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 Three_Body_Stillinger_Weber_Zhang_Silicene_Model2_Si__MO_475612090600_003 diamond [5.177976071830001] 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 01:52:31 -766.805143 1.9825 MDMin: 1 01:52:31 -767.211427 1.5612 MDMin: 2 01:52:31 -767.599056 0.7326 MDMin: 3 01:52:31 -767.707618 0.3821 MDMin: 4 01:52:31 -767.729595 0.3016 MDMin: 5 01:52:31 -767.743209 0.2976 MDMin: 6 01:52:31 -767.752202 0.3278 MDMin: 7 01:52:31 -767.757521 0.3357 MDMin: 8 01:52:31 -767.762032 0.3633 MDMin: 9 01:52:31 -767.764629 0.3442 MDMin: 10 01:52:31 -767.766164 0.2597 MDMin: 11 01:52:32 -767.767071 0.3273 MDMin: 12 01:52:32 -767.769223 0.3508 MDMin: 13 01:52:32 -767.769952 0.3926 MDMin: 14 01:52:32 -767.770351 0.4879 MDMin: 15 01:52:32 -767.770543 0.7780 MDMin: 16 01:52:32 -767.771270 0.9619 MDMin: 17 01:52:32 -767.771792 0.9437 MDMin: 18 01:52:32 -767.772090 0.6537 MDMin: 19 01:52:32 -767.772397 0.4973 MDMin: 20 01:52:32 -767.772551 0.4846 MDMin: 21 01:52:32 -767.772670 0.4563 MDMin: 22 01:52:32 -767.772782 0.4128 MDMin: 23 01:52:33 -767.772848 0.3823 MDMin: 24 01:52:33 -767.772896 0.3537 MDMin: 25 01:52:33 -767.772964 0.3043 MDMin: 26 01:52:33 -767.773029 0.2485 MDMin: 27 01:52:33 -767.773062 0.2181 MDMin: 28 01:52:33 -767.773087 0.1943 MDMin: 29 01:52:33 -767.773128 0.1532 MDMin: 30 01:52:33 -767.773171 0.1217 MDMin: 31 01:52:33 -767.773193 0.1375 MDMin: 32 01:52:33 -767.773207 0.1485 MDMin: 33 01:52:33 -767.773232 0.1782 MDMin: 34 01:52:34 -767.773262 0.2295 MDMin: 35 01:52:34 -767.773281 0.2757 MDMin: 36 01:52:34 -767.773290 0.2988 MDMin: 37 01:52:34 -767.773304 0.3395 MDMin: 38 01:52:34 -767.773321 0.3898 MDMin: 39 01:52:34 -767.773335 0.4100 MDMin: 40 01:52:34 -767.773343 0.3986 MDMin: 41 01:52:34 -767.773351 0.3689 MDMin: 42 01:52:34 -767.773362 0.3292 MDMin: 43 01:52:34 -767.773372 0.3833 MDMin: 44 01:52:34 -767.773379 0.4249 MDMin: 45 01:52:34 -767.773386 0.4619 MDMin: 46 01:52:35 -767.773394 0.5021 MDMin: 47 01:52:35 -767.773403 0.5269 MDMin: 48 01:52:35 -767.773409 0.5283 MDMin: 49 01:52:35 -767.773415 0.5164 MDMin: 50 01:52:35 -767.773422 0.4851 MDMin: 51 01:52:35 -767.773430 0.4354 MDMin: 52 01:52:35 -767.773435 0.3939 MDMin: 53 01:52:35 -767.773441 0.3575 MDMin: 54 01:52:35 -767.773448 0.3067 MDMin: 55 01:52:35 -767.773455 0.2550 MDMin: 56 01:52:35 -767.773461 0.2255 MDMin: 57 01:52:35 -767.773466 0.2011 MDMin: 58 01:52:36 -767.773473 0.1666 MDMin: 59 01:52:36 -767.773482 0.1347 MDMin: 60 01:52:36 -767.773487 0.1197 MDMin: 61 01:52:36 -767.773492 0.1073 MDMin: 62 01:52:36 -767.773501 0.0882 MDMin: 63 01:52:36 -767.773511 0.0701 MDMin: 64 01:52:36 -767.773516 0.0625 MDMin: 65 01:52:36 -767.773521 0.0572 MDMin: 66 01:52:36 -767.773530 0.0486 MDMin: 67 01:52:36 -767.773544 0.0448 MDMin: 68 01:52:36 -767.773551 0.0427 MDMin: 69 01:52:37 -767.773555 0.0418 MDMin: 70 01:52:37 -767.773566 0.0390 MDMin: 71 01:52:37 -767.773582 0.0360 MDMin: 72 01:52:37 -767.773591 0.0369 MDMin: 73 01:52:37 -767.773595 0.0371 MDMin: 74 01:52:37 -767.773607 0.0379 MDMin: 75 01:52:37 -767.773622 0.0386 MDMin: 76 01:52:37 -767.773630 0.0388 MDMin: 77 01:52:37 -767.773634 0.0388 MDMin: 78 01:52:37 -767.773646 0.0390 MDMin: 79 01:52:37 -767.773665 0.0391 MDMin: 80 01:52:37 -767.773678 0.0389 MDMin: 81 01:52:38 -767.773682 0.0389 MDMin: 82 01:52:38 -767.773696 0.0387 MDMin: 83 01:52:38 -767.773716 0.0383 MDMin: 84 01:52:38 -767.773727 0.0381 MDMin: 85 01:52:38 -767.773731 0.0379 MDMin: 86 01:52:38 -767.773745 0.0376 MDMin: 87 01:52:38 -767.773765 0.0370 MDMin: 88 01:52:38 -767.773777 0.0367 MDMin: 89 01:52:38 -767.773782 0.0366 MDMin: 90 01:52:38 -767.773796 0.0361 MDMin: 91 01:52:38 -767.773818 0.0355 MDMin: 92 01:52:38 -767.773831 0.0351 MDMin: 93 01:52:38 -767.773836 0.0350 MDMin: 94 01:52:39 -767.773850 0.0346 MDMin: 95 01:52:39 -767.773872 0.0340 MDMin: 96 01:52:39 -767.773892 0.0334 MDMin: 97 01:52:39 -767.773899 0.0332 MDMin: 98 01:52:39 -767.773908 0.0330 MDMin: 99 01:52:39 -767.773921 0.0326 MDMin: 100 01:52:39 -767.773531 0.5987 MDMin: 101 01:52:39 -767.773152 0.6227 MDMin: 102 01:52:39 -767.772431 0.6562 MDMin: 103 01:52:39 -767.771631 0.5994 MDMin: 104 01:52:39 -767.771027 0.3642 MDMin: 105 01:52:39 -767.770851 0.4016 MDMin: 106 01:52:40 -767.770769 0.4796 MDMin: 107 01:52:40 -767.770618 0.7233 MDMin: 108 01:52:40 -767.770502 0.9645 MDMin: 109 01:52:40 -767.770481 0.2855 MDMin: 110 01:52:40 -767.770530 0.3485 MDMin: 111 01:52:40 -767.770655 0.3841 MDMin: 112 01:52:40 -767.770824 0.5093 MDMin: 113 01:52:40 -767.770949 0.5857 MDMin: 114 01:52:40 -767.771081 0.6763 MDMin: 115 01:52:40 -767.771286 0.7902 MDMin: 116 01:52:40 -767.771546 0.8900 MDMin: 117 01:52:41 -767.771780 0.9129 MDMin: 118 01:52:41 -767.771983 0.8847 MDMin: 119 01:52:41 -767.772234 0.7970 MDMin: 120 01:52:41 -767.772545 0.6551 MDMin: 121 01:52:41 -767.772824 0.5295 MDMin: 122 01:52:41 -767.773062 0.4395 MDMin: 123 01:52:41 -767.773395 0.3479 MDMin: 124 01:52:41 -767.773826 0.3645 MDMin: 125 01:52:41 -767.774193 0.3676 MDMin: 126 01:52:41 -767.774510 0.3626 MDMin: 127 01:52:41 -767.775000 0.3432 MDMin: 128 01:52:42 -767.775667 0.3012 MDMin: 129 01:52:42 -767.776215 0.2624 MDMin: 130 01:52:42 -767.776654 0.2319 MDMin: 131 01:52:42 -767.777414 0.1941 MDMin: 132 01:52:42 -767.778509 0.1331 MDMin: 133 01:52:42 -767.779206 0.1009 MDMin: 134 01:52:42 -767.779687 0.0831 MDMin: 135 01:52:42 -767.780864 0.0730 MDMin: 136 01:52:42 -767.782416 0.3292 MDMin: 137 01:52:42 -767.781453 0.2440 MDMin: 138 01:52:42 -767.779619 0.3021 MDMin: 139 01:52:43 -767.777619 0.4035 MDMin: 140 01:52:43 -767.776447 0.5235 MDMin: 141 01:52:43 -767.775847 0.6168 MDMin: 142 01:52:43 -767.775061 0.7537 MDMin: 143 01:52:43 -767.774090 0.9178 MDMin: 144 01:52:43 -767.773192 0.9842 MDMin: 145 01:52:43 -767.772669 0.9212 MDMin: 146 01:52:43 -767.772372 0.8104 MDMin: 147 01:52:43 -767.771934 0.6328 MDMin: 148 01:52:43 -767.771469 0.4387 MDMin: 149 01:52:43 -767.771282 0.3381 MDMin: 150 01:52:43 -767.771100 0.2631 MDMin: 151 01:52:44 -767.770818 0.1690 MDMin: 152 01:52:44 -767.770561 0.1418 MDMin: 153 01:52:44 -767.770484 0.1693 MDMin: 154 01:52:44 -767.770413 0.2022 MDMin: 155 01:52:44 -767.770333 0.2548 MDMin: 156 01:52:44 -767.770298 0.3074 MDMin: 157 01:52:44 -767.770320 0.3216 MDMin: 158 01:52:44 -767.770371 0.3131 MDMin: 159 01:52:44 -767.770444 0.2738 MDMin: 160 01:52:44 -767.770572 0.1966 MDMin: 161 01:52:44 -767.770711 0.1360 MDMin: 162 01:52:45 -767.770823 0.1443 MDMin: 163 01:52:45 -767.770984 0.1572 MDMin: 164 01:52:45 -767.771226 0.1781 MDMin: 165 01:52:45 -767.771465 0.2324 MDMin: 166 01:52:45 -767.771649 0.2831 MDMin: 167 01:52:45 -767.771869 0.3384 MDMin: 168 01:52:45 -767.772167 0.3826 MDMin: 169 01:52:45 -767.772493 0.3740 MDMin: 170 01:52:45 -767.772764 0.3334 MDMin: 171 01:52:45 -767.773015 0.3304 MDMin: 172 01:52:45 -767.773338 0.3367 MDMin: 173 01:52:46 -767.773706 0.3319 MDMin: 174 01:52:46 -767.774089 0.3156 MDMin: 175 01:52:46 -767.774485 0.2907 MDMin: 176 01:52:46 -767.774882 0.2719 MDMin: 177 01:52:46 -767.775312 0.2562 MDMin: 178 01:52:46 -767.775790 0.2194 MDMin: 179 01:52:46 -767.776284 0.1967 MDMin: 180 01:52:46 -767.776790 0.1615 MDMin: 181 01:52:46 -767.777346 0.1327 MDMin: 182 01:52:46 -767.777944 0.1175 MDMin: 183 01:52:46 -767.778537 0.1046 MDMin: 184 01:52:46 -767.779133 0.0885 MDMin: 185 01:52:47 -767.779765 0.0789 MDMin: 186 01:52:47 -767.780382 0.0785 MDMin: 187 01:52:47 -767.780955 0.0644 MDMin: 188 01:52:47 -767.781560 0.0640 MDMin: 189 01:52:47 -767.782226 0.0634 MDMin: 190 01:52:47 -767.782871 0.0626 MDMin: 191 01:52:47 -767.783482 0.0617 MDMin: 192 01:52:47 -767.784146 0.0614 MDMin: 193 01:52:47 -767.784849 0.0620 MDMin: 194 01:52:47 -767.785499 0.0625 MDMin: 195 01:52:47 -767.786119 0.0630 MDMin: 196 01:52:48 -767.786793 0.0636 MDMin: 197 01:52:48 -767.787481 0.0642 MDMin: 198 01:52:48 -767.788099 0.0648 MDMin: 199 01:52:48 -767.788695 0.0653 [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: 3.58887703101 Migration Energy: -0.275801547048 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 01:52:49 -1829.112744 1.9825 MDMin: 1 01:52:49 -1829.519028 1.5612 MDMin: 2 01:52:49 -1829.906657 0.7326 MDMin: 3 01:52:50 -1830.015219 0.3821 MDMin: 4 01:52:50 -1830.037205 0.3016 MDMin: 5 01:52:50 -1830.050904 0.2976 MDMin: 6 01:52:50 -1830.060150 0.3277 MDMin: 7 01:52:50 -1830.065733 0.3366 MDMin: 8 01:52:51 -1830.070576 0.3649 MDMin: 9 01:52:51 -1830.073491 0.3451 MDMin: 10 01:52:51 -1830.075399 0.2588 MDMin: 11 01:52:51 -1830.076459 0.3306 MDMin: 12 01:52:51 -1830.078864 0.3565 MDMin: 13 01:52:52 -1830.079853 0.4001 MDMin: 14 01:52:52 -1830.080494 0.5111 MDMin: 15 01:52:52 -1830.080906 0.8036 MDMin: 16 01:52:52 -1830.081733 0.9726 MDMin: 17 01:52:52 -1830.082419 0.9234 MDMin: 18 01:52:53 -1830.082859 0.6409 MDMin: 19 01:52:53 -1830.083222 0.4908 MDMin: 20 01:52:53 -1830.083430 0.4731 MDMin: 21 01:52:53 -1830.083618 0.4419 MDMin: 22 01:52:53 -1830.083796 0.4014 MDMin: 23 01:52:53 -1830.083910 0.3714 MDMin: 24 01:52:54 -1830.084006 0.3421 MDMin: 25 01:52:54 -1830.084127 0.3006 MDMin: 26 01:52:54 -1830.084237 0.2593 MDMin: 27 01:52:54 -1830.084304 0.2333 MDMin: 28 01:52:54 -1830.084365 0.2094 MDMin: 29 01:52:55 -1830.084443 0.1787 MDMin: 30 01:52:55 -1830.084516 0.2136 MDMin: 31 01:52:55 -1830.084563 0.2414 MDMin: 32 01:52:55 -1830.084603 0.2697 MDMin: 33 01:52:55 -1830.084655 0.3128 MDMin: 34 01:52:56 -1830.084705 0.3570 MDMin: 35 01:52:56 -1830.084740 0.3819 MDMin: 36 01:52:56 -1830.084769 0.3923 MDMin: 37 01:52:56 -1830.084803 0.3847 MDMin: 38 01:52:56 -1830.084838 0.3433 MDMin: 39 01:52:57 -1830.084863 0.2899 MDMin: 40 01:52:57 -1830.084883 0.2434 MDMin: 41 01:52:57 -1830.084908 0.1767 MDMin: 42 01:52:57 -1830.084935 0.1882 MDMin: 43 01:52:57 -1830.084954 0.2112 MDMin: 44 01:52:58 -1830.084969 0.2341 MDMin: 45 01:52:58 -1830.084989 0.2686 MDMin: 46 01:52:58 -1830.085010 0.3136 MDMin: 47 