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 Tersoff_LAMMPS_Erhart_Albe_SiII_CSi__MO_408791041969_001 diamond [5.42939171195] 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 22:16:06 -986.205731 5.9206 MDMin: 1 22:16:06 -988.160770 3.7136 MDMin: 2 22:16:06 -988.943645 4.5037 MDMin: 3 22:16:07 -989.545136 2.9131 MDMin: 4 22:16:07 -989.659802 2.3830 MDMin: 5 22:16:07 -989.752633 1.8074 MDMin: 6 22:16:07 -989.789297 1.4650 MDMin: 7 22:16:07 -989.804398 1.0518 MDMin: 8 22:16:07 -989.812518 0.6169 MDMin: 9 22:16:07 -989.817246 0.7906 MDMin: 10 22:16:07 -989.819448 0.8914 MDMin: 11 22:16:07 -989.820177 0.9892 MDMin: 12 22:16:07 -989.820024 1.0383 MDMin: 13 22:16:07 -989.819191 1.0436 MDMin: 14 22:16:07 -989.817855 0.9726 MDMin: 15 22:16:07 -989.816185 0.8705 MDMin: 16 22:16:07 -989.814232 0.7593 MDMin: 17 22:16:07 -989.812003 0.7198 MDMin: 18 22:16:07 -989.809583 0.6583 MDMin: 19 22:16:07 -989.807061 0.5976 MDMin: 20 22:16:07 -989.804417 0.5290 MDMin: 21 22:16:08 -989.801634 0.4658 MDMin: 22 22:16:08 -989.798798 0.4021 MDMin: 23 22:16:08 -989.795968 0.3487 MDMin: 24 22:16:08 -989.793096 0.2969 MDMin: 25 22:16:08 -989.790167 0.2532 MDMin: 26 22:16:08 -989.787261 0.2122 MDMin: 27 22:16:08 -989.784413 0.1794 MDMin: 28 22:16:08 -989.781556 0.1482 MDMin: 29 22:16:08 -989.778681 0.1227 MDMin: 30 22:16:08 -989.775869 0.0991 MDMin: 31 22:16:08 -989.773138 0.0842 MDMin: 32 22:16:08 -989.770412 0.0808 MDMin: 33 22:16:08 -989.767689 0.0745 MDMin: 34 22:16:08 -989.765057 0.0706 MDMin: 35 22:16:08 -989.762517 0.0650 MDMin: 36 22:16:08 -989.759982 0.0612 MDMin: 37 22:16:08 -989.757463 0.0607 MDMin: 38 22:16:08 -989.755050 0.0603 MDMin: 39 22:16:09 -989.752722 0.0599 MDMin: 40 22:16:09 -989.750379 0.0594 MDMin: 41 22:16:09 -989.748049 0.0590 MDMin: 42 22:16:09 -989.745831 0.0585 MDMin: 43 22:16:09 -989.743676 0.0581 MDMin: 44 22:16:09 -989.741478 0.0576 MDMin: 45 22:16:09 -989.739296 0.0571 MDMin: 46 22:16:09 -989.737234 0.0567 MDMin: 47 22:16:09 -989.735214 0.0562 MDMin: 48 22:16:09 -989.733130 0.0557 MDMin: 49 22:16:09 -989.731074 0.0552 MDMin: 50 22:16:09 -989.729149 0.0547 MDMin: 51 22:16:09 -989.727245 0.0542 MDMin: 52 22:16:09 -989.725266 0.0536 MDMin: 53 22:16:09 -989.723330 0.0531 MDMin: 54 22:16:09 -989.721531 0.0526 MDMin: 55 22:16:10 -989.719739 0.0520 MDMin: 56 22:16:10 -989.717867 0.0515 MDMin: 57 22:16:10 -989.716049 0.0509 MDMin: 58 22:16:10 -989.714368 0.0504 MDMin: 59 22:16:10 -989.712687 0.0499 MDMin: 60 22:16:10 -989.710929 0.0493 MDMin: 61 22:16:10 -989.709227 0.0488 MDMin: 62 22:16:10 -989.707659 0.0483 MDMin: 63 22:16:10 -989.706092 0.0477 MDMin: 64 22:16:10 -989.704451 0.0472 MDMin: 65 22:16:10 -989.702865 0.0467 MDMin: 66 22:16:10 -989.701406 0.0462 MDMin: 67 22:16:10 -989.699951 0.0457 MDMin: 68 22:16:10 -989.698430 0.0452 MDMin: 69 22:16:10 -989.696955 0.0446 MDMin: 70 22:16:10 -989.695601 0.0442 MDMin: 71 22:16:10 -989.694256 0.0437 MDMin: 72 22:16:11 -989.692851 0.0432 MDMin: 73 22:16:11 -989.691485 0.0427 MDMin: 74 22:16:11 -989.690231 0.0423 MDMin: 75 22:16:11 -989.688992 0.0418 MDMin: 76 22:16:11 -989.687697 0.0413 MDMin: 77 22:16:11 -989.686435 0.0496 MDMin: 78 22:16:11 -989.685258 0.0551 MDMin: 79 22:16:11 -989.684034 0.0574 MDMin: 80 22:16:11 -989.682799 0.0584 MDMin: 81 22:16:11 -989.681694 0.0589 MDMin: 82 22:16:11 -989.680690 0.0591 