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 Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 diamond [5.463848382234573] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:20:05 -984.963965 0.8338 MDMin: 1 12:20:06 -985.033384 0.6483 MDMin: 2 12:20:07 -985.144763 0.3040 MDMin: 3 12:20:08 -985.170371 0.2368 MDMin: 4 12:20:09 -985.175908 0.3599 MDMin: 5 12:20:10 -985.178596 0.1503 MDMin: 6 12:20:10 -985.180335 0.2078 MDMin: 7 12:20:11 -985.181374 0.1739 MDMin: 8 12:20:12 -985.181716 0.1063 MDMin: 9 12:20:12 -985.182292 0.1177 MDMin: 10 12:20:12 -985.182639 0.1628 MDMin: 11 12:20:13 -985.182965 0.1173 MDMin: 12 12:20:13 -985.183213 0.1080 MDMin: 13 12:20:14 -985.183387 0.1164 MDMin: 14 12:20:14 -985.183718 0.1155 MDMin: 15 12:20:15 -985.183932 0.1123 MDMin: 16 12:20:15 -985.184075 0.1083 MDMin: 17 12:20:16 -985.184232 0.1100 MDMin: 18 12:20:16 -985.184387 0.1232 MDMin: 19 12:20:16 -985.184489 0.1308 MDMin: 20 12:20:17 -985.184561 0.1359 MDMin: 21 12:20:17 -985.184650 0.1421 MDMin: 22 12:20:18 -985.184740 0.1474 MDMin: 23 12:20:18 -985.184800 0.1486 MDMin: 24 12:20:19 -985.184843 0.1477 MDMin: 25 12:20:19 -985.184897 0.1452 MDMin: 26 12:20:20 -985.184954 0.1401 MDMin: 27 12:20:20 -985.184994 0.1367 MDMin: 28 12:20:21 -985.185023 0.1566 MDMin: 29 12:20:22 -985.185058 0.1856 MDMin: 30 12:20:23 -985.185095 0.2259 MDMin: 31 12:20:24 -985.185124 0.2670 MDMin: 32 12:20:25 -985.185145 0.3036 MDMin: 33 12:20:26 -985.185167 0.3449 MDMin: 34 12:20:28 -985.185192 0.3896 MDMin: 35 12:20:31 -985.185212 0.4182 MDMin: 36 12:20:34 -985.185228 0.4284 MDMin: 37 12:20:36 -985.185243 0.4223 MDMin: 38 12:20:40 -985.185260 0.3977 MDMin: 39 12:20:43 -985.185275 0.3589 MDMin: 40 12:20:48 -985.185286 0.3234 MDMin: 41 12:20:51 -985.185298 0.2841 MDMin: 42 12:20:57 -985.185311 0.2404 MDMin: 43 12:21:01 -985.185322 0.2054 MDMin: 44 12:21:07 -985.185330 0.1807 MDMin: 45 12:21:12 -985.185340 0.1542 MDMin: 46 12:21:13 -985.185351 0.1279 MDMin: 47 12:21:15 -985.185359 0.1103 MDMin: 48 12:21:20 -985.185366 0.0980 MDMin: 49 12:21:23 -985.185375 0.0826 MDMin: 50 12:21:27 -985.185384 0.0670 MDMin: 51 12:21:33 -985.185391 0.0582 MDMin: 52 12:21:38 -985.185396 0.0524 MDMin: 53 12:21:42 -985.185404 0.0447 MDMin: 54 12:21:43 -985.185413 0.0390 MDMin: 55 12:21:44 -985.185419 0.0388 MDMin: 56 12:21:45 -985.185423 0.0386 MDMin: 57 12:21:46 -985.185430 0.0382 MDMin: 58 12:21:47 -985.185440 0.0376 MDMin: 59 12:21:48 -985.185445 0.0372 MDMin: 60 12:21:50 -985.185448 0.0373 MDMin: 61 12:21:52 -985.185455 0.0379 MDMin: 62 12:21:54 -985.185007 0.0911 MDMin: 63 12:22:00 -985.184260 0.0901 MDMin: 64 12:22:04 -985.183132 0.0872 MDMin: 65 12:22:08 -985.182114 0.0833 MDMin: 66 12:22:12 -985.181947 0.0809 MDMin: 67 12:22:15 -985.182073 0.0781 MDMin: 68 12:22:16 -985.181920 0.0738 MDMin: 69 12:22:17 -985.181590 0.0695 MDMin: 70 12:22:18 -985.181319 0.0669 MDMin: 71 12:22:22 -985.180985 0.0638 MDMin: 72 12:22:27 -985.180512 0.0592 MDMin: 73 12:22:30 -985.180101 0.0552 MDMin: 74 12:22:35 -985.179842 0.0529 MDMin: 75 12:22:38 -985.179553 0.0504 MDMin: 76 12:22:42 -985.179153 0.0471 MDMin: 77 12:22:47 -985.178773 0.0450 MDMin: 78 12:22:49 -985.178516 0.0503 MDMin: 79 12:22:51 -985.178285 0.0563 MDMin: 80 12:22:52 -985.178009 0.0653 MDMin: 81 12:22:54 -985.177744 0.0891 MDMin: 82 12:22:59 -985.177547 0.1202 MDMin: 83 12:23:02 -985.177390 0.1542 MDMin: 84 12:23:04 -985.177228 0.2004 MDMin: 85 12:23:06 -985.177068 0.2595 MDMin: 86 12:23:10 -985.176940 0.3188 MDMin: 87 12:23:13 -985.176841 0.3701 MDMin: 88 12:23:15 -985.176755 0.4101 MDMin: 89 12:23:16 -985.176677 0.4351 MDMin: 90 12:23:21 -985.176615 0.4320 MDMin: 91 12:23:24 -985.176572 0.4140 MDMin: 92 12:23:27 -985.176541 0.3810 MDMin: 93 12:23:31 -985.176517 0.3381 MDMin: 94 12:23:36 -985.176505 0.2926 MDMin: 95 12:23:39 -985.176504 0.2550 MDMin: 96 12:23:44 -985.176511 0.2208 MDMin: 97 12:23:45 -985.176528 0.1888 MDMin: 98 12:23:46 -985.176554 0.1623 MDMin: 99 12:23:47 -985.176583 0.1425 MDMin: 100 12:23:51 -985.176621 0.1247 MDMin: 101 12:23:56 -985.176671 0.1080 MDMin: 102 12:23:59 -985.176726 0.0957 MDMin: 103 12:24:03 -985.176778 0.0868 MDMin: 104 12:24:08 -985.176841 0.0781 MDMin: 105 12:24:14 -985.176919 0.0700 MDMin: 106 12:24:16 -985.176995 0.0640 MDMin: 107 12:24:18 -985.177065 0.0593 MDMin: 108 12:24:23 -985.177147 0.0535 MDMin: 109 12:24:25 -985.177246 0.0469 MDMin: 110 12:24:25 -985.177338 0.0438 MDMin: 111 12:24:27 -985.177419 0.0418 MDMin: 112 12:24:30 -985.177516 0.0398 MDMin: 113 12:24:32 -985.177631 0.0382 MDMin: 114 12:24:36 -985.177732 0.0366 MDMin: 115 12:24:39 -985.177820 0.0350 MDMin: 116 12:24:41 -985.177928 0.0330 MDMin: 117 12:24:44 -985.178054 0.0306 MDMin: 118 12:24:48 -985.178160 0.0287 MDMin: 119 12:24:49 -985.178249 0.0271 MDMin: 120 12:24:50 -985.178366 0.0251 MDMin: 121 12:24:51 -985.178500 0.0235 MDMin: 122 12:24:52 -985.178607 0.0224 MDMin: 123 12:24:54 -985.178695 0.0282 MDMin: 124 12:24:55 -985.178818 0.0251 MDMin: 125 12:24:58 -985.178961 0.0384 MDMin: 126 12:25:00 -985.179065 0.0646 MDMin: 127 12:25:04 -985.179161 0.0624 MDMin: 128 12:25:05 -985.179293 0.0579 MDMin: 129 12:25:06 -985.179426 0.0439 MDMin: 130 12:25:08 -985.179516 0.0403 MDMin: 131 12:25:10 -985.179611 0.0393 MDMin: 132 12:25:15 -985.179164 0.0609 MDMin: 133 12:25:18 -985.178842 0.0611 MDMin: 134 12:25:19 -985.178346 0.0598 MDMin: 135 12:25:21 -985.177901 0.0575 MDMin: 136 12:25:22 -985.177670 0.0560 MDMin: 137 12:25:24 -985.177387 0.0537 MDMin: 138 12:25:26 -985.177012 0.0497 MDMin: 139 12:25:29 -985.176723 0.0460 MDMin: 140 12:25:32 -985.176581 0.0459 MDMin: 141 12:25:32 -985.176423 0.0469 MDMin: 142 12:25:34 -985.176226 0.0481 MDMin: 143 12:25:35 -985.176085 0.0492 MDMin: 144 12:25:36 -985.176022 0.0498 MDMin: 145 12:25:37 -985.175964 0.0505 MDMin: 146 12:25:39 -985.175909 0.0513 MDMin: 147 12:25:42 -985.175889 0.0519 MDMin: 148 12:25:44 -985.175894 0.0523 MDMin: 149 12:25:45 -985.175911 0.0527 MDMin: 150 12:25:47 -985.175961 0.0533 MDMin: 151 12:25:51 -985.176043 0.0540 MDMin: 152 12:25:55 -985.176109 0.0545 MDMin: 153 12:25:57 -985.176179 0.0549 MDMin: 154 12:25:58 -985.176305 0.0549 MDMin: 155 12:25:59 -985.176475 0.0539 MDMin: 156 12:26:00 -985.176601 0.0528 MDMin: 157 12:26:01 -985.176702 0.0517 MDMin: 158 12:26:02 -985.176883 0.0494 MDMin: 159 12:26:03 -985.177134 0.0465 MDMin: 160 12:26:05 -985.177320 0.0446 MDMin: 161 12:26:06 -985.177440 0.0435 MDMin: 162 12:26:06 -985.177659 0.0414 MDMin: 163 12:26:07 -985.177978 0.0386 MDMin: 164 12:26:08 -985.178230 0.0365 MDMin: 165 12:26:09 -985.178366 0.0354 MDMin: 166 12:26:11 -985.178592 0.0349 MDMin: 167 12:26:11 -985.178929 0.0375 MDMin: 168 12:26:12 -985.179221 0.0402 MDMin: 169 12:26:14 -985.179383 