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 SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_005 diamond [5.177553474903107] 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 12:20:24 -732.653456 2.1564 MDMin: 1 12:20:24 -733.107418 1.7906 MDMin: 2 12:20:24 -733.523117 0.9714 MDMin: 3 12:20:24 -733.630922 0.5422 MDMin: 4 12:20:24 -733.655820 0.5384 MDMin: 5 12:20:25 -733.672759 0.6059 MDMin: 6 12:20:26 -733.683242 0.8131 MDMin: 7 12:20:26 -733.691158 1.3512 MDMin: 8 12:20:26 -733.694223 0.7207 MDMin: 9 12:20:26 -733.697431 0.8132 MDMin: 10 12:20:26 -733.699087 1.2670 MDMin: 11 12:20:26 -733.700430 1.2942 MDMin: 12 12:20:26 -733.701318 0.7623 MDMin: 13 12:20:27 -733.702215 0.7351 MDMin: 14 12:20:27 -733.703009 0.5404 MDMin: 15 12:20:27 -733.703625 0.3749 MDMin: 16 12:20:27 -733.703986 0.4212 MDMin: 17 12:20:27 -733.704256 0.5002 MDMin: 18 12:20:27 -733.704577 0.5792 MDMin: 19 12:20:28 -733.704814 0.5542 MDMin: 20 12:20:28 -733.704957 0.8356 MDMin: 21 12:20:28 -733.705067 0.6010 MDMin: 22 12:20:28 -733.705138 0.7806 MDMin: 23 12:20:28 -733.705271 1.0192 MDMin: 24 12:20:28 -733.705412 1.5114 MDMin: 25 12:20:29 -733.705510 1.6002 MDMin: 26 12:20:29 -733.705573 1.1701 MDMin: 27 12:20:30 -733.705614 0.8182 MDMin: 28 12:20:30 -733.705657 0.4911 MDMin: 29 12:20:30 -733.705703 0.5246 MDMin: 30 12:20:31 -733.705738 0.5526 MDMin: 31 12:20:31 -733.705764 0.5565 MDMin: 32 12:20:31 -733.705794 0.5265 MDMin: 33 12:20:31 -733.705826 0.4459 MDMin: 34 12:20:32 -733.705847 0.3701 MDMin: 35 12:20:32 -733.705863 0.3105 MDMin: 36 12:20:32 -733.705884 0.2480 MDMin: 37 12:20:32 -733.705905 0.2377 MDMin: 38 12:20:32 -733.705919 0.2268 MDMin: 39 12:20:33 -733.705929 0.2163 MDMin: 40 12:20:33 -733.705944 0.2032 MDMin: 41 12:20:33 -733.705962 0.2313 MDMin: 42 12:20:33 -733.705973 0.2456 MDMin: 43 12:20:33 -733.705981 0.2513 MDMin: 44 12:20:34 -733.705993 0.2553 MDMin: 45 12:20:34 -733.706009 0.2469 MDMin: 46 12:20:34 -733.706020 0.2332 MDMin: 47 12:20:35 -733.706026 0.2304 MDMin: 48 12:20:35 -733.706037 0.2392 MDMin: 49 12:20:35 -733.706051 0.2512 MDMin: 50 12:20:36 -733.706063 0.2618 MDMin: 51 12:20:36 -733.706069 0.2682 MDMin: 52 12:20:36 -733.706078 0.2808 MDMin: 53 12:20:37 -733.706090 0.3453 MDMin: 54 12:20:37 -733.706102 0.4185 MDMin: 55 12:20:38 -733.706111 0.4709 MDMin: 56 12:20:38 -733.706120 0.5087 MDMin: 57 12:20:39 -733.706130 0.5933 MDMin: 58 12:20:39 -733.706143 0.7993 MDMin: 59 12:20:39 -733.706154 1.0260 MDMin: 60 12:20:40 -733.706165 1.0839 MDMin: 61 12:20:40 -733.706177 0.8016 MDMin: 62 12:20:41 -733.706189 0.6244 MDMin: 63 12:20:42 -733.706201 0.5345 MDMin: 64 12:20:42 -733.706214 0.4255 MDMin: 65 12:20:43 -733.706228 0.3060 MDMin: 66 12:20:43 -733.706243 0.2216 MDMin: 67 12:20:44 -733.706255 0.1671 MDMin: 68 12:20:44 -733.706271 0.1320 MDMin: 69 12:20:45 -733.706289 0.1319 MDMin: 70 12:20:45 -733.706305 0.1368 MDMin: 71 12:20:46 -733.706318 0.1412 MDMin: 72 12:20:46 -733.706337 0.1480 MDMin: 73 12:20:47 -733.706360 0.1563 MDMin: 74 12:20:48 -733.706377 0.1621 MDMin: 75 12:20:48 -733.706392 0.1673 MDMin: 76 12:20:48 -733.706414 0.1759 MDMin: 77 12:20:49 -733.706443 0.1863 MDMin: 78 12:20:49 -733.706463 0.1933 MDMin: 79 12:20:50 -733.706478 0.1985 MDMin: 80 12:20:51 -733.706503 0.2071 MDMin: 81 12:20:51 -733.706537 0.2180 MDMin: 82 12:20:52 -733.706563 0.2249 MDMin: 83 12:20:52 -733.706579 0.2286 MDMin: 84 12:20:52 -733.706607 0.2345 MDMin: 85 12:20:52 -733.706647 0.2404 MDMin: 86 12:20:52 -733.706680 0.2424 MDMin: 87 12:20:53 -733.706698 0.2425 MDMin: 88 12:20:53 -733.706726 0.2413 MDMin: 89 12:20:53 -733.706771 0.2354 MDMin: 90 12:20:53 -733.706810 0.2265 MDMin: 91 12:20:53 -733.706829 0.2217 MDMin: 92 12:20:54 -733.706860 0.2126 MDMin: 93 12:20:54 -733.706908 0.1953 MDMin: 94 12:20:55 -733.706951 0.1786 MDMin: 95 12:20:56 -733.706971 0.1717 MDMin: 96 12:20:57 -733.707005 0.1589 MDMin: 97 12:20:57 -733.707060 0.1384 MDMin: 98 12:20:57 -733.707108 0.1223 MDMin: 99 12:20:57 -733.707128 0.1167 MDMin: 100 12:20:58 -733.707168 0.1056 MDMin: 101 12:20:58 -733.707233 0.0890 MDMin: 102 12:20:58 -733.707293 0.0767 MDMin: 103 12:20:59 -733.707316 0.0732 MDMin: 104 12:21:00 -733.707356 0.0670 MDMin: 105 12:21:00 -733.707423 0.0579 MDMin: 106 12:21:01 -733.707489 0.0508 MDMin: 107 12:21:01 -733.707515 0.0487 MDMin: 108 12:21:02 -733.707549 0.0460 MDMin: 109 12:21:02 -733.707609 0.0419 MDMin: 110 12:21:03 -733.707677 0.0396 MDMin: 111 12:21:03 -733.707712 0.0395 MDMin: 112 12:21:04 -733.707740 0.0394 MDMin: 113 12:21:05 -733.707795 0.0392 MDMin: 114 12:21:05 -733.707878 0.0390 MDMin: 115 12:21:06 -733.707940 0.0388 MDMin: 116 12:21:06 -733.707966 0.0387 MDMin: 117 12:21:07 -733.708022 0.0385 MDMin: 118 12:21:07 -733.708115 0.0382 MDMin: 119 12:21:08 -733.706222 1.1930 MDMin: 120 12:21:09 -733.704815 1.1695 MDMin: 121 12:21:09 -733.701739 1.1686 MDMin: 122 12:21:10 -733.697569 1.1488 MDMin: 123 12:21:10 -733.692827 0.5059 MDMin: 124 12:21:11 -733.689632 0.5250 MDMin: 125 12:21:12 -733.688949 0.2802 MDMin: 126 12:21:12 -733.686732 0.1572 MDMin: 127 12:21:13 -733.684860 0.1338 MDMin: 128 12:21:13 -733.682975 0.1213 MDMin: 129 12:21:13 -733.681146 0.1294 MDMin: 130 12:21:13 -733.679532 0.1518 MDMin: 131 12:21:14 -733.678022 0.1789 MDMin: 132 12:21:14 -733.676455 0.2245 MDMin: 133 12:21:14 -733.674869 0.2984 MDMin: 134 12:21:14 -733.673385 0.4361 MDMin: 135 12:21:14 -733.672008 0.6982 MDMin: 136 12:21:15 -733.670650 1.2448 MDMin: 137 12:21:15 -733.669285 1.8639 MDMin: 138 12:21:15 -733.667849 0.4319 MDMin: 139 12:21:16 -733.666901 0.3721 MDMin: 140 12:21:16 -733.666212 0.3567 MDMin: 141 12:21:17 -733.665111 0.3238 MDMin: 142 12:21:17 -733.663710 0.2580 MDMin: 143 12:21:17 -733.662948 0.2238 MDMin: 144 12:21:18 -733.662526 0.2034 MDMin: 145 12:21:18 -733.661574 0.1581 MDMin: 146 12:21:18 -733.660131 0.1086 MDMin: 147 12:21:18 -733.658418 0.0938 MDMin: 148 12:21:19 -733.657628 0.1382 MDMin: 149 12:21:19 -733.657540 0.0859 MDMin: 150 