MDMin: 83 22:16:11 -989.679652 0.0591 MDMin: 84 22:16:11 -989.678595 0.0589 MDMin: 85 22:16:11 -989.677636 0.0587 MDMin: 86 22:16:11 -989.676766 0.0584 MDMin: 87 22:16:11 -989.675873 0.0581 MDMin: 88 22:16:11 -989.674953 0.0576 MDMin: 89 22:16:12 -989.674107 0.0572 MDMin: 90 22:16:12 -989.673337 0.0567 MDMin: 91 22:16:12 -989.672546 0.0562 MDMin: 92 22:16:12 -989.671725 0.0555 MDMin: 93 22:16:12 -989.670963 0.0549 MDMin: 94 22:16:12 -989.670271 0.0544 MDMin: 95 22:16:12 -989.669558 0.0537 MDMin: 96 22:16:12 -989.668816 0.0530 MDMin: 97 22:16:12 -989.668126 0.0524 MDMin: 98 22:16:12 -989.667500 0.0517 MDMin: 99 22:16:12 -989.666855 0.0510 MDMin: 100 22:16:12 -989.666181 0.0503 MDMin: 101 22:16:12 -989.665555 0.0496 MDMin: 102 22:16:12 -989.664988 0.0490 MDMin: 103 22:16:12 -989.664404 0.0483 MDMin: 104 22:16:12 -989.663793 0.0481 MDMin: 105 22:16:12 -989.663226 0.0504 MDMin: 106 22:16:13 -989.662721 0.0620 MDMin: 107 22:16:13 -989.662228 0.1011 MDMin: 108 22:16:13 -989.661807 0.1682 MDMin: 109 22:16:13 -989.661500 0.1855 MDMin: 110 22:16:13 -989.661260 0.1300 MDMin: 111 22:16:13 -989.661025 0.0891 MDMin: 112 22:16:13 -989.660679 0.1173 MDMin: 113 22:16:13 -989.660320 0.1727 MDMin: 114 22:16:13 -989.660049 0.1691 MDMin: 115 22:16:13 -989.659834 0.1049 MDMin: 116 22:16:13 -989.659592 0.0847 MDMin: 117 22:16:13 -989.659240 0.1240 MDMin: 118 22:16:13 -989.658919 0.1711 MDMin: 119 22:16:13 -989.658683 0.1456 MDMin: 120 22:16:13 -989.658488 0.0825 MDMin: 121 22:16:13 -989.658220 0.0871 MDMin: 122 22:16:13 -989.657875 0.1384 MDMin: 123 22:16:13 -989.657605 0.1621 MDMin: 124 22:16:14 -989.657406 0.1095 MDMin: 125 22:16:14 -989.657217 0.0696 MDMin: 126 22:16:14 -989.656911 0.0969 MDMin: 127 22:16:14 -989.656596 0.1521 MDMin: 128 22:16:14 -989.656378 0.1414 MDMin: 129 22:16:14 -989.656212 0.0753 MDMin: 130 22:16:14 -989.655990 0.0724 MDMin: 131 22:16:14 -989.655678 0.1172 MDMin: 132 22:16:14 -989.655431 0.1478 MDMin: 133 22:16:14 -989.655258 0.1017 MDMin: 134 22:16:14 -989.655099 0.0598 MDMin: 135 22:16:14 -989.654830 0.0831 MDMin: 136 22:16:14 -989.654546 0.1383 MDMin: 137 22:16:14 -989.654359 0.1281 MDMin: 138 22:16:14 -989.654222 0.0613 MDMin: 139 22:16:14 -989.654020 0.0645 MDMin: 140 22:16:14 -989.653740 0.1114 MDMin: 141 22:16:14 -989.653537 0.1334 MDMin: 142 22:16:15 -989.653400 0.0778 MDMin: 143 22:16:15 -989.653258 0.0527 MDMin: 144 22:16:15 -989.653013 0.0807 MDMin: 145 22:16:15 -989.652783 0.1289 MDMin: 146 22:16:15 -989.652640 0.1015 MDMin: 147 22:16:15 -989.652531 0.0463 MDMin: 148 22:16:15 -989.652326 0.0613 MDMin: 149 22:16:15 -989.652082 0.1158 MDMin: 150 22:16:15 -989.651935 0.1154 MDMin: 151 22:16:15 -989.651839 0.0487 MDMin: 152 22:16:15 -989.651685 0.0521 MDMin: 153 22:16:15 -989.651467 0.0939 MDMin: 154 22:16:15 -989.651318 0.1138 MDMin: 155 22:16:15 -989.651225 0.0594 MDMin: 156 22:16:15 -989.651117 0.0449 MDMin: 157 22:16:15 -989.650935 0.0709 MDMin: 158 22:16:16 -989.650779 0.1089 MDMin: 159 22:16:16 -989.650686 0.0748 MDMin: 160 22:16:16 -989.650610 0.0372 MDMin: 161 22:16:16 -989.650457 0.0525 MDMin: 162 22:16:16 -989.650288 0.1031 MDMin: 163 22:16:16 -989.650199 0.0907 MDMin: 164 22:16:16 -989.650143 0.0317 MDMin: 165 22:16:16 -989.650015 0.0410 MDMin: 166 22:16:16 -989.649849 0.0913 MDMin: 167 22:16:16 -989.649767 0.1011 MDMin: 168 22:16:16 -989.649724 