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_Tersoff_PRB37_1988_Si__MO_245095684871_001 diamond [5.4312307536599995] 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 22:19:40 -991.156422 3.5220 MDMin: 1 22:19:40 -991.308249 2.1985 MDMin: 2 22:19:40 -991.727856 1.7648 MDMin: 3 22:19:41 -992.215102 5.1750 MDMin: 4 22:19:41 -992.343015 0.9937 MDMin: 5 22:19:41 -992.375166 0.6523 MDMin: 6 22:19:41 -992.414615 0.4285 MDMin: 7 22:19:41 -992.445573 0.4357 MDMin: 8 22:19:41 -992.461658 0.4192 MDMin: 9 22:19:41 -992.473998 0.4352 MDMin: 10 22:19:41 -992.482547 0.4081 MDMin: 11 22:19:41 -992.490837 0.3437 MDMin: 12 22:19:41 -992.494874 0.3323 MDMin: 13 22:19:41 -992.496773 0.3146 MDMin: 14 22:19:41 -992.499516 0.2716 MDMin: 15 22:19:41 -992.502501 0.2228 MDMin: 16 22:19:41 -992.504454 0.3053 MDMin: 17 22:19:41 -992.504933 0.3203 MDMin: 18 22:19:42 -992.505128 0.3265 MDMin: 19 22:19:42 -992.505554 0.3061 MDMin: 20 22:19:42 -992.506031 0.2278 MDMin: 21 22:19:42 -992.506336 0.1650 MDMin: 22 22:19:42 -992.506432 0.1666 MDMin: 23 22:19:42 -992.506468 0.1322 MDMin: 24 22:19:42 -992.506526 0.1187 MDMin: 25 22:19:42 -992.506553 0.2103 MDMin: 26 22:19:42 -992.506512 0.8400 MDMin: 27 22:19:42 -992.506493 0.2373 MDMin: 28 22:19:42 -992.506471 0.0994 MDMin: 29 22:19:42 -992.506401 0.1263 MDMin: 30 22:19:43 -992.506268 0.2025 MDMin: 31 22:19:43 -992.506127 0.5254 MDMin: 32 22:19:43 -992.506076 0.1226 MDMin: 33 22:19:43 -992.506002 0.0703 MDMin: 34 22:19:43 -992.505854 0.1311 MDMin: 35 22:19:43 -992.505664 0.2237 MDMin: 36 22:19:43 -992.505549 0.1155 MDMin: 37 22:19:43 -992.505448 0.0483 MDMin: 38 22:19:43 -992.505256 0.0426 MDMin: 39 22:19:43 -992.504986 0.0576 MDMin: 40 22:19:44 -992.504748 0.1011 MDMin: 41 22:19:44 -992.504644 0.0318 MDMin: 42 22:19:44 -992.504479 0.0312 MDMin: 43 22:19:44 -992.504231 0.0414 MDMin: 44 22:19:44 -992.503978 0.0775 MDMin: 45 22:19:44 -992.503855 0.0360 MDMin: 46 22:19:44 -992.503733 0.0283 MDMin: 47 22:19:45 -992.503559 0.0278 MDMin: 48 22:19:45 -992.503151 0.2671 MDMin: 49 22:19:45 -992.502416 0.1758 MDMin: 50 22:19:45 -992.500787 0.1060 MDMin: 51 22:19:45 -992.498236 0.1006 MDMin: 52 22:19:45 -992.496567 0.0951 MDMin: 53 22:19:45 -992.497152 0.0784 MDMin: 54 22:19:45 -992.495911 0.0725 MDMin: 55 22:19:45 -992.494032 0.1259 MDMin: 56 22:19:45 -992.491933 0.3672 MDMin: 57 22:19:46 -992.491429 1.4058 MDMin: 58 22:19:46 -992.492651 1.4410 MDMin: 59 22:19:46 -992.498655 0.9682 MDMin: 60 22:19:46 -992.519458 0.5271 MDMin: 61 22:19:46 -992.570611 0.5832 MDMin: 62 22:19:46 -992.619286 1.9025 MDMin: 63 22:19:47 -992.618764 0.6379 MDMin: 64 22:19:47 -992.617848 0.3906 MDMin: 65 22:19:47 -992.616851 0.2824 MDMin: 66 22:19:47 -992.616221 0.1902 MDMin: 67 22:19:47 -992.615366 0.1561 MDMin: 68 22:19:47 -992.614132 0.1312 MDMin: 69 22:19:47 -992.613058 0.1227 MDMin: 70 22:19:47 -992.612418 0.1197 MDMin: 71 22:19:47 -992.611400 0.1153 MDMin: 72 22:19:47 -992.609943 0.1107 MDMin: 73 22:19:48 -992.608672 0.1065 MDMin: 74 22:19:48 -992.608050 0.1051 MDMin: 75 22:19:48 -992.607094 0.1018 MDMin: 76 22:19:48 -992.605693 0.0966 MDMin: 77 22:19:48 -992.604343 0.0904 MDMin: 78 22:19:48 -992.603677 0.0890 MDMin: 79 22:19:48 -992.602920 0.0875 MDMin: 80 22:19:48 -992.601774 0.0872 MDMin: 81 22:19:48 -992.600490 0.1036 MDMin: 82 22:19:49 -992.599682 0.1147 MDMin: 