12:21:20 -733.657306 0.0866 MDMin: 151 12:21:20 -733.657293 0.0877 MDMin: 152 12:21:21 -733.657370 0.0916 MDMin: 153 12:21:21 -733.657633 0.0952 MDMin: 154 12:21:22 -733.658126 0.1073 MDMin: 155 12:21:23 -733.659172 0.1253 MDMin: 156 12:21:23 -733.661018 0.1481 MDMin: 157 12:21:24 -733.663312 0.1698 MDMin: 158 12:21:24 -733.666099 0.1910 MDMin: 159 12:21:24 -733.670583 0.2186 MDMin: 160 12:21:25 -733.677705 0.2521 MDMin: 161 12:21:25 -733.686915 0.2840 MDMin: 162 12:21:26 -733.696971 0.3094 MDMin: 163 12:21:26 -733.709160 0.3308 MDMin: 164 12:21:27 -733.725292 0.3480 MDMin: 165 12:21:28 -733.740683 0.8646 MDMin: 166 12:21:29 -733.738936 0.7245 MDMin: 167 12:21:30 -733.735414 1.0685 MDMin: 168 12:21:30 -733.731267 1.5506 MDMin: 169 12:21:30 -733.727346 1.5897 MDMin: 170 12:21:31 -733.724364 1.1873 MDMin: 171 12:21:31 -733.723923 0.8934 MDMin: 172 12:21:31 -733.721834 0.5551 MDMin: 173 12:21:31 -733.718424 0.2761 MDMin: 174 12:21:31 -733.717639 0.1926 MDMin: 175 12:21:31 -733.716875 0.1531 MDMin: 176 12:21:31 -733.714381 0.1379 MDMin: 177 12:21:32 -733.710256 0.1237 MDMin: 178 12:21:32 -733.706934 0.1200 MDMin: 179 12:21:32 -733.707942 0.1188 MDMin: 180 12:21:33 -733.705528 0.1144 MDMin: 181 12:21:33 -733.702579 0.1188 MDMin: 182 12:21:34 -733.701245 0.1227 MDMin: 183 12:21:34 -733.700431 0.1261 MDMin: 184 12:21:34 -733.698502 0.1320 MDMin: 185 12:21:35 -733.695704 0.1416 MDMin: 186 12:21:36 -733.693053 0.1513 MDMin: 187 12:21:36 -733.693095 0.1578 MDMin: 188 12:21:37 -733.691779 0.1665 MDMin: 189 12:21:37 -733.689630 0.1814 MDMin: 190 12:21:38 -733.686998 0.1981 MDMin: 191 12:21:38 -733.686383 0.2119 MDMin: 192 12:21:39 -733.686063 0.2221 MDMin: 193 12:21:40 -733.684642 0.2395 MDMin: 194 12:21:40 -733.682616 0.2590 MDMin: 195 12:21:41 -733.681099 0.2757 MDMin: 196 12:21:41 -733.681158 0.2808 MDMin: 197 12:21:41 -733.680248 0.2870 MDMin: 198 12:21:42 -733.678800 0.2853 MDMin: 199 12:21:42 -733.677395 0.2758 MDMin: 200 12:21:43 -733.677085 0.2606 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 735.129698 Iterations: 19 Function evaluations: 38 Formation Energy: 3.429476688011391 Migration Energy: -1.2216872413983992 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:21:45 -1747.778555 2.1564 MDMin: 1 12:21:45 -1748.232518 1.7906 MDMin: 2 12:21:46 -1748.648216 0.9714 MDMin: 3 12:21:46 -1748.756022 0.5422 MDMin: 4 12:21:47 -1748.780922 0.5384 MDMin: 5 12:21:48 -1748.797905 0.6059 MDMin: 6 12:21:48 -1748.808624 0.8120 MDMin: 7 12:21:49 -1748.817099 1.3517 MDMin: 8 12:21:49 -1748.820499 0.7022 MDMin: 9 12:21:50 -1748.824212 0.8234 MDMin: 10 12:21:50 -1748.826221 1.2740 MDMin: 11 12:21:51 -1748.827868 1.2924 MDMin: 12 12:21:52 -1748.829047 0.7535 MDMin: 13 12:21:52 -1748.830066 0.7357 MDMin: 14 12:21:53 -1748.831132 0.5479 MDMin: 15 12:21:54 -1748.832040 0.4410 MDMin: 16 12:21:55 -1748.832498 0.4944 MDMin: 17 12:21:55 -1748.832855 0.5565 MDMin: 18 12:21:55 -1748.833305 0.5712 MDMin: 19 12:21:56 -1748.833679 0.5725 