0.0308 MDMin: 169 22:16:16 -989.649631 0.0366 MDMin: 170 22:16:16 -989.649500 0.0770 MDMin: 171 22:16:16 -989.649430 0.0969 MDMin: 172 22:16:16 -989.649397 0.0335 MDMin: 173 22:16:16 -989.649338 0.0347 MDMin: 174 22:16:16 -989.649250 0.0636 MDMin: 175 22:16:16 -989.649196 0.0860 MDMin: 176 22:16:17 -989.649171 0.0379 MDMin: 177 22:16:17 -989.649137 0.0325 MDMin: 178 22:16:17 -989.649083 0.0518 MDMin: 179 22:16:17 -989.649046 0.0763 MDMin: 180 22:16:17 -989.649032 0.0424 MDMin: 181 22:16:17 -989.649016 0.0288 MDMin: 182 22:16:17 -989.648989 0.0407 MDMin: 183 22:16:17 -989.648971 0.0673 MDMin: 184 22:16:17 -989.648969 0.0456 MDMin: 185 22:16:17 -989.648968 0.0237 MDMin: 186 22:16:17 -989.648966 0.0292 MDMin: 187 22:16:17 -989.648972 0.0520 MDMin: 188 22:16:17 -989.648986 0.0427 MDMin: 189 22:16:17 -989.648998 0.0194 MDMin: 190 22:16:17 -989.649018 0.0199 MDMin: 191 22:16:17 -989.649055 0.0245 MDMin: 192 22:16:18 -989.649088 0.0233 MDMin: 193 22:16:18 -989.649112 0.0181 MDMin: 194 22:16:18 -989.649147 0.0180 MDMin: 195 22:16:18 -989.649204 0.0175 MDMin: 196 22:16:18 -989.649252 0.0171 MDMin: 197 22:16:18 -989.649287 0.0174 MDMin: 198 22:16:18 -989.649324 0.0174 MDMin: 199 22:16:18 -989.649392 0.0170 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 989.787211 Iterations: 18 Function evaluations: 36 Formation Energy: 3.14079733403 Migration Energy: 1.30675744143 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:16:19 -2355.019137 5.9161 MDMin: 1 22:16:20 -2356.976746 3.7061 MDMin: 2 22:16:20 -2357.754519 4.4326 MDMin: 3 22:16:20 -2358.354176 2.9213 MDMin: 4 22:16:20 -2358.468215 2.3697 MDMin: 5 22:16:20 -2358.559952 1.7975 MDMin: 6 22:16:20 -2358.597145 1.4576 MDMin: 7 22:16:20 -2358.613403 1.0573 MDMin: 8 22:16:20 -2358.622901 0.6708 MDMin: 9 22:16:21 -2358.629303 0.8502 MDMin: 10 22:16:21 -2358.633170 0.9575 MDMin: 11 22:16:21 -2358.635327 1.0484 MDMin: 12 22:16:21 -2358.636395 1.0707 MDMin: 13 22:16:21 -2358.636605 1.0343 MDMin: 14 22:16:21 -2358.636081 0.9216 MDMin: 15 22:16:21 -2358.635019 0.7999 MDMin: 16 22:16:21 -2358.633561 0.7356 MDMin: 17 22:16:22 -2358.631744 0.6675 MDMin: 18 22:16:22 -2358.629658 0.5869 MDMin: 19 22:16:22 -2358.627442 0.5153 MDMin: 20 22:16:22 -2358.625103 0.4448 MDMin: 21 22:16:22 -2358.622601 0.3832 MDMin: 22 22:16:22 -2358.620031 0.3258 MDMin: 23 22:16:22 -2358.617492 0.2800 MDMin: 24 22:16:23 -2358.614916 0.2381 MDMin: 25 22:16:23 -2358.612250 0.2029 MDMin: 26 22:16:23 -2358.609601 0.1714 MDMin: 27 22:16:23 -2358.607038 0.1468 MDMin: 28 22:16:23 -2358.604454 0.1240 MDMin: 29 22:16:23 -2358.601803 0.1051 MDMin: 30 22:16:23 -2358.599211 0.0880 MDMin: 31 22:16:23 -2358.596727 0.0749 MDMin: 32 22:16:24 -2358.594216 0.0638 MDMin: 33 22:16:24 -2358.591643 0.0633 MDMin: 34 22:16:24 -2358.589159 0.0629 MDMin: 35 22:16:24 -2358.586797 0.0624 MDMin: 36 22:16:24 -2358.584393 0.0619 MDMin: 37 22:16:24 -2358.581930 0.0614 MDMin: 38 22:16:24 -2358.579579 0.0608 MDMin: 39 22:16:24 -2358.577356 0.0603 MDMin: 40 22:16:25 -2358.575080 0.0598 MDMin: 41 22:16:25 -2358.572745 0.0592 MDMin: 42 22:16:25 -2358.570542 0.0587 MDMin: 43 22:16:25 -2358.568469 0.0581 MDMin: 44 22:16:25 -2358.566329 0.0576 MDMin: 45 22:16:25 -2358.564127 0.0570 MDMin: 46 22:16:25 -2358.562070 0.0564 MDMin: 47 22:16:26 -2358.560160 0.0559 MDMin: 48 22:16:26 -2358.558160 