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: Si SW_ZhangXieHu_2014OptimizedSW2_Si__MO_475612090600_005 diamond [5.177976071834564] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:20:33 -766.805143 1.9825 MDMin: 1 12:20:34 -767.211427 1.5612 MDMin: 2 12:20:34 -767.599056 0.7326 MDMin: 3 12:20:34 -767.707618 0.3821 MDMin: 4 12:20:34 -767.729595 0.3016 MDMin: 5 12:20:34 -767.743209 0.2976 MDMin: 6 12:20:34 -767.752202 0.3278 MDMin: 7 12:20:34 -767.757521 0.3357 MDMin: 8 12:20:34 -767.762032 0.3633 MDMin: 9 12:20:35 -767.764629 0.3442 MDMin: 10 12:20:35 -767.766164 0.2597 MDMin: 11 12:20:35 -767.767071 0.3273 MDMin: 12 12:20:35 -767.769223 0.3508 MDMin: 13 12:20:35 -767.769952 0.3926 MDMin: 14 12:20:36 -767.770351 0.4879 MDMin: 15 12:20:36 -767.770543 0.7780 MDMin: 16 12:20:36 -767.771270 0.9619 MDMin: 17 12:20:36 -767.771792 0.9437 MDMin: 18 12:20:36 -767.772090 0.6537 MDMin: 19 12:20:37 -767.772397 0.4973 MDMin: 20 12:20:37 -767.772551 0.4846 MDMin: 21 12:20:37 -767.772670 0.4563 MDMin: 22 12:20:38 -767.772782 0.4128 MDMin: 23 12:20:38 -767.772848 0.3823 MDMin: 24 12:20:39 -767.772896 0.3537 MDMin: 25 12:20:39 -767.772964 0.3043 MDMin: 26 12:20:39 -767.773029 0.2485 MDMin: 27 12:20:40 -767.773062 0.2181 MDMin: 28 12:20:40 -767.773087 0.1943 MDMin: 29 12:20:41 -767.773128 0.1532 MDMin: 30 12:20:41 -767.773171 0.1217 MDMin: 31 12:20:41 -767.773193 0.1375 MDMin: 32 12:20:42 -767.773207 0.1485 MDMin: 33 12:20:42 -767.773232 0.1782 MDMin: 34 12:20:42 -767.773262 0.2295 MDMin: 35 12:20:43 -767.773281 0.2757 MDMin: 36 12:20:43 -767.773290 0.2988 MDMin: 37 12:20:44 -767.773304 0.3395 MDMin: 38 12:20:44 -767.773321 0.3898 MDMin: 39 12:20:44 -767.773335 0.4100 MDMin: 40 12:20:45 -767.773343 0.3986 MDMin: 41 12:20:45 -767.773351 0.3689 MDMin: 42 12:20:46 -767.773362 0.3292 MDMin: 43 12:20:46 -767.773372 0.3833 MDMin: 44 12:20:46 -767.773379 0.4249 MDMin: 45 12:20:47 -767.773386 0.4619 MDMin: 46 12:20:47 -767.773394 0.5021 MDMin: 47 12:20:48 -767.773403 0.5269 MDMin: 48 12:20:48 -767.773409 0.5283 MDMin: 49 12:20:48 -767.773415 0.5164 MDMin: 50 12:20:48 -767.773422 0.4851 MDMin: 51 12:20:49 -767.773430 0.4354 MDMin: 52 12:20:49 -767.773435 0.3939 MDMin: 53 12:20:50 -767.773441 0.3575 MDMin: 54 12:20:50 -767.773448 0.3067 MDMin: 55 12:20:50 -767.773455 0.2550 MDMin: 56 12:20:51 -767.773461 0.2255 MDMin: 57 12:20:51 -767.773466 0.2011 MDMin: 58 12:20:52 -767.773473 0.1666 MDMin: 59 12:20:52 -767.773482 0.1347 MDMin: 60 12:20:52 -767.773487 0.1197 MDMin: 61 12:20:52 -767.773492 0.1073 MDMin: 62 12:20:53 -767.773501 0.0882 MDMin: 63 12:20:53 -767.773511 0.0701 MDMin: 64 12:20:53 -767.773516 0.0625 MDMin: 65 12:20:54 -767.773521 0.0572 MDMin: 66 12:20:54 -767.773530 0.0486 MDMin: 67 12:20:54 -767.773544 0.0448 MDMin: 68 12:20:55 -767.773551 0.0427 MDMin: 69 12:20:55 -767.773555 0.0418 MDMin: 70 12:20:56 -767.773566 0.0390 MDMin: 71 12:20:56 -767.773582 0.0360 MDMin: 72 12:20:57 -767.773591 0.0369 MDMin: 73 12:20:57 -767.773595 0.0371 MDMin: 74 12:20:57 -767.773607 0.0379 MDMin: 75 12:20:58 -767.773622 0.0386 MDMin: 76 12:20:58 -767.773630 0.0388 MDMin: 77 12:20:59 -767.773634 0.0388 MDMin: 78 12:20:59 -767.773646 0.0390 MDMin: 79 12:21:00 -767.773665 0.0391 MDMin: 80 12:21:00 -767.773678 0.0389 MDMin: 81 12:21:01 -767.773682 0.0389 MDMin: 82 12:21:01 -767.773696 