MDMin: 20 12:21:57 -1748.833900 0.8697 MDMin: 21 12:21:58 -1748.834074 0.6555 MDMin: 22 12:21:59 -1748.834194 0.8637 MDMin: 23 12:21:59 -1748.834423 1.0815 MDMin: 24 12:22:00 -1748.834669 1.5516 MDMin: 25 12:22:01 -1748.834839 1.5427 MDMin: 26 12:22:02 -1748.834946 1.0606 MDMin: 27 12:22:03 -1748.835016 0.7306 MDMin: 28 12:22:03 -1748.835092 0.4726 MDMin: 29 12:22:04 -1748.835176 0.5333 MDMin: 30 12:22:05 -1748.835238 0.5589 MDMin: 31 12:22:05 -1748.835282 0.5592 MDMin: 32 12:22:05 -1748.835335 0.5232 MDMin: 33 12:22:06 -1748.835393 0.4325 MDMin: 34 12:22:06 -1748.835432 0.3564 MDMin: 35 12:22:07 -1748.835459 0.3031 MDMin: 36 12:22:08 -1748.835496 0.2272 MDMin: 37 12:22:08 -1748.835540 0.2209 MDMin: 38 12:22:09 -1748.835565 0.2461 MDMin: 39 12:22:10 -1748.835582 0.2592 MDMin: 40 12:22:10 -1748.835612 0.2748 MDMin: 41 12:22:11 -1748.835651 0.2734 MDMin: 42 12:22:11 -1748.835675 0.2612 MDMin: 43 12:22:11 -1748.835687 0.2517 MDMin: 44 12:22:12 -1748.835713 0.2258 MDMin: 45 12:22:13 -1748.835752 0.1759 MDMin: 46 12:22:13 -1748.835786 0.1930 MDMin: 47 12:22:14 -1748.835799 0.2153 MDMin: 48 12:22:15 -1748.835811 0.2431 MDMin: 49 12:22:15 -1748.835835 0.3049 MDMin: 50 12:22:16 -1748.835864 0.4052 MDMin: 51 12:22:16 -1748.835885 0.4981 MDMin: 52 12:22:17 -1748.835898 0.5542 MDMin: 53 12:22:18 -1748.835913 0.6091 MDMin: 54 12:22:19 -1748.835935 0.6272 MDMin: 55 12:22:19 -1748.835956 0.7562 MDMin: 56 12:22:19 -1748.835972 0.9190 MDMin: 57 12:22:19 -1748.835988 0.9943 MDMin: 58 12:22:19 -1748.836007 0.7987 MDMin: 59 12:22:20 -1748.836028 0.6491 MDMin: 60 12:22:20 -1748.836044 0.5873 MDMin: 61 12:22:21 -1748.836061 0.5128 MDMin: 62 12:22:22 -1748.836083 0.3976 MDMin: 63 12:22:23 -1748.836105 0.2963 MDMin: 64 12:22:23 -1748.836121 0.2446 MDMin: 65 12:22:24 -1748.836140 0.2190 MDMin: 66 12:22:25 -1748.836167 0.1902 MDMin: 67 12:22:26 -1748.836191 0.1663 MDMin: 68 12:22:27 -1748.836206 0.1577 MDMin: 69 12:22:27 -1748.836230 0.1670 MDMin: 70 12:22:28 -1748.836265 0.1814 MDMin: 71 12:22:29 -1748.836291 0.1926 MDMin: 72 12:22:29 -1748.836306 0.1989 MDMin: 73 12:22:30 -1748.836335 0.2122 MDMin: 74 12:22:31 -1748.836380 0.2330 MDMin: 75 12:22:31 -1748.836417 0.2487 MDMin: 76 12:22:32 -1748.836435 0.2546 MDMin: 77 12:22:32 -1748.836464 0.2650 MDMin: 78 12:22:34 -1748.836512 0.2779 MDMin: 79 12:22:35 -1748.836557 0.2832 MDMin: 80 12:22:35 -1748.836578 0.2837 MDMin: 81 12:22:36 -1748.836603 0.2825 MDMin: 82 12:22:36 -1748.836646 0.2756 MDMin: 83 12:22:37 -1748.836695 0.2601 MDMin: 84 12:22:38 -1748.836722 0.2504 MDMin: 85 12:22:39 -1748.836743 0.2417 MDMin: 86 12:22:39 -1748.836786 0.2215 MDMin: 87 12:22:40 -1748.836848 0.1880 MDMin: 88 12:22:41 -1748.836890 0.1678 MDMin: 89 12:22:42 -1748.836907 0.1609 MDMin: 90 12:22:42 -1748.836959 0.1381 MDMin: 91 12:22:43 -1748.837031 0.1090 MDMin: 92 12:22:43 -1748.837072 0.0968 MDMin: 93 12:22:44 -1748.837089 0.0926 MDMin: 94 12:22:45 -1748.837143 0.0788 MDMin: 95 12:22:45 -1748.837210 0.0646 