83 22:19:49 -992.599072 0.1243 MDMin: 84 22:19:49 -992.598122 0.1481 MDMin: 85 22:19:49 -992.596886 0.1992 MDMin: 86 22:19:49 -992.595802 0.2321 MDMin: 87 22:19:49 -992.595150 0.2425 MDMin: 88 22:19:49 -992.594442 0.2427 MDMin: 89 22:19:49 -992.593475 0.2231 MDMin: 90 22:19:49 -992.592449 0.1848 MDMin: 91 22:19:49 -992.591754 0.1595 MDMin: 92 22:19:49 -992.591168 0.1403 MDMin: 93 22:19:49 -992.590323 0.1150 MDMin: 94 22:19:50 -992.589296 0.0936 MDMin: 95 22:19:50 -992.588541 0.0880 MDMin: 96 22:19:50 -992.588044 0.0844 MDMin: 97 22:19:50 -992.587265 0.0789 MDMin: 98 22:19:50 -992.586197 0.0706 MDMin: 99 22:19:50 -992.585324 0.0762 MDMin: 100 22:19:50 -992.584894 0.0695 MDMin: 101 22:19:50 -992.584168 0.0705 MDMin: 102 22:19:50 -992.583093 0.0580 MDMin: 103 22:19:50 -992.582094 0.0767 MDMin: 104 22:19:50 -992.581656 0.0639 MDMin: 105 22:19:51 -992.581038 0.0558 MDMin: 106 22:19:51 -992.580124 0.0517 MDMin: 107 22:19:51 -992.579202 0.0500 MDMin: 108 22:19:51 -992.578714 0.0488 MDMin: 109 22:19:51 -992.578229 0.0477 MDMin: 110 22:19:51 -992.577473 0.0460 MDMin: 111 22:19:51 -992.576558 0.0441 MDMin: 112 22:19:52 -992.575922 0.0427 MDMin: 113 22:19:52 -992.575542 0.0419 MDMin: 114 22:19:52 -992.574889 0.0405 MDMin: 115 22:19:52 -992.573948 0.0386 MDMin: 116 22:19:52 -992.573075 0.0368 MDMin: 117 22:19:52 -992.572694 0.0361 MDMin: 118 22:19:52 -992.572195 0.0351 MDMin: 119 22:19:52 -992.571431 0.0336 MDMin: 120 22:19:52 -992.570590 0.0339 MDMin: 121 22:19:52 -992.570101 0.0342 MDMin: 122 22:19:52 -992.569745 0.0344 MDMin: 123 22:19:52 -992.569129 0.0346 MDMin: 124 22:19:53 -992.568268 0.0349 MDMin: 125 22:19:53 -992.567517 0.0352 MDMin: 126 22:19:53 -992.567192 0.0352 MDMin: 127 22:19:53 -992.566696 0.0353 MDMin: 128 22:19:53 -992.565948 0.0354 MDMin: 129 22:19:53 -992.565169 0.0355 MDMin: 130 22:19:53 -992.564771 0.0355 MDMin: 131 22:19:53 -992.564434 0.0355 MDMin: 132 22:19:53 -992.563859 0.0355 MDMin: 133 22:19:53 -992.563083 0.0354 MDMin: 134 22:19:53 -992.562453 0.0353 MDMin: 135 22:19:53 -992.562174 0.0352 MDMin: 136 22:19:53 -992.561690 0.0351 MDMin: 137 22:19:53 -992.560960 0.0350 MDMin: 138 22:19:54 -992.560204 0.0347 MDMin: 139 22:19:54 -992.559864 0.0346 MDMin: 140 22:19:54 -992.559572 0.0345 MDMin: 141 22:19:54 -992.559046 0.0343 MDMin: 142 22:19:54 -992.558313 0.0340 MDMin: 143 22:19:54 -992.557688 0.0338 MDMin: 144 22:19:54 -992.557447 0.0337 MDMin: 145 22:19:54 -992.557023 0.0335 MDMin: 146 22:19:54 -992.556374 0.0332 MDMin: 147 22:19:54 -992.555690 0.0328 MDMin: 148 22:19:54 -992.555391 0.0327 MDMin: 149 22:19:54 -992.555147 0.0325 MDMin: 150 22:19:54 -992.554681 0.0323 MDMin: 151 22:19:54 -992.554012 0.0319 MDMin: 152 22:19:55 -992.553418 0.0316 MDMin: 153 22:19:55 -992.553213 0.0314 MDMin: 154 22:19:55 -992.552258 0.1914 MDMin: 155 22:19:55 -992.551558 0.1522 MDMin: 156 22:19:55 -992.550100 0.0803 MDMin: 157 22:19:55 -992.547902 0.0756 MDMin: 158 22:19:55 -992.545278 0.0909 MDMin: 159 22:19:55 -992.543234 0.1428 MDMin: 160 22:19:55 -992.542889 0.0927 MDMin: 161 22:19:55 -992.541814 0.1006 MDMin: 162 22:19:55 -992.540279 0.1191 MDMin: 163 22:19:55 -992.538510 0.1085 MDMin: 164 22:19:55 -992.537541 0.1292 MDMin: 165 22:19:56 -992.537191 0.1284 MDMin: 166 22:19:56 -992.536245 0.1274 MDMin: 167 22:19:56 -992.534856 0.1397 MDMin: 168 22:19:56 -992.533197 