0.0387 MDMin: 83 12:21:02 -767.773716 0.0383 MDMin: 84 12:21:03 -767.773727 0.0381 MDMin: 85 12:21:03 -767.773731 0.0379 MDMin: 86 12:21:04 -767.773745 0.0376 MDMin: 87 12:21:05 -767.773765 0.0370 MDMin: 88 12:21:05 -767.773777 0.0367 MDMin: 89 12:21:06 -767.773782 0.0366 MDMin: 90 12:21:07 -767.773796 0.0361 MDMin: 91 12:21:08 -767.773818 0.0355 MDMin: 92 12:21:09 -767.773831 0.0351 MDMin: 93 12:21:09 -767.773836 0.0350 MDMin: 94 12:21:09 -767.773850 0.0346 MDMin: 95 12:21:10 -767.773872 0.0340 MDMin: 96 12:21:10 -767.773892 0.0334 MDMin: 97 12:21:11 -767.773899 0.0332 MDMin: 98 12:21:11 -767.773908 0.0330 MDMin: 99 12:21:12 -767.773921 0.0326 MDMin: 100 12:21:12 -767.773531 0.5987 MDMin: 101 12:21:13 -767.773152 0.6227 MDMin: 102 12:21:13 -767.772431 0.6562 MDMin: 103 12:21:14 -767.771631 0.5994 MDMin: 104 12:21:14 -767.771027 0.3642 MDMin: 105 12:21:15 -767.770851 0.4016 MDMin: 106 12:21:15 -767.770769 0.4796 MDMin: 107 12:21:17 -767.770618 0.7233 MDMin: 108 12:21:18 -767.770502 0.9645 MDMin: 109 12:21:19 -767.770481 0.2855 MDMin: 110 12:21:20 -767.770530 0.3485 MDMin: 111 12:21:20 -767.770655 0.3841 MDMin: 112 12:21:21 -767.770824 0.5093 MDMin: 113 12:21:22 -767.770949 0.5857 MDMin: 114 12:21:22 -767.771081 0.6763 MDMin: 115 12:21:23 -767.771286 0.7902 MDMin: 116 12:21:23 -767.771546 0.8900 MDMin: 117 12:21:23 -767.771780 0.9129 MDMin: 118 12:21:24 -767.771983 0.8847 MDMin: 119 12:21:24 -767.772234 0.7970 MDMin: 120 12:21:25 -767.772545 0.6551 MDMin: 121 12:21:26 -767.772824 0.5295 MDMin: 122 12:21:26 -767.773062 0.4395 MDMin: 123 12:21:26 -767.773395 0.3479 MDMin: 124 12:21:27 -767.773826 0.3645 MDMin: 125 12:21:28 -767.774193 0.3676 MDMin: 126 12:21:28 -767.774510 0.3626 MDMin: 127 12:21:29 -767.775000 0.3432 MDMin: 128 12:21:30 -767.775667 0.3012 MDMin: 129 12:21:31 -767.776215 0.2624 MDMin: 130 12:21:32 -767.776653 0.2319 MDMin: 131 12:21:32 -767.777414 0.1941 MDMin: 132 12:21:32 -767.778508 0.1331 MDMin: 133 12:21:33 -767.779205 0.1009 MDMin: 134 12:21:34 -767.779687 0.0831 MDMin: 135 12:21:34 -767.780863 0.0730 MDMin: 136 12:21:35 -767.782417 0.3292 MDMin: 137 12:21:35 -767.781454 0.2439 MDMin: 138 12:21:36 -767.779620 0.3021 MDMin: 139 12:21:36 -767.777621 0.4034 MDMin: 140 12:21:36 -767.776450 0.5232 MDMin: 141 12:21:37 -767.775850 0.6165 MDMin: 142 12:21:37 -767.775064 0.7534 MDMin: 143 12:21:38 -767.774092 0.9176 MDMin: 144 12:21:38 -767.773193 0.9842 MDMin: 145 12:21:39 -767.772670 0.9214 MDMin: 146 12:21:40 -767.772374 0.8106 MDMin: 147 12:21:40 -767.771935 0.6330 MDMin: 148 12:21:41 -767.771469 0.4389 MDMin: 149 12:21:42 -767.771283 0.3383 MDMin: 150 12:21:42 -767.771101 0.2632 MDMin: 151 12:21:43 -767.770819 0.1691 MDMin: 152 12:21:43 -767.770561 0.1417 MDMin: 153 12:21:44 -767.770484 0.1692 MDMin: 154 12:21:45 -767.770413 0.2021 MDMin: 155 12:21:45 -767.770334 0.2547 MDMin: 156 12:21:46 -767.770298 0.3074 MDMin: 157 12:21:46 -767.770320 0.3216 MDMin: 158 12:21:46 -767.770370 0.3132 MDMin: 159 12:21:47 -767.770444 0.2739 MDMin: 160 12:21:47 -767.770571 0.1967 MDMin: 161 12:21:48 -767.770710 0.1360 MDMin: 162 12:21:49 -767.770822 0.1443 MDMin: 163 12:21:49 -767.770983 0.1572 MDMin: 164 12:21:50 -767.771225 0.1780 MDMin: 165 12:21:50 -767.771464 0.2321 MDMin: 166 12:21:50 -767.771648 0.2828 MDMin: 167 12:21:51 -767.771867 0.3382 MDMin: 168 12:21:51 -767.772166 0.3825 MDMin: 169 12:21:52 -767.772492 0.3742 MDMin: 170 12:21:53 -767.772762 0.3336 MDMin: 171 12:21:53 -767.773013 0.3304 MDMin: 172 12:21:54 -767.773336 0.3367 MDMin: 173 12:21:54 -767.773704 0.3320 MDMin: 174 12:21:54 -767.774086 0.3157 MDMin: 175 12:21:55 -767.774482 0.2908 MDMin: 176 12:21:55 -767.774880 0.2718 MDMin: 177 12:21:56 -767.775310 0.2563 MDMin: 178 12:21:56 -767.775787 0.2196 MDMin: 179 12:21:56 -767.776281 0.1968 MDMin: 180 12:21:57 -767.776788 0.1616 MDMin: 181 12:21:57 -767.777343 0.1328 MDMin: 182 12:21:58 -767.777941 0.1175 MDMin: 183 12:21:58 -767.778534 0.1047 MDMin: 184 12:21:59 -767.779130 0.0886 MDMin: 185 12:21:59 -767.779762 0.0789 MDMin: 186 12:21:59 -767.780379 0.0785 MDMin: 187 12:22:00 -767.780952 0.0644 MDMin: 188 12:22:00 -767.781556 0.0640 MDMin: 189 12:22:01 -767.782221 0.0634 MDMin: 190 12:22:02 -767.782867 0.0626 MDMin: 191 12:22:02 -767.783479 0.0617 MDMin: 192 12:22:03 -767.784141 0.0614 MDMin: 193 12:22:03 -767.784845 0.0620 MDMin: 194 12:22:04 -767.785495 0.0625 MDMin: 195 12:22:05 -767.786115 0.0630 MDMin: 196 12:22:05 -767.786789 0.0636 MDMin: 197 12:22:06 -767.787476 0.0642 MDMin: 198 12:22:06 -767.788095 0.0648 MDMin: 199 12:22:07 -767.788691 0.0653 MDMin: 200 12:22:07 -767.789337 0.0660 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 768.295486 Iterations: 16 Function evaluations: 32 Formation Energy: 3.5888770310093605 Migration Energy: -0.2758010384299041 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:22:09 -1829.112744 1.9825 MDMin: 1 12:22:10 -1829.519028 1.5612 MDMin: 2 12:22:12 -1829.906657 0.7326 MDMin: 3 12:22:13 -1830.015219 0.3821 MDMin: 4 12:22:14 -1830.037205 0.3016 MDMin: 5 12:22:15 -1830.050904 0.2976 MDMin: 6 12:22:16 -1830.060150 0.3277 MDMin: 7 12:22:17 -1830.065733 0.3366 MDMin: 8 12:22:18 -1830.070576 0.3649 MDMin: 9 12:22:19 -1830.073491 0.3451 MDMin: 10 12:22:20 -1830.075399 0.2588 MDMin: 11 12:22:20 -1830.076459 0.3306 MDMin: 12 12:22:22 -1830.078864 0.3565 MDMin: 13 12:22:22 -1830.079853 0.4001 MDMin: 14 12:22:23 -1830.080494 0.5111 MDMin: 15 12:22:24 -1830.080906 0.8036 MDMin: 16 12:22:24 -1830.081733 0.9726 MDMin: 17 12:22:26 -1830.082419 0.9234 MDMin: 18 12:22:28 -1830.082859 0.6409 MDMin: 19 12:22:29 -1830.083222 0.4908 MDMin: 20 12:22:29 -1830.083430 0.4731 MDMin: 21 12:22:31 -1830.083618 0.4419 MDMin: 22 12:22:32 -1830.083796 0.4014 MDMin: 23 12:22:33 -1830.083910 0.3714 MDMin: 24 12:22:33 -1830.084006 0.3421 MDMin: 25 12:22:34 -1830.084127 0.3006 MDMin: 26 12:22:35 -1830.084237 0.2593 MDMin: 27 12:22:35 -1830.084304 0.2333 MDMin: 28 12:22:36 -1830.084365 0.2094 MDMin: 29 12:22:37 -1830.084443 0.1787 MDMin: 30 12:22:38 -1830.084516 0.2136 MDMin: 31 12:22:39 -1830.084563 0.2414 MDMin: 32 12:22:39 -1830.084603 0.2697 MDMin: 33 12:22:40 -1830.084655 0.3128 MDMin: 34 12:22:41 -1830.084705 0.3570 MDMin: 35 12:22:42 -1830.084740 0.3819 MDMin: 36 12:22:42 -1830.084769 0.3923 MDMin: 37 12:22:43 -1830.084803 0.3847 MDMin: 38 12:22:44 -1830.084838 0.3433 MDMin: 39 12:22:44 -1830.084863 0.2899 MDMin: 40 12:22:45 -1830.084883 0.2434 MDMin: 41 12:22:46 -1830.084908 0.1767 MDMin: 42 12:22:47 -1830.084935 0.1882 MDMin: 43 12:22:48 -1830.084954 0.2112 MDMin: 44 12:22:48 -1830.084969 0.2341 MDMin: 45 12:22:49 -1830.084989 0.2686 MDMin: 46 12:22:50 -1830.085010 0.3136 MDMin: 