MDMin: 96 12:22:46 -1748.837246 0.0590 MDMin: 97 12:22:47 -1748.837268 0.0560 MDMin: 98 12:22:47 -1748.837322 0.0488 MDMin: 99 12:22:48 -1748.837413 0.0422 MDMin: 100 12:22:49 -1748.837528 0.0417 MDMin: 101 12:22:50 -1748.837572 0.0415 MDMin: 102 12:22:50 -1748.837591 0.0414 MDMin: 103 12:22:51 -1748.837655 0.0412 MDMin: 104 12:22:52 -1748.837733 0.0408 MDMin: 105 12:22:52 -1748.837775 0.0407 MDMin: 106 12:22:53 -1748.837802 0.0406 MDMin: 107 12:22:54 -1748.837863 0.0403 MDMin: 108 12:22:55 -1748.837961 0.0400 MDMin: 109 12:22:55 -1748.838057 0.0396 MDMin: 110 12:22:56 -1748.838089 0.0395 MDMin: 111 12:22:57 -1748.838129 0.0393 MDMin: 112 12:22:59 -1748.838203 0.0391 MDMin: 113 12:23:00 -1748.838296 0.0388 MDMin: 114 12:23:00 -1748.838347 0.0386 MDMin: 115 12:23:01 -1748.838375 0.0385 MDMin: 116 12:23:02 -1748.836533 1.2075 MDMin: 117 12:23:03 -1748.835200 1.1905 MDMin: 118 12:23:04 -1748.832293 1.1999 MDMin: 119 12:23:05 -1748.828380 1.1528 MDMin: 120 12:23:05 -1748.823900 0.4661 MDMin: 121 12:23:06 -1748.820908 0.5733 MDMin: 122 12:23:06 -1748.820064 0.2652 MDMin: 123 12:23:07 -1748.817689 0.1442 MDMin: 124 12:23:08 -1748.815112 0.1682 MDMin: 125 12:23:08 -1748.812732 0.1299 MDMin: 126 12:23:09 -1748.810841 0.1433 MDMin: 127 12:23:10 -1748.809088 0.1749 MDMin: 128 12:23:10 -1748.807224 0.2236 MDMin: 129 12:23:11 -1748.805385 0.3210 MDMin: 130 12:23:11 -1748.803760 0.4903 MDMin: 131 12:23:11 -1748.802294 0.8538 MDMin: 132 12:23:12 -1748.800862 1.5365 MDMin: 133 12:23:13 -1748.799434 1.6163 MDMin: 134 12:23:13 -1748.797754 1.8263 MDMin: 135 12:23:15 -1748.797425 0.7196 MDMin: 136 12:23:15 -1748.796130 0.6556 MDMin: 137 12:23:16 -1748.795811 0.3039 MDMin: 138 12:23:16 -1748.794747 0.3031 MDMin: 139 12:23:16 -1748.793894 0.2871 MDMin: 140 12:23:17 -1748.793157 0.3345 MDMin: 141 12:23:17 -1748.792372 0.3050 MDMin: 142 12:23:18 -1748.791622 0.3385 MDMin: 143 12:23:19 -1748.791071 0.2730 MDMin: 144 12:23:20 -1748.790682 0.2901 MDMin: 145 12:23:21 -1748.790334 0.2268 MDMin: 146 12:23:21 -1748.790115 0.2235 MDMin: 147 12:23:22 -1748.790142 0.1732 MDMin: 148 12:23:23 -1748.790374 0.2007 MDMin: 149 12:23:23 -1748.790924 0.2033 MDMin: 150 12:23:24 -1748.792112 0.2309 MDMin: 151 12:23:24 -1748.794027 0.2297 MDMin: 152 12:23:25 -1748.796345 0.2517 MDMin: 153 12:23:25 -1748.799729 0.2487 MDMin: 154 12:23:26 -1748.805559 0.2601 MDMin: 155 12:23:27 -1748.814448 0.2497 MDMin: 156 12:23:28 -1748.825002 0.2917 MDMin: 157 12:23:29 -1748.837943 0.3322 MDMin: 158 12:23:30 -1748.857833 0.3811 MDMin: 159 12:23:31 -1748.882947 0.9364 MDMin: 160 12:23:31 -1748.881351 0.5540 MDMin: 161 12:23:32 -1748.877999 0.8971 MDMin: 162 12:23:33 -1748.873467 1.0690 MDMin: 163 12:23:34 -1748.865148 0.2882 MDMin: 164 12:23:35 -1748.868159 0.2062 MDMin: 165 12:23:36 -1748.864808 0.1207 MDMin: 166 12:23:37 -1748.859632 0.1112 MDMin: 167 12:23:37 -1748.856914 0.1135 MDMin: 168 12:23:38 -1748.856659 0.1123 MDMin: 169 12:23:38 -1748.853874 0.1101 MDMin: 170 