0.1419 MDMin: 169 22:19:56 -992.532046 0.1741 MDMin: 170 22:19:56 -992.531726 0.1766 MDMin: 171 22:19:56 -992.530896 0.2050 MDMin: 172 22:19:56 -992.529709 0.2689 MDMin: 173 22:19:56 -992.528387 0.3436 MDMin: 174 22:19:56 -992.527427 0.3925 MDMin: 175 22:19:56 -992.527010 0.3997 MDMin: 176 22:19:56 -992.526426 0.3872 MDMin: 177 22:19:56 -992.525581 0.3141 MDMin: 178 22:19:57 -992.524712 0.2075 MDMin: 179 22:19:57 -992.524298 0.1713 MDMin: 180 22:19:57 -992.523848 0.1374 MDMin: 181 22:19:57 -992.523131 0.0932 MDMin: 182 22:19:57 -992.522294 0.0708 MDMin: 183 22:19:57 -992.521834 0.0625 MDMin: 184 22:19:57 -992.521511 0.0576 MDMin: 185 22:19:57 -992.520896 0.0487 MDMin: 186 22:19:57 -992.519986 0.0400 MDMin: 187 22:19:57 -992.519176 0.0364 MDMin: 188 22:19:57 -992.518930 0.0354 MDMin: 189 22:19:57 -992.518367 0.0330 MDMin: 190 22:19:58 -992.517480 0.0323 MDMin: 191 22:19:58 -992.516306 0.0316 MDMin: 192 22:19:58 -992.515450 0.0461 MDMin: 193 22:19:58 -992.515310 0.0318 MDMin: 194 22:19:58 -992.514775 0.0314 MDMin: 195 22:19:58 -992.514580 0.0317 MDMin: 196 22:19:58 -992.514101 0.0318 MDMin: 197 22:19:58 -992.513369 0.0317 MDMin: 198 22:19:58 -992.512455 0.0319 MDMin: 199 22:19:58 -992.510534 0.4302 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 993.960241 Iterations: 14 Function evaluations: 28 Formation Energy: 2.80672602042 Migration Energy: -1.22835155194 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 22:20:00 -2361.766591 3.4807 MDMin: 1 22:20:01 -2361.923510 2.1910 MDMin: 2 22:20:01 -2362.334627 1.7419 MDMin: 3 22:20:01 -2362.848428 4.9047 MDMin: 4 22:20:01 -2362.936209 1.0499 MDMin: 5 22:20:01 -2362.974269 0.6138 MDMin: 6 22:20:02 -2363.034404 0.4243 MDMin: 7 22:20:02 -2363.073575 0.4738 MDMin: 8 22:20:02 -2363.089137 0.4376 MDMin: 9 22:20:02 -2363.096872 0.4315 MDMin: 10 22:20:02 -2363.104735 0.3681 MDMin: 11 22:20:02 -2363.113418 0.3438 MDMin: 12 22:20:03 -2363.121295 0.3265 MDMin: 13 22:20:03 -2363.128906 0.3045 MDMin: 14 22:20:03 -2363.150637 0.2578 MDMin: 15 22:20:03 -2363.155762 1.8328 MDMin: 16 22:20:03 -2363.156044 0.4873 MDMin: 17 22:20:03 -2363.156168 0.7398 MDMin: 18 22:20:04 -2363.156127 0.5400 MDMin: 19 22:20:04 -2363.156230 0.4521 MDMin: 20 22:20:04 -2363.156287 0.4514 MDMin: 21 22:20:04 -2363.156201 0.3137 MDMin: 22 22:20:04 -2363.156029 0.3361 MDMin: 23 22:20:05 -2363.155928 0.3627 MDMin: 24 22:20:05 -2363.155861 0.4152 MDMin: 25 22:20:05 -2363.155670 0.4685 MDMin: 26 22:20:05 -2363.155400 0.6613 MDMin: 27 22:20:05 -2363.155216 0.4370 MDMin: 28 22:20:05 -2363.155056 0.3782 MDMin: 29 22:20:06 -2363.154710 0.2326 MDMin: 30 22:20:06 -2363.154169 0.1506 MDMin: 31 22:20:06 -2363.153729 0.1865 MDMin: 32 22:20:06 -2363.153589 0.1349 MDMin: 33 22:20:06 -2363.153190 0.1642 MDMin: 34 22:20:06 -2363.152582 0.2129 MDMin: 35 22:20:06 -2363.152013 0.4019 MDMin: 36 22:20:07 -2363.151809 0.1197 MDMin: 37 22:20:07 -2363.151426 0.0777 MDMin: 38 22:20:07 -2363.150773 0.0687 MDMin: 39 22:20:07 -2363.149940 0.1086 MDMin: 40 22:20:08 -2363.149553 0.0717 MDMin: 41 22:20:08 -2363.149369 0.0625 MDMin: 42 22:20:08 -2363.148841 0.0600 MDMin: 43 22:20:08 -2363.148006 0.0566 MDMin: 44 22:20:08 -2363.147025 0.0795 MDMin: 45 22:20:08 -2363.146689 0.0530 MDMin: 46 22:20:09 -2363.146467 0.0523 MDMin: 47 22:20:09 -2363.145921 0.0502 MDMin: 48 22:20:09 -2363.145041 