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 ThreeBodyCluster_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_000 diamond [5.4300043284893045] 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 12:27:57 -1129.175020 1.9563 MDMin: 1 12:27:59 -1129.412248 1.4944 MDMin: 2 12:27:59 -1129.550045 0.8643 MDMin: 3 12:27:59 -1129.574660 0.4750 MDMin: 4 12:27:59 -1129.596250 0.4119 MDMin: 5 12:28:00 -1129.612324 0.5476 MDMin: 6 12:28:00 -1129.618121 0.3561 MDMin: 7 12:28:01 -1129.620540 0.2663 MDMin: 8 12:28:02 -1129.625227 0.2272 MDMin: 9 12:28:02 -1129.629972 0.1983 MDMin: 10 12:28:03 -1129.632358 0.2341 MDMin: 11 12:28:04 -1129.633299 0.1455 MDMin: 12 12:28:06 -1129.634342 0.2003 MDMin: 13 12:28:08 -1129.635874 0.3829 MDMin: 14 12:28:10 -1129.637041 0.6004 MDMin: 15 12:28:11 -1129.637711 0.8463 MDMin: 16 12:28:13 -1129.638167 0.9196 MDMin: 17 12:28:14 -1129.638575 0.9060 MDMin: 18 12:28:14 -1129.638988 0.9005 MDMin: 19 12:28:15 -1129.639361 1.1377 MDMin: 20 12:28:16 -1129.639684 1.2938 MDMin: 21 12:28:17 -1129.639980 1.3160 MDMin: 22 12:28:18 -1129.640254 1.2071 MDMin: 23 12:28:19 -1129.640493 1.0418 MDMin: 24 12:28:19 -1129.640706 0.8737 MDMin: 25 12:28:20 -1129.640911 0.7153 MDMin: 26 12:28:21 -1129.641103 0.5793 MDMin: 27 12:28:22 -1129.641277 0.4730 MDMin: 28 12:28:23 -1129.641438 0.3883 MDMin: 29 12:28:24 -1129.641597 0.3182 MDMin: 30 12:28:26 -1129.641746 0.2628 MDMin: 31 12:28:27 -1129.641882 0.2206 MDMin: 32 12:28:28 -1129.642010 0.1969 MDMin: 33 12:28:29 -1129.642137 0.2057 MDMin: 34 12:28:30 -1129.642256 0.2033 MDMin: 35 12:28:31 -1129.642366 0.1987 MDMin: 36 12:28:32 -1129.642471 0.1894 MDMin: 37 12:28:33 -1129.642575 0.2007 MDMin: 38 12:28:34 -1129.642673 0.2038 MDMin: 39 12:28:36 -1129.642765 0.2159 MDMin: 40 12:28:37 -1129.642853 0.2482 MDMin: 41 12:28:38 -1129.642939 0.2864 MDMin: 42 12:28:38 -1129.643022 0.3298 MDMin: 43 12:28:39 -1129.643100 0.3767 MDMin: 44 12:28:40 -1129.643175 0.4252 MDMin: 45 12:28:41 -1129.643247 0.4726 MDMin: 46 12:28:42 -1129.643316 0.5141 MDMin: 47 12:28:42 -1129.643382 0.5450 MDMin: 48 12:28:44 -1129.643443 0.5629 MDMin: 49 12:28:45 -1129.643503 0.5675 MDMin: 50 12:28:47 -1129.643559 0.5594 MDMin: 51 12:28:48 -1129.643613 0.5409 MDMin: 52 12:28:49 -1129.643664 0.5142 MDMin: 53 12:28:50 -1129.643714 0.4815 MDMin: 54 12:28:50 -1129.643761 0.4450 MDMin: 55 12:28:51 -1129.643806 0.4071 MDMin: 56 12:28:52 -1129.643850 0.3695 MDMin: 57 12:28:53 -1129.643892 0.3331 MDMin: 58 12:28:55 -1129.643932 0.2988 MDMin: 59 12:28:55 -1129.643971 0.2675 MDMin: 60 12:28:56 -1129.644009 0.2394 MDMin: 61 12:28:57 -1129.644045 0.2170 MDMin: 62 12:28:58 -1129.644081 0.2143 MDMin: 63 12:28:59 -1129.644115 0.2054 MDMin: 64 12:28:59 -1129.644148 0.1990 MDMin: 65 12:29:00 -1129.644180 0.1911 MDMin: 66 12:29:01 -1129.644211 0.1882 MDMin: 67 12:29:02 -1129.644241 0.1807 MDMin: 68 12:29:03 -1129.644270 0.1746 MDMin: 69 12:29:03 -1129.644299 0.1680 MDMin: 70 12:29:04 -1129.644327 0.1652 MDMin: 71 12:29:05 -1129.644354 0.1589 MDMin: 72 12:29:05 -1129.644380 0.1531 MDMin: 73 12:29:06 -1129.644406 0.1476 MDMin: 74 12:29:07 -1129.644431 0.1451 MDMin: 75 12:29:08 -1129.644456 0.1400 MDMin: 76 12:29:10 -1129.644480 0.1348 MDMin: 77 12:29:12 -1129.644503 0.1304 MDMin: 78 12:29:14 -1129.644526 0.1284 MDMin: 79 12:29:15 -1129.644549 0.1244 MDMin: 80 12:29:16 -1129.644571 0.1198 MDMin: 81 12:29:18 -1129.644593 0.1163 MDMin: 82 12:29:19 -1129.644614 0.1147 MDMin: 83 12:29:21 -1129.644635 0.1116 MDMin: 84 12:29:21 -1129.644656 0.1075 MDMin: 85 12:29:22 -1129.644676 0.1046 MDMin: 86 12:29:23 -1129.644696 0.1033 MDMin: 87 12:29:25 -1129.644716 0.1009 MDMin: 88 12:29:26 -1129.644736 0.0972 MDMin: 89 12:29:27 -1129.644755 0.0948 MDMin: 90 12:29:28 -1129.644774 0.0938 MDMin: 91 12:29:28 -1129.644793 0.0919 MDMin: 92 12:29:29 -1129.644811 0.0884 MDMin: 93 12:29:30 -1129.644830 0.0864 MDMin: 94 12:29:32 -1129.644848 0.0855 MDMin: 95 12:29:32 -1129.644866 0.0841 MDMin: 96 12:29:33 -1129.644884 0.0809 MDMin: 97 12:29:34 -1129.644901 0.0791 MDMin: 98 12:29:35 -1129.644919 0.0785 MDMin: 99 12:29:36 -1129.644937 0.0775 MDMin: 100 12:29:38 -1129.644954 0.0746 MDMin: 101 12:29:39 -1129.644915 0.1951 MDMin: 102 12:29:39 -1129.644233 0.1801 MDMin: 103 12:29:40 -1129.642729 0.1528 MDMin: 104 12:29:41 -1129.640457 0.1175 MDMin: 105 12:29:42 -1129.638761 0.2869 MDMin: 106 12:29:43 -1129.638147 0.1123 MDMin: 107 12:29:44 -1129.637092 0.1520 MDMin: 108 12:29:44 -1129.635630 0.3285 MDMin: 109 12:29:46 -1129.634069 0.6486 MDMin: 110 12:29:47 -1129.632547 1.0081 MDMin: 111 12:29:49 -1129.631208 1.1383 MDMin: 112 12:29:50 -1129.630225 1.0024 MDMin: 113 12:29:51 -1129.629411 0.8575 MDMin: 114 12:29:52 -1129.628280 0.7090 MDMin: 115 12:29:53 -1129.627030 0.5702 MDMin: 116 12:29:54 -1129.626262 0.5094 MDMin: 117 12:29:55 -1129.625441 0.4548 MDMin: 118 12:29:56 -1129.624227 0.3834 MDMin: 119 12:29:56 -1129.622880 0.4486 MDMin: 120 12:29:57 -1129.621904 0.5418 MDMin: 121 12:29:58 -1129.621171 0.6193 MDMin: 122 12:29:59 -1129.620198 0.7199 MDMin: 123 12:30:00 -1129.619029 0.8269 MDMin: 124 12:30:00 -1129.618045 0.8997 MDMin: 125 12:30:01 -1129.617379 0.9375 MDMin: 126 12:30:02 -1129.616610 0.9583 MDMin: 127 12:30:03 -1129.615678 0.9367 MDMin: 128 12:30:04 -1129.614828 0.8625 MDMin: 129 12:30:05 -1129.614223 0.7790 MDMin: 130 12:30:06 -1129.613653 0.6807 MDMin: 131 12:30:07 -1129.612983 0.5520 MDMin: 132 12:30:07 -1129.612339 0.5143 MDMin: 133 12:30:07 -1129.611854 0.5803 MDMin: 134 12:30:08 -1129.611422 0.6084 MDMin: 135 12:30:09 -1129.610981 0.5893 MDMin: 136 12:30:10 -1129.610589 0.5298 MDMin: 137 12:30:10 -1129.610328 0.4479 MDMin: 138 12:30:11 -1129.610138 0.3709 MDMin: 139 12:30:12 -1129.609967 0.2871 MDMin: 140 12:30:13 -1129.609858 0.2185 MDMin: 141 12:30:14 -1129.609843 0.1804 MDMin: 142 12:30:15 -1129.609882 0.1524 MDMin: 143 12:30:15 -1129.609999 0.1282 MDMin: 144 12:30:17 -1129.610216 0.1769 MDMin: 145 12:30:17 -1129.610459 0.1352 MDMin: 146 12:30:18 -1129.610739 0.0929 MDMin: 147 12:30:20 -1129.611172 0.1095 MDMin: 148 12:30:21 -1129.611742 0.1619 MDMin: 149 12:30:21 -1129.612247 0.1313 MDMin: 150 12:30:22 -1129.612731 0.0799 MDMin: 151 12:30:23 -1129.613437 0.0924 MDMin: 152 12:30:24 -1129.614334 0.1470 MDMin: 153 12:30:25 -1129.615083 0.1346 MDMin: 154 12:30:25 -1129.615700 0.0692 MDMin: 155 12:30:26 -1129.616593 0.0770 MDMin: 156 12:30:27 -1129.617756 0.1317 MDMin: 157 12:30:28 -1129.618727 0.1415 MDMin: 158 12:30:29 -1129.619414 0.0607 MDMin: 159 12:30:30 -1129.620417 0.0644 MDMin: 160 12:30:31 -1129.621779 0.1170 MDMin: 161 12:30:32 -1129.622956 0.1479 MDMin: 162 12:30:33 -1129.623693 0.0567 MDMin: 163 12:30:33 -1129.624754 0.0567 MDMin: 164 12:30:34 -1129.626249 0.1043 MDMin: 165 12:30:34 -1129.627612 0.1491 MDMin: 166 12:30:35 -1129.628420 0.0605 MDMin: 167 12:30:36 -1129.629503 0.0546 MDMin: 168 12:30:36 -1129.631055 0.0942 MDMin: 169 12:30:37 -1129.632565 0.1427 MDMin: 170 12:30:38 -1129.633494 0.0723 MDMin: 171 12:30:39 -1129.634574 0.0560 MDMin: 172 12:30:40 -1129.636130 0.0853 MDMin: 173 12:30:41 -1129.637766 0.1321 MDMin: 174 12:30:43 -1129.638872 0.0894 MDMin: 175 12:30:44 -1129.639953 0.0582 MDMin: 176 12:30:45 -1129.641501 0.0769 MDMin: 177 12:30:46 -1129.643276 0.1217 MDMin: 178 12:30:46 -1129.644610 0.1080 MDMin: 179 12:30:48 -1129.645720 0.0611 MDMin: 180 12:30:48 -1129.647273 0.0707 MDMin: 181 12:30:49 -1129.649191 0.1131 MDMin: 182 12:30:50 -1129.650780 0.1232 MDMin: 183 12:30:51 -1129.651970 0.0673 MDMin: 184 12:30:52 -1129.653540 0.0686 MDMin: 185 12:30:53 -1129.655560 0.1059 MDMin: 186 12:30:55 -1129.657375 0.1289 MDMin: 187 12:30:55 -1129.658715 0.0783 MDMin: 188 12:30:55 -1129.660323 0.0720 MDMin: 189 12:30:56 -1129.662376 0.1009 MDMin: 190 12:30:56 -1129.664381 0.1289 MDMin: 191 12:30:57 -1129.665959 0.0960 MDMin: 192 12:30:58 -1129.667602 0.0784 MDMin: 193 12:30:58 -1129.669661 0.0969 MDMin: 194 12:31:00 -1129.671837 0.1262 MDMin: 195 12:31:02 -1129.673683 0.1116 MDMin: 196 12:31:03 -1129.675444 0.0996 MDMin: 197 12:31:04 -1129.677538 0.1150 MDMin: 198 12:31:05 -1129.679862 0.1355 MDMin: 199 12:31:06 -1129.681993 0.1598 MDMin: 200 12:31:07 -1129.684039 0.1877 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1130.779742 Iterations: 16 Function evaluations: 32 Formation Energy: 3.035485639882154 Migration Energy: -0.8735423233831625 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:31:08 -2688.956889 1.9597 MDMin: 1 12:31:09 -2689.192530 1.4911 MDMin: 2 12:31:10 -2689.327577 0.8725 MDMin: 3 12:31:11 -2689.352827 0.4744 MDMin: 4 12:31:13 -2689.374601 0.4092 MDMin: 5 12:31:14 -2689.390754 0.5549 MDMin: 6 12:31:15 -2689.396913 0.3573 MDMin: 7 12:31:16 -2689.399290 0.2667 MDMin: 8 12:31:17 -2689.404002 0.2242 MDMin: 9 12:31:17 -2689.409116 0.2888 MDMin: 10 12:31:18 -2689.411541 0.5629 MDMin: 11 12:31:19 -2689.412524 0.5511 MDMin: 12 12:31:20 -2689.413390 0.2304 MDMin: 13 12:31:21 -2689.414979 0.1906 MDMin: 14 12:31:22 -2689.416267 0.3615 MDMin: 15 12:31:22 -2689.416996 0.5510 MDMin: 16 12:31:23 -2689.417500 0.8329 MDMin: 17 12:31:24 -2689.417945 0.9944 MDMin: 18 12:31:25 -2689.418312 0.8197 MDMin: 19 12:31:26 -2689.418543 0.6427 MDMin: 20 12:31:27 -2689.419050 0.2264 MDMin: 21 12:31:28 -2689.419915 0.5429 MDMin: 22 12:31:29 -2689.420013 0.2164 MDMin: 23 12:31:30 -2689.420291 0.2345 MDMin: 24 12:31:31 -2689.420470 0.3087 MDMin: 25 12:31:31 -2689.420620 0.4000 MDMin: 26 12:31:32 -2689.420798 0.5013 MDMin: 27 12:31:33 -2689.420971 0.5670 MDMin: 28 12:31:34 -2689.421103 0.5871 MDMin: 29 12:31:35 -2689.421211 0.6089 MDMin: 30 12:31:36 -2689.421326 0.7287 MDMin: 31 12:31:37 -2689.421445 0.8165 MDMin: 32 12:31:37 -2689.421545 0.8457 MDMin: 33 12:31:39 -2689.421629 0.8319 MDMin: 34 12:31:39 -2689.421717 0.7816 MDMin: 35 12:31:40 -2689.421808 0.7015 MDMin: 36 12:31:40 -2689.421885 0.6212 MDMin: 37 12:31:42 -2689.421956 0.5458 MDMin: 38 12:31:42 -2689.422031 0.4672 MDMin: 39 12:31:43 -2689.422107 0.5322 MDMin: 40 12:31:45 -2689.422177 0.6192 MDMin: 41 12:31:45 -2689.422243 0.7113 MDMin: 42 12:31:46 -2689.422312 0.8082 MDMin: 43 12:31:47 -2689.422380 0.8960 MDMin: 44 12:31:49 -2689.422444 0.9569 MDMin: 45 12:31:50 -2689.422505 