0.0419 MDMin: 170 12:26:17 -985.179588 0.0443 MDMin: 171 12:26:19 -985.179892 0.0483 MDMin: 172 12:26:20 -985.180197 0.0530 MDMin: 173 12:26:22 -985.180398 0.0566 MDMin: 174 12:26:22 -985.180584 0.0604 MDMin: 175 12:26:24 -985.180849 0.0666 MDMin: 176 12:26:25 -985.181150 0.0748 MDMin: 177 12:26:26 -985.181385 0.0825 MDMin: 178 12:26:27 -985.181571 0.0895 MDMin: 179 12:26:28 -985.181804 0.0994 MDMin: 180 12:26:29 -985.182081 0.1132 MDMin: 181 12:26:31 -985.182330 0.1278 MDMin: 182 12:26:31 -985.182527 0.1410 MDMin: 183 12:26:32 -985.182737 0.1565 MDMin: 184 12:26:34 -985.182985 0.1762 MDMin: 185 12:26:37 -985.183229 0.1979 MDMin: 186 12:26:38 -985.183435 0.2193 MDMin: 187 12:26:39 -985.183633 0.2390 MDMin: 188 12:26:40 -985.183855 0.2551 MDMin: 189 12:26:41 -985.184084 0.2698 MDMin: 190 12:26:42 -985.184287 0.2747 MDMin: 191 12:26:43 -985.184474 0.2743 MDMin: 192 12:26:43 -985.184676 0.2692 MDMin: 193 12:26:45 -985.184887 0.2532 MDMin: 194 12:26:46 -985.185078 0.2347 MDMin: 195 12:26:47 -985.185251 0.2157 MDMin: 196 12:26:47 -985.185437 0.1948 MDMin: 197 12:26:48 -985.185634 0.1741 MDMin: 198 12:26:49 -985.185810 0.1561 MDMin: 199 12:26:49 -985.185970 0.1404 MDMin: 200 12:26:50 -985.186146 0.1246 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 985.343026 Iterations: 16 Function evaluations: 32 Formation Energy: 2.7155784885979983 Migration Energy: 0.9365713147599308 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:26:56 -2346.555409 0.8331 MDMin: 1 12:26:57 -2346.624725 0.6478 MDMin: 2 12:26:58 -2346.736243 0.3032 MDMin: 3 12:26:59 -2346.761899 0.2362 MDMin: 4 12:27:01 -2346.767712 0.3501 MDMin: 5 12:27:02 -2346.770539 0.1491 MDMin: 6 12:27:03 -2346.772456 0.2112 MDMin: 7 12:27:04 -2346.773601 0.1936 MDMin: 8 12:27:05 -2346.774053 0.1082 MDMin: 9 12:27:06 -2346.774682 0.1160 MDMin: 10 12:27:07 -2346.775188 0.1652 MDMin: 11 12:27:08 -2346.775606 0.1241 MDMin: 12 12:27:09 -2346.775854 0.1112 MDMin: 13 12:27:10 -2346.776168 0.1208 MDMin: 14 12:27:11 -2346.776607 0.1205 MDMin: 15 12:27:12 -2346.776901 0.1176 MDMin: 16 12:27:13 -2346.777099 0.1140 MDMin: 17 12:27:13 -2346.777328 0.1111 MDMin: 18 12:27:14 -2346.777565 0.1264 MDMin: 19 12:27:15 -2346.777723 0.1355 MDMin: 20 12:27:16 -2346.777835 0.1417 MDMin: 21 12:27:17 -2346.777978 0.1495 MDMin: 22 12:27:18 -2346.778129 0.1572 MDMin: 23 12:27:19 -2346.778231 0.1599 MDMin: 24 12:27:19 -2346.778303 0.1601 MDMin: 25 12:27:20 -2346.778396 0.1586 MDMin: 26 12:27:22 -2346.778499 0.1542 MDMin: 27 12:27:22 -2346.778571 0.1493 MDMin: 28 12:27:24 -2346.778622 0.1577 MDMin: 29 12:27:24 -2346.778684 0.1871 MDMin: 30 12:27:25 -2346.778754 0.2289 MDMin: 31 12:27:26 -2346.778808 0.2713 MDMin: 32 12:27:28 -2346.778847 0.3075 MDMin: 33 12:27:29 -2346.778890 0.3484 MDMin: 34 12:27:30 -2346.778937 0.3919 MDMin: 35 12:27:31 -2346.778978 0.4179 MDMin: 36 12:27:32 -2346.779008 0.4242 MDMin: 37 12:27:33 -2346.779038 0.4146 MDMin: 38 12:27:33 -2346.779072 0.3868 MDMin: 39 12:27:34 -2346.779102 0.3465 MDMin: 40 12:27:35 -2346.779124 0.3123 MDMin: 41 12:27:35 -2346.779147 0.2744 MDMin: 42 12:27:36 -2346.779174 0.2322 MDMin: 43 12:27:37 -2346.779197 0.1986 MDMin: 44 12:27:37 -2346.779213 0.1765 MDMin: 45 12:27:38 -2346.779233 0.1522 MDMin: 46 12:27:39 -2346.779256 0.1273 MDMin: 47 12:27:40 -2346.779273 0.1110 MDMin: 48 12:27:41 -2346.779286 0.0999 MDMin: 