12:23:39 -1748.850621 0.1072 MDMin: 171 12:23:39 -1748.848500 0.1057 MDMin: 172 12:23:40 -1748.846991 0.1097 MDMin: 173 12:23:41 -1748.844561 0.1113 MDMin: 174 12:23:42 -1748.841385 0.1177 MDMin: 175 12:23:42 -1748.838815 0.1194 MDMin: 176 12:23:43 -1748.837621 0.1250 MDMin: 177 12:23:44 -1748.835621 0.1288 MDMin: 178 12:23:45 -1748.832828 0.1386 MDMin: 179 12:23:45 -1748.830143 0.1455 MDMin: 180 12:23:46 -1748.828840 0.1543 MDMin: 181 12:23:47 -1748.827410 0.1598 MDMin: 182 12:23:47 -1748.825312 0.1726 MDMin: 183 12:23:48 -1748.822921 0.1855 MDMin: 184 12:23:48 -1748.821235 0.2004 MDMin: 185 12:23:49 -1748.820154 0.2069 MDMin: 186 12:23:50 -1748.818582 0.2204 MDMin: 187 12:23:50 -1748.816573 0.2339 MDMin: 188 12:23:51 -1748.814807 0.2467 MDMin: 189 12:23:51 -1748.813813 0.2477 MDMin: 190 12:23:52 -1748.812646 0.2498 MDMin: 191 12:23:52 -1748.811064 0.2443 MDMin: 192 12:23:53 -1748.809464 0.2466 MDMin: 193 12:23:53 -1748.808450 0.2858 MDMin: 194 12:23:54 -1748.807522 0.3327 MDMin: 195 12:23:56 -1748.806252 0.4127 MDMin: 196 12:23:57 -1748.804809 0.5336 MDMin: 197 12:23:57 -1748.803576 0.6651 MDMin: 198 12:23:58 -1748.802675 0.7704 MDMin: 199 12:23:58 -1748.801764 0.8241 MDMin: 200 12:23:59 -1748.800720 0.7726 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1750.424063 Iterations: 17 Function evaluations: 34 Formation Energy: 3.429476688011164 Migration Energy: -1.390951820011196 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:24:01 -3421.363179 2.1564 MDMin: 1 12:24:01 -3421.817142 1.7906 MDMin: 2 12:24:02 -3422.232840 0.9714 MDMin: 3 12:24:02 -3422.340646 0.5422 MDMin: 4 12:24:03 -3422.365546 0.5384 MDMin: 5 12:24:04 -3422.382529 0.6059 MDMin: 6 12:24:06 -3422.393248 0.8120 MDMin: 7 12:24:07 -3422.401729 1.3517 MDMin: 8 12:24:07 -3422.405148 0.7016 MDMin: 9 12:24:08 -3422.408911 0.8236 MDMin: 10 12:24:09 -3422.410970 1.2746 MDMin: 11 12:24:10 -3422.412672 1.2922 MDMin: 12 12:24:11 -3422.413917 0.7530 MDMin: 13 12:24:12 -3422.414979 0.7359 MDMin: 14 12:24:13 -3422.416126 0.5488 MDMin: 15 12:24:14 -3422.417135 0.4508 MDMin: 16 12:24:15 -3422.417636 0.5053 MDMin: 17 12:24:16 -3422.418036 0.5643 MDMin: 18 12:24:17 -3422.418553 0.5672 MDMin: 19 12:24:17 -3422.418999 0.5761 MDMin: 20 12:24:17 -3422.419264 0.8742 MDMin: 21 12:24:18 -3422.419475 0.6607 MDMin: 22 12:24:18 -3422.419626 0.8721 MDMin: 23 12:24:18 -3422.419918 1.0886 MDMin: 24 12:24:18 -3422.420240 1.5563 MDMin: 25 12:24:18 -3422.420467 1.5302 MDMin: 26 12:24:19 -3422.420612 1.0348 MDMin: 27 12:24:19 -3422.420706 0.7106 MDMin: 28 12:24:19 -3422.420812 0.4652 MDMin: 29 12:24:19 -3422.420930 0.5290 MDMin: 30 12:24:19 -3422.421018 0.5572 MDMin: 31 12:24:19 -3422.421079 0.5598 MDMin: 32 12:24:20 -3422.421155 0.5265 MDMin: 33 12:24:20 -3422.421238 0.4368 MDMin: 34 12:24:20 -3422.421293 0.3613 MDMin: 35 12:24:20 -3422.421330 0.3085 MDMin: 36 12:24:20 -3422.421384 0.2317 MDMin: 37 12:24:21 -3422.421447 0.1825 MDMin: 38 12:24:21 -3422.421483 0.2069 MDMin: 39 