0.9825 MDMin: 46 12:31:52 -2689.422564 0.9700 MDMin: 47 12:31:53 -2689.422622 0.9216 MDMin: 48 12:31:53 -2689.422677 0.8497 MDMin: 49 12:31:54 -2689.422729 0.7663 MDMin: 50 12:31:56 -2689.422780 0.6770 MDMin: 51 12:31:57 -2689.422830 0.5886 MDMin: 52 12:31:59 -2689.422878 0.5082 MDMin: 53 12:32:01 -2689.422924 0.4365 MDMin: 54 12:32:03 -2689.422970 0.3715 MDMin: 55 12:32:04 -2689.423016 0.3146 MDMin: 56 12:32:05 -2689.423059 0.2672 MDMin: 57 12:32:06 -2689.423101 0.2271 MDMin: 58 12:32:07 -2689.423143 0.1922 MDMin: 59 12:32:07 -2689.423184 0.1632 MDMin: 60 12:32:08 -2689.423224 0.1513 MDMin: 61 12:32:09 -2689.423263 0.1411 MDMin: 62 12:32:09 -2689.423302 0.1386 MDMin: 63 12:32:10 -2689.423340 0.1391 MDMin: 64 12:32:11 -2689.423377 0.1295 MDMin: 65 12:32:11 -2689.423413 0.1212 MDMin: 66 12:32:12 -2689.423449 0.1209 MDMin: 67 12:32:13 -2689.423485 0.1223 MDMin: 68 12:32:14 -2689.423519 0.1147 MDMin: 69 12:32:15 -2689.423553 0.1079 MDMin: 70 12:32:16 -2689.423587 0.1089 MDMin: 71 12:32:17 -2689.423621 0.1111 MDMin: 72 12:32:18 -2689.423654 0.1049 MDMin: 73 12:32:19 -2689.423685 0.0988 MDMin: 74 12:32:20 -2689.423718 0.1003 MDMin: 75 12:32:21 -2689.423750 0.1030 MDMin: 76 12:32:22 -2689.423781 0.0977 MDMin: 77 12:32:23 -2689.423811 0.0918 MDMin: 78 12:32:25 -2689.423842 0.0935 MDMin: 79 12:32:26 -2689.423873 0.0966 MDMin: 80 12:32:28 -2689.423902 0.0920 MDMin: 81 12:32:29 -2689.423931 0.0863 MDMin: 82 12:32:31 -2689.423961 0.0879 MDMin: 83 12:32:32 -2689.423990 0.0912 MDMin: 84 12:32:33 -2689.424018 0.0874 MDMin: 85 12:32:35 -2689.424046 0.0816 MDMin: 86 12:32:36 -2689.424075 0.0831 MDMin: 87 12:32:37 -2689.424103 0.0866 MDMin: 88 12:32:38 -2689.424130 0.0834 MDMin: 89 12:32:39 -2689.424143 0.1784 MDMin: 90 12:32:40 -2689.423121 0.1637 MDMin: 91 12:32:42 -2689.420975 0.1364 MDMin: 92 12:32:42 -2689.417859 0.1500 MDMin: 93 12:32:43 -2689.415741 0.2558 MDMin: 94 12:32:45 -2689.414944 0.1056 MDMin: 95 12:32:46 -2689.413398 0.1500 MDMin: 96 12:32:47 -2689.411352 0.3202 MDMin: 97 12:32:48 -2689.409250 0.6728 MDMin: 98 12:32:50 -2689.407232 1.0610 MDMin: 99 12:32:51 -2689.405471 1.1286 MDMin: 100 12:32:53 -2689.404299 0.9408 MDMin: 101 12:32:54 -2689.403367 0.8048 MDMin: 102 12:32:56 -2689.401970 0.6649 MDMin: 103 12:32:57 -2689.400333 0.5400 MDMin: 104 12:32:58 -2689.399385 0.4737 MDMin: 105 12:32:59 -2689.398599 0.4339 MDMin: 106 12:33:00 -2689.397372 0.3794 MDMin: 107 12:33:01 -2689.395902 0.5224 MDMin: 108 12:33:02 -2689.394877 0.6704 MDMin: 109 12:33:03 -2689.394299 0.7779 MDMin: 110 12:33:04 -2689.393591 0.9233 MDMin: 111 12:33:04 -2689.392805 1.0709 MDMin: 112 12:33:06 -2689.392292 1.1107 MDMin: 113 12:33:07 -2689.392083 1.0717 MDMin: 114 12:33:08 -2689.392006 0.9855 MDMin: 115 12:33:08 -2689.392109 0.8221 MDMin: 116 12:33:11 -2689.392522 0.6531 MDMin: 117 12:33:11 -2689.392985 0.5558 MDMin: 118 12:33:12 -2689.393760 0.4519 MDMin: 119 12:33:13 -2689.395235 0.3286 MDMin: 120 12:33:14 -2689.397064 0.2484 MDMin: 121 12:33:16 -2689.398448 0.2103 MDMin: 122 12:33:18 -2689.400894 0.1626 MDMin: 123 12:33:19 -2689.405145 0.1525 MDMin: 124 12:33:20 -2689.409406 0.1970 MDMin: 125 12:33:22 -2689.411963 0.1283 MDMin: 126 12:33:22 -2689.417106 0.1335 MDMin: 127 12:33:24 -2689.426042 0.1396 MDMin: 128 12:33:25 -2689.435329 0.2046 MDMin: 129 12:33:25 -2689.439379 0.1429 MDMin: 130 12:33:26 -2689.446238 0.1426 MDMin: 131 12:33:27 -2689.449697 0.5302 MDMin: 132 12:33:28 -2689.446530 0.4083 MDMin: 133 12:33:29 -2689.442066 0.2819 MDMin: 134 12:33:29 -2689.438803 0.2157 MDMin: 135 12:33:30 -2689.437256 0.2229 MDMin: 136 12:33:30 -2689.434874 0.2532 MDMin: 137 12:33:31 -2689.432893 0.3039 MDMin: 138 12:33:31 -2689.434477 0.3572 MDMin: 139 12:33:32 -2689.438495 0.3890 MDMin: 140 12:33:33 -2689.445824 0.4190 MDMin: 141 12:33:34 -2689.464677 0.4656 MDMin: 142 12:33:36 -2689.505381 0.5796 MDMin: 143 12:33:37 -2689.562016 0.6400 MDMin: 144 12:33:37 -2689.614476 0.6404 MDMin: 145 12:33:38 -2689.642414 0.5092 MDMin: 146 12:33:39 -2689.642586 0.4961 MDMin: 147 12:33:40 -2689.642686 0.4747 MDMin: 148 12:33:41 -2689.642762 0.4494 MDMin: 149 12:33:41 -2689.642819 0.4239 MDMin: 150 12:33:42 -2689.642868 0.3929 MDMin: 151 12:33:43 -2689.642904 0.3581 MDMin: 152 12:33:44 -2689.642924 0.3265 MDMin: 153 12:33:46 -2689.642931 0.2997 MDMin: 154 12:33:47 -2689.642924 0.2704 MDMin: 155 12:33:48 -2689.642899 0.2400 MDMin: 156 12:33:49 -2689.642863 0.2147 MDMin: 157 12:33:49 -2689.642821 0.1950 MDMin: 158 12:33:50 -2689.641253 0.5906 MDMin: 159 12:33:51 -2689.639934 0.5630 MDMin: 160 12:33:51 -2689.637003 0.4238 MDMin: 161 12:33:52 -2689.632303 0.2458 MDMin: 162 12:33:53 -2689.629934 0.3505 MDMin: 163 12:33:54 -2689.629263 0.1628 MDMin: 164 12:33:56 -2689.626711 0.1530 MDMin: 165 12:33:57 -2689.625256 0.1174 MDMin: 166 12:33:57 -2689.624052 0.1100 MDMin: 167 12:33:59 -2689.622052 0.0987 MDMin: 168 12:34:01 -2689.619566 0.1162 MDMin: 169 12:34:02 -2689.618120 0.1183 MDMin: 170 12:34:04 -2689.617398 0.0755 MDMin: 171 12:34:05 -2689.615815 0.0685 MDMin: 172 12:34:06 -2689.613440 0.0583 MDMin: 173 12:34:07 -2689.610994 0.1595 MDMin: 174 12:34:08 -2689.610308 0.1272 MDMin: 175 12:34:09 -2689.610070 0.0430 MDMin: 176 12:34:10 -2689.609299 0.0526 MDMin: 177 12:34:11 -2689.608533 0.0990 MDMin: 178 12:34:12 -2689.608170 0.1012 MDMin: 179 12:34:14 -2689.608009 0.0357 MDMin: 180 12:34:15 -2689.607799 0.0364 MDMin: 181 12:34:16 -2689.607673 0.0763 MDMin: 182 12:34:17 -2689.607797 0.1333 MDMin: 183 12:34:18 -2689.607953 0.0366 MDMin: 184 12:34:19 -2689.608248 0.0361 MDMin: 185 12:34:20 -2689.608826 0.0647 MDMin: 186 12:34:21 -2689.609618 0.1264 MDMin: 187 12:34:21 -2689.610145 0.0660 MDMin: 188 12:34:22 -2689.610341 0.5612 MDMin: 189 12:34:23 -2689.609754 0.1202 MDMin: 190 12:34:24 -2689.609529 0.5324 MDMin: 191 12:34:25 -2689.608713 0.1633 MDMin: 192 12:34:26 -2689.608662 0.5024 MDMin: 193 12:34:27 -2689.607461 0.1786 MDMin: 194 12:34:28 -2689.607751 0.1390 MDMin: 195 12:34:29 -2689.606138 0.4991 MDMin: 196 12:34:30 -2689.605888 0.4653 MDMin: 197 12:34:31 -2689.603906 0.2240 MDMin: 198 12:34:31 -2689.604246 0.1721 MDMin: 199 12:34:32 -2689.603106 0.4327 MDMin: 200 12:34:32 -2689.602886 0.4013 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2690.572337 Iterations: 16 Function evaluations: 32 Formation Energy: 3.031440012290659 Migration Energy: -0.8912133760218239 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:34:36 -5260.476823 1.9604 MDMin: 1 12:34:36 -5260.710913 1.4894 MDMin: 2 12:34:37 -5260.844418 0.8751 MDMin: 3 12:34:38 -5260.869737 0.4737 MDMin: 4 12:34:39 -5260.891506 0.4075 MDMin: 5 12:34:40 -5260.907679 0.5555 MDMin: 6 12:34:41 -5260.913935 0.3627 MDMin: 7 12:34:42 -5260.916267 0.2672 MDMin: 8 12:34:43 -5260.920922 0.2238 MDMin: 9 12:34:45 -5260.925699 