47 12:22:51 -1830.085027 0.3550 MDMin: 48 12:22:52 -1830.085040 0.3902 MDMin: 49 12:22:53 -1830.085055 0.4292 MDMin: 50 12:22:53 -1830.085071 0.4664 MDMin: 51 12:22:54 -1830.085085 0.4876 MDMin: 52 12:22:55 -1830.085096 0.4934 MDMin: 53 12:22:55 -1830.085108 0.4870 MDMin: 54 12:22:56 -1830.085121 0.4645 MDMin: 55 12:22:57 -1830.085132 0.4336 MDMin: 56 12:22:58 -1830.085142 0.4040 MDMin: 57 12:22:59 -1830.085152 0.3684 MDMin: 58 12:23:00 -1830.085163 0.3264 MDMin: 59 12:23:01 -1830.085173 0.2920 MDMin: 60 12:23:02 -1830.085181 0.2660 MDMin: 61 12:23:03 -1830.085191 0.2368 MDMin: 62 12:23:04 -1830.085202 0.2064 MDMin: 63 12:23:04 -1830.085211 0.1848 MDMin: 64 12:23:05 -1830.085218 0.1690 MDMin: 65 12:23:05 -1830.085227 0.1503 MDMin: 66 12:23:06 -1830.085238 0.1314 MDMin: 67 12:23:07 -1830.085246 0.1190 MDMin: 68 12:23:08 -1830.085253 0.1100 MDMin: 69 12:23:09 -1830.085262 0.0984 MDMin: 70 12:23:10 -1830.085273 0.0866 MDMin: 71 12:23:11 -1830.085281 0.0794 MDMin: 72 12:23:11 -1830.085287 0.0743 MDMin: 73 12:23:12 -1830.085296 0.0670 MDMin: 74 12:23:13 -1830.085308 0.0592 MDMin: 75 12:23:13 -1830.085316 0.0549 MDMin: 76 12:23:14 -1830.085321 0.0520 MDMin: 77 12:23:15 -1830.085331 0.0473 MDMin: 78 12:23:16 -1830.085344 0.0418 MDMin: 79 12:23:17 -1830.085352 0.0390 MDMin: 80 12:23:17 -1830.085357 0.0376 MDMin: 81 12:23:18 -1830.085368 0.0366 MDMin: 82 12:23:19 -1830.085385 0.0377 MDMin: 83 12:23:20 -1830.085401 0.0385 MDMin: 84 12:23:21 -1830.085405 0.0387 MDMin: 85 12:23:21 -1830.085415 0.0390 MDMin: 86 12:23:22 -1830.085432 0.0395 MDMin: 87 12:23:22 -1830.085450 0.0397 MDMin: 88 12:23:23 -1830.085456 0.0398 MDMin: 89 12:23:24 -1830.085461 0.0398 MDMin: 90 12:23:25 -1830.085473 0.0398 MDMin: 91 12:23:25 -1830.085493 0.0397 MDMin: 92 12:23:26 -1830.085514 0.0394 MDMin: 93 12:23:27 -1830.085519 0.0394 MDMin: 94 12:23:27 -1830.085524 0.0393 MDMin: 95 12:23:28 -1830.085537 0.0391 MDMin: 96 12:23:28 -1830.085558 0.0386 MDMin: 97 12:23:29 -1830.085586 0.0380 MDMin: 98 12:23:29 -1830.085596 0.0378 MDMin: 99 12:23:29 -1830.085600 0.0377 MDMin: 100 12:23:29 -1830.085614 0.0373 MDMin: 101 12:23:29 -1830.085011 0.5748 MDMin: 102 12:23:29 -1830.084612 0.5922 MDMin: 103 12:23:29 -1830.083853 0.6210 MDMin: 104 12:23:30 -1830.083021 0.6119 MDMin: 105 12:23:31 -1830.082497 0.4939 MDMin: 106 12:23:31 -1830.082355 0.4342 MDMin: 107 12:23:32 -1830.082210 0.5219 MDMin: 108 12:23:33 -1830.082052 0.7969 MDMin: 109 12:23:34 -1830.081973 0.9121 MDMin: 110 12:23:36 -1830.081997 0.2172 MDMin: 111 12:23:37 -1830.082018 0.2212 MDMin: 112 12:23:37 -1830.082150 0.2957 MDMin: 113 12:23:37 -1830.082255 0.3295 MDMin: 114 12:23:38 -1830.082389 0.3607 MDMin: 115 12:23:39 -1830.082636 0.4184 MDMin: 116 12:23:40 -1830.082987 0.5304 MDMin: 117 12:23:41 -1830.083297 0.6346 MDMin: 118 12:23:42 -1830.083531 0.7121 MDMin: 119 12:23:43 -1830.083863 0.8045 MDMin: 120 12:23:44 -1830.084325 0.8772 MDMin: 121 12:23:45 -1830.084781 0.8697 MDMin: 122 12:23:47 -1830.085094 0.8201 MDMin: 123 12:23:48 -1830.085430 0.7403 MDMin: 124 12:23:48 -1830.085897 0.6079 MDMin: 125 12:23:49 -1830.086351 0.4839 MDMin: 126 12:23:50 -1830.086638 0.4169 MDMin: 127 12:23:51 -1830.087041 0.3338 MDMin: 128 12:23:51 -1830.087615 0.2377 MDMin: 129 12:23:52 -1830.088070 0.1825 MDMin: 130 12:23:53 -1830.088356 0.1692 MDMin: 131 12:23:54 -1830.088864 0.1888 MDMin: 132 12:23:55 -1830.089605 0.2211 MDMin: 133 12:23:56 -1830.090205 0.2501 MDMin: 134 12:23:56 -1830.090540 0.2668 MDMin: 135 12:23:57 -1830.091084 0.2926 MDMin: 136 12:23:57 -1830.091909 0.3257 MDMin: 137 12:23:58 -1830.092729 0.3459 MDMin: 138 12:23:59 -1830.093269 0.3503 MDMin: 139 12:23:59 -1830.093914 0.3467 MDMin: 140 12:24:01 -1830.093468 0.2818 MDMin: 141 12:24:01 -1830.092276 0.2833 MDMin: 142 12:24:02 -1830.091003 0.3691 MDMin: 143 12:24:02 -1830.089801 0.2807 MDMin: 144 12:24:04 -1830.088897 0.3466 MDMin: 145 12:24:04 -1830.088093 0.4234 MDMin: 146 12:24:05 -1830.087164 0.5361 MDMin: 147 12:24:07 -1830.086229 0.6806 MDMin: 148 12:24:08 -1830.085462 0.8191 MDMin: 149 12:24:10 -1830.084829 0.9231 MDMin: 150 12:24:10 -1830.084226 0.9647 MDMin: 151 12:24:11 -1830.083660 0.9062 MDMin: 152 12:24:12 -1830.083223 0.7752 MDMin: 153 12:24:13 -1830.082939 0.6390 MDMin: 154 12:24:13 -1830.082662 0.5014 MDMin: 155 12:24:14 -1830.082383 0.3695 MDMin: 156 12:24:15 -1830.082183 0.2997 MDMin: 157 12:24:15 -1830.082060 0.3108 MDMin: 158 12:24:16 -1830.081946 0.2993 MDMin: 159 12:24:17 -1830.081861 0.2607 MDMin: 160 12:24:17 -1830.081836 0.2104 MDMin: 161 12:24:18 -1830.081854 0.1659 MDMin: 162 12:24:18 -1830.081896 0.1169 MDMin: 163 12:24:19 -1830.081981 0.1217 MDMin: 164 12:24:21 -1830.082096 0.1619 MDMin: 165 12:24:21 -1830.082223 0.2077 MDMin: 166 12:24:22 -1830.082392 0.2703 MDMin: 167 12:24:23 -1830.082616 0.3419 MDMin: 168 12:24:25 -1830.082860 0.3810 MDMin: 169 12:24:27 -1830.083091 0.3669 MDMin: 170 12:24:27 -1830.083334 0.3093 MDMin: 171 12:24:28 -1830.083615 0.2235 MDMin: 172 12:24:28 -1830.083900 0.1596 MDMin: 173 12:24:29 -1830.084159 0.1733 MDMin: 174 12:24:29 -1830.084451 0.1902 MDMin: 175 12:24:30 -1830.084788 0.2115 MDMin: 176 12:24:30 -1830.085109 0.2331 MDMin: 177 12:24:31 -1830.085406 0.2534 MDMin: 178 12:24:32 -1830.085745 0.2760 MDMin: 179 12:24:33 -1830.086139 0.2998 MDMin: 180 12:24:34 -1830.086535 0.3190 MDMin: 181 12:24:34 -1830.086923 0.3318 MDMin: 182 12:24:35 -1830.087365 0.3381 MDMin: 183 12:24:36 -1830.087889 0.3339 MDMin: 184 12:24:37 -1830.088454 0.3280 MDMin: 185 12:24:37 -1830.089005 0.3106 MDMin: 186 12:24:37 -1830.089585 0.2838 MDMin: 187 12:24:37 -1830.090268 0.2414 MDMin: 188 12:24:38 -1830.090990 0.2081 MDMin: 189 12:24:38 -1830.091645 0.2132 MDMin: 190 12:24:39 -1830.092299 0.1950 MDMin: 191 12:24:39 -1830.093000 0.1687 MDMin: 192 12:24:40 -1830.093696 0.1550 MDMin: 193 12:24:41 -1830.094383 0.1346 MDMin: 194 12:24:41 -1830.095110 0.1167 MDMin: 195 12:24:42 -1830.095885 0.0970 MDMin: 196 12:24:42 -1830.096655 0.1001 MDMin: 197 12:24:43 -1830.097417 0.1049 MDMin: 198 12:24:43 -1830.098220 0.1103 MDMin: 199 12:24:44 -1830.099056 0.1165 MDMin: 200 12:24:44 -1830.099874 0.1229 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1830.619263 Iterations: 16 Function evaluations: 32 Formation Energy: 3.5888770310093605 Migration Energy: -0.291977506908097 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:24:46 -3580.484735 1.9825 MDMin: 1 12:24:47 -3580.891019 1.5612 MDMin: 2 12:24:47 -3581.278648 0.7326 MDMin: 3 12:24:48 -3581.387210 0.3821 MDMin: 4 12:24:49 -3581.409196 0.3016 MDMin: 5 12:24:50 -3581.422895 0.2976 MDMin: 6 12:24:51 -3581.432141 0.3277 MDMin: 7 12:24:52 -3581.437729 0.3366 MDMin: 8 