0785 MDMin: 179 03:13:17 -2042.606184 0.0541 MDMin: 180 03:13:18 -2042.606286 0.1691 MDMin: 181 03:13:18 -2042.606365 0.2022 MDMin: 182 03:13:18 -2042.606423 0.1864 MDMin: 183 03:13:19 -2042.606473 0.1931 MDMin: 184 03:13:19 -2042.606533 0.1439 MDMin: 185 03:13:20 -2042.606579 0.0513 MDMin: 186 03:13:20 -2042.606677 0.1243 MDMin: 187 03:13:20 -2042.606787 0.2364 MDMin: 188 03:13:21 -2042.606850 0.1952 MDMin: 189 03:13:21 -2042.606919 0.0691 MDMin: 190 03:13:22 -2042.606970 0.0325 MDMin: 191 03:13:22 -2042.607119 0.0698 MDMin: 192 03:13:22 -2042.607324 0.1889 MDMin: 193 03:13:23 -2042.607394 0.1918 MDMin: 194 03:13:23 -2042.607505 0.1646 MDMin: 195 03:13:23 -2042.607565 0.0484 MDMin: 196 03:13:24 -2042.607687 0.0762 MDMin: 197 03:13:24 -2042.607870 0.1861 MDMin: 198 03:13:25 -2042.607958 0.1128 MDMin: 199 03:13:25 -2042.608025 0.1157 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2042.597891 Iterations: 15 Function evaluations: 30 Formation Energy: 1.11318122507 Migration Energy: 0.876695853381 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.798168182084396, 2.0066671130175564] [6, 0.809462197870289, 1.723229148270093] [7, 0.8766958533813067, 1.1131812250696385] [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: [0.798168182084396, 0.809462197870289] Fitting Results: (array([ 0.82497596, -3.35097172]), 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: [0.809462197870289, 0.8766958533813067] Fitting Results: (array([ 0.99104601, -39.22210291]), 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: [0.798168182084396, 0.809462197870289, 0.8766958533813067] Fitting Results: (array([ 0.89942476, -13.76306948]), array([0.00106971]), 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: [2.0066671130175564, 1.723229148270093] Fitting Results: (array([ 1.33389128, 84.09697855]), 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: [1.723229148270093, 1.1131812250696385] Fitting Results: (array([7.56194029e-02, 3.55883705e+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: [2.0066671130175564, 1.723229148270093, 1.1131812250696385] Fitting Results: (array([ 0.76981106, 162.98687891]), array([0.06140917]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9910460076362663, 0.09162125623283035] Vacancy Formation Energy: [0.07561940293343272, 0.694191652819691] FIRE Uncertainty: 2.22302601287e-05 [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" 0.9910460076362663 "source-unit" "eV" "source-std-uncert-value" 0.09162125623283035 } "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" 5.72356538475 "source-unit" "angstrom" } "host-b" { "source-value" 5.72356538475 "source-unit" "angstrom" } "host-c" { "source-value" 5.72356538475 "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" 0.07561940293343272 "source-unit" "eV" "source-std-uncert-value" 0.694191652819691 } "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" 5.72356538475 "source-unit" "angstrom" } "host-b" { "source-value" 5.72356538475 "source-unit" "angstrom" } "host-c" { "source-value" 5.72356538475 "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" -5.969599322305484 "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" 5.72356538475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.72356538475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.72356538475 "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" ] } } ]