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: Ge ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000 diamond [5.630324363708497] 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 10:20:36 -896.425705 1.1970 MDMin: 1 10:20:36 -896.504796 0.8922 MDMin: 2 10:20:37 -896.594646 0.4271 MDMin: 3 10:20:37 -896.639469 0.4973 MDMin: 4 10:20:37 -896.666992 0.4364 MDMin: 5 10:20:37 -896.681428 0.3642 MDMin: 6 10:20:37 -896.690984 0.4593 MDMin: 7 10:20:37 -896.696589 0.5151 MDMin: 8 10:20:37 -896.700240 0.3846 MDMin: 9 10:20:37 -896.703607 0.2802 MDMin: 10 10:20:37 -896.706929 0.2462 MDMin: 11 10:20:37 -896.709712 0.2489 MDMin: 12 10:20:37 -896.711975 0.1692 MDMin: 13 10:20:38 -896.714136 0.1697 MDMin: 14 10:20:38 -896.716243 0.1777 MDMin: 15 10:20:38 -896.717994 0.1539 MDMin: 16 10:20:38 -896.719423 0.1433 MDMin: 17 10:20:38 -896.720815 0.1152 MDMin: 18 10:20:38 -896.722163 0.1393 MDMin: 19 10:20:38 -896.723268 0.1129 MDMin: 20 10:20:38 -896.724186 0.1034 MDMin: 21 10:20:38 -896.725109 0.0884 MDMin: 22 10:20:39 -896.725998 0.1036 MDMin: 23 10:20:39 -896.726714 0.0849 MDMin: 24 10:20:39 -896.727318 0.0753 MDMin: 25 10:20:39 -896.727943 0.0696 MDMin: 26 10:20:39 -896.728539 0.0801 MDMin: 27 10:20:39 -896.729005 0.0665 MDMin: 28 10:20:39 -896.729404 0.0570 MDMin: 29 10:20:39 -896.729830 0.0557 MDMin: 30 10:20:40 -896.730227 0.0643 MDMin: 31 10:20:40 -896.730528 0.0520 MDMin: 32 10:20:40 -896.730791 0.0443 MDMin: 33 10:20:41 -896.731078 0.0448 MDMin: 34 10:20:41 -896.731340 0.0528 MDMin: 35 10:20:41 -896.731531 0.0406 MDMin: 36 10:20:41 -896.731701 0.0349 MDMin: 37 10:20:42 -896.731891 0.0365 MDMin: 38 10:20:42 -896.732059 0.0435 MDMin: 39 10:20:43 -896.732176 0.0321 MDMin: 40 10:20:43 -896.732282 0.0275 MDMin: 41 10:20:43 -896.732403 0.0301 MDMin: 42 10:20:44 -896.732505 0.0358 MDMin: 43 10:20:44 -896.732575 0.0254 MDMin: 44 10:20:45 -896.732645 0.0219 MDMin: 45 10:20:45 -896.732748 0.0365 MDMin: 46 10:20:45 -896.732935 0.0741 MDMin: 47 10:20:46 -896.733388 0.1366 MDMin: 48 10:20:46 -896.735133 0.2700 MDMin: 49 10:20:47 -896.743796 0.5840 MDMin: 50 10:20:47 -896.786579 1.1947 MDMin: 51 10:20:47 -896.941095 1.8573 MDMin: 52 10:20:48 -897.238456 1.7702 MDMin: 53 10:20:48 -897.450306 1.6365 MDMin: 54 10:20:48 -897.541080 1.4580 MDMin: 55 10:20:48 -894.871915 3.6074 MDMin: 56 10:20:49 -894.894484 3.4931 MDMin: 57 10:20:49 -895.182898 3.2259 MDMin: 58 10:20:49 -895.432429 2.4419 MDMin: 59 10:20:50 -893.595491 2.8047 MDMin: 60 10:20:50 -893.620736 3.0491 MDMin: 61 10:20:50 -894.048018 2.0174 MDMin: 62 10:20:51 -895.000030 3.1589 MDMin: 63 10:20:51 -893.352233 3.0599 MDMin: 64 10:20:51 -893.392980 2.5243 MDMin: 65 10:20:52 -893.557971 2.2039 MDMin: 66 10:20:52 -893.567259 2.4525 MDMin: 67 10:20:52 -893.797384 2.8639 MDMin: 68 10:20:53 -893.626388 3.6274 MDMin: 69 10:20:53 -893.711036 3.7981 MDMin: 70 10:20:53 -893.796046 1.8980 MDMin: 71 10:20:54 -893.848031 3.3062 MDMin: 72 10:20:54 -893.867936 2.6650 MDMin: 73 10:20:54 -893.884798 1.8595 MDMin: 74 10:20:54 -894.901315 3.3714 MDMin: 75 10:20:55 -893.831709 1.9584 MDMin: 76 10:20:55 -893.901834 2.0448 MDMin: 77 10:20:55 -894.017142 3.7559 MDMin: 78 10:20:56 -895.146263 2.5010 MDMin: 79 10:20:56 -895.312112 1.5850 MDMin: 80 10:20:56 -895.420170 2.9062 MDMin: 81 10:20:56 -893.845408 2.2830 MDMin: 82 10:20:57 -893.888710 3.2357 MDMin: 83 10:20:57 -893.794030 