0.2907 MDMin: 10 12:34:46 -5260.927871 0.4387 MDMin: 11 12:34:47 -5260.928841 0.4805 MDMin: 12 12:34:47 -5260.929821 0.2012 MDMin: 13 12:34:48 -5260.931598 0.2015 MDMin: 14 12:34:48 -5260.933023 0.3786 MDMin: 15 12:34:49 -5260.933853 0.5174 MDMin: 16 12:34:50 -5260.934385 0.6163 MDMin: 17 12:34:51 -5260.934845 0.8179 MDMin: 18 12:34:52 -5260.935250 0.9079 MDMin: 19 12:34:52 -5260.935583 0.9372 MDMin: 20 12:34:53 -5260.935879 0.9266 MDMin: 21 12:34:54 -5260.936167 1.0266 MDMin: 22 12:34:55 -5260.936436 1.1345 MDMin: 23 12:34:56 -5260.936675 1.1407 MDMin: 24 12:34:56 -5260.936889 1.0734 MDMin: 25 12:34:57 -5260.937087 0.9675 MDMin: 26 12:34:58 -5260.937269 0.8477 MDMin: 27 12:34:58 -5260.937437 0.7301 MDMin: 28 12:34:59 -5260.937591 0.6218 MDMin: 29 12:34:59 -5260.937737 0.5248 MDMin: 30 12:34:59 -5260.937874 0.4411 MDMin: 31 12:35:00 -5260.938002 0.3710 MDMin: 32 12:35:00 -5260.938122 0.3126 MDMin: 33 12:35:01 -5260.938237 0.2637 MDMin: 34 12:35:02 -5260.938345 0.2484 MDMin: 35 12:35:02 -5260.938447 0.2352 MDMin: 36 12:35:03 -5260.938544 0.2273 MDMin: 37 12:35:04 -5260.938638 0.2217 MDMin: 38 12:35:05 -5260.938727 0.2266 MDMin: 39 12:35:05 -5260.938811 0.2520 MDMin: 40 12:35:07 -5260.938893 0.2801 MDMin: 41 12:35:08 -5260.938971 0.3112 MDMin: 42 12:35:08 -5260.939046 0.3444 MDMin: 43 12:35:09 -5260.939119 0.3787 MDMin: 44 12:35:10 -5260.939188 0.4129 MDMin: 45 12:35:10 -5260.939255 0.4452 MDMin: 46 12:35:11 -5260.939319 0.4733 MDMin: 47 12:35:12 -5260.939381 0.4948 MDMin: 48 12:35:13 -5260.939440 0.5080 MDMin: 49 12:35:14 -5260.939496 0.5120 MDMin: 50 12:35:15 -5260.939551 0.5066 MDMin: 51 12:35:16 -5260.939603 0.4931 MDMin: 52 12:35:17 -5260.939654 0.4729 MDMin: 53 12:35:17 -5260.939703 0.4476 MDMin: 54 12:35:18 -5260.939750 0.4191 MDMin: 55 12:35:19 -5260.939796 0.3887 MDMin: 56 12:35:20 -5260.939840 0.3576 MDMin: 57 12:35:21 -5260.939883 0.3266 MDMin: 58 12:35:22 -5260.939925 0.2964 MDMin: 59 12:35:23 -5260.939967 0.2676 MDMin: 60 12:35:24 -5260.940006 0.2409 MDMin: 61 12:35:24 -5260.940045 0.2164 MDMin: 62 12:35:24 -5260.940083 0.1939 MDMin: 63 12:35:25 -5260.940121 0.1735 MDMin: 64 12:35:26 -5260.940157 0.1555 MDMin: 65 12:35:27 -5260.940192 0.1414 MDMin: 66 12:35:28 -5260.940227 0.1362 MDMin: 67 12:35:28 -5260.940262 0.1327 MDMin: 68 12:35:29 -5260.940295 0.1267 MDMin: 69 12:35:29 -5260.940328 0.1199 MDMin: 70 12:35:30 -5260.940361 0.1203 MDMin: 71 12:35:30 -5260.940393 0.1198 MDMin: 72 12:35:31 -5260.940425 0.1191 MDMin: 73 12:35:32 -5260.940455 0.1151 MDMin: 74 12:35:32 -5260.940486 0.1149 MDMin: 75 12:35:32 -5260.940517 0.1146 MDMin: 76 12:35:33 -5260.940546 0.1136 MDMin: 77 12:35:33 -5260.940576 0.1097 MDMin: 78 12:35:34 -5260.940605 0.1092 MDMin: 79 12:35:34 -5260.940634 0.1091 MDMin: 80 12:35:35 -5260.940662 0.1079 MDMin: 81 12:35:35 -5260.940690 0.1042 MDMin: 82 12:35:36 -5260.940718 0.1034 MDMin: 83 12:35:37 -5260.940746 0.1035 MDMin: 84 12:35:37 -5260.940774 0.1023 MDMin: 85 12:35:37 -5260.940801 0.0988 MDMin: 86 12:35:38 -5260.940828 0.0978 MDMin: 87 12:35:38 -5260.940855 0.0981 MDMin: 88 12:35:38 -5260.940881 0.0970 MDMin: 89 12:35:39 -5260.940908 0.0937 MDMin: 90 12:35:39 -5260.940934 0.0926 MDMin: 91 12:35:40 -5260.940960 0.0931 MDMin: 92 12:35:41 -5260.940986 0.0921 MDMin: 93 12:35:41 -5260.941012 0.0891 MDMin: 94 12:35:42 -5260.941037 0.0879 MDMin: 95 12:35:43 -5260.941063 0.0886 MDMin: 96 12:35:43 -5260.941089 0.0878 MDMin: 97 12:35:44 -5260.941114 0.0850 MDMin: 98 12:35:45 -5260.941139 0.0837 MDMin: 99 12:35:46 -5260.939906 0.1808 MDMin: 100 12:35:46 -5260.939676 0.1674 MDMin: 101 12:35:47 -5260.939086 0.1390 MDMin: 102 12:35:48 -5260.938171 0.1562 MDMin: 103 12:35:48 -5260.937575 0.3064 MDMin: 104 12:35:49 -5260.937372 0.0913 MDMin: 105 12:35:50 -5260.936894 0.1203 MDMin: 106 12:35:50 -5260.936192 0.2059 MDMin: 107 12:35:51 -5260.935457 0.4891 MDMin: 108 12:35:52 -5260.934806 0.8629 MDMin: 109 12:35:53 -5260.934270 1.1158 MDMin: 110 12:35:54 -5260.933851 1.0927 MDMin: 111 12:35:55 -5260.933514 0.9330 MDMin: 112 12:35:55 -5260.933131 0.7927 MDMin: 113 12:35:57 -5260.932726 0.6492 MDMin: 114 12:35:57 -5260.932388 0.5531 MDMin: 115 12:35:58 -5260.932076 0.4802 MDMin: 116 12:35:59 -5260.931701 0.4055 MDMin: 117 12:36:00 -5260.931323 0.4356 MDMin: 118 12:36:01 -5260.931012 0.5345 MDMin: 119 12:36:02 -5260.930759 0.6386 MDMin: 120 12:36:03 -5260.930496 0.7627 MDMin: 121 12:36:04 -5260.930242 0.8934 MDMin: 122 12:36:05 -5260.930033 0.9893 MDMin: 123 12:36:06 -5260.929893 1.0292 MDMin: 124 12:36:07 -5260.929782 1.0162 MDMin: 125 12:36:08 -5260.929703 0.9454 MDMin: 126 12:36:08 -5260.929667 0.8340 MDMin: 127 12:36:09 -5260.929687 0.7202 MDMin: 128 12:36:09 -5260.929744 0.6103 MDMin: 129 12:36:10 -5260.929859 0.4967 MDMin: 130 12:36:11 -5260.930034 0.3937 MDMin: 131 12:36:12 -5260.930249 0.3209 MDMin: 132 12:36:13 -5260.930508 0.2610 MDMin: 133 12:36:13 -5260.930874 0.2034 MDMin: 134 12:36:14 -5260.931329 0.1569 MDMin: 135 12:36:14 -5260.931783 0.1363 MDMin: 136 12:36:15 -5260.932294 0.1072 MDMin: 137 12:36:17 -5260.932990 0.1358 MDMin: 138 12:36:18 -5260.933803 0.1560 MDMin: 139 12:36:18 -5260.934557 0.1314 MDMin: 140 12:36:19 -5260.935375 0.1017 MDMin: 141 12:36:20 -5260.936460 0.1279 MDMin: 142 12:36:21 -5260.937699 0.1512 MDMin: 143 12:36:21 -5260.938815 0.1306 MDMin: 144 12:36:22 -5260.939973 0.0995 MDMin: 145 12:36:23 -5260.941461 0.1207 MDMin: 146 12:36:23 -5260.943150 0.1455 MDMin: 147 12:36:24 -5260.944666 0.1328 MDMin: 148 12:36:24 -5260.946159 0.1004 MDMin: 149 12:36:25 -5260.948011 0.1152 MDMin: 150 12:36:25 -5260.949966 0.7481 MDMin: 151 12:36:26 -5260.948206 0.6279 MDMin: 152 12:36:27 -5260.944687 0.4130 MDMin: 153 12:36:27 -5260.940781 0.2755 MDMin: 154 12:36:28 -5260.940473 0.3077 MDMin: 155 12:36:29 -5260.940859 0.1911 MDMin: 156 12:36:30 -5260.944019 0.2537 MDMin: 157 12:36:30 -5260.950554 0.3082 MDMin: 158 12:36:31 -5260.951099 0.3609 MDMin: 159 12:36:31 -5260.951992 0.4674 MDMin: 160 12:36:32 -5260.953173 0.6018 MDMin: 161 12:36:33 -5260.954420 0.6435 MDMin: 162 12:36:34 -5260.955355 0.6208 MDMin: 163 12:36:34 -5260.955840 0.5798 MDMin: 164 12:36:35 -5260.956640 0.4786 MDMin: 165 12:36:36 -5260.957793 0.3062 MDMin: 166 12:36:37 -5260.958645 0.2830 MDMin: 167 12:36:38 -5260.958981 0.2099 MDMin: 168 12:36:39 -5260.959956 0.1514 MDMin: 169 12:36:40 -5260.961382 0.1461 MDMin: 170 12:36:41 -5260.962362 0.2168 MDMin: 171 12:36:41 -5260.962683 0.0788 MDMin: 172 12:36:42 -5260.963763 0.0894 MDMin: 173 12:36:43 -5260.964867 0.1400 MDMin: 174 12:36:44 -5260.965539 0.0651 MDMin: 175 12:36:45 -5260.966337 0.0534 MDMin: 176 12:36:45 -5260.967544 0.0707 MDMin: 177 12:36:45 -5260.968895 0.1169 MDMin: 178 12:36:45 -5260.969811 0.0800 MDMin: 179 12:36:46 -5260.970668 0.0487 MDMin: 180 12:36:46 -5260.971993 0.0547 