0.0481 MDMin: 49 22:20:09 -2363.143857 0.2257 MDMin: 50 22:20:09 -2363.143208 0.1912 MDMin: 51 22:20:09 -2363.143054 0.1211 MDMin: 52 22:20:09 -2363.142522 0.0553 MDMin: 53 22:20:10 -2363.142048 0.0452 MDMin: 54 22:20:10 -2363.141597 0.0393 MDMin: 55 22:20:10 -2363.141142 0.0398 MDMin: 56 22:20:10 -2363.140681 0.0366 MDMin: 57 22:20:10 -2363.140238 0.0363 MDMin: 58 22:20:10 -2363.139808 0.0345 MDMin: 59 22:20:11 -2363.139362 0.0343 MDMin: 60 22:20:11 -2363.138907 0.0339 MDMin: 61 22:20:11 -2363.138468 0.0323 MDMin: 62 22:20:12 -2363.138046 0.0309 MDMin: 63 22:20:12 -2363.137611 0.0304 MDMin: 64 22:20:12 -2363.137167 0.0313 MDMin: 65 22:20:13 -2363.136736 0.0287 MDMin: 66 22:20:13 -2363.136322 0.0285 MDMin: 67 22:20:13 -2363.135903 0.0267 MDMin: 68 22:20:13 -2363.135471 0.0280 MDMin: 69 22:20:13 -2363.135049 0.0259 MDMin: 70 22:20:14 -2363.134645 0.0260 MDMin: 71 22:20:14 -2363.134241 0.0245 MDMin: 72 22:20:14 -2363.133824 0.0249 MDMin: 73 22:20:14 -2363.133411 0.0247 MDMin: 74 22:20:14 -2363.133017 0.0250 MDMin: 75 22:20:14 -2363.132628 0.0253 MDMin: 76 22:20:15 -2363.132227 0.0256 MDMin: 77 22:20:15 -2363.131826 0.0258 MDMin: 78 22:20:15 -2363.131440 0.0260 MDMin: 79 22:20:15 -2363.131065 0.0262 MDMin: 80 22:20:16 -2363.130681 0.0264 MDMin: 81 22:20:16 -2363.130292 0.0266 MDMin: 82 22:20:16 -2363.129916 0.0267 MDMin: 83 22:20:16 -2363.129554 0.0269 MDMin: 84 22:20:16 -2363.129187 0.0270 MDMin: 85 22:20:17 -2363.128812 0.0271 MDMin: 86 22:20:17 -2363.128445 0.0272 MDMin: 87 22:20:17 -2363.128094 0.0272 MDMin: 88 22:20:17 -2363.127744 0.0273 MDMin: 89 22:20:17 -2363.127384 0.0274 MDMin: 90 22:20:18 -2363.127028 0.0274 MDMin: 91 22:20:18 -2363.126687 0.0274 MDMin: 92 22:20:18 -2363.126352 0.0274 MDMin: 93 22:20:18 -2363.126008 0.0274 MDMin: 94 22:20:19 -2363.125668 0.0274 MDMin: 95 22:20:19 -2363.125364 0.0274 MDMin: 96 22:20:19 -2363.125110 0.0274 MDMin: 97 22:20:19 -2363.124925 0.0274 MDMin: 98 22:20:19 -2363.124866 0.0287 MDMin: 99 22:20:19 -2363.125019 0.0378 MDMin: 100 22:20:20 -2363.125513 0.0500 MDMin: 101 22:20:20 -2363.126624 0.0672 MDMin: 102 22:20:20 -2363.128992 0.0940 MDMin: 103 22:20:20 -2363.134066 0.1381 MDMin: 104 22:20:21 -2363.141477 0.2028 MDMin: 105 22:20:21 -2363.140486 0.4351 MDMin: 106 22:20:21 -2363.139325 1.4826 MDMin: 107 22:20:21 -2363.138300 0.5279 MDMin: 108 22:20:22 -2363.137345 0.4016 MDMin: 109 22:20:22 -2363.135925 0.2685 MDMin: 110 22:20:22 -2363.134679 0.2490 MDMin: 111 22:20:22 -2363.134084 0.1953 MDMin: 112 22:20:23 -2363.133227 0.2260 MDMin: 113 22:20:23 -2363.132010 0.2129 MDMin: 114 22:20:23 -2363.130934 0.3178 MDMin: 115 22:20:23 -2363.130394 0.3111 MDMin: 116 22:20:23 -2363.129619 0.3720 MDMin: 117 22:20:24 -2363.128521 0.4672 MDMin: 118 22:20:24 -2363.127432 0.5210 MDMin: 119 22:20:24 -2363.126761 0.5235 MDMin: 120 22:20:24 -2363.126200 0.4882 MDMin: 121 22:20:24 -2363.125398 0.5223 MDMin: 122 22:20:25 -2363.124451 0.5870 MDMin: 123 22:20:25 -2363.123630 0.5733 MDMin: 124 22:20:25 -2363.123023 0.4999 MDMin: 125 22:20:25 -2363.122427 0.3888 MDMin: 126 22:20:26 -2363.121715 0.2467 MDMin: 127 22:20:26 -2363.121015 0.1476 MDMin: 128 22:20:26 -2363.120484 0.1297 MDMin: 129 22:20:27 -2363.119932 0.1122 MDMin: 130 22:20:27 -2363.119247 0.0962 MDMin: 131 22:20:27 -2363.118596 0.0843 MDMin: 132 22:20:27 -2363.118236 0.0760 