2.5778 MDMin: 84 10:20:57 -895.444171 1.6132 MDMin: 85 10:20:57 -895.539943 3.3613 MDMin: 86 10:20:58 -893.417154 3.0081 MDMin: 87 10:20:58 -895.532687 2.1576 MDMin: 88 10:20:58 -893.661440 2.2525 MDMin: 89 10:20:58 -893.861225 2.9142 MDMin: 90 10:20:59 -893.985375 2.9802 MDMin: 91 10:20:59 -894.028827 1.6825 MDMin: 92 10:20:59 -895.017346 2.9770 MDMin: 93 10:21:00 -895.226827 1.7423 MDMin: 94 10:21:00 -895.596911 2.6701 MDMin: 95 10:21:00 -895.644473 2.2312 MDMin: 96 10:21:00 -895.693835 2.3371 MDMin: 97 10:21:01 -896.244057 1.9557 MDMin: 98 10:21:01 -895.660853 2.2636 MDMin: 99 10:21:01 -896.500987 2.5867 MDMin: 100 10:21:02 -897.034442 2.4069 MDMin: 101 10:21:03 -895.475144 2.6803 MDMin: 102 10:21:03 -895.458641 4.7311 MDMin: 103 10:21:03 -895.624147 2.0913 MDMin: 104 10:21:04 -895.682756 2.3885 MDMin: 105 10:21:04 -895.727783 2.1859 MDMin: 106 10:21:04 -895.785699 2.9979 MDMin: 107 10:21:04 -896.602539 2.2234 MDMin: 108 10:21:05 -896.715330 2.1735 MDMin: 109 10:21:05 -896.943127 2.6492 MDMin: 110 10:21:06 -895.500889 4.5144 MDMin: 111 10:21:06 -896.807610 2.2686 MDMin: 112 10:21:06 -895.531303 2.4974 MDMin: 113 10:21:06 -897.155657 1.7730 MDMin: 114 10:21:06 -895.590052 4.1767 MDMin: 115 10:21:06 -895.699404 2.5706 MDMin: 116 10:21:06 -895.722985 1.6500 MDMin: 117 10:21:06 -895.788351 5.0838 MDMin: 118 10:21:07 -897.428476 1.8482 MDMin: 119 10:21:07 -893.005033 6.3025 MDMin: 120 10:21:07 -896.700883 2.7181 MDMin: 121 10:21:07 -896.787616 2.8693 MDMin: 122 10:21:07 -896.459722 2.6604 MDMin: 123 10:21:07 -896.682043 2.5135 MDMin: 124 10:21:07 -895.497131 2.6563 MDMin: 125 10:21:07 -895.668385 1.6133 MDMin: 126 10:21:07 -895.739299 3.4341 MDMin: 127 10:21:07 -895.773478 2.7067 MDMin: 128 10:21:07 -896.820506 2.7347 MDMin: 129 10:21:08 -896.826533 1.9973 MDMin: 130 10:21:08 -895.604600 2.4017 MDMin: 131 10:21:08 -892.914240 6.5901 MDMin: 132 10:21:08 -896.608092 2.9885 MDMin: 133 10:21:08 -895.678197 3.3778 MDMin: 134 10:21:08 -895.766621 2.7620 MDMin: 135 10:21:08 -896.740123 2.6772 MDMin: 136 10:21:08 -895.647760 2.8857 MDMin: 137 10:21:08 -895.754882 2.0984 MDMin: 138 10:21:08 -896.030258 2.7833 MDMin: 139 10:21:08 -895.735158 2.5014 MDMin: 140 10:21:09 -895.826284 2.2763 MDMin: 141 10:21:09 -897.123295 2.5176 MDMin: 142 10:21:09 -896.675994 2.8219 MDMin: 143 10:21:09 -897.622372 2.3728 MDMin: 144 10:21:09 -893.596239 5.2233 MDMin: 145 10:21:09 -896.583390 5.1847 MDMin: 146 10:21:09 -896.789430 2.7839 MDMin: 147 10:21:09 -895.362579 6.2016 MDMin: 148 10:21:10 -896.200467 2.9454 MDMin: 149 10:21:10 -896.341699 3.1787 MDMin: 150 10:21:10 -896.165951 2.4121 MDMin: 151 10:21:10 -895.892721 3.1520 MDMin: 152 10:21:10 -895.998787 2.2305 MDMin: 153 10:21:10 -896.354371 3.4707 MDMin: 154 10:21:10 -896.491214 2.4005 MDMin: 155 10:21:10 -895.919187 3.4505 MDMin: 156 10:21:10 -896.527072 2.4594 MDMin: 157 10:21:10 -896.547385 2.8066 MDMin: 158 10:21:10 -896.585007 3.0620 MDMin: 159 10:21:10 -896.645135 2.4191 MDMin: 160 10:21:11 -896.648891 2.4957 MDMin: 161 10:21:11 -896.282048 2.8342 MDMin: 162 10:21:12 -896.462273 3.1900 MDMin: 163 10:21:12 -896.813783 2.0040 MDMin: 164 10:21:13 -892.876980 6.6740 MDMin: 165 10:21:13 -895.469863 4.5133 MDMin: 166 10:21:14 -896.301709 2.2768 MDMin: 167 10:21:14 -895.552236 3.0077 MDMin: 168 10:21:15 -896.448814 2.0927 MDMin: 169 10:21:16 -896.481381 2.8572 MDMin: 170 10:21:16 -896.501057 2.8568 MDMin: 171 10:21:17 -896.522624 2.6859 MDMin: 172 10:21:18 -896.536870 2.5758 MDMin: 173 10:21:18 -895.866174 2.8850 MDMin: 174 10:21:19 -896.239707 2.7848 MDMin: 175 10:21:20 -896.483858 2.9931 MDMin: 176 10:21:21 -896.752969 2.3418 MDMin: 177 10:21:22 -896.440989 3.0483 MDMin: 178 10:21:22 -896.798516 2.6409 MDMin: 179 10:21:23 -896.641296 2.6875 MDMin: 180 10:21:23 -896.783175 2.6816 MDMin: 181 10:21:24 -895.730455 4.9247 MDMin: 182 10:21:24 -898.119551 2.9784 MDMin: 183 10:21:24 -895.980524 3.8749 MDMin: 184 10:21:25 -896.318292 2.3117 MDMin: 185 10:21:25 -896.397539 2.8562 MDMin: 186 10:21:26 -896.440232 2.7700 MDMin: 187 10:21:26 -896.455721 2.1041 MDMin: 188 10:21:27 -895.449730 3.2474 MDMin: 189 10:21:27 -895.723688 2.7774 MDMin: 190 10:21:28 -896.548422 3.7732 MDMin: 191 10:21:28 -896.573971 3.1147 MDMin: 192 10:21:29 -896.552527 3.1693 MDMin: 193 10:21:29 -896.782129 2.3167 MDMin: 194 10:21:30 -896.485943 3.5011 MDMin: 195 10:21:31 -898.104667 2.1463 MDMin: 196 10:21:32 -892.656263 7.2506 MDMin: 197 10:21:32 -895.835520 3.0842 MDMin: 198 10:21:33 -895.713701 3.2224 MDMin: 199 10:21:33 -895.078355 3.3184 MDMin: 200 10:21:34 -895.371345 2.0925 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 895.367104 Iterations: 18 Function evaluations: 36 Formation Energy: -0.18449336328956178 Migration Energy: 6.055021695504024 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 10:21:35 -2137.203129 1.1945 MDMin: 1 10:21:36 -2137.282298 0.8898 MDMin: 2 10:21:37 -2137.372044 0.4268 MDMin: 3 10:21:38 -2137.416750 0.4962 MDMin: 4 10:21:39 -2137.444190 0.4368 MDMin: 5 10:21:40 -2137.458621 0.3623 MDMin: 6 10:21:40 -2137.468215 0.4594 MDMin: 7 10:21:42 -2137.473873 0.5171 MDMin: 8 10:21:42 -2137.477567 0.3876 MDMin: 9 10:21:43 -2137.480968 0.2826 MDMin: 10 10:21:44 -2137.484330 0.2474 MDMin: 11 10:21:45 -2137.487160 0.2509 MDMin: 12 10:21:46 -2137.489469 0.1693 MDMin: 13 10:21:47 -2137.491671 0.1700 MDMin: 14 10:21:48 -2137.493824 0.1776 MDMin: 15 10:21:48 -2137.495626 0.1548 MDMin: 16 10:21:50 -2137.497105 0.1452 MDMin: 17 10:21:51 -2137.498543 0.1173 MDMin: 18 10:21:51 -2137.499940 0.1424 MDMin: 19 10:21:52 -2137.501093 0.1166 MDMin: 20 10:21:52 -2137.502054 0.1075 MDMin: 21 10:21:53 -2137.503017 0.0921 MDMin: 22 10:21:54 -2137.503950 0.1073 MDMin: 23 10:21:55 -2137.504709 0.0885 MDMin: 24 10:21:56 -2137.505355 0.0786 MDMin: 25 10:21:56 -2137.506022 0.0720 MDMin: 26 10:21:57 -2137.506664 0.0824 MDMin: 27 10:21:58 -2137.507178 0.0687 MDMin: 28 10:21:58 -2137.507624 0.0596 MDMin: 29 10:21:59 -2137.508097 0.0572 MDMin: 30 10:22:00 -2137.508549 0.0659 MDMin: 31 10:22:01 -2137.508903 0.0542 MDMin: 32 10:22:02 -2137.509217 0.0469 MDMin: 33 10:22:03 -2137.509558 0.0471 MDMin: 34 10:22:04 -2137.509880 0.0547 MDMin: 35 10:22:05 -2137.510128 0.0443 MDMin: 36 10:22:06 -2137.510351 0.0382 MDMin: 37 10:22:06 -2137.510600 0.0398 MDMin: 38 10:22:07 -2137.510831 0.0466 MDMin: 39 10:22:07 -2137.511005 0.0369 MDMin: 40 10:22:09 -2137.511165 0.0317 MDMin: 41 10:22:09 -2137.511348 0.0342 MDMin: 42 10:22:10 -2137.511518 0.0403 MDMin: 43 10:22:11 -2137.511655 0.0313 MDMin: 44 10:22:12 -2137.511816 0.0458 MDMin: 45 10:22:12 -2137.512157 0.0937 MDMin: 46 10:22:13 -2137.513186 0.1955 MDMin: 47 10:22:14 -2137.516989 0.3996 MDMin: 48 10:22:15 -2137.533973 0.8135 MDMin: 49 10:22:15 -2137.601939 1.3509 MDMin: 50 10:22:16 -2137.762121 1.9683 MDMin: 51 10:22:17 -2138.007351 1.6530 MDMin: 52 10:22:17 -2138.213461 1.4718 MDMin: 53 10:22:18 -2138.304577 1.4090 MDMin: 54 10:22:19 -2135.674759 3.0346 MDMin: 55 10:22:20 -2135.650816 3.4776 MDMin: 56 10:22:21 -2136.050452 3.0975 MDMin: 57 10:22:22 -2136.245597 2.6602 MDMin: 58 10:22:22 -2133.914372 3.0021 MDMin: 59 10:22:23 -2134.742700 3.0014 MDMin: 60 10:22:23 -2134.108962 2.3634 MDMin: 61 10:22:23 -2134.211677 2.6551 MDMin: 62 10:22:25 -2134.288892 2.8370 MDMin: 63 10:22:26 -2134.396581 2.5677 MDMin: 64 10:22:27 -2134.751362 2.4788 MDMin: 65 10:22:28 -2134.341106 2.3137 MDMin: 66 10:22:29 -2134.548632 3.9437 MDMin: 67 10:22:30 -2134.901338 2.6936 MDMin: 68 10:22:31 -2134.500710 2.6735 MDMin: 69 10:22:32 -2134.593613 2.8183 MDMin: 70 10:22:32 -2134.625255 3.1656 MDMin: 71 10:22:32 -2134.925749 2.7835 MDMin: 72 10:22:33 -2134.495888 2.8331 MDMin: 73 10:22:33 -2134.595582 2.7344 MDMin: 74 10:22:34 -2134.655436 2.7543 MDMin: 75 10:22:35 -2134.360896 2.8231 MDMin: 76 10:22:36 -2134.690925 2.4044 MDMin: 77 10:22:36 -2134.782627 3.1752 MDMin: 78 10:22:37 -2134.393167 2.9999 MDMin: 79 10:22:39 -2134.829516 2.3542 MDMin: 80 10:22:41 -2134.069466 3.2302 MDMin: 81 10:22:41 -2134.867229 3.0572 MDMin: 82 10:22:42 -2134.883713 2.7587 MDMin: 83 10:22:43 -2134.894800 1.7100 MDMin: 84 10:22:44 -2134.923926 3.7535 MDMin: 85 10:22:44 -2134.947595 1.9350 MDMin: 86 10:22:45 -2135.009601 2.6505 MDMin: 87 10:22:46 -2135.006661 2.4489 MDMin: 88 10:22:46 -2135.184748 2.2616 MDMin: 89 10:22:47 -2136.248879 2.2521 MDMin: 90 10:22:48 -2136.463812 5.0290 MDMin: 91 10:22:48 -2136.349335 2.6330 MDMin: 92 10:22:49 -2136.588034 1.7118 MDMin: 93 10:22:49 -2133.441770 6.7083 MDMin: 94 10:22:50 -2137.298899 2.4922 MDMin: 95 10:22:50 -2136.532584 2.3543 MDMin: 96 10:22:51 -2136.383356 2.5385 MDMin: 97 10:22:51 -2136.687203 2.8388 MDMin: 98 10:22:52 -2136.106661 5.8636 MDMin: 99 10:22:53 -2137.557750 3.7787 MDMin: 100 10:22:54 -2136.679686 4.2101 MDMin: 101 10:22:54 -2136.205211 5.5615 MDMin: 102 10:22:54 -2136.908552 2.7929 MDMin: 103 10:22:54 -2133.831848 6.1891 MDMin: 104 10:22:55 -2137.058961 3.6637 MDMin: 105 10:22:56 -2136.604077 2.1829 MDMin: 106 10:22:57 -2137.172128 2.8108 MDMin: 107 10:22:58 -2137.188587 2.6885 MDMin: 108 10:22:59 -2137.216023 3.5371 MDMin: 109 10:23:00 -2137.226908 2.8770 MDMin: 110 10:23:01 -2137.235455 2.2992 MDMin: 111 10:23:01 -2137.252177 2.8644 MDMin: 112 10:23:02 -2137.088402 3.2161 MDMin: 113 10:23:03 -2137.279949 2.9537 MDMin: 114 10:23:03 -2137.348543 2.2002 MDMin: 115 10:23:03 -2137.492925 3.1868 MDMin: 116 10:23:04 -2138.845811 2.6997 MDMin: 117 10:23:05 -2136.194355 5.2966 MDMin: 118 10:23:05 -2137.599088 3.1656 MDMin: 119 10:23:07 -2137.213256 3.4578 MDMin: 120 10:23:07 -2136.331015 4.8318 MDMin: 121 10:23:08 -2134.193902 4.8883 MDMin: 122 10:23:09 -2136.733072 3.8109 MDMin: 123 10:23:10 -2137.004840 1.8685 MDMin: 124 10:23:11 -2137.133746 3.0878 MDMin: 125 10:23:12 -2137.232860 2.9629 MDMin: 126 10:23:13 -2137.255257 2.4212 MDMin: 127 10:23:14 -2137.282823 2.6378 MDMin: 128 10:23:14 -2136.538025 4.1022 MDMin: 129 10:23:15 -2137.008401 2.6224 MDMin: 130 10:23:16 -2137.294768 2.5715 MDMin: 131 10:23:17 -2136.547585 3.8477 MDMin: 132 10:23:17 -2137.324663 3.4595 MDMin: 133 10:23:18 -2136.949290 2.5951 MDMin: 134 10:23:19 -2136.649058 3.1108 MDMin: 135 10:23:19 -2137.504681 