MDMin: 181 12:36:46 -5260.973674 0.0967 MDMin: 182 12:36:47 -5260.974989 0.1008 MDMin: 183 12:36:47 -5260.975921 0.0503 MDMin: 184 12:36:47 -5260.977371 0.0514 MDMin: 185 12:36:47 -5260.979400 0.0799 MDMin: 186 12:36:47 -5260.981218 0.1136 MDMin: 187 12:36:47 -5260.982311 0.0562 MDMin: 188 12:36:48 -5260.983828 0.0585 MDMin: 189 12:36:48 -5260.986036 0.0675 MDMin: 190 12:36:49 -5260.988253 0.1089 MDMin: 191 12:36:49 -5260.989648 0.0798 MDMin: 192 12:36:50 -5260.991142 0.0880 MDMin: 193 12:36:51 -5260.993346 0.1035 MDMin: 194 12:36:52 -5260.995867 0.1252 MDMin: 195 12:36:53 -5260.997743 0.1470 MDMin: 196 12:36:54 -5260.999272 0.1676 MDMin: 197 12:36:54 -5261.001412 0.2026 MDMin: 198 12:36:55 -5261.004086 0.2551 MDMin: 199 12:36:56 -5261.006549 0.3141 MDMin: 200 12:36:57 -5261.008506 0.3649 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5262.093021 Iterations: 16 Function evaluations: 32 Formation Energy: 3.030171341715686 Migration Energy: -0.8964780307496767 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -0.8735423233831625, 3.035485639882154] [4, -0.8912133760218239, 3.031440012290659] [5, -0.8964780307496767, 3.030171341715686] [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: [-0.8735423233831625, -0.8912133760218239] Fitting Results: (array([-0.90410847, 0.82528592]), 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: [-0.8912133760218239, -0.8964780307496767] Fitting Results: (array([-0.9020016 , 0.69044652]), 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: [-0.8735423233831625, -0.8912133760218239, -0.8964780307496767] Fitting Results: (array([-0.90320521, 0.7975649 ]), array([3.56422618e-07]), 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: [3.035485639882154, 3.031440012290659] Fitting Results: (array([3.0284878 , 0.18894174]), 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: [3.031440012290659, 3.030171341715686] Fitting Results: (array([3.02884028, 0.16638303]), 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: [3.035485639882154, 3.031440012290659, 3.030171341715686] Fitting Results: (array([3.02863891, 0.184304 ]), array([9.97609159e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-0.902001602923161, 0.0012036108897915954] Vacancy Formation Energy: [3.0288402775058767, 0.00020136486461597158] 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" -0.902001602923161 "source-unit" "eV" "source-std-uncert-value" 0.0012036108897915954 } "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" 5.4300043284893045 "source-unit" "angstrom" } "host-b" { "source-value" 5.4300043284893045 "source-unit" "angstrom" } "host-c" { "source-value" 5.4300043284893045 "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" 3.0288402775058767 "source-unit" "eV" "source-std-uncert-value" 0.00020136486461597158 } "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" 5.4300043284893045 "source-unit" "angstrom" } "host-b" { "source-value" 5.4300043284893045 "source-unit" "angstrom" } "host-c" { "source-value" 5.4300043284893045 "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" -42.155969681549344 "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" 5.4300043284893045 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4300043284893045 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4300043284893045 "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" ] } } ]