MDMin: 133 22:20:28 -2363.118108 0.0687 MDMin: 134 22:20:28 -2363.118620 0.0780 MDMin: 135 22:20:28 -2363.121125 0.1235 MDMin: 136 22:20:28 -2363.127182 0.1915 MDMin: 137 22:20:28 -2363.142343 0.3148 MDMin: 138 22:20:28 -2363.196729 0.6268 MDMin: 139 22:20:29 -2363.217987 2.2113 MDMin: 140 22:20:29 -2363.216610 0.6214 MDMin: 141 22:20:29 -2363.214662 0.3128 MDMin: 142 22:20:29 -2363.213180 0.2428 MDMin: 143 22:20:29 -2363.212364 0.1542 MDMin: 144 22:20:30 -2363.210936 0.1123 MDMin: 145 22:20:30 -2363.208832 0.1117 MDMin: 146 22:20:30 -2363.207191 0.1033 MDMin: 147 22:20:30 -2363.206574 0.1006 MDMin: 148 22:20:31 -2363.205074 0.0928 MDMin: 149 22:20:31 -2363.202731 0.0799 MDMin: 150 22:20:31 -2363.199714 0.0676 MDMin: 151 22:20:31 -2363.197924 0.0766 MDMin: 152 22:20:31 -2363.197546 0.0629 MDMin: 153 22:20:32 -2363.196168 0.0620 MDMin: 154 22:20:32 -2363.195378 0.0619 MDMin: 155 22:20:32 -2363.194279 0.0620 MDMin: 156 22:20:32 -2363.192749 0.0610 MDMin: 157 22:20:33 -2363.191261 0.0673 MDMin: 158 22:20:33 -2363.190390 0.0865 MDMin: 159 22:20:33 -2363.189520 0.1070 MDMin: 160 22:20:33 -2363.188279 0.1380 MDMin: 161 22:20:34 -2363.186837 0.1751 MDMin: 162 22:20:34 -2363.185702 0.2039 MDMin: 163 22:20:34 -2363.184908 0.2220 MDMin: 164 22:20:34 -2363.183926 0.2393 MDMin: 165 22:20:35 -2363.182682 0.2489 MDMin: 166 22:20:35 -2363.181469 0.2418 MDMin: 167 22:20:35 -2363.180611 0.2280 MDMin: 168 22:20:35 -2363.179822 0.2103 MDMin: 169 22:20:35 -2363.178802 0.1826 MDMin: 170 22:20:35 -2363.177651 0.1518 MDMin: 171 22:20:36 -2363.176738 0.1333 MDMin: 172 22:20:36 -2363.176038 0.1222 MDMin: 173 22:20:36 -2363.175152 0.1102 MDMin: 174 22:20:36 -2363.174062 0.0986 MDMin: 175 22:20:37 -2363.173103 0.0934 MDMin: 176 22:20:37 -2363.172448 0.0900 MDMin: 177 22:20:37 -2363.171680 0.0860 MDMin: 178 22:20:37 -2363.170684 0.0808 MDMin: 179 22:20:38 -2363.169714 0.0759 MDMin: 180 22:20:38 -2363.169065 0.0727 MDMin: 181 22:20:38 -2363.168409 0.0696 MDMin: 182 22:20:39 -2363.167526 0.0657 MDMin: 183 22:20:39 -2363.166566 0.0620 MDMin: 184 22:20:39 -2363.165880 0.0595 MDMin: 185 22:20:39 -2363.165328 0.0575 MDMin: 186 22:20:40 -2363.164556 0.0548 MDMin: 187 22:20:40 -2363.163603 0.0514 MDMin: 188 22:20:40 -2363.162840 0.0488 MDMin: 189 22:20:41 -2363.162368 0.0472 MDMin: 190 22:20:41 -2363.161692 0.0450 MDMin: 191 22:20:41 -2363.160766 0.0420 MDMin: 192 22:20:42 -2363.159923 0.0395 MDMin: 193 22:20:42 -2363.159476 0.0390 MDMin: 194 22:20:42 -2363.158912 0.0393 MDMin: 195 22:20:42 -2363.158099 0.0398 MDMin: 196 22:20:43 -2363.157250 0.0402 MDMin: 197 22:20:43 -2363.156753 0.0404 MDMin: 198 22:20:43 -2363.156323 0.0406 MDMin: 199 22:20:44 -2363.155655 0.0408 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2364.678634 Iterations: 15 Function evaluations: 30 Formation Energy: 2.80660215908 Migration Energy: -1.34462065885 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:20:47 -4621.409981 3.4629 MDMin: 1 22:20:48 -4621.570443 2.1949 MDMin: 2 22:20:48 -4621.982216 1.7364 MDMin: 3 22:20:49 -4622.499816 4.0743 MDMin: 4 22:20:49 -4622.582649 1.1087 MDMin: 5 22:20:49 -4622.620322 0.6156 MDMin: 6 22:20:50 -4622.675962 0.4142 MDMin: 7 22:20:50 -4622.713126 0.4435 MDMin: 8 22:20:51 -4622.728558 0.4120 MDMin: 9 22:20:52 -4622.736322 0.4088 MDMin: 10 22:20:52 -4622.743976 0.3524 MDMin: 11 