01:52:58 -1830.085027 0.3550 MDMin: 48 01:52:58 -1830.085040 0.3902 MDMin: 49 01:52:59 -1830.085055 0.4292 MDMin: 50 01:52:59 -1830.085071 0.4664 MDMin: 51 01:52:59 -1830.085085 0.4876 MDMin: 52 01:52:59 -1830.085096 0.4934 MDMin: 53 01:52:59 -1830.085108 0.4870 MDMin: 54 01:53:00 -1830.085121 0.4645 MDMin: 55 01:53:00 -1830.085132 0.4336 MDMin: 56 01:53:00 -1830.085142 0.4040 MDMin: 57 01:53:00 -1830.085152 0.3684 MDMin: 58 01:53:00 -1830.085163 0.3264 MDMin: 59 01:53:00 -1830.085173 0.2920 MDMin: 60 01:53:01 -1830.085181 0.2660 MDMin: 61 01:53:01 -1830.085191 0.2368 MDMin: 62 01:53:01 -1830.085202 0.2064 MDMin: 63 01:53:01 -1830.085211 0.1848 MDMin: 64 01:53:01 -1830.085218 0.1690 MDMin: 65 01:53:02 -1830.085227 0.1503 MDMin: 66 01:53:02 -1830.085238 0.1314 MDMin: 67 01:53:02 -1830.085246 0.1190 MDMin: 68 01:53:02 -1830.085253 0.1100 MDMin: 69 01:53:02 -1830.085262 0.0984 MDMin: 70 01:53:03 -1830.085273 0.0866 MDMin: 71 01:53:03 -1830.085281 0.0794 MDMin: 72 01:53:03 -1830.085287 0.0743 MDMin: 73 01:53:03 -1830.085296 0.0670 MDMin: 74 01:53:03 -1830.085308 0.0592 MDMin: 75 01:53:04 -1830.085316 0.0549 MDMin: 76 01:53:04 -1830.085321 0.0520 MDMin: 77 01:53:04 -1830.085331 0.0473 MDMin: 78 01:53:04 -1830.085344 0.0418 MDMin: 79 01:53:04 -1830.085352 0.0390 MDMin: 80 01:53:05 -1830.085357 0.0376 MDMin: 81 01:53:05 -1830.085368 0.0366 MDMin: 82 01:53:05 -1830.085385 0.0377 MDMin: 83 01:53:05 -1830.085401 0.0385 MDMin: 84 01:53:05 -1830.085405 0.0387 MDMin: 85 01:53:06 -1830.085415 0.0390 MDMin: 86 01:53:06 -1830.085432 0.0395 MDMin: 87 01:53:06 -1830.085450 0.0397 MDMin: 88 01:53:06 -1830.085456 0.0398 MDMin: 89 01:53:06 -1830.085461 0.0398 MDMin: 90 01:53:06 -1830.085473 0.0398 MDMin: 91 01:53:07 -1830.085493 0.0397 MDMin: 92 01:53:07 -1830.085514 0.0394 MDMin: 93 01:53:07 -1830.085519 0.0394 MDMin: 94 01:53:07 -1830.085524 0.0393 MDMin: 95 01:53:07 -1830.085537 0.0391 MDMin: 96 01:53:07 -1830.085558 0.0386 MDMin: 97 01:53:08 -1830.085586 0.0380 MDMin: 98 01:53:08 -1830.085596 0.0378 MDMin: 99 01:53:08 -1830.085600 0.0377 MDMin: 100 01:53:08 -1830.085614 0.0373 MDMin: 101 01:53:08 -1830.085011 0.5748 MDMin: 102 01:53:08 -1830.084612 0.5922 MDMin: 103 01:53:09 -1830.083853 0.6210 MDMin: 104 01:53:09 -1830.083021 0.6119 MDMin: 105 01:53:09 -1830.082497 0.4939 MDMin: 106 01:53:09 -1830.082355 0.4342 MDMin: 107 01:53:09 -1830.082210 0.5219 MDMin: 108 01:53:09 -1830.082052 0.7969 MDMin: 109 01:53:10 -1830.081973 0.9121 MDMin: 110 01:53:10 -1830.081997 0.2172 MDMin: 111 01:53:10 -1830.082018 0.2212 MDMin: 112 01:53:10 -1830.082150 0.2957 MDMin: 113 01:53:10 -1830.082255 0.3295 MDMin: 114 01:53:10 -1830.082389 0.3607 MDMin: 115 01:53:11 -1830.082636 0.4184 MDMin: 116 01:53:11 -1830.082987 0.5304 MDMin: 117 01:53:11 -1830.083297 0.6346 MDMin: 118 01:53:11 -1830.083531 0.7121 MDMin: 119 01:53:11 -1830.083863 0.8045 MDMin: 120 01:53:11 -1830.084325 0.8772 MDMin: 121 01:53:12 -1830.084781 0.8697 MDMin: 122 01:53:12 -1830.085094 0.8201 MDMin: 123 01:53:12 -1830.085430 0.7403 MDMin: 124 01:53:12 -1830.085897 0.6079 MDMin: 125 01:53:12 -1830.086351 0.4839 MDMin: 126 01:53:12 -1830.086638 0.4169 MDMin: 127 01:53:13 -1830.087041 0.3338 MDMin: 128 01:53:13 -1830.087615 0.2377 MDMin: 129 01:53:13 -1830.088070 0.1825 MDMin: 130 01:53:13 -1830.088356 