49 12:27:42 -2346.779303 0.0854 MDMin: 50 12:27:43 -2346.779324 0.0708 MDMin: 51 12:27:45 -2346.779337 0.0631 MDMin: 52 12:27:45 -2346.779347 0.0584 MDMin: 53 12:27:46 -2346.779362 0.0570 MDMin: 54 12:27:47 -2346.779380 0.0554 MDMin: 55 12:27:48 -2346.779392 0.0543 MDMin: 56 12:27:48 -2346.779399 0.0537 MDMin: 57 12:27:49 -2346.779412 0.0524 MDMin: 58 12:27:50 -2346.779430 0.0507 MDMin: 59 12:27:51 -2346.779441 0.0496 MDMin: 60 12:27:51 -2346.779446 0.0492 MDMin: 61 12:27:52 -2346.779458 0.0477 MDMin: 62 12:27:53 -2346.778756 0.1012 MDMin: 63 12:27:53 -2346.777496 0.0986 MDMin: 64 12:27:54 -2346.775972 0.0929 MDMin: 65 12:27:55 -2346.775573 0.0891 MDMin: 66 12:27:55 -2346.775629 0.0869 MDMin: 67 12:27:56 -2346.775474 0.0821 MDMin: 68 12:27:57 -2346.774920 0.0746 MDMin: 69 12:27:57 -2346.774432 0.0697 MDMin: 70 12:27:58 -2346.774227 0.0677 MDMin: 71 12:27:59 -2346.773784 0.0633 MDMin: 72 12:27:59 -2346.773115 0.0567 MDMin: 73 12:28:00 -2346.772501 0.0685 MDMin: 74 12:28:01 -2346.772250 0.0726 MDMin: 75 12:28:02 -2346.772067 0.0825 MDMin: 76 12:28:02 -2346.771737 0.1044 MDMin: 77 12:28:03 -2346.771358 0.1377 MDMin: 78 12:28:03 -2346.771100 0.1685 MDMin: 79 12:28:04 -2346.770981 0.1852 MDMin: 80 12:28:05 -2346.770869 0.2149 MDMin: 81 12:28:05 -2346.770724 0.2622 MDMin: 82 12:28:06 -2346.770601 0.3096 MDMin: 83 12:28:07 -2346.770537 0.3373 MDMin: 84 12:28:08 -2346.770500 0.3522 MDMin: 85 12:28:08 -2346.770462 0.3621 MDMin: 86 12:28:09 -2346.770442 0.3593 MDMin: 87 12:28:10 -2346.770446 0.3457 MDMin: 88 12:28:10 -2346.770456 0.3296 MDMin: 89 12:28:11 -2346.770487 0.3019 MDMin: 90 12:28:12 -2346.770548 0.2579 MDMin: 91 12:28:12 -2346.770602 0.2296 MDMin: 92 12:28:13 -2346.770642 0.2126 MDMin: 93 12:28:13 -2346.770736 0.1791 MDMin: 94 12:28:14 -2346.770902 0.1387 MDMin: 95 12:28:15 -2346.771015 0.1206 MDMin: 96 12:28:15 -2346.771064 0.1141 MDMin: 97 12:28:16 -2346.771237 0.0939 MDMin: 98 12:28:16 -2346.771505 0.0719 MDMin: 99 12:28:17 -2346.771655 0.0636 MDMin: 100 12:28:18 -2346.771718 0.0607 MDMin: 101 12:28:18 -2346.771940 0.0516 MDMin: 102 12:28:19 -2346.772247 0.0419 MDMin: 103 12:28:19 -2346.772407 0.0382 MDMin: 104 12:28:20 -2346.772483 0.0366 MDMin: 105 12:28:21 -2346.772728 0.0320 MDMin: 106 12:28:21 -2346.773112 0.0262 MDMin: 107 12:28:22 -2346.773399 0.0434 MDMin: 108 12:28:22 -2346.773489 0.0264 MDMin: 109 12:28:23 -2346.773761 0.0271 MDMin: 110 12:28:24 -2346.774196 0.0281 MDMin: 111 12:28:24 -2346.774221 0.0608 MDMin: 112 12:28:25 -2346.773689 0.0605 MDMin: 113 12:28:26 -2346.772823 0.0590 MDMin: 114 12:28:26 -2346.771844 0.0571 MDMin: 115 12:28:27 -2346.771712 0.0638 MDMin: 116 12:28:28 -2346.772024 0.0576 MDMin: 117 12:28:28 -2346.772296 0.0534 MDMin: 118 12:28:29 -2346.772454 0.0517 MDMin: 119 12:28:30 -2346.772446 0.0646 MDMin: 120 12:28:30 -2346.772431 0.0501 MDMin: 121 12:28:31 -2346.772404 0.0492 MDMin: 122 12:28:31 -2346.772383 0.0480 MDMin: 123 12:28:32 -2346.772362 0.0772 MDMin: 124 12:28:33 -2346.772350 0.0490 MDMin: 125 12:28:33 -2346.772315 0.0499 MDMin: 126 12:28:34 -2346.772245 0.0515 MDMin: 127 12:28:35 -2346.772178 0.0804 MDMin: 128 12:28:35 -2346.772157 0.0541 MDMin: 129 12:28:36 -2346.772125 0.0554 MDMin: 130 12:28:36 -2346.772074 0.0578 MDMin: 131 12:28:37 -2346.772022 0.0606 MDMin: 132 12:28:38 -2346.771997 0.0621 MDMin: 133 12:28:38 -2346.771972 0.0635 