12:24:22 -3422.421508 0.2255 MDMin: 40 12:24:22 -3422.421552 0.2545 MDMin: 41 12:24:23 -3422.421608 0.2746 MDMin: 42 12:24:24 -3422.421645 0.2760 MDMin: 43 12:24:25 -3422.421663 0.2709 MDMin: 44 12:24:26 -3422.421697 0.2549 MDMin: 45 12:24:26 -3422.421747 0.2145 MDMin: 46 12:24:26 -3422.421788 0.2168 MDMin: 47 12:24:26 -3422.421804 0.2207 MDMin: 48 12:24:26 -3422.421827 0.2534 MDMin: 49 12:24:26 -3422.421863 0.3276 MDMin: 50 12:24:27 -3422.421898 0.4270 MDMin: 51 12:24:28 -3422.421920 0.5037 MDMin: 52 12:24:28 -3422.421938 0.5692 MDMin: 53 12:24:30 -3422.421963 0.6459 MDMin: 54 12:24:30 -3422.421993 0.6712 MDMin: 55 12:24:31 -3422.422018 0.7182 MDMin: 56 12:24:32 -3422.422038 0.8548 MDMin: 57 12:24:32 -3422.422060 0.9568 MDMin: 58 12:24:33 -3422.422087 0.7880 MDMin: 59 12:24:34 -3422.422113 0.6036 MDMin: 60 12:24:34 -3422.422132 0.5926 MDMin: 61 12:24:35 -3422.422155 0.5357 MDMin: 62 12:24:36 -3422.422185 0.4179 MDMin: 63 12:24:37 -3422.422211 0.3320 MDMin: 64 12:24:38 -3422.422228 0.2862 MDMin: 65 12:24:38 -3422.422257 0.2143 MDMin: 66 12:24:39 -3422.422297 0.1700 MDMin: 67 12:24:39 -3422.422324 0.1799 MDMin: 68 12:24:39 -3422.422339 0.1854 MDMin: 69 12:24:40 -3422.422375 0.2010 MDMin: 70 12:24:40 -3422.422435 0.2293 MDMin: 71 12:24:41 -3422.422522 0.2688 MDMin: 72 12:24:41 -3422.422591 0.2939 MDMin: 73 12:24:42 -3422.422622 0.2975 MDMin: 74 12:24:43 -3422.422665 0.3039 MDMin: 75 12:24:43 -3422.422736 0.3008 MDMin: 76 12:24:44 -3422.422836 0.2667 MDMin: 77 12:24:45 -3422.422912 0.2231 MDMin: 78 12:24:45 -3422.422941 0.2163 MDMin: 79 12:24:46 -3422.423006 0.1842 MDMin: 80 12:24:46 -3422.423035 0.1720 MDMin: 81 12:24:47 -3422.423076 0.1543 MDMin: 82 12:24:47 -3422.423136 0.1303 MDMin: 83 12:24:48 -3422.423183 0.1146 MDMin: 84 12:24:48 -3422.423210 0.1074 MDMin: 85 12:24:49 -3422.423259 0.0942 MDMin: 86 12:24:50 -3422.423335 0.0765 MDMin: 87 12:24:50 -3422.423393 0.0661 MDMin: 88 12:24:51 -3422.423419 0.0626 MDMin: 89 12:24:52 -3422.423476 0.0548 MDMin: 90 12:24:53 -3422.423572 0.0439 MDMin: 91 12:24:53 -3422.423683 0.0429 MDMin: 92 12:24:54 -3422.423720 0.0427 MDMin: 93 12:24:55 -3422.423741 0.0427 MDMin: 94 12:24:55 -3422.423806 0.0424 MDMin: 95 12:24:56 -3422.423906 0.0421 MDMin: 96 12:24:57 -3422.423991 0.0417 MDMin: 97 12:24:58 -3422.424020 0.0416 MDMin: 98 12:24:58 -3422.424083 0.0414 MDMin: 99 12:24:59 -3422.424189 0.0411 MDMin: 100 12:24:59 -3422.424308 0.0407 MDMin: 101 12:25:00 -3422.424351 0.0405 MDMin: 102 12:25:01 -3422.424375 0.0404 MDMin: 103 12:25:02 -3422.424449 0.0402 MDMin: 104 12:25:02 -3422.424568 0.0398 MDMin: 105 12:25:03 -3422.424692 0.0394 MDMin: 106 12:25:05 -3422.424731 0.0393 MDMin: 107 12:25:05 -3422.424766 0.0392 MDMin: 108 12:25:06 -3422.424847 0.0390 MDMin: 109 12:25:06 -3422.424975 0.0386 MDMin: 110 12:25:07 -3422.421869 1.2094 MDMin: 111 12:25:08 -3422.420689 1.1912 MDMin: 112 12:25:08 -3422.418087 1.1958 MDMin: 113 12:25:09 -3422.414536 1.1456 MDMin: 114 12:25:09 -3422.410430 0.4708 