0.0553 MDMin: 49 22:16:26 -2358.556088 0.0548 MDMin: 50 22:16:26 -2358.554187 0.0542 MDMin: 51 22:16:26 -2358.552425 0.0537 MDMin: 52 22:16:26 -2358.550554 0.0531 MDMin: 53 22:16:26 -2358.548617 0.0525 MDMin: 54 22:16:26 -2358.546863 0.0520 MDMin: 55 22:16:26 -2358.545240 0.0515 MDMin: 56 22:16:27 -2358.543492 0.0509 MDMin: 57 22:16:27 -2358.541682 0.0503 MDMin: 58 22:16:27 -2358.540065 0.0498 MDMin: 59 22:16:27 -2358.538570 0.0493 MDMin: 60 22:16:27 -2358.536939 0.0488 MDMin: 61 22:16:27 -2358.535249 0.0482 MDMin: 62 22:16:27 -2358.533759 0.0477 MDMin: 63 22:16:28 -2358.532383 0.0472 MDMin: 64 22:16:28 -2358.530864 0.0467 MDMin: 65 22:16:28 -2358.529288 0.0462 MDMin: 66 22:16:28 -2358.527916 0.0457 MDMin: 67 22:16:28 -2358.526652 0.0452 MDMin: 68 22:16:28 -2358.525241 0.0447 MDMin: 69 22:16:28 -2358.523775 0.0442 MDMin: 70 22:16:28 -2358.522511 0.0437 MDMin: 71 22:16:29 -2358.521353 0.0433 MDMin: 72 22:16:29 -2358.520048 0.0428 MDMin: 73 22:16:29 -2358.518687 0.0423 MDMin: 74 22:16:29 -2358.517523 0.0419 MDMin: 75 22:16:29 -2358.516465 0.0415 MDMin: 76 22:16:29 -2358.515264 0.0443 MDMin: 77 22:16:29 -2358.513999 0.0547 MDMin: 78 22:16:30 -2358.512882 0.0566 MDMin: 79 22:16:30 -2358.511826 0.0579 MDMin: 80 22:16:30 -2358.510769 0.0584 MDMin: 81 22:16:30 -2358.509728 0.0586 MDMin: 82 22:16:30 -2358.508763 0.0587 MDMin: 83 22:16:30 -2358.507861 0.0586 MDMin: 84 22:16:30 -2358.506963 0.0584 MDMin: 85 22:16:30 -2358.506075 0.0581 MDMin: 86 22:16:31 -2358.505247 0.0577 MDMin: 87 22:16:31 -2358.504472 0.0573 MDMin: 88 22:16:31 -2358.503699 0.0569 MDMin: 89 22:16:31 -2358.502928 0.0564 MDMin: 90 22:16:31 -2358.502203 0.0558 MDMin: 91 22:16:31 -2358.501523 0.0553 MDMin: 92 22:16:31 -2358.500843 0.0547 MDMin: 93 22:16:31 -2358.500162 0.0540 MDMin: 94 22:16:32 -2358.499518 0.0534 MDMin: 95 22:16:32 -2358.498914 0.0528 MDMin: 96 22:16:32 -2358.498310 0.0521 MDMin: 97 22:16:32 -2358.497703 0.0514 MDMin: 98 22:16:32 -2358.497129 0.0507 MDMin: 99 22:16:32 -2358.496591 0.0501 MDMin: 100 22:16:32 -2358.496053 0.0496 MDMin: 101 22:16:33 -2358.495512 0.0499 MDMin: 102 22:16:33 -2358.495003 0.0555 MDMin: 103 22:16:33 -2358.494538 0.0798 MDMin: 104 22:16:33 -2358.494123 0.1391 MDMin: 105 22:16:33 -2358.493802 0.1923 MDMin: 106 22:16:33 -2358.493559 0.1749 MDMin: 107 22:16:33 -2358.493355 0.1131 MDMin: 108 22:16:33 -2358.493114 0.1023 MDMin: 109 22:16:34 -2358.492795 0.1462 MDMin: 110 22:16:34 -2358.492513 0.1855 MDMin: 111 22:16:34 -2358.492295 0.1549 MDMin: 112 22:16:34 -2358.492106 0.0969 MDMin: 113 22:16:34 -2358.491858 0.1022 MDMin: 114 22:16:34 -2358.491553 0.1526 MDMin: 115 22:16:34 -2358.491305 0.1758 MDMin: 116 22:16:34 -2358.491115 0.1278 MDMin: 117 22:16:35 -2358.490935 0.0841 MDMin: 118 22:16:35 -2358.490671 0.1076 MDMin: 119 22:16:35 -2358.490390 0.1610 MDMin: 120 22:16:35 -2358.490181 0.1597 MDMin: 121 22:16:35 -2358.490018 0.0982 MDMin: 122 22:16:35 -2358.489832 0.0806 MDMin: 123 22:16:35 -2358.489562 0.1191 MDMin: 124 22:16:35 -2358.489322 0.1619 MDMin: 125 22:16:36 -2358.489149 0.1322 MDMin: 126 22:16:36 -2358.489004 0.0752 MDMin: 127 22:16:36 -2358.488792 0.0865 MDMin: 128 22:16:36 -2358.488536 0.1382 MDMin: 129 22:16:36 -2358.488347 0.1504 MDMin: 130 22:16:36 -2358.488209 0.0926 MDMin: 131 22:16:36 -2358.488060 0.0682 MDMin: 132 22:16:37 -2358.487828 0.1011 MDMin: 133 