0.1692 MDMin: 131 01:53:13 -1830.088864 0.1888 MDMin: 132 01:53:13 -1830.089605 0.2211 MDMin: 133 01:53:13 -1830.090205 0.2501 MDMin: 134 01:53:14 -1830.090540 0.2668 MDMin: 135 01:53:14 -1830.091084 0.2926 MDMin: 136 01:53:14 -1830.091909 0.3257 MDMin: 137 01:53:14 -1830.092729 0.3459 MDMin: 138 01:53:14 -1830.093269 0.3503 MDMin: 139 01:53:14 -1830.093914 0.3467 MDMin: 140 01:53:15 -1830.093468 0.2818 MDMin: 141 01:53:15 -1830.092276 0.2833 MDMin: 142 01:53:15 -1830.091003 0.3691 MDMin: 143 01:53:15 -1830.089801 0.2807 MDMin: 144 01:53:15 -1830.088897 0.3466 MDMin: 145 01:53:15 -1830.088093 0.4234 MDMin: 146 01:53:15 -1830.087164 0.5361 MDMin: 147 01:53:16 -1830.086229 0.6806 MDMin: 148 01:53:16 -1830.085462 0.8191 MDMin: 149 01:53:16 -1830.084829 0.9231 MDMin: 150 01:53:16 -1830.084226 0.9647 MDMin: 151 01:53:16 -1830.083660 0.9062 MDMin: 152 01:53:16 -1830.083223 0.7752 MDMin: 153 01:53:17 -1830.082939 0.6390 MDMin: 154 01:53:17 -1830.082662 0.5014 MDMin: 155 01:53:17 -1830.082383 0.3695 MDMin: 156 01:53:17 -1830.082183 0.2997 MDMin: 157 01:53:17 -1830.082060 0.3108 MDMin: 158 01:53:17 -1830.081946 0.2993 MDMin: 159 01:53:17 -1830.081861 0.2607 MDMin: 160 01:53:18 -1830.081836 0.2104 MDMin: 161 01:53:18 -1830.081854 0.1659 MDMin: 162 01:53:18 -1830.081896 0.1169 MDMin: 163 01:53:18 -1830.081981 0.1217 MDMin: 164 01:53:18 -1830.082096 0.1620 MDMin: 165 01:53:18 -1830.082223 0.2078 MDMin: 166 01:53:19 -1830.082392 0.2704 MDMin: 167 01:53:19 -1830.082616 0.3419 MDMin: 168 01:53:19 -1830.082860 0.3810 MDMin: 169 01:53:19 -1830.083091 0.3669 MDMin: 170 01:53:19 -1830.083334 0.3093 MDMin: 171 01:53:19 -1830.083615 0.2235 MDMin: 172 01:53:19 -1830.083900 0.1596 MDMin: 173 01:53:20 -1830.084159 0.1733 MDMin: 174 01:53:20 -1830.084451 0.1902 MDMin: 175 01:53:20 -1830.084788 0.2115 MDMin: 176 01:53:20 -1830.085109 0.2331 MDMin: 177 01:53:20 -1830.085406 0.2534 MDMin: 178 01:53:20 -1830.085745 0.2760 MDMin: 179 01:53:21 -1830.086139 0.2998 MDMin: 180 01:53:21 -1830.086535 0.3190 MDMin: 181 01:53:21 -1830.086923 0.3318 MDMin: 182 01:53:21 -1830.087365 0.3381 MDMin: 183 01:53:21 -1830.087889 0.3339 MDMin: 184 01:53:21 -1830.088454 0.3280 MDMin: 185 01:53:21 -1830.089005 0.3106 MDMin: 186 01:53:22 -1830.089585 0.2838 MDMin: 187 01:53:22 -1830.090268 0.2414 MDMin: 188 01:53:22 -1830.090990 0.2081 MDMin: 189 01:53:22 -1830.091645 0.2132 MDMin: 190 01:53:22 -1830.092299 0.1950 MDMin: 191 01:53:22 -1830.093000 0.1687 MDMin: 192 01:53:23 -1830.093696 0.1550 MDMin: 193 01:53:23 -1830.094383 0.1346 MDMin: 194 01:53:23 -1830.095110 0.1167 MDMin: 195 01:53:23 -1830.095885 0.0970 MDMin: 196 01:53:23 -1830.096655 0.1001 MDMin: 197 01:53:23 -1830.097417 0.1049 MDMin: 198 01:53:23 -1830.098220 0.1103 MDMin: 199 01:53:24 -1830.099056 0.1165 [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: 3.58887703101 Migration Energy: -0.291977511948 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 01:53:25 -3580.484735 1.9825 MDMin: 1 01:53:25 -3580.891019 1.5612 MDMin: 2 01:53:26 -3581.278648 0.7326 MDMin: 3 01:53:26 -3581.387210 0.3821 MDMin: 4 01:53:26 -3581.409196 0.3016 MDMin: 5 01:53:26 -3581.422895 0.2976 MDMin: 6 01:53:27 -3581.432141 0.3277 MDMin: 7 01:53:27 -3581.437729 0.3366 MDMin: 8 01:53:27 -3581.442584 0.3649 MDMin: 9 01:53:27 -3581.445527 0.3451 