MDMin: 134 12:28:39 -2346.771927 0.0663 MDMin: 135 12:28:40 -2346.771871 0.0703 MDMin: 136 12:28:40 -2346.771838 0.0730 MDMin: 137 12:28:41 -2346.771819 0.0747 MDMin: 138 12:28:41 -2346.771780 0.0784 MDMin: 139 12:28:42 -2346.771725 0.0848 MDMin: 140 12:28:43 -2346.771679 0.0915 MDMin: 141 12:28:43 -2346.771662 0.0945 MDMin: 142 12:28:44 -2346.771644 0.0979 MDMin: 143 12:28:45 -2346.771616 0.1043 MDMin: 144 12:28:45 -2346.771587 0.1132 MDMin: 145 12:28:46 -2346.771571 0.1204 MDMin: 146 12:28:47 -2346.771563 0.1251 MDMin: 147 12:28:47 -2346.771553 0.1344 MDMin: 148 12:28:48 -2346.771543 0.1463 MDMin: 149 12:28:49 -2346.771540 0.1533 MDMin: 150 12:28:49 -2346.771541 0.1574 MDMin: 151 12:28:50 -2346.771543 0.1625 MDMin: 152 12:28:50 -2346.771551 0.1690 MDMin: 153 12:28:51 -2346.771564 0.1711 MDMin: 154 12:28:51 -2346.771575 0.1720 MDMin: 155 12:28:52 -2346.771586 0.1732 MDMin: 156 12:28:52 -2346.771606 0.1732 MDMin: 157 12:28:53 -2346.771633 0.1678 MDMin: 158 12:28:54 -2346.771657 0.1623 MDMin: 159 12:28:54 -2346.771676 0.1575 MDMin: 160 12:28:55 -2346.771705 0.1502 MDMin: 161 12:28:55 -2346.771744 0.1401 MDMin: 162 12:28:56 -2346.771779 0.1324 MDMin: 163 12:28:56 -2346.771805 0.1273 MDMin: 164 12:28:57 -2346.771842 0.1206 MDMin: 165 12:28:58 -2346.771892 0.1111 MDMin: 166 12:28:58 -2346.771936 0.1034 MDMin: 167 12:28:59 -2346.771967 0.0985 MDMin: 168 12:28:59 -2346.772011 0.0923 MDMin: 169 12:29:00 -2346.772071 0.0845 MDMin: 170 12:29:00 -2346.772123 0.0786 MDMin: 171 12:29:01 -2346.772157 0.0749 MDMin: 172 12:29:01 -2346.772207 0.0700 MDMin: 173 12:29:02 -2346.772276 0.0636 MDMin: 174 12:29:02 -2346.772334 0.0588 MDMin: 175 12:29:03 -2346.772369 0.0559 MDMin: 176 12:29:04 -2346.772426 0.0514 MDMin: 177 12:29:04 -2346.772508 0.0459 MDMin: 178 12:29:05 -2346.772571 0.0426 MDMin: 179 12:29:05 -2346.772604 0.0413 MDMin: 180 12:29:05 -2346.772670 0.0390 MDMin: 181 12:29:06 -2346.772772 0.0363 MDMin: 182 12:29:06 -2346.772853 0.0370 MDMin: 183 12:29:07 -2346.772883 0.0323 MDMin: 184 12:29:07 -2346.772958 0.0291 MDMin: 185 12:29:08 -2346.773086 0.0237 MDMin: 186 12:29:08 -2346.773269 0.0197 MDMin: 187 12:29:09 -2346.773415 0.0527 MDMin: 188 12:29:09 -2346.773438 0.0214 MDMin: 189 12:29:10 -2346.773539 0.0296 MDMin: 190 12:29:10 -2346.773571 0.0225 MDMin: 191 12:29:11 -2346.773634 0.0230 MDMin: 192 12:29:11 -2346.773732 0.0237 MDMin: 193 12:29:12 -2346.773824 0.0289 MDMin: 194 12:29:12 -2346.773860 0.0244 MDMin: 195 12:29:13 -2346.773909 0.0246 MDMin: 196 12:29:13 -2346.773990 0.0250 MDMin: 197 12:29:14 -2346.774074 0.0253 MDMin: 198 12:29:14 -2346.774115 0.0255 MDMin: 199 12:29:15 -2346.774153 0.0256 MDMin: 200 12:29:16 -2346.774221 0.0259 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2346.948881 Iterations: 16 Function evaluations: 32 Formation Energy: 2.715598451407004 Migration Energy: 0.9240538238600493 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:29:20 -4591.344212 0.8329 MDMin: 1 12:29:20 -4591.413513 0.6476 MDMin: 2 12:29:21 -4591.525049 0.3031 MDMin: 3 12:29:21 -4591.550647 0.2361 MDMin: 4 12:29:22 -4591.556435 0.3472 MDMin: 5 12:29:22 -4591.559256 0.1483 MDMin: 6 12:29:23 -4591.561182 0.2102 MDMin: 7 12:29:24 -4591.562343 0.1938 MDMin: 8 12:29:24 -4591.562809 0.1082 MDMin: 9 12:29:25 -4591.563451 0.1162 MDMin: 10 12:29:25 -4591.563974 0.1646 MDMin: 11 12:29:26 -4591.564409 