22:16:37 -2358.487615 0.1476 MDMin: 134 22:16:37 -2358.487470 0.1214 MDMin: 135 22:16:37 -2358.487353 0.0639 MDMin: 136 22:16:37 -2358.487171 0.0761 MDMin: 137 22:16:37 -2358.486949 0.1274 MDMin: 138 22:16:37 -2358.486796 0.1355 MDMin: 139 22:16:37 -2358.486688 0.0753 MDMin: 140 22:16:38 -2358.486559 0.0615 MDMin: 141 22:16:38 -2358.486362 0.0964 MDMin: 142 22:16:38 -2358.486195 0.1343 MDMin: 143 22:16:38 -2358.486086 0.0976 MDMin: 144 22:16:38 -2358.485992 0.0528 MDMin: 145 22:16:38 -2358.485829 0.0720 MDMin: 146 22:16:38 -2358.485651 0.1248 MDMin: 147 22:16:38 -2358.485541 0.1157 MDMin: 148 22:16:39 -2358.485465 0.0522 MDMin: 149 22:16:39 -2358.485340 0.0590 MDMin: 150 22:16:39 -2358.485175 0.1054 MDMin: 151 22:16:39 -2358.485067 0.1190 MDMin: 152 22:16:39 -2358.484998 0.0604 MDMin: 153 22:16:39 -2358.484911 0.0508 MDMin: 154 22:16:39 -2358.484775 0.0822 MDMin: 155 22:16:39 -2358.484668 0.1149 MDMin: 156 22:16:40 -2358.484603 0.0746 MDMin: 157 22:16:40 -2358.484544 0.0431 MDMin: 158 22:16:40 -2358.484435 0.0624 MDMin: 159 22:16:40 -2358.484327 0.1095 MDMin: 160 22:16:40 -2358.484269 0.0895 MDMin: 161 22:16:40 -2358.484229 0.0371 MDMin: 162 22:16:40 -2358.484144 0.0492 MDMin: 163 22:16:41 -2358.484045 0.1003 MDMin: 164 22:16:41 -2358.483997 0.0997 MDMin: 165 22:16:41 -2358.483970 0.0349 MDMin: 166 22:16:41 -2358.483912 0.0426 MDMin: 167 22:16:41 -2358.483838 0.0872 MDMin: 168 22:16:41 -2358.483803 0.0996 MDMin: 169 22:16:41 -2358.483786 0.0366 MDMin: 170 22:16:41 -2358.483755 0.0396 MDMin: 171 22:16:42 -2358.483713 0.0735 MDMin: 172 22:16:42 -2358.483694 0.0918 MDMin: 173 22:16:42 -2358.483688 0.0404 MDMin: 174 22:16:42 -2358.483676 0.0371 MDMin: 175 22:16:42 -2358.483663 0.0610 MDMin: 176 22:16:42 -2358.483662 0.0835 MDMin: 177 22:16:42 -2358.483667 0.0448 MDMin: 178 22:16:42 -2358.483671 0.0337 MDMin: 179 22:16:43 -2358.483682 0.0499 MDMin: 180 22:16:43 -2358.483701 0.0766 MDMin: 181 22:16:43 -2358.483720 0.0490 MDMin: 182 22:16:43 -2358.483737 0.0292 MDMin: 183 22:16:43 -2358.483770 0.0395 MDMin: 184 22:16:43 -2358.483815 0.0695 MDMin: 185 22:16:43 -2358.483851 0.0529 MDMin: 186 22:16:44 -2358.483877 0.0238 MDMin: 187 22:16:44 -2358.483933 0.0287 MDMin: 188 22:16:44 -2358.484016 0.0552 MDMin: 189 22:16:44 -2358.484074 0.0524 MDMin: 190 22:16:44 -2358.484111 0.0199 MDMin: 191 22:16:44 -2358.484189 0.0205 MDMin: 192 22:16:44 -2358.484312 0.0267 MDMin: 193 22:16:44 -2358.484392 0.0277 MDMin: 194 22:16:45 -2358.484442 0.0186 MDMin: 195 22:16:45 -2358.484518 0.0185 MDMin: 196 22:16:45 -2358.484645 0.0181 MDMin: 197 22:16:45 -2358.484741 0.0177 MDMin: 198 22:16:45 -2358.484804 0.0178 MDMin: 199 22:16:45 -2358.484868 0.0178 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2358.614705 Iterations: 17 Function evaluations: 34 Formation Energy: 3.14067183268 Migration Energy: 1.28632343123 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:16:48 -4611.703745 5.9143 MDMin: 1 22:16:48 -4613.662662 3.7026 MDMin: 2 22:16:48 -4614.438156 4.4004 MDMin: 3 22:16:48 -4615.036779 2.9244 MDMin: 4 22:16:49 -4615.150441 2.3632 MDMin: 5 22:16:49 -4615.241453 1.7925 MDMin: 6 22:16:49 -4615.278451 1.4535 MDMin: 7 22:16:49 -4615.294657 1.0571 MDMin: 8 22:16:49 -4615.304166 0.6969 MDMin: 9 22:16:50 -4615.310632 0.8778 MDMin: 10 22:16:50 -4615.314648 0.9837 MDMin: 11 22:16:50 -4615.317006 1.0671 MDMin: 12 22:16:50 -4615.318306 1.0764 MDMin: 13 22:16:51 -4615.318780 1.0249 MDMin: 14 22:16:51 -4615.318525 0.8999 MDMin: 15 22:16:51 -4615.317712 0.7939 MDMin: 16 22:16:51 -4615.316483 0.7180 MDMin: 17 22:16:52 -4615.314874 0.6402 MDMin: 18 22:16:52 -4615.312973 0.5531 MDMin: 19 22:16:52 -4615.310927 0.4781 MDMin: 20 22:16:52 -4615.308748 0.4070 MDMin: 21 22:16:52 -4615.306392 0.3457 MDMin: 22 22:16:53 -4615.303960 0.2903 MDMin: 23 22:16:53 -4615.301561 0.2469 MDMin: 24 22:16:53 -4615.299121 0.2082 MDMin: 25 22:16:53 -4615.296578 0.1757 MDMin: 26 22:16:54 -4615.294052 0.1474 MDMin: 27 22:16:54 -4615.291618 0.1254 MDMin: 28 22:16:54 -4615.289156 0.1056 MDMin: 29 22:16:54 -4615.286613 0.0890 MDMin: 30 22:16:54 -4615.284132 0.0745 MDMin: 31 22:16:55 -4615.281769 0.0644 MDMin: 32 22:16:55 -4615.279367 0.0640 MDMin: 33 22:16:55 -4615.276887 0.0635 MDMin: 34 22:16:55 -4615.274501 0.0631 MDMin: 35 22:16:56 -4615.272248 0.0626 MDMin: 36 22:16:56 -4615.269939 0.0621 MDMin: 37 22:16:56 -4615.267549 0.0616 MDMin: 38 22:16:56 -4615.265280 0.0610 MDMin: 39 22:16:57 -4615.263152 0.0605 MDMin: 40 22:16:57 -4615.260948 0.0600 MDMin: 41 22:16:57 -4615.258668 0.0594 MDMin: 42 22:16:57 -4615.256533 0.0588 MDMin: 43 22:16:58 -4615.254535 0.0583 MDMin: 44 22:16:58 -4615.252445 0.0577 MDMin: 45 22:16:58 -4615.250285 0.0571 MDMin: 46 22:16:58 -4615.248287 0.0565 MDMin: 47 22:16:59 -4615.246422 0.0559 MDMin: 48 22:16:59 -4615.244453 0.0554 MDMin: 49 22:16:59 -4615.242417 0.0547 MDMin: 50 22:16:59 -4615.240555 0.0542 MDMin: 51 22:17:00 -4615.238823 0.0536 MDMin: 52 22:17:00 -4615.236977 0.0530 MDMin: 53 22:17:00 -4615.235068 0.0524 MDMin: 54 22:17:01 -4615.233340 0.0519 MDMin: 55 22:17:01 -4615.231739 0.0513 MDMin: 56 22:17:01 -4615.230018 0.0508 MDMin: 57 22:17:01 -4615.228235 0.0502 MDMin: 58 22:17:02 -4615.226636 0.0496 MDMin: 59 22:17:02 -4615.225161 0.0491 MDMin: 60 22:17:02 -4615.223562 0.0486 MDMin: 61 22:17:02 -4615.221902 0.0480 MDMin: 62 22:17:03 -4615.220426 0.0475 MDMin: 63 22:17:03 -4615.219070 0.0470 MDMin: 64 22:17:03 -4615.217591 0.0464 MDMin: 65 22:17:03 -4615.216050 0.0459 MDMin: 66 22:17:04 -4615.214690 0.0454 MDMin: 67 22:17:04 -4615.213449 0.0449 MDMin: 68 22:17:04 -4615.212086 0.0444 MDMin: 69 22:17:05 -4615.210658 0.0439 MDMin: 70 22:17:05 -4615.209403 0.0434 MDMin: 71 22:17:05 -4615.208268 0.0430 MDMin: 72 22:17:06 -4615.207017 0.0425 MDMin: 73 22:17:06 -4615.205702 0.0420 MDMin: 74 22:17:06 -4615.204550 0.0415 MDMin: 75 22:17:07 -4615.203514 0.0411 MDMin: 76 22:17:07 -4615.202367 0.0438 MDMin: 77 22:17:08 -4615.201150 0.0542 MDMin: 78 22:17:08 -4615.200061 0.0560 MDMin: 79 22:17:09 -4615.199050 0.0573 MDMin: 80 22:17:09 -4615.198037 0.0578 MDMin: 81 22:17:09 -4615.197024 0.0581 MDMin: 82 22:17:10 -4615.196086 0.0581 MDMin: 83 22:17:10 -4615.195224 0.0580 MDMin: 84 22:17:10 -4615.194367 0.0578 MDMin: 85 22:17:11 -4615.193510 0.0575 MDMin: 86 22:17:11 -4615.192710 0.0571 MDMin: 87 22:17:12 -4615.191974 0.0568 MDMin: 88 22:17:12 -4615.191242 0.0563 MDMin: 89 22:17:12 -4615.190503 0.0558 MDMin: 90 22:17:13 -4615.189808 0.0553 MDMin: 91 22:17:13 -4615.189166 0.0547 MDMin: 92 22:17:13 -4615.188528 0.0541 MDMin: 93 22:17:14 -4615.187880 0.0535 MDMin: 94 22:17:15 -4615.187267 0.0529 MDMin: 95 22:17:15 -4615.186702 0.0523 MDMin: 96 22:17:15 -4615.186140 