MDMin: 10 01:53:28 -3581.447477 0.2588 MDMin: 11 01:53:28 -3581.448576 0.3307 MDMin: 12 01:53:28 -3581.451035 0.3567 MDMin: 13 01:53:28 -3581.452082 0.4005 MDMin: 14 01:53:29 -3581.452784 0.5140 MDMin: 15 01:53:29 -3581.453255 0.8075 MDMin: 16 01:53:29 -3581.454139 0.9747 MDMin: 17 01:53:30 -3581.454879 0.9224 MDMin: 18 01:53:30 -3581.455366 0.6400 MDMin: 19 01:53:30 -3581.455764 0.4899 MDMin: 20 01:53:30 -3581.456002 0.4710 MDMin: 21 01:53:31 -3581.456228 0.4387 MDMin: 22 01:53:31 -3581.456443 0.3973 MDMin: 23 01:53:31 -3581.456586 0.3663 MDMin: 24 01:53:31 -3581.456707 0.3366 MDMin: 25 01:53:32 -3581.456860 0.2954 MDMin: 26 01:53:32 -3581.457003 0.2551 MDMin: 27 01:53:32 -3581.457093 0.2297 MDMin: 28 01:53:32 -3581.457174 0.2066 MDMin: 29 01:53:33 -3581.457279 0.1963 MDMin: 30 01:53:33 -3581.457380 0.2339 MDMin: 31 01:53:33 -3581.457445 0.2640 MDMin: 32 01:53:33 -3581.457503 0.2936 MDMin: 33 01:53:34 -3581.457576 0.3353 MDMin: 34 01:53:34 -3581.457648 0.3729 MDMin: 35 01:53:34 -3581.457700 0.3878 MDMin: 36 01:53:35 -3581.457741 0.3870 MDMin: 37 01:53:35 -3581.457792 0.3619 MDMin: 38 01:53:35 -3581.457844 0.3055 MDMin: 39 01:53:35 -3581.457881 0.2484 MDMin: 40 01:53:36 -3581.457911 0.2034 MDMin: 41 01:53:36 -3581.457950 0.1465 MDMin: 42 01:53:36 -3581.457992 0.1679 MDMin: 43 01:53:36 -3581.458021 0.1873 MDMin: 44 01:53:37 -3581.458045 0.2070 MDMin: 45 01:53:37 -3581.458076 0.2378 MDMin: 46 01:53:37 -3581.458110 0.2788 MDMin: 47 01:53:38 -3581.458136 0.3169 MDMin: 48 01:53:38 -3581.458156 0.3507 MDMin: 49 01:53:38 -3581.458179 0.3911 MDMin: 50 01:53:38 -3581.458205 0.4341 MDMin: 51 01:53:39 -3581.458227 0.4639 MDMin: 52 01:53:39 -3581.458244 0.4787 MDMin: 53 01:53:39 -3581.458262 0.4829 MDMin: 54 01:53:39 -3581.458282 0.4714 MDMin: 55 01:53:40 -3581.458300 0.4481 MDMin: 56 01:53:40 -3581.458314 0.4227 MDMin: 57 01:53:40 -3581.458330 0.3901 MDMin: 58 01:53:40 -3581.458347 0.3496 MDMin: 59 01:53:41 -3581.458362 0.3151 MDMin: 60 01:53:41 -3581.458374 0.2888 MDMin: 61 01:53:41 -3581.458388 0.2589 MDMin: 62 01:53:41 -3581.458404 0.2275 MDMin: 63 01:53:42 -3581.458417 0.2052 MDMin: 64 01:53:42 -3581.458428 0.1890 MDMin: 65 01:53:42 -3581.458441 0.1698 MDMin: 66 01:53:43 -3581.458456 0.1503 MDMin: 67 01:53:43 -3581.458468 0.1377 MDMin: 68 01:53:43 -3581.458477 0.1287 MDMin: 69 01:53:43 -3581.458490 0.1170 MDMin: 70 01:53:44 -3581.458505 0.1051 MDMin: 71 01:53:44 -3581.458516 0.0979 MDMin: 72 01:53:44 -3581.458524 0.0928 MDMin: 73 01:53:44 -3581.458536 0.0855 MDMin: 74 01:53:45 -3581.458552 0.0778 MDMin: 75 01:53:45 -3581.458562 0.0733 MDMin: 76 01:53:45 -3581.458569 0.0704 MDMin: 77 01:53:45 -3581.458581 0.0657 MDMin: 78 01:53:46 -3581.458598 0.0602 MDMin: 79 01:53:46 -3581.458608 0.0572 MDMin: 80 01:53:46 -3581.458614 0.0556 MDMin: 81 01:53:47 -3581.458627 0.0523 MDMin: 82 01:53:47 -3581.458646 0.0479 MDMin: 83 01:53:47 -3581.458660 0.0452 MDMin: 84 01:53:47 -3581.458666 0.0443 MDMin: 85 01:53:48 -3581.458679 0.0421 MDMin: 86 01:53:48 -3581.458700 0.0405 MDMin: 87 01:53:48 -3581.458728 0.0408 MDMin: 88 01:53:48 -3581.458737 0.0409 MDMin: 89 01:53:49 -3581.458742 0.0409 MDMin: 90 01:53:49 -3581.458756 0.0409 MDMin: 91 01:53:49 -3581.458776 0.0408 MDMin: 92 01:53:50 -3581.458786 0.0408 MDMin: 93 01:53:50 -3581.458790 0.0407 MDMin: 94 