0.1248 MDMin: 12 12:29:26 -4591.564663 0.1116 MDMin: 13 12:29:27 -4591.565000 0.1214 MDMin: 14 12:29:28 -4591.565461 0.1214 MDMin: 15 12:29:28 -4591.565774 0.1186 MDMin: 16 12:29:29 -4591.565987 0.1150 MDMin: 17 12:29:29 -4591.566235 0.1111 MDMin: 18 12:29:30 -4591.566494 0.1265 MDMin: 19 12:29:30 -4591.566671 0.1359 MDMin: 20 12:29:31 -4591.566798 0.1422 MDMin: 21 12:29:32 -4591.566960 0.1502 MDMin: 22 12:29:32 -4591.567133 0.1581 MDMin: 23 12:29:33 -4591.567252 0.1611 MDMin: 24 12:29:33 -4591.567338 0.1615 MDMin: 25 12:29:34 -4591.567449 0.1602 MDMin: 26 12:29:34 -4591.567572 0.1560 MDMin: 27 12:29:35 -4591.567661 0.1511 MDMin: 28 12:29:36 -4591.567725 0.1618 MDMin: 29 12:29:36 -4591.567803 0.1922 MDMin: 30 12:29:37 -4591.567891 0.2353 MDMin: 31 12:29:37 -4591.567961 0.2792 MDMin: 32 12:29:38 -4591.568012 0.3167 MDMin: 33 12:29:39 -4591.568068 0.3580 MDMin: 34 12:29:39 -4591.568130 0.4009 MDMin: 35 12:29:40 -4591.568184 0.4237 MDMin: 36 12:29:40 -4591.568225 0.4272 MDMin: 37 12:29:41 -4591.568266 0.4148 MDMin: 38 12:29:42 -4591.568312 0.3820 MDMin: 39 12:29:42 -4591.568353 0.3395 MDMin: 40 12:29:43 -4591.568383 0.3042 MDMin: 41 12:29:43 -4591.568416 0.2662 MDMin: 42 12:29:44 -4591.568454 0.2240 MDMin: 43 12:29:44 -4591.568486 0.1910 MDMin: 44 12:29:45 -4591.568509 0.1697 MDMin: 45 12:29:46 -4591.568537 0.1463 MDMin: 46 12:29:46 -4591.568570 0.1223 MDMin: 47 12:29:47 -4591.568595 0.1065 MDMin: 48 12:29:47 -4591.568613 0.0960 MDMin: 49 12:29:48 -4591.568638 0.0822 MDMin: 50 12:29:49 -4591.568667 0.0685 MDMin: 51 12:29:49 -4591.568687 0.0648 MDMin: 52 12:29:50 -4591.568700 0.0641 MDMin: 53 12:29:50 -4591.568723 0.0628 MDMin: 54 12:29:51 -4591.568749 0.0611 MDMin: 55 12:29:51 -4591.568766 0.0600 MDMin: 56 12:29:52 -4591.568776 0.0593 MDMin: 57 12:29:53 -4591.568796 0.0580 MDMin: 58 12:29:53 -4591.568822 0.0558 MDMin: 59 12:29:54 -4591.568838 0.0537 MDMin: 60 12:29:54 -4591.568845 0.0527 MDMin: 61 12:29:55 -4591.568863 0.0496 MDMin: 62 12:29:55 -4591.568843 0.1026 MDMin: 63 12:29:56 -4591.567556 0.0999 MDMin: 64 12:29:56 -4591.565995 0.0944 MDMin: 65 12:29:57 -4591.565200 0.0907 MDMin: 66 12:29:57 -4591.565071 0.0883 MDMin: 67 12:29:58 -4591.565148 0.0833 MDMin: 68 12:29:59 -4591.564755 0.0758 MDMin: 69 12:29:59 -4591.564257 0.0706 MDMin: 70 12:30:00 -4591.564032 0.0684 MDMin: 71 12:30:00 -4591.563611 0.0641 MDMin: 72 12:30:01 -4591.563025 0.0581 MDMin: 73 12:30:01 -4591.562543 0.0694 MDMin: 74 12:30:02 -4591.562302 0.0814 MDMin: 75 12:30:02 -4591.562030 0.0976 MDMin: 76 12:30:03 -4591.561654 0.1255 MDMin: 77 12:30:04 -4591.561310 0.1583 MDMin: 78 12:30:04 -4591.561099 0.1833 MDMin: 79 12:30:05 -4591.560946 0.2029 MDMin: 80 12:30:05 -4591.560764 0.2227 MDMin: 81 12:30:06 -4591.560579 0.2604 MDMin: 82 12:30:06 -4591.560451 0.2963 MDMin: 83 12:30:07 -4591.560368 0.3205 MDMin: 84 12:30:07 -4591.560287 0.3418 MDMin: 85 12:30:08 -4591.560211 0.3537 MDMin: 86 12:30:09 -4591.560164 0.3567 MDMin: 87 12:30:09 -4591.560142 0.3479 MDMin: 88 12:30:10 -4591.560130 0.3341 MDMin: 89 12:30:10 -4591.560134 0.3055 MDMin: 90 12:30:11 -4591.560154 0.2789 MDMin: 91 12:30:12 -4591.560178 0.2555 MDMin: 92 12:30:12 -4591.560219 0.2275 MDMin: 93 12:30:13 -4591.560286 0.1946 MDMin: 94 12:30:13 -4591.560352 0.1711 MDMin: 95 12:30:14 -4591.560408 0.1563 MDMin: 96 12:30:14 -4591.560496 0.1379 MDMin: 97 12:30:15 -4591.560618 0.1175 MDMin: 98 12:30:15 -4591.560718 0.1048 MDMin: 99 12:30:16 -4591.560796 0.0966 MDMin: 100 12:30:16 -4591.560928 0.0849 MDMin: 101 12:30:17 -4591.561113 0.0859 MDMin: 102 12:30:17 -4591.561247 0.0844 MDMin: 103 12:30:18 -4591.561338 0.0615 MDMin: 104 12:30:18 -4591.561513 0.0548 MDMin: 105 12:30:19 -4591.561771 0.0589 MDMin: 106 12:30:19 -4591.561954 0.0751 MDMin: 107 12:30:20 -4591.562050 0.0407 MDMin: 108 12:30:20 -4591.562264 0.0367 MDMin: 109 12:30:21 -4591.562614 0.0327 MDMin: 110 12:30:21 -4591.562919 0.0654 MDMin: 111 12:30:22 -4591.563026 0.0260 MDMin: 112 12:30:22 -4591.563235 0.0266 MDMin: 113 12:30:23 -4591.563584 0.0283 MDMin: 114 12:30:23 -4591.563915 0.0549 MDMin: 115 12:30:24 -4591.564043 0.0307 MDMin: 116 12:30:24 -4591.564212 0.0317 MDMin: 117 12:30:25 -4591.563869 0.0687 MDMin: 118 12:30:25 -4591.562911 0.0669 MDMin: 119 12:30:26 -4591.561738 0.0641 MDMin: 120 12:30:26 -4591.560985 0.0619 MDMin: 121 12:30:27 -4591.560668 0.0607 MDMin: 122 12:30:27 -4591.560747 0.0627 MDMin: 123 12:30:28 -4591.561040 0.0561 MDMin: 124 12:30:28 -4591.561026 0.0682 MDMin: 125 12:30:29 -4591.560961 0.0533 MDMin: 126 12:30:29 -4591.560842 0.0522 MDMin: 127 12:30:30 -4591.560674 0.0532 MDMin: 128 12:30:30 -4591.560569 0.0618 MDMin: 129 12:30:31 -4591.560522 0.0550 MDMin: 130 12:30:32 -4591.560447 0.0562 MDMin: 131 12:30:32 -4591.560332 0.0583 MDMin: 132 12:30:33 -4591.560239 0.0603 MDMin: 133 12:30:33 -4591.560196 0.0615 MDMin: 134 12:30:34 -4591.560139 0.0634 MDMin: 135 12:30:34 -4591.560072 0.0664 MDMin: 136 12:30:35 -4591.560029 0.0695 MDMin: 137 12:30:35 -4591.560011 0.0714 MDMin: 138 12:30:36 -4591.559993 0.0738 MDMin: 139 12:30:36 -4591.559972 0.0775 MDMin: 140 12:30:37 -4591.559961 0.0816 MDMin: 141 12:30:37 -4591.559957 0.0844 MDMin: 142 12:30:38 -4591.559957 0.0874 MDMin: 143 12:30:38 -4591.559961 0.0920 MDMin: 144 12:30:39 -4591.559972 0.0977 MDMin: 145 12:30:39 -4591.559984 0.1019 MDMin: 146 12:30:40 -4591.559995 0.1054 MDMin: 147 12:30:40 -4591.560015 0.1108 MDMin: 148 12:30:41 -4591.560045 0.1179 MDMin: 149 12:30:41 -4591.560071 0.1239 MDMin: 150 12:30:42 -4591.560091 0.1290 MDMin: 151 12:30:42 -4591.560122 0.1366 MDMin: 152 12:30:43 -4591.560166 0.1469 MDMin: 153 12:30:43 -4591.560207 0.1532 MDMin: 154 12:30:44 -4591.560237 0.1564 MDMin: 155 12:30:44 -4591.560275 0.1605 MDMin: 156 12:30:45 -4591.560326 0.1659 MDMin: 157 12:30:45 -4591.560380 0.1677 MDMin: 158 12:30:46 -4591.560421 0.1674 MDMin: 159 12:30:46 -4591.560464 0.1677 MDMin: 160 12:30:47 -4591.560521 0.1677 MDMin: 161 12:30:47 -4591.560584 0.1634 MDMin: 162 12:30:48 -4591.560636 0.1585 MDMin: 163 12:30:48 -4591.560683 0.1533 MDMin: 164 12:30:49 -4591.560745 0.1458 MDMin: 165 12:30:49 -4591.560816 0.1371 MDMin: 166 12:30:50 -4591.560875 0.1298 MDMin: 167 12:30:50 -4591.560927 0.1240 MDMin: 168 12:30:51 -4591.560993 0.1173 MDMin: 169 12:30:51 -4591.561069 0.1097 MDMin: 170 12:30:52 -4591.561136 0.1032 MDMin: 171 12:30:52 -4591.561191 0.0978 MDMin: 172 12:30:53 -4591.561259 0.0917 MDMin: 173 12:30:53 -4591.561340 0.0850 MDMin: 174 12:30:54 -4591.561411 0.0799 MDMin: 175 12:30:54 -4591.561468 0.0758 MDMin: 176 12:30:55 -4591.561538 0.0712 MDMin: 177 12:30:55 -4591.561624 0.0659 MDMin: 178 12:30:56 -4591.561699 0.0617 MDMin: 179 12:30:56 -4591.561756 0.0586 MDMin: 180 12:30:57 -4591.561828 0.0549 MDMin: 