0.0516 MDMin: 97 22:17:16 -4615.185568 0.0509 MDMin: 98 22:17:16 -4615.185027 0.0502 MDMin: 99 22:17:16 -4615.184528 0.0496 MDMin: 100 22:17:16 -4615.184033 0.0489 MDMin: 101 22:17:17 -4615.183528 0.0484 MDMin: 102 22:17:17 -4615.183051 0.0486 MDMin: 103 22:17:18 -4615.182614 0.0530 MDMin: 104 22:17:18 -4615.182189 0.0749 MDMin: 105 22:17:19 -4615.181794 0.1392 MDMin: 106 22:17:19 -4615.181502 0.2024 MDMin: 107 22:17:19 -4615.181287 0.1871 MDMin: 108 22:17:20 -4615.181109 0.1191 MDMin: 109 22:17:20 -4615.180900 0.1055 MDMin: 110 22:17:21 -4615.180618 0.1529 MDMin: 111 22:17:21 -4615.180369 0.1972 MDMin: 112 22:17:21 -4615.180180 0.1644 MDMin: 113 22:17:22 -4615.180017 0.1007 MDMin: 114 22:17:22 -4615.179799 0.1072 MDMin: 115 22:17:22 -4615.179532 0.1626 MDMin: 116 22:17:23 -4615.179318 0.1871 MDMin: 117 22:17:23 -4615.179156 0.1337 MDMin: 118 22:17:24 -4615.179001 0.0875 MDMin: 119 22:17:24 -4615.178770 0.1149 MDMin: 120 22:17:24 -4615.178529 0.1734 MDMin: 121 22:17:25 -4615.178352 0.1691 MDMin: 122 22:17:25 -4615.178215 0.1007 MDMin: 123 22:17:26 -4615.178053 0.0857 MDMin: 124 22:17:26 -4615.177821 0.1304 MDMin: 125 22:17:26 -4615.177621 0.1738 MDMin: 126 22:17:27 -4615.177479 0.1364 MDMin: 127 22:17:27 -4615.177357 0.0775 MDMin: 128 22:17:27 -4615.177171 0.0945 MDMin: 129 22:17:27 -4615.176958 0.1526 MDMin: 130 22:17:28 -4615.176806 0.1593 MDMin: 131 22:17:28 -4615.176694 0.0929 MDMin: 132 22:17:28 -4615.176565 0.0739 MDMin: 133 22:17:29 -4615.176371 0.1141 MDMin: 134 22:17:29 -4615.176203 0.1595 MDMin: 135 22:17:29 -4615.176089 0.1231 MDMin: 136 22:17:30 -4615.175994 0.0660 MDMin: 137 22:17:31 -4615.175838 0.0849 MDMin: 138 22:17:31 -4615.175661 0.1432 MDMin: 139 22:17:31 -4615.175545 0.1430 MDMin: 140 22:17:32 -4615.175462 0.0736 MDMin: 141 22:17:32 -4615.175352 0.0683 MDMin: 142 22:17:32 -4615.175193 0.1127 MDMin: 143 22:17:32 -4615.175072 0.1446 MDMin: 144 22:17:33 -4615.174993 0.0944 MDMin: 145 22:17:33 -4615.174917 0.0573 MDMin: 146 22:17:34 -4615.174787 0.0840 MDMin: 147 22:17:34 -4615.174660 0.1383 MDMin: 148 22:17:34 -4615.174584 0.1166 MDMin: 149 22:17:35 -4615.174528 0.0526 MDMin: 150 22:17:36 -4615.174428 0.0666 MDMin: 151 22:17:36 -4615.174308 0.1230 MDMin: 152 22:17:37 -4615.174238 0.1265 MDMin: 153 22:17:37 -4615.174193 0.0566 MDMin: 154 22:17:38 -4615.174124 0.0574 MDMin: 155 22:17:38 -4615.174028 0.1010 MDMin: 156 22:17:39 -4615.173964 0.1242 MDMin: 157 22:17:39 -4615.173927 0.0676 MDMin: 158 22:17:40 -4615.173884 0.0499 MDMin: 159 22:17:41 -4615.173814 0.0788 MDMin: 160 22:17:41 -4615.173758 0.1191 MDMin: 161 22:17:42 -4615.173730 0.0820 MDMin: 162 22:17:42 -4615.173705 0.0422 MDMin: 163 22:17:43 -4615.173658 0.0608 MDMin: 164 22:17:43 -4615.173613 0.1133 MDMin: 165 22:17:44 -4615.173596 0.0959 MDMin: 166 22:17:44 -4615.173586 0.0358 MDMin: 167 22:17:45 -4615.173560 0.0482 MDMin: 168 22:17:45 -4615.173535 0.1035 MDMin: 169 22:17:45 -4615.173533 0.1059 MDMin: 170 22:17:46 -4615.173535 0.0332 MDMin: 171 22:17:46 -4615.173532 0.0416 MDMin: 172 22:17:47 -4615.173536 0.0902 MDMin: 173 22:17:47 -4615.173551 0.1063 MDMin: 174 22:17:48 -4615.173565 0.0343 MDMin: 175 22:17:48 -4615.173582 0.0388 MDMin: 176 22:17:49 -4615.173616 0.0768 MDMin: 177 22:17:49 -4615.173650 0.0972 MDMin: 178 22:17:50 -4615.173676 0.0372 MDMin: 179 22:17:50 -4615.173709 0.0368 MDMin: 