3.2428 MDMin: 136 10:23:20 -2136.764060 3.8827 MDMin: 137 10:23:21 -2137.211241 2.8741 MDMin: 138 10:23:21 -2136.537223 4.8343 MDMin: 139 10:23:22 -2137.496092 3.5349 MDMin: 140 10:23:23 -2136.977117 2.5291 MDMin: 141 10:23:24 -2137.184867 2.7991 MDMin: 142 10:23:24 -2136.742166 3.9023 MDMin: 143 10:23:24 -2136.385969 4.3770 MDMin: 144 10:23:25 -2137.221799 4.0372 MDMin: 145 10:23:26 -2137.276213 2.4023 MDMin: 146 10:23:26 -2133.458620 7.4192 MDMin: 147 10:23:27 -2137.376242 3.6314 MDMin: 148 10:23:28 -2136.614102 3.3125 MDMin: 149 10:23:29 -2133.391547 7.5233 MDMin: 150 10:23:29 -2137.071269 3.0823 MDMin: 151 10:23:29 -2134.198231 4.8266 MDMin: 152 10:23:29 -2136.544889 4.7572 MDMin: 153 10:23:30 -2137.105724 2.5502 MDMin: 154 10:23:31 -2137.190153 2.7949 MDMin: 155 10:23:32 -2136.475834 5.6570 MDMin: 156 10:23:32 -2137.262614 2.4601 MDMin: 157 10:23:33 -2137.313144 3.2246 MDMin: 158 10:23:34 -2137.334366 2.4786 MDMin: 159 10:23:34 -2136.269974 4.5410 MDMin: 160 10:23:35 -2136.522355 3.6379 MDMin: 161 10:23:35 -2137.577496 3.6014 MDMin: 162 10:23:36 -2136.496005 4.2251 MDMin: 163 10:23:36 -2137.065040 3.1340 MDMin: 164 10:23:37 -2136.986996 3.8421 MDMin: 165 10:23:38 -2136.514286 4.9168 MDMin: 166 10:23:39 -2133.856724 6.3024 MDMin: 167 10:23:39 -2137.000788 3.1428 MDMin: 168 10:23:39 -2137.130478 2.5241 MDMin: 169 10:23:39 -2137.211643 2.2845 MDMin: 170 10:23:40 -2136.425592 4.2246 MDMin: 171 10:23:41 -2136.693402 3.7845 MDMin: 172 10:23:42 -2136.446190 4.5170 MDMin: 173 10:23:43 -2136.930827 2.5920 MDMin: 174 10:23:44 -2137.643293 3.9817 MDMin: 175 10:23:44 -2136.830390 3.6571 MDMin: 176 10:23:45 -2137.058761 2.3246 MDMin: 177 10:23:46 -2137.162963 5.4325 MDMin: 178 10:23:47 -2137.195233 2.2740 MDMin: 179 10:23:47 -2136.704562 3.7814 MDMin: 180 10:23:48 -2137.236889 3.3747 MDMin: 181 10:23:49 -2136.509630 4.6226 MDMin: 182 10:23:50 -2137.207678 2.9740 MDMin: 183 10:23:50 -2137.273741 1.8201 MDMin: 184 10:23:51 -2133.476026 7.1636 MDMin: 185 10:23:52 -2137.805554 4.1617 MDMin: 186 10:23:53 -2137.371729 2.7296 MDMin: 187 10:23:53 -2136.553785 4.4736 MDMin: 188 10:23:53 -2137.079006 3.0825 MDMin: 189 10:23:53 -2136.793456 3.2892 MDMin: 190 10:23:54 -2137.074819 2.1844 MDMin: 191 10:23:55 -2137.149786 2.7075 MDMin: 192 10:23:55 -2137.179058 2.0116 MDMin: 193 10:23:56 -2133.447873 7.3302 MDMin: 194 10:23:56 -2137.266188 3.9868 MDMin: 195 10:23:56 -2136.833353 2.9163 MDMin: 196 10:23:57 -2133.659565 6.5498 MDMin: 197 10:23:58 -2137.311092 3.3213 MDMin: 198 10:23:59 -2137.412367 3.0375 MDMin: 199 10:23:59 -2137.453514 4.9382 MDMin: 200 10:23:59 -2137.631955 2.7514 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2139.997625 Iterations: 17 Function evaluations: 34 Formation Energy: -0.18577635687142902 Migration Energy: 2.1994546909868404 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:24:03 -4182.804078 1.1942 MDMin: 1 10:24:04 -4182.883255 0.8895 MDMin: 2 10:24:04 -4182.972978 0.4267 MDMin: 3 10:24:05 -4183.017668 0.4959 MDMin: 4 10:24:06 -4183.045107 0.4366 MDMin: 5 10:24:07 -4183.059544 0.3621 MDMin: 6 10:24:08 -4183.069141 0.4593 MDMin: 7 10:24:09 -4183.074804 0.5172 MDMin: 8 10:24:10 -4183.078503 0.3879 MDMin: 9 10:24:10 -4183.081909 0.2829 MDMin: 10 10:24:11 -4183.085276 0.2477 MDMin: 11 10:24:12 -4183.088113 0.2512 MDMin: 12 10:24:12 -4183.090430 0.1692 MDMin: 13 10:24:13 -4183.092642 0.1702 