181 12:30:57 -4591.561917 0.0503 MDMin: 182 12:30:58 -4591.561994 0.0465 MDMin: 183 12:30:58 -4591.562051 0.0438 MDMin: 184 12:30:59 -4591.562123 0.0410 MDMin: 185 12:30:59 -4591.562215 0.0381 MDMin: 186 12:31:00 -4591.562294 0.0361 MDMin: 187 12:31:00 -4591.562349 0.0350 MDMin: 188 12:31:01 -4591.562421 0.0338 MDMin: 189 12:31:01 -4591.562515 0.0321 MDMin: 190 12:31:02 -4591.562595 0.0327 MDMin: 191 12:31:02 -4591.562648 0.0286 MDMin: 192 12:31:03 -4591.562719 0.0265 MDMin: 193 12:31:04 -4591.562814 0.0249 MDMin: 194 12:31:04 -4591.562896 0.0299 MDMin: 195 12:31:05 -4591.562946 0.0201 MDMin: 196 12:31:05 -4591.563015 0.0186 MDMin: 197 12:31:06 -4591.563111 0.0215 MDMin: 198 12:31:06 -4591.563193 0.0275 MDMin: 199 12:31:07 -4591.563240 0.0192 MDMin: 200 12:31:07 -4591.563307 0.0197 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4591.743644 Iterations: 14 Function evaluations: 28 Formation Energy: 2.715537370182574 Migration Energy: 0.9184021836053944 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.9365713147599308, 2.7155784885979983] [4, 0.9240538238600493, 2.715598451407004] [5, 0.9184021836053944, 2.715537370182574] [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: [0.9365713147599308, 0.9240538238600493] Fitting Results: (array([0.91491944, 0.58460066]), 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: [0.9240538238600493, 0.9184021836053944] Fitting Results: (array([0.91247259, 0.74119872]), 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: [0.9365713147599308, 0.9240538238600493, 0.9184021836053944] Fitting Results: (array([0.91387043, 0.61679494]), array([4.80733564e-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: [2.7155784885979983, 2.715598451407004] Fitting Results: (array([ 2.71561302e+00, -9.32317134e-04]), 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: [2.715598451407004, 2.715537370182574] Fitting Results: (array([2.71547328, 0.00801065]), 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: [2.7155784885979983, 2.715598451407004, 2.715537370182574] Fitting Results: (array([2.71555311e+00, 9.06227511e-04]), array([1.56781624e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.9124725938300181, 0.0013978343329912324] Vacancy Formation Energy: [2.715473284963498, 7.982723008170822e-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" 0.9124725938300181 "source-unit" "eV" "source-std-uncert-value" 0.0013978343329912324 } "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" 5.463848382234573 "source-unit" "angstrom" } "host-b" { "source-value" 5.463848382234573 "source-unit" "angstrom" } "host-c" { "source-value" 5.463848382234573 "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" 2.715473284963498 "source-unit" "eV" "source-std-uncert-value" 7.982723008170822e-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" 5.463848382234573 "source-unit" "angstrom" } "host-b" { "source-value" 5.463848382234573 "source-unit" "angstrom" } "host-c" { "source-value" 5.463848382234573 "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" -36.79982048899333 "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" 5.463848382234573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.463848382234573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.463848382234573 "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" ] } } ]