180 22:17:51 -4615.173767 0.0647 MDMin: 181 22:17:51 -4615.173821 0.0861 MDMin: 182 22:17:52 -4615.173860 0.0400 MDMin: 183 22:17:53 -4615.173906 0.0341 MDMin: 184 22:17:53 -4615.173983 0.0533 MDMin: 185 22:17:54 -4615.174059 0.0747 MDMin: 186 22:17:54 -4615.174112 0.0411 MDMin: 187 22:17:54 -4615.174168 0.0296 MDMin: 188 22:17:55 -4615.174262 0.0408 MDMin: 189 22:17:56 -4615.174361 0.0595 MDMin: 190 22:17:56 -4615.174431 0.0373 MDMin: 191 22:17:57 -4615.174492 0.0230 MDMin: 192 22:17:57 -4615.174599 0.0265 MDMin: 193 22:17:58 -4615.174723 0.0362 MDMin: 194 22:17:59 -4615.174808 0.0264 MDMin: 195 22:17:59 -4615.174871 0.0190 MDMin: 196 22:18:00 -4615.174992 0.0190 MDMin: 197 22:18:00 -4615.175149 0.0198 MDMin: 198 22:18:01 -4615.175251 0.0187 MDMin: 199 22:18:01 -4615.175317 0.0180 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4615.303493 Iterations: 18 Function evaluations: 36 Formation Energy: 3.14063173554 Migration Energy: 1.27927766688 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.3067574414255887, 3.140797334027866] [4, 1.28632343122581, 3.1406718326757073] [5, 1.2792776668793522, 3.140631735544048] [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: [1.3067574414255887, 1.28632343122581] Fitting Results: (array([1.27141213, 0.9543235 ]), 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: [1.28632343122581, 1.2792776668793522] Fitting Results: (array([1.27188539, 0.92403467]), 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: [1.3067574414255887, 1.28632343122581, 1.2792776668793522] Fitting Results: (array([1.27161502, 0.94809656]), array([1.79844349e-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: [3.140797334027866, 3.1406718326757073] Fitting Results: (array([3.14058025, 0.00586125]), 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: [3.1406718326757073, 3.140631735544048] Fitting Results: (array([3.14058967, 0.00525864]), 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: [3.140797334027866, 3.1406718326757073, 3.140631735544048] Fitting Results: (array([3.14058429, 0.00573736]), array([7.1188097e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.2718853895322482, 0.0002704182196349232] Vacancy Formation Energy: [3.140589666422305, 6.564419343143117e-06] FIRE Uncertainty: 3.76260686608e-06 [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" 1.2718853895322482 "source-unit" "eV" "source-std-uncert-value" 0.0002704182196349232 } "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" 5.42939171195 "source-unit" "angstrom" } "host-b" { "source-value" 5.42939171195 "source-unit" "angstrom" } "host-c" { "source-value" 5.42939171195 "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" 3.140589666422305 "source-unit" "eV" "source-std-uncert-value" 6.564419343143117e-06 } "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" 5.42939171195 "source-unit" "angstrom" } "host-b" { "source-value" 5.42939171195 "source-unit" "angstrom" } "host-c" { "source-value" 5.42939171195 "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" -36.99478199992705 "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" 5.42939171195 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.42939171195 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.42939171195 "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" ] } } ]