12:24:53 -3581.442584 0.3649 MDMin: 9 12:24:54 -3581.445527 0.3451 MDMin: 10 12:24:56 -3581.447477 0.2588 MDMin: 11 12:24:57 -3581.448576 0.3307 MDMin: 12 12:24:58 -3581.451035 0.3567 MDMin: 13 12:24:58 -3581.452082 0.4005 MDMin: 14 12:24:59 -3581.452784 0.5140 MDMin: 15 12:25:00 -3581.453255 0.8075 MDMin: 16 12:25:01 -3581.454139 0.9747 MDMin: 17 12:25:01 -3581.454879 0.9224 MDMin: 18 12:25:02 -3581.455366 0.6400 MDMin: 19 12:25:03 -3581.455764 0.4899 MDMin: 20 12:25:03 -3581.456002 0.4710 MDMin: 21 12:25:04 -3581.456228 0.4387 MDMin: 22 12:25:05 -3581.456443 0.3973 MDMin: 23 12:25:06 -3581.456586 0.3663 MDMin: 24 12:25:07 -3581.456707 0.3366 MDMin: 25 12:25:08 -3581.456860 0.2954 MDMin: 26 12:25:09 -3581.457003 0.2551 MDMin: 27 12:25:10 -3581.457093 0.2297 MDMin: 28 12:25:10 -3581.457174 0.2066 MDMin: 29 12:25:12 -3581.457279 0.1963 MDMin: 30 12:25:12 -3581.457380 0.2339 MDMin: 31 12:25:13 -3581.457445 0.2640 MDMin: 32 12:25:14 -3581.457503 0.2936 MDMin: 33 12:25:15 -3581.457576 0.3353 MDMin: 34 12:25:15 -3581.457648 0.3729 MDMin: 35 12:25:16 -3581.457700 0.3878 MDMin: 36 12:25:17 -3581.457741 0.3870 MDMin: 37 12:25:17 -3581.457792 0.3619 MDMin: 38 12:25:18 -3581.457844 0.3055 MDMin: 39 12:25:19 -3581.457881 0.2484 MDMin: 40 12:25:20 -3581.457911 0.2034 MDMin: 41 12:25:21 -3581.457950 0.1465 MDMin: 42 12:25:22 -3581.457992 0.1679 MDMin: 43 12:25:23 -3581.458021 0.1873 MDMin: 44 12:25:24 -3581.458045 0.2070 MDMin: 45 12:25:26 -3581.458076 0.2378 MDMin: 46 12:25:27 -3581.458110 0.2788 MDMin: 47 12:25:28 -3581.458136 0.3169 MDMin: 48 12:25:28 -3581.458156 0.3507 MDMin: 49 12:25:30 -3581.458179 0.3911 MDMin: 50 12:25:31 -3581.458205 0.4341 MDMin: 51 12:25:32 -3581.458227 0.4639 MDMin: 52 12:25:33 -3581.458244 0.4787 MDMin: 53 12:25:34 -3581.458262 0.4829 MDMin: 54 12:25:36 -3581.458282 0.4714 MDMin: 55 12:25:36 -3581.458300 0.4481 MDMin: 56 12:25:37 -3581.458314 0.4227 MDMin: 57 12:25:38 -3581.458330 0.3901 MDMin: 58 12:25:39 -3581.458347 0.3496 MDMin: 59 12:25:40 -3581.458362 0.3151 MDMin: 60 12:25:41 -3581.458374 0.2888 MDMin: 61 12:25:42 -3581.458388 0.2589 MDMin: 62 12:25:43 -3581.458404 0.2275 MDMin: 63 12:25:43 -3581.458417 0.2052 MDMin: 64 12:25:44 -3581.458428 0.1890 MDMin: 65 12:25:45 -3581.458441 0.1698 MDMin: 66 12:25:45 -3581.458456 0.1503 MDMin: 67 12:25:45 -3581.458468 0.1377 MDMin: 68 12:25:46 -3581.458477 0.1287 MDMin: 69 12:25:46 -3581.458490 0.1170 MDMin: 70 12:25:47 -3581.458505 0.1051 MDMin: 71 12:25:48 -3581.458516 0.0979 MDMin: 72 12:25:48 -3581.458524 0.0928 MDMin: 73 12:25:49 -3581.458536 0.0855 MDMin: 74 12:25:50 -3581.458552 0.0778 MDMin: 75 12:25:51 -3581.458562 0.0733 MDMin: 76 12:25:52 -3581.458569 0.0704 MDMin: 77 12:25:52 -3581.458581 0.0657 MDMin: 78 12:25:52 -3581.458598 0.0602 MDMin: 79 12:25:53 -3581.458608 0.0572 MDMin: 80 12:25:54 -3581.458614 0.0556 MDMin: 81 12:25:55 -3581.458627 0.0523 MDMin: 82 12:25:55 -3581.458646 0.0479 MDMin: 83 12:25:55 -3581.458660 0.0452 MDMin: 84 12:25:55 -3581.458666 0.0443 MDMin: 85 12:25:56 -3581.458679 0.0421 MDMin: 86 12:25:56 -3581.458700 0.0405 MDMin: 87 12:25:57 -3581.458728 0.0408 MDMin: 88 12:25:58 -3581.458737 0.0409 MDMin: 89 12:25:58 -3581.458742 0.0409 MDMin: 90 12:25:59 -3581.458756 0.0409 MDMin: 91 12:26:00 -3581.458776 0.0408 MDMin: 92 12:26:02 -3581.458786 0.0408 MDMin: 93 12:26:02 -3581.458790 0.0407 MDMin: 94 12:26:04 -3581.458804 0.0406 MDMin: 95 12:26:05 -3581.458825 0.0403 MDMin: 96 12:26:06 -3581.458838 0.0401 MDMin: 97 12:26:07 -3581.458842 0.0400 MDMin: 98 12:26:08 -3581.458429 0.5754 MDMin: 99 12:26:09 -3581.457955 0.5871 MDMin: 100 12:26:10 -3581.457036 0.6090 MDMin: 101 12:26:10 -3581.455936 0.6007 MDMin: 102 12:26:11 -3581.455008 0.4388 MDMin: 103 12:26:11 -3581.454595 0.6767 MDMin: 104 12:26:11 -3581.454470 0.8470 MDMin: 105 12:26:11 -3581.454321 0.9443 MDMin: 106 12:26:12 -3581.454186 0.3133 MDMin: 107 12:26:12 -3581.454144 0.2620 MDMin: 108 12:26:13 -3581.454146 0.2668 MDMin: 109 12:26:14 -3581.454203 0.3290 MDMin: 110 12:26:14 -3581.454282 0.3609 MDMin: 111 12:26:15 -3581.454375 0.3713 MDMin: 112 12:26:16 -3581.454546 0.4380 MDMin: 113 12:26:16 -3581.454809 0.5452 MDMin: 114 12:26:17 -3581.455071 0.6497 MDMin: 115 12:26:18 -3581.455282 0.7282 MDMin: 116 12:26:18 -3581.455558 0.8099 MDMin: 117 12:26:19 -3581.455941 0.8684 MDMin: 118 12:26:20 -3581.456345 0.8531 MDMin: 119 12:26:21 -3581.456648 0.7972 MDMin: 120 12:26:22 -3581.456952 0.7175 MDMin: 121 12:26:23 -3581.457376 0.5910 MDMin: 122 12:26:24 -3581.457826 0.4648 MDMin: 123 12:26:25 -3581.458119 0.3961 MDMin: 124 12:26:25 -3581.458474 0.3241 MDMin: 125 12:26:26 -3581.458996 0.2373 MDMin: 126 12:26:27 -3581.459480 0.1782 MDMin: 127 12:26:27 -3581.459779 0.1573 MDMin: 128 12:26:28 -3581.460220 0.1731 MDMin: 129 12:26:29 -3581.460857 0.1991 MDMin: 130 12:26:30 -3581.461423 0.2256 MDMin: 131 12:26:30 -3581.461784 0.2437 MDMin: 132 12:26:31 -3581.462265 0.2679 MDMin: 133 12:26:31 -3581.462958 0.3006 MDMin: 134 12:26:31 -3581.463669 0.3280 MDMin: 135 12:26:32 -3581.464209 0.3417 MDMin: 136 12:26:32 -3581.464811 0.3487 MDMin: 137 12:26:33 -3581.465649 0.3451 MDMin: 138 12:26:34 -3581.465523 0.2642 MDMin: 139 12:26:35 -3581.464725 0.2782 MDMin: 140 12:26:36 -3581.463543 0.3814 MDMin: 141 12:26:37 -3581.462120 0.2686 MDMin: 142 12:26:38 -3581.461022 0.3504 MDMin: 143 12:26:38 -3581.460436 0.4119 MDMin: 144 12:26:39 -3581.459666 0.5096 MDMin: 145 12:26:40 -3581.458701 0.6647 MDMin: 146 12:26:41 -3581.457855 0.8268 MDMin: 147 12:26:41 -3581.457311 0.9266 MDMin: 148 12:26:42 -3581.456894 0.9622 MDMin: 149 12:26:43 -3581.456446 0.9141 MDMin: 150 12:26:43 -3581.456024 0.7732 MDMin: 151 12:26:44 -3581.455788 0.6311 MDMin: 152 12:26:45 -3581.455646 0.5158 MDMin: 153 12:26:46 -3581.455454 0.3861 MDMin: 154 12:26:46 -3581.455286 0.2959 MDMin: 155 12:26:47 -3581.455235 0.2792 MDMin: 156 12:26:48 -3581.455221 0.2526 MDMin: 157 12:26:49 -3581.455218 0.2061 MDMin: 158 12:26:50 -3581.455267 0.1524 MDMin: 159 12:26:50 -3581.455356 0.1952 MDMin: 160 12:26:51 -3581.455457 0.2397 MDMin: 161 12:26:52 -3581.455619 0.3048 MDMin: 162 12:26:52 -3581.455857 0.3624 MDMin: 163 12:26:53 -3581.456092 0.3625 MDMin: 164 12:26:54 -3581.456289 0.3272 MDMin: 165 12:26:55 -3581.456543 0.2578 MDMin: 166 12:26:55 -3581.456882 0.1656 MDMin: 167 12:26:56 -3581.457177 0.1251 MDMin: 168 12:26:57 -3581.457408 0.1316 MDMin: 169 12:26:58 -3581.457757 0.1426 MDMin: 170 12:26:58 -3581.458220 0.1597 MDMin: 171 12:26:59 -3581.458584 0.1757 MDMin: 172 12:27:00 -3581.458849 0.1887 MDMin: 173 12:27:00 -3581.459250 0.2099 MDMin: 174 12:27:01 -3581.459792 0.2403 MDMin: 175 12:27:02 -3581.460259 0.2671 MDMin: 176 12:27:03 -3581.460595 0.2856 MDMin: 177 12:27:03 -3581.461036 0.3070 MDMin: 178 12:27:04 -3581.461644 0.3290 MDMin: 179 12:27:04 -3581.462263 0.3396 MDMin: 180 12:27:05 -3581.462809 0.3381 MDMin: 181 12:27:06 -3581.463410 0.3314 MDMin: 182 12:27:06 -3581.464143 0.3160 MDMin: 183 12:27:07 -3581.464915 0.2824 MDMin: 184 12:27:07 -3581.465619 0.2557 MDMin: 185 12:27:08 -3581.466363 0.2372 MDMin: 186 12:27:09 -3581.467196 0.2296 MDMin: 187 12:27:09 -3581.468016 0.2181 MDMin: 188 12:27:10 -3581.468786 0.1846 MDMin: 189 12:27:11 -3581.469606 0.1490 MDMin: 190 12:27:11 -3581.470516 0.1398 MDMin: 191 12:27:12 -3581.471417 0.1228 MDMin: 192 12:27:12 -3581.472282 0.1013 MDMin: 193 12:27:13 -3581.473206 0.0833 MDMin: 194 12:27:13 -3581.474205 0.0876 MDMin: 195 12:27:14 -3581.475164 0.0922 MDMin: 196 12:27:14 -3581.476081 0.0969 MDMin: 197 12:27:15 -3581.477060 0.1025 MDMin: 198 12:27:16 -3581.478087 0.1089 MDMin: 199 12:27:17 -3581.479056 0.1157 MDMin: 200 12:27:17 -3581.479984 0.1228 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3581.996680 Iterations: 16 Function evaluations: 32 Formation Energy: 3.5888770310098153 Migration Energy: -0.29740324426893494 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -0.2758010384299041, 3.5888770310093605] [4, -0.291977506908097, 3.5888770310093605] [5, -0.29740324426893494, 3.5888770310098153] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-0.2758010384299041, -0.291977506908097] Fitting Results: (array([-0.30378196, 0.7554848 ]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-0.291977506908097, -0.29740324426893494] Fitting Results: (array([-0.30309582, 0.71157211]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-0.2758010384299041, -0.291977506908097, -0.29740324426893494] Fitting Results: (array([-0.3034878 , 0.74645699]), array([3.78017275e-08]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [3.5888770310093605, 3.5888770310093605] Fitting Results: (array([ 3.58887703e+00, -2.93968027e-14]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.5888770310093605, 3.5888770310098153] Fitting Results: (array([ 3.58887703e+00, -5.97150037e-11]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [3.5888770310093605, 3.5888770310093605, 3.5888770310098153] Fitting Results: (array([ 3.58887703e+00, -1.22151284e-11]), array([6.98603501e-26]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.30309582117210904, 0.00039197584417510756] Vacancy Formation Energy: [3.5888770310102904, 5.289102489314246e-13] 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" -0.30309582117210904 "source-unit" "eV" "source-std-uncert-value" 0.00039197584417510756 } "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" [ "diamond" ] } "host-a" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071834564 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 3.5888770310102904 "source-unit" "eV" "source-std-uncert-value" 5.289102489314246e-13 } "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" [ "diamond" ] } "host-a" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071834564 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -28.711016248074912 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177976071834564 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177976071834564 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]