01:53:50 -3581.458804 0.0406 MDMin: 95 01:53:50 -3581.458825 0.0403 MDMin: 96 01:53:51 -3581.458838 0.0401 MDMin: 97 01:53:51 -3581.458842 0.0400 MDMin: 98 01:53:51 -3581.458429 0.5754 MDMin: 99 01:53:51 -3581.457955 0.5871 MDMin: 100 01:53:52 -3581.457036 0.6090 MDMin: 101 01:53:52 -3581.455936 0.6007 MDMin: 102 01:53:52 -3581.455008 0.4388 MDMin: 103 01:53:53 -3581.454595 0.6767 MDMin: 104 01:53:53 -3581.454470 0.8470 MDMin: 105 01:53:53 -3581.454321 0.9443 MDMin: 106 01:53:53 -3581.454186 0.3133 MDMin: 107 01:53:54 -3581.454144 0.2620 MDMin: 108 01:53:54 -3581.454146 0.2668 MDMin: 109 01:53:54 -3581.454203 0.3290 MDMin: 110 01:53:54 -3581.454282 0.3609 MDMin: 111 01:53:55 -3581.454375 0.3713 MDMin: 112 01:53:55 -3581.454546 0.4380 MDMin: 113 01:53:55 -3581.454809 0.5452 MDMin: 114 01:53:56 -3581.455071 0.6497 MDMin: 115 01:53:56 -3581.455282 0.7282 MDMin: 116 01:53:56 -3581.455558 0.8099 MDMin: 117 01:53:56 -3581.455941 0.8684 MDMin: 118 01:53:57 -3581.456345 0.8531 MDMin: 119 01:53:57 -3581.456648 0.7972 MDMin: 120 01:53:57 -3581.456952 0.7175 MDMin: 121 01:53:58 -3581.457376 0.5910 MDMin: 122 01:53:58 -3581.457826 0.4648 MDMin: 123 01:53:58 -3581.458119 0.3961 MDMin: 124 01:53:58 -3581.458474 0.3241 MDMin: 125 01:53:59 -3581.458996 0.2373 MDMin: 126 01:53:59 -3581.459480 0.1782 MDMin: 127 01:53:59 -3581.459779 0.1573 MDMin: 128 01:54:00 -3581.460220 0.1731 MDMin: 129 01:54:00 -3581.460857 0.1991 MDMin: 130 01:54:00 -3581.461423 0.2256 MDMin: 131 01:54:00 -3581.461784 0.2437 MDMin: 132 01:54:01 -3581.462265 0.2679 MDMin: 133 01:54:01 -3581.462958 0.3006 MDMin: 134 01:54:01 -3581.463669 0.3280 MDMin: 135 01:54:01 -3581.464209 0.3417 MDMin: 136 01:54:02 -3581.464810 0.3487 MDMin: 137 01:54:02 -3581.465649 0.3451 MDMin: 138 01:54:02 -3581.465523 0.2642 MDMin: 139 01:54:02 -3581.464725 0.2782 MDMin: 140 01:54:03 -3581.463543 0.3814 MDMin: 141 01:54:03 -3581.462120 0.2686 MDMin: 142 01:54:03 -3581.461022 0.3504 MDMin: 143 01:54:04 -3581.460436 0.4119 MDMin: 144 01:54:04 -3581.459666 0.5096 MDMin: 145 01:54:04 -3581.458701 0.6647 MDMin: 146 01:54:04 -3581.457855 0.8268 MDMin: 147 01:54:05 -3581.457311 0.9266 MDMin: 148 01:54:05 -3581.456894 0.9622 MDMin: 149 01:54:05 -3581.456446 0.9141 MDMin: 150 01:54:05 -3581.456024 0.7732 MDMin: 151 01:54:06 -3581.455788 0.6311 MDMin: 152 01:54:06 -3581.455646 0.5158 MDMin: 153 01:54:06 -3581.455454 0.3861 MDMin: 154 01:54:06 -3581.455286 0.2959 MDMin: 155 01:54:07 -3581.455235 0.2792 MDMin: 156 01:54:07 -3581.455221 0.2526 MDMin: 157 01:54:07 -3581.455218 0.2061 MDMin: 158 01:54:08 -3581.455267 0.1524 MDMin: 159 01:54:08 -3581.455356 0.1952 MDMin: 160 01:54:08 -3581.455457 0.2397 MDMin: 161 01:54:08 -3581.455619 0.3048 MDMin: 162 01:54:09 -3581.455857 0.3624 MDMin: 163 01:54:09 -3581.456092 0.3625 MDMin: 164 01:54:09 -3581.456289 0.3272 MDMin: 165 01:54:10 -3581.456543 0.2578 MDMin: 166 01:54:10 -3581.456882 0.1656 MDMin: 167 01:54:10 -3581.457177 0.1251 MDMin: 168 01:54:10 -3581.457408 0.1316 MDMin: 169 01:54:11 -3581.457757 0.1426 MDMin: 170 01:54:11 -3581.458220 0.1597 MDMin: 171 01:54:11 -3581.458584 0.1757 MDMin: 172 01:54:12 -3581.458849 0.1887 MDMin: 173 01:54:12 -3581.459250 0.2099 MDMin: 174 01:54:12 -3581.459792 0.2403 MDMin: 175 01:54:13 -3581.460259 0.2671 MDMin: 176 01:54:13 -3581.460595 