MDMin: 14 10:24:14 -4183.094806 0.1775 MDMin: 15 10:24:14 -4183.096619 0.1550 MDMin: 16 10:24:15 -4183.098109 0.1453 MDMin: 17 10:24:15 -4183.099558 0.1175 MDMin: 18 10:24:16 -4183.100967 0.1424 MDMin: 19 10:24:17 -4183.102132 0.1168 MDMin: 20 10:24:17 -4183.103104 0.1077 MDMin: 21 10:24:18 -4183.104078 0.0924 MDMin: 22 10:24:18 -4183.105022 0.1074 MDMin: 23 10:24:19 -4183.105792 0.0889 MDMin: 24 10:24:19 -4183.106447 0.0790 MDMin: 25 10:24:20 -4183.107123 0.0722 MDMin: 26 10:24:21 -4183.107773 0.0825 MDMin: 27 10:24:21 -4183.108295 0.0687 MDMin: 28 10:24:22 -4183.108748 0.0596 MDMin: 29 10:24:22 -4183.109229 0.0571 MDMin: 30 10:24:23 -4183.109687 0.0654 MDMin: 31 10:24:24 -4183.110048 0.0540 MDMin: 32 10:24:24 -4183.110368 0.0465 MDMin: 33 10:24:25 -4183.110716 0.0467 MDMin: 34 10:24:25 -4183.111045 0.0535 MDMin: 35 10:24:26 -4183.111300 0.0437 MDMin: 36 10:24:26 -4183.111530 0.0373 MDMin: 37 10:24:26 -4183.111786 0.0390 MDMin: 38 10:24:27 -4183.112025 0.0449 MDMin: 39 10:24:27 -4183.112207 0.0361 MDMin: 40 10:24:28 -4183.112375 0.0307 MDMin: 41 10:24:28 -4183.112566 0.0333 MDMin: 42 10:24:29 -4183.112745 0.0385 MDMin: 43 10:24:29 -4183.112885 0.0305 MDMin: 44 10:24:29 -4183.113037 0.0354 MDMin: 45 10:24:30 -4183.113302 0.0716 MDMin: 46 10:24:30 -4183.113951 0.1466 MDMin: 47 10:24:31 -4183.115992 0.2880 MDMin: 48 10:24:31 -4183.124626 0.5908 MDMin: 49 10:24:32 -4183.164935 1.1699 MDMin: 50 10:24:32 -4183.307268 1.8329 MDMin: 51 10:24:33 -4183.587185 1.7936 MDMin: 52 10:24:34 -4183.812519 1.5942 MDMin: 53 10:24:34 -4183.908941 1.4445 MDMin: 54 10:24:35 -4181.257133 3.5280 MDMin: 55 10:24:35 -4181.261979 3.4919 MDMin: 56 10:24:36 -4181.555330 3.2069 MDMin: 57 10:24:36 -4181.804216 2.4566 MDMin: 58 10:24:37 -4179.954315 2.8760 MDMin: 59 10:24:37 -4179.980583 3.1062 MDMin: 60 10:24:38 -4180.438427 2.2919 MDMin: 61 10:24:38 -4179.767920 3.0894 MDMin: 62 10:24:39 -4180.041495 2.5023 MDMin: 63 10:24:39 -4182.206273 2.3460 MDMin: 64 10:24:39 -4179.823621 2.2355 MDMin: 65 10:24:40 -4180.080934 2.5821 MDMin: 66 10:24:40 -4179.893368 3.3570 MDMin: 67 10:24:41 -4180.108531 3.5228 MDMin: 68 10:24:41 -4179.833964 3.2564 MDMin: 69 10:24:42 -4180.215315 3.0223 MDMin: 70 10:24:42 -4180.089293 3.2084 MDMin: 71 10:24:43 -4180.093176 2.3834 MDMin: 72 10:24:43 -4180.169548 2.6916 MDMin: 73 10:24:43 -4180.241288 3.3384 MDMin: 74 10:24:43 -4180.368623 2.4226 MDMin: 75 10:24:44 -4181.241103 2.9237 MDMin: 76 10:24:44 -4181.432352 2.8137 MDMin: 77 10:24:45 -4181.878498 2.3284 MDMin: 78 10:24:45 -4180.538195 3.0184 MDMin: 79 10:24:46 -4182.134252 2.5399 MDMin: 80 10:24:46 -4181.064858 3.1095 MDMin: 81 10:24:46 -4183.572567 2.4505 MDMin: 82 10:24:47 -4181.608372 1.5902 MDMin: 83 10:24:47 -4181.713350 3.0400 MDMin: 84 10:24:47 -4181.754225 2.5471 MDMin: 85 10:24:48 -4181.816457 3.0678 MDMin: 86 10:24:48 -4182.231102 2.1503 MDMin: 87 10:24:49 -4181.807298 2.5389 MDMin: 88 10:24:49 -4182.952031 1.8405 MDMin: 89 10:24:50 -4181.818613 2.3081 MDMin: 90 10:24:50 -4182.936612 1.8982 MDMin: 91 10:24:50 -4183.437673 2.1609 MDMin: 92 10:24:51 -4181.764040 2.4030 MDMin: 93 10:24:51 -4181.878338 1.6805 MDMin: 94 10:24:52 -4183.137089 2.2965 MDMin: 95 10:24:53 -4181.889873 2.5059 MDMin: 96 10:24:53 -4181.981727 3.4353 MDMin: 97 10:24:54 -4183.402604 2.1952 MDMin: 98 10:24:54 -4183.536500 2.3247 MDMin: 99 10:24:55 -4181.837577 2.8278 MDMin: 100 