22:20:52 -4622.751646 0.3516 MDMin: 12 22:20:53 -4622.757306 0.3532 MDMin: 13 22:20:53 -4622.762340 0.3349 MDMin: 14 22:20:54 -4622.774129 0.2932 MDMin: 15 22:20:54 -4622.799336 0.8879 MDMin: 16 22:20:55 -4622.799894 2.5534 MDMin: 17 22:20:55 -4622.800381 0.6652 MDMin: 18 22:20:56 -4622.800865 0.3971 MDMin: 19 22:20:56 -4622.801258 0.4709 MDMin: 20 22:20:57 -4622.801725 0.4978 MDMin: 21 22:20:57 -4622.802077 0.4259 MDMin: 22 22:20:57 -4622.802415 0.3892 MDMin: 23 22:20:58 -4622.802689 0.4638 MDMin: 24 22:20:58 -4622.802995 0.4988 MDMin: 25 22:20:58 -4622.803215 0.4955 MDMin: 26 22:20:58 -4622.803395 0.4795 MDMin: 27 22:20:59 -4622.803537 0.3894 MDMin: 28 22:20:59 -4622.803644 0.2420 MDMin: 29 22:20:59 -4622.803718 0.2652 MDMin: 30 22:21:00 -4622.803751 0.5793 MDMin: 31 22:21:00 -4622.803773 0.3128 MDMin: 32 22:21:01 -4622.803764 0.1533 MDMin: 33 22:21:01 -4622.803704 0.1424 MDMin: 34 22:21:01 -4622.803546 0.4070 MDMin: 35 22:21:02 -4622.803408 0.3309 MDMin: 36 22:21:02 -4622.803357 0.1601 MDMin: 37 22:21:02 -4622.803160 0.1910 MDMin: 38 22:21:03 -4622.802882 0.2173 MDMin: 39 22:21:03 -4622.802632 0.2080 MDMin: 40 22:21:04 -4622.802454 0.1003 MDMin: 41 22:21:04 -4622.802214 0.0645 MDMin: 42 22:21:04 -4622.801869 0.0631 MDMin: 43 22:21:04 -4622.801523 0.0883 MDMin: 44 22:21:05 -4622.801304 0.0552 MDMin: 45 22:21:05 -4622.801044 0.0536 MDMin: 46 22:21:06 -4622.800679 0.0516 MDMin: 47 22:21:06 -4622.800295 0.0645 MDMin: 48 22:21:06 -4622.800029 0.0479 MDMin: 49 22:21:07 -4622.799761 0.0470 MDMin: 50 22:21:07 -4622.799392 0.0456 MDMin: 51 22:21:07 -4622.798979 0.0476 MDMin: 52 22:21:08 -4622.798667 0.0436 MDMin: 53 22:21:08 -4622.798396 0.0437 MDMin: 54 22:21:08 -4622.798035 0.0625 MDMin: 55 22:21:09 -4622.797615 0.0625 MDMin: 56 22:21:09 -4622.797260 0.0461 MDMin: 57 22:21:10 -4622.796962 0.0414 MDMin: 58 22:21:10 -4622.796609 0.0475 MDMin: 59 22:21:10 -4622.796197 0.0503 MDMin: 60 22:21:11 -4622.795821 0.0516 MDMin: 61 22:21:12 -4622.795511 0.0395 MDMin: 62 22:21:12 -4622.795168 0.0358 MDMin: 63 22:21:12 -4622.794762 0.0386 MDMin: 64 22:21:12 -4622.794367 0.0493 MDMin: 65 22:21:13 -4622.794050 0.0354 MDMin: 66 22:21:13 -4622.793723 0.0328 MDMin: 67 22:21:14 -4622.793324 0.0332 MDMin: 68 22:21:14 -4622.792914 0.0425 MDMin: 69 22:21:15 -4622.792589 0.0314 MDMin: 70 22:21:15 -4622.792280 0.0304 MDMin: 71 22:21:15 -4622.791895 0.0300 MDMin: 72 22:21:16 -4622.791474 0.0325 MDMin: 73 22:21:16 -4622.791136 0.0287 MDMin: 74 22:21:17 -4622.790846 0.0283 MDMin: 75 22:21:17 -4622.790481 0.0278 MDMin: 76 22:21:18 -4622.790056 0.0272 MDMin: 77 22:21:18 -4622.789700 0.0267 MDMin: 78 22:21:19 -4622.789426 0.0264 MDMin: 79 22:21:19 -4622.789085 0.0260 MDMin: 80 22:21:20 -4622.788667 0.0254 MDMin: 81 22:21:21 -4622.788292 0.0250 MDMin: 82 22:21:21 -4622.788023 0.0247 MDMin: 83 22:21:22 -4622.787712 0.0244 MDMin: 84 22:21:22 -4622.787316 0.0239 MDMin: 85 22:21:23 -4622.786928 0.0235 MDMin: 86 22:21:23 -4622.786651 0.0232 MDMin: 87 22:21:24 -4622.786371 0.0229 MDMin: 88 22:21:25 -4622.786008 0.0227 MDMin: 89 22:21:25 -4622.785615 0.0229 MDMin: 90 22:21:26 -4622.785316 0.0232 MDMin: 91 22:21:26 -4622.785063 0.0233 MDMin: 92 22:21:27 -4622.784733 0.0235 MDMin: 93 22:21:28 -4622.784343 0.0237 MDMin: 94 22:21:28 -4622.784015 0.0239 MDMin: 95 22:21:29 -4622.783777 0.0240 MDMin: 96 22:21:29 -4622.783482 0.0242 MDMin: 97 22:21:30 -4622.783107 0.0243 MDMin: 98 22:21:30 -4622.782759 0.0245 MDMin: 99 22:21:31 -4622.782521 0.0245 MDMin: 100 22:21:31 -4622.782261 0.0246 MDMin: 101 22:21:32 -4622.781920 0.0247 MDMin: 102 22:21:32 -4622.781581 0.0248 MDMin: 103 22:21:33 -4622.781327 0.0248 MDMin: 104 22:21:33 -4622.781063 0.0249 MDMin: 105 22:21:34 -4622.780758 0.0250 MDMin: 106 22:21:35 -4622.780436 0.0250 MDMin: 107 22:21:35 -4622.780161 0.0250 MDMin: 108 22:21:36 -4622.779923 0.0251 MDMin: 109 22:21:36 -4622.779648 0.0251 MDMin: 110 22:21:36 -4622.779334 0.0251 MDMin: 111 22:21:37 -4622.779050 0.0251 MDMin: 112 22:21:37 -4622.778820 0.0251 MDMin: 113 22:21:38 -4622.778568 0.0251 MDMin: 114 22:21:38 -4622.778271 0.0251 MDMin: 115 22:21:39 -4622.777980 0.0251 MDMin: 116 22:21:39 -4622.777750 0.0251 MDMin: 117 22:21:40 -4622.777521 0.0250 MDMin: 118 22:21:40 -4622.777245 0.0250 MDMin: 119 22:21:41 -4622.776954 0.0249 MDMin: 120 22:21:41 -4622.776717 0.0249 MDMin: 121 22:21:42 -4622.776506 0.0249 MDMin: 122 22:21:42 -4622.776254 0.0248 MDMin: 123 22:21:43 -4622.775969 0.0248 MDMin: 124 22:21:43 -4622.775722 0.0247 MDMin: 125 22:21:44 -4622.775523 0.0246 MDMin: 126 22:21:45 -4622.775295 0.0246 MDMin: 127 22:21:45 -4622.775023 0.0245 MDMin: 128 22:21:46 -4622.774205 0.1440 MDMin: 129 22:21:46 -4622.773653 0.1273 MDMin: 130 22:21:46 -4622.772519 0.1040 MDMin: 131 22:21:47 -4622.770812 0.1219 MDMin: 132 22:21:48 -4622.769186 0.1483 MDMin: 133 22:21:48 -4622.768656 0.1602 MDMin: 134 22:21:49 -4622.768131 0.1694 MDMin: 135 22:21:49 -4622.767220 0.1812 MDMin: 136 22:21:49 -4622.766009 0.1859 MDMin: 137 22:21:50 -4622.764958 0.1780 MDMin: 138 22:21:50 -4622.764482 0.1713 MDMin: 139 22:21:51 -4622.763895 0.1795 MDMin: 140 22:21:51 -4622.763201 0.3536 MDMin: 141 22:21:52 -4622.763096 0.9492 MDMin: 142 22:21:52 -4622.764721 3.1584 MDMin: 143 22:21:53 -4622.770705 0.7347 MDMin: 144 22:21:53 -4622.797022 0.5448 MDMin: 145 22:21:53 -4622.879943 1.5697 MDMin: 146 22:21:54 -4622.880517 0.4958 MDMin: 147 22:21:54 -4622.880169 0.2855 MDMin: 148 22:21:55 -4622.878710 0.3345 MDMin: 149 22:21:55 -4622.879411 0.2738 MDMin: 150 22:21:55 -4622.879310 0.2722 MDMin: 151 22:21:56 -4622.878315 0.3250 MDMin: 152 22:21:56 -4622.877040 0.3310 MDMin: 153 22:21:56 -4622.876702 0.2986 MDMin: 154 22:21:57 -4622.876207 0.2551 MDMin: 155 22:21:57 -4622.875240 0.1901 MDMin: 156 22:21:58 -4622.874083 0.1328 MDMin: 157 22:21:58 -4622.873493 0.1089 MDMin: 158 22:21:59 -4622.872911 0.0931 MDMin: 159 22:21:59 -4622.871959 0.0837 MDMin: 160 22:22:00 -4622.870773 0.1134 MDMin: 161 22:22:00 -4622.869984 0.1368 MDMin: 162 22:22:01 -4622.869487 0.1528 MDMin: 163 22:22:02 -4622.868637 0.1783 MDMin: 164 22:22:02 -4622.867455 0.2092 MDMin: 165 22:22:03 -4622.866351 0.2284 MDMin: 166 22:22:03 -4622.865774 0.2329 MDMin: 167 22:22:04 -4622.865186 0.2319 MDMin: 168 22:22:04 -4622.864311 0.2192 MDMin: 169 22:22:04 -4622.863281 0.1903 MDMin: 170 22:22:05 -4622.862551 0.1677 MDMin: 171 22:22:05 -4622.862084 0.1541 MDMin: 172 22:22:06 -4622.861343 0.1327 MDMin: 173 22:22:06 -4622.860319 0.1073 MDMin: 174 22:22:07 -4622.859425 0.0939 MDMin: 175 22:22:07 -4622.858980 0.0896 MDMin: 176 22:22:07 -4622.858361 0.0844 MDMin: 177 22:22:08 -4622.857465 0.0782 MDMin: 178 22:22:08 -4622.856554 0.0740 MDMin: 179 22:22:08 -4622.856039 0.0724 MDMin: 180 22:22:09 -4622.855568 0.0711 MDMin: 181 22:22:09 -4622.854846 0.0691 MDMin: 182 22:22:09 -4622.853953 0.0669 MDMin: 183 22:22:10 -4622.853280 0.0656 MDMin: 184 22:22:10 -4622.852888 0.0649 MDMin: 185 22:22:10 -4622.852278 0.0637 MDMin: 186 22:22:11 -4622.851419 0.0620 MDMin: 187 22:22:11 -4622.850620 0.0605 MDMin: 188 22:22:12 -4622.850218 0.0597 MDMin: 189 22:22:12 -4622.849744 0.0588 MDMin: 190 22:22:12 -4622.849037 0.0572 MDMin: 191 22:22:13 -4622.848254 0.0555 MDMin: 192 22:22:13 -4622.847761 0.0544 MDMin: 193 22:22:13 -4622.847401 0.0536 MDMin: 194 22:22:14 -4622.846815 0.0522 MDMin: 195 22:22:14 -4622.846021 0.0502 MDMin: 196 22:22:14 -4622.845356 0.0485 MDMin: 197 22:22:15 -4622.845045 0.0476 MDMin: 198 22:22:15 -4622.844549 0.0463 MDMin: 199 22:22:15 -4622.843814 0.0443 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4624.347995 Iterations: 15 Function evaluations: 30 Formation Energy: 2.80656992573 Migration Energy: -1.37281383417 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.2283515519434332, 2.8067260204187505] [4, -1.344620658853728, 2.806602159076647] [5, -1.3728138341703016, 2.8065699257340384] [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: [-1.2283515519434332, -1.344620658853728] Fitting Results: (array([-1.42946568, 5.43008153]), 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: [-1.344620658853728, -1.3728138341703016] Fitting Results: (array([-1.40239356, 3.69746562]), 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: [-1.2283515519434332, -1.344620658853728, -1.3728138341703016] Fitting Results: (array([-1.41785933, 5.07388087]), array([5.88486166e-05]), 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: [2.8067260204187505, 2.806602159076647] Fitting Results: (array([2.80651177, 0.00578466]), 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: [2.806602159076647, 2.8065699257340384] Fitting Results: (array([2.80653611, 0.00422732]), 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: [2.8067260204187505, 2.806602159076647, 2.8065699257340384] Fitting Results: (array([2.80652221, 0.00546449]), array([4.7544053e-11]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.4023935590926073, 0.015465851622623481] Vacancy Formation Energy: [2.80653610714507, 3.7704601034224455e-05] FIRE Uncertainty: 3.50484551745e-05 [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" -1.4023935590926073 "source-unit" "eV" "source-std-uncert-value" 0.015465851622623481 } "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" 5.4312307536599995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4312307536599995 "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" 2.80653610714507 "source-unit" "eV" "source-std-uncert-value" 3.7704601034224455e-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" 5.4312307536599995 "source-unit" "angstrom" } "host-b" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "host-c" { "source-value" 5.4312307536599995 "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" -37.04329730797513 "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" 5.4312307536599995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.4312307536599995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.4312307536599995 "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" ] } } ]