0.2856 MDMin: 177 01:54:13 -3581.461036 0.3070 MDMin: 178 01:54:13 -3581.461644 0.3290 MDMin: 179 01:54:14 -3581.462263 0.3396 MDMin: 180 01:54:14 -3581.462809 0.3381 MDMin: 181 01:54:14 -3581.463410 0.3314 MDMin: 182 01:54:14 -3581.464143 0.3160 MDMin: 183 01:54:15 -3581.464915 0.2824 MDMin: 184 01:54:15 -3581.465619 0.2557 MDMin: 185 01:54:15 -3581.466363 0.2372 MDMin: 186 01:54:16 -3581.467196 0.2296 MDMin: 187 01:54:16 -3581.468016 0.2181 MDMin: 188 01:54:16 -3581.468786 0.1846 MDMin: 189 01:54:16 -3581.469606 0.1490 MDMin: 190 01:54:17 -3581.470516 0.1398 MDMin: 191 01:54:17 -3581.471417 0.1228 MDMin: 192 01:54:17 -3581.472282 0.1013 MDMin: 193 01:54:18 -3581.473206 0.0833 MDMin: 194 01:54:18 -3581.474205 0.0876 MDMin: 195 01:54:18 -3581.475164 0.0922 MDMin: 196 01:54:18 -3581.476081 0.0969 MDMin: 197 01:54:19 -3581.477060 0.1025 MDMin: 198 01:54:19 -3581.478087 0.1089 MDMin: 199 01:54:19 -3581.479056 0.1157 [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: 3.58887703101 Migration Energy: -0.297403243843 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -0.2758015470475357, 3.5888770310093605] [4, -0.2919775119480619, 3.5888770310093605] [5, -0.2974032438432914, 3.5888770310107247] [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: [-0.2758015470475357, -0.2919775119480619] Fitting Results: (array([-0.30378159, 0.75546128]), 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: [-0.2919775119480619, -0.2974032438432914] Fitting Results: (array([-0.30309582, 0.7115714 ]), 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: [-0.2758015470475357, -0.2919775119480619, -0.2974032438432914] Fitting Results: (array([-0.30348759, 0.74643816]), array([3.77624806e-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, -2.93999813e-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, 3.5888770310107247] Fitting Results: (array([ 3.58887703e+00, -1.78980266e-10]), 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, 3.5888770310107247] Fitting Results: (array([ 3.58887703e+00, -3.67595951e-11]), array([6.27734616e-25]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.30309581501205657, 0.0003917723109398974] Vacancy Formation Energy: [3.588877031012154, 1.5933920849420247e-12] 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" -0.30309581501205657 "source-unit" "eV" "source-std-uncert-value" 0.0003917723109398974 } "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" 5.177976071830001 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071830001 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071830001 "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" 3.588877031012154 "source-unit" "eV" "source-std-uncert-value" 1.5933920849420247e-12 } "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" 5.177976071830001 "source-unit" "angstrom" } "host-b" { "source-value" 5.177976071830001 "source-unit" "angstrom" } "host-c" { "source-value" 5.177976071830001 "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" -28.71101624807491 "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" 5.177976071830001 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177976071830001 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177976071830001 "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" ] } } ]