10:24:55 -4183.051936 1.7568 MDMin: 101 10:24:55 -4183.264858 3.7199 MDMin: 102 10:24:56 -4183.366929 2.2901 MDMin: 103 10:24:56 -4181.799684 5.1906 MDMin: 104 10:24:57 -4183.508306 2.8961 MDMin: 105 10:24:57 -4182.964533 3.0500 MDMin: 106 10:24:57 -4181.990894 4.7732 MDMin: 107 10:24:58 -4183.604503 2.3544 MDMin: 108 10:24:59 -4182.117594 4.3876 MDMin: 109 10:24:59 -4182.590029 2.5730 MDMin: 110 10:24:59 -4182.697540 3.0780 MDMin: 111 10:25:00 -4182.717796 2.0643 MDMin: 112 10:25:00 -4182.184813 3.0877 MDMin: 113 10:25:01 -4182.760267 2.0067 MDMin: 114 10:25:01 -4182.306390 2.7790 MDMin: 115 10:25:01 -4182.791599 2.3045 MDMin: 116 10:25:02 -4182.830791 2.9070 MDMin: 117 10:25:02 -4182.877652 1.7809 MDMin: 118 10:25:03 -4183.114775 3.4614 MDMin: 119 10:25:03 -4183.496830 3.0943 MDMin: 120 10:25:03 -4184.000685 2.3969 MDMin: 121 10:25:04 -4181.990707 5.2701 MDMin: 122 10:25:04 -4182.647857 3.0368 MDMin: 123 10:25:05 -4182.740407 3.3317 MDMin: 124 10:25:05 -4182.763618 1.7676 MDMin: 125 10:25:05 -4182.798015 2.8679 MDMin: 126 10:25:06 -4182.814166 1.8266 MDMin: 127 10:25:06 -4182.827871 3.3004 MDMin: 128 10:25:07 -4182.838704 2.3374 MDMin: 129 10:25:07 -4182.845437 2.3954 MDMin: 130 10:25:08 -4182.852650 2.0035 MDMin: 131 10:25:08 -4182.859531 2.6990 MDMin: 132 10:25:09 -4182.864511 1.9570 MDMin: 133 10:25:09 -4182.873255 2.6512 MDMin: 134 10:25:10 -4182.698400 2.0185 MDMin: 135 10:25:10 -4182.914300 3.4589 MDMin: 136 10:25:11 -4182.961554 2.3536 MDMin: 137 10:25:11 -4183.018369 2.8845 MDMin: 138 10:25:11 -4183.423279 2.8989 MDMin: 139 10:25:12 -4183.003706 2.8670 MDMin: 140 10:25:12 -4183.401266 2.6186 MDMin: 141 10:25:13 -4183.155602 2.2820 MDMin: 142 10:25:13 -4181.940149 4.8723 MDMin: 143 10:25:14 -4183.709632 2.9667 MDMin: 144 10:25:14 -4182.353705 3.2028 MDMin: 145 10:25:14 -4184.051320 3.6660 MDMin: 146 10:25:15 -4182.450180 3.1697 MDMin: 147 10:25:15 -4182.669688 2.2466 MDMin: 148 10:25:15 -4182.731380 3.3915 MDMin: 149 10:25:15 -4182.751630 2.1463 MDMin: 150 10:25:15 -4182.766354 2.5986 MDMin: 151 10:25:16 -4182.782887 2.1178 MDMin: 152 10:25:16 -4182.803753 2.1114 MDMin: 153 10:25:16 -4182.836067 2.7947 MDMin: 154 10:25:16 -4182.901218 2.1658 MDMin: 155 10:25:16 -4182.614963 2.2229 MDMin: 156 10:25:17 -4182.823408 2.8503 MDMin: 157 10:25:17 -4182.961878 2.6060 MDMin: 158 10:25:17 -4182.022842 4.9960 MDMin: 159 10:25:17 -4182.623966 1.7574 MDMin: 160 10:25:17 -4181.925892 5.8194 MDMin: 161 10:25:18 -4182.789208 2.5970 MDMin: 162 10:25:18 -4182.801659 3.0583 MDMin: 163 10:25:18 -4182.600248 3.7912 MDMin: 164 10:25:19 -4182.851628 2.0864 MDMin: 165 10:25:19 -4183.001279 4.4205 MDMin: 166 10:25:19 -4183.135139 2.2120 MDMin: 167 10:25:19 -4183.569962 3.4060 MDMin: 168 10:25:20 -4183.112886 1.9749 MDMin: 169 10:25:20 -4183.933539 2.0948 MDMin: 170 10:25:21 -4182.970953 2.9681 MDMin: 171 10:25:21 -4183.998952 1.9576 MDMin: 172 10:25:21 -4181.991686 4.2664 MDMin: 173 10:25:22 -4184.102921 3.1577 MDMin: 174 10:25:22 -4183.109759 1.9370 MDMin: 175 10:25:22 -4181.901787 4.8690 MDMin: 176 10:25:23 -4184.146783 2.0814 MDMin: 177 10:25:23 -4182.239298 3.5707 MDMin: 178 10:25:23 -4182.978620 3.3091 MDMin: 179 10:25:24 -4182.495047 2.3913 MDMin: 180 10:25:24 -4183.009673 3.0838 MDMin: 181 10:25:25 -4182.495632 2.6887 MDMin: 182 10:25:25 -4182.659130 2.5234 MDMin: 183 10:25:25 -4182.043768 2.2215 MDMin: 184 10:25:26 -4182.742190 2.7692 MDMin: 185 10:25:26 -4182.776835 2.1671 MDMin: 186 10:25:26 -4182.895443 2.9606 MDMin: 187 10:25:26 -4182.639594 3.6382 MDMin: 188 10:25:26 -4181.743003 2.8529 MDMin: 189 10:25:26 -4183.236919 2.5771 MDMin: 190 10:25:27 -4182.182953 4.1188 MDMin: 191 10:25:27 -4182.605311 1.9609 MDMin: 192 10:25:27 -4182.850598 3.1092 MDMin: 193 10:25:27 -4182.913666 3.4055 MDMin: 194 10:25:27 -4181.808701 2.5116 MDMin: 195 10:25:28 -4182.927170 3.0381 MDMin: 196 10:25:28 -4182.029170 2.5175 MDMin: 197 10:25:28 -4183.300615 2.6427 MDMin: 198 10:25:28 -4183.986099 2.4509 MDMin: 199 10:25:29 -4182.018354 4.2169 MDMin: 200 10:25:29 -4184.188789 3.6271 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4185.505192 Iterations: 17 Function evaluations: 34 Formation Energy: -0.1861801268405543 Migration Energy: 2.292127962385166 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 6.055021695504024, -0.18449336328956178] [4, 2.1994546909868404, -0.18577635687142902] [5, 2.292127962385166, -0.1861801268405543] [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: [6.055021695504024, 2.1994546909868404] Fitting Results: (array([ -0.61406718, 180.06539956]), 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: [2.1994546909868404, 2.292127962385166] Fitting Results: (array([ 2.38935894, -12.15387166]), 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: [6.055021695504024, 2.1994546909868404, 2.292127962385166] Fitting Results: (array([ 0.67356063, 140.54790919]), array([0.72431172]), 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: [-0.18449336328956178, -0.18577635687142902] Fitting Results: (array([-0.1867126 , 0.05991927]), 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: [-0.18577635687142902, -0.1861801268405543] Fitting Results: (array([-0.18660375, 0.05295344]), 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: [-0.18449336328956178, -0.18577635687142902, -0.1861801268405543] Fitting Results: (array([-0.18666593, 0.05848719]), array([9.5121197e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [2.3893589356555394, 1.7157983103572836] Vacancy Formation Energy: [-0.18660375434914464, 6.217877105058056e-05] 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" 2.3893589356555394 "source-unit" "eV" "source-std-uncert-value" 1.7157983103572836 } "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" 5.630324363708497 "source-unit" "angstrom" } "host-b" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "host-c" { "source-value" 5.630324363708497 "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" [ "Ge" ] } } { "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" -0.18660375434914464 "source-unit" "eV" "source-std-uncert-value" 6.217877105058056e-05 } "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" 5.630324363708497 "source-unit" "angstrom" } "host-b" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "host-c" { "source-value" 5.630324363708497 "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" [ "Ge" ] } "reservoir-cohesive-potential-energy" { "source-value" -33.53442354033724 "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" 5.630324363708497 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.630324363708497 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.630324363708497 "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" [ "Ge" ] } } ]