MDMin: 115 12:25:09 -3422.407908 0.4598 MDMin: 116 12:25:10 -3422.407260 0.2620 MDMin: 117 12:25:10 -3422.405186 0.1541 MDMin: 118 12:25:10 -3422.403118 0.1330 MDMin: 119 12:25:10 -3422.401403 0.1154 MDMin: 120 12:25:10 -3422.399970 0.1294 MDMin: 121 12:25:11 -3422.398379 0.1513 MDMin: 122 12:25:12 -3422.396612 0.1858 MDMin: 123 12:25:13 -3422.394981 0.2385 MDMin: 124 12:25:13 -3422.393600 0.3152 MDMin: 125 12:25:14 -3422.392219 0.4560 MDMin: 126 12:25:15 -3422.390727 0.7682 MDMin: 127 12:25:16 -3422.389221 1.4218 MDMin: 128 12:25:17 -3422.387767 1.7943 MDMin: 129 12:25:17 -3422.386191 1.1542 MDMin: 130 12:25:18 -3422.385824 0.5274 MDMin: 131 12:25:19 -3422.384520 0.4033 MDMin: 132 12:25:20 -3422.383855 0.1950 MDMin: 133 12:25:21 -3422.382873 0.2193 MDMin: 134 12:25:21 -3422.381568 0.2450 MDMin: 135 12:25:22 -3422.380575 0.2682 MDMin: 136 12:25:22 -3422.380129 0.2727 MDMin: 137 12:25:23 -3422.379428 0.2805 MDMin: 138 12:25:24 -3422.378531 0.2755 MDMin: 139 12:25:25 -3422.377891 0.2568 MDMin: 140 12:25:25 -3422.377727 0.2433 MDMin: 141 12:25:26 -3422.377610 0.2252 MDMin: 142 12:25:27 -3422.377695 0.1906 MDMin: 143 12:25:28 -3422.378343 0.1529 MDMin: 144 12:25:28 -3422.379088 0.1347 MDMin: 145 12:25:29 -3422.379997 0.1214 MDMin: 146 12:25:30 -3422.382193 0.1228 MDMin: 147 12:25:30 -3422.386976 0.1612 MDMin: 148 12:25:31 -3422.393608 0.2010 MDMin: 149 12:25:32 -3422.398828 0.2266 MDMin: 150 12:25:32 -3422.407838 0.2636 MDMin: 151 12:25:32 -3422.425345 0.3196 MDMin: 152 12:25:33 -3422.452510 0.3825 MDMin: 153 12:25:33 -3422.467498 0.9571 MDMin: 154 12:25:33 -3422.466091 0.5606 MDMin: 155 12:25:33 -3422.463260 0.8968 MDMin: 156 12:25:34 -3422.459639 1.0816 MDMin: 157 12:25:35 -3422.454441 0.2931 MDMin: 158 12:25:35 -3422.455627 0.2164 MDMin: 159 12:25:36 -3422.452954 0.1443 MDMin: 160 12:25:37 -3422.448589 0.1130 MDMin: 161 12:25:37 -3422.446695 0.1142 MDMin: 162 12:25:38 -3422.446544 0.1139 MDMin: 163 12:25:39 -3422.444036 0.1122 MDMin: 164 12:25:40 -3422.440530 0.1081 MDMin: 165 12:25:41 -3422.438169 0.1082 MDMin: 166 12:25:42 -3422.437582 0.1094 MDMin: 167 12:25:43 -3422.435234 0.1124 MDMin: 168 12:25:43 -3422.431528 0.1185 MDMin: 169 12:25:44 -3422.426391 0.1291 MDMin: 170 12:25:45 -3422.420308 0.1422 MDMin: 171 12:25:45 -3422.422804 0.1431 MDMin: 172 12:25:46 -3422.420210 0.1525 MDMin: 173 12:25:47 -3422.417829 0.1639 MDMin: 174 12:25:48 -3422.417199 0.1703 MDMin: 175 12:25:49 -3422.415886 0.1795 MDMin: 176 12:25:50 -3422.413889 0.1924 MDMin: 177 12:25:51 -3422.411719 0.2078 MDMin: 178 12:25:52 -3422.410643 0.2178 MDMin: 179 12:25:54 -3422.409766 0.2268 MDMin: 180 12:25:54 -3422.408249 0.2374 MDMin: 181 12:25:56 -3422.406387 0.2478 MDMin: 182 12:25:57 -3422.405034 0.2503 MDMin: 183 12:25:57 -3422.404314 0.2490 MDMin: 184 12:25:58 -3422.403094 0.2431 MDMin: 185 12:25:59 -3422.401496 0.2299 MDMin: 186 12:26:00 -3422.400127 0.2713 MDMin: 187 12:26:01 -3422.399358 0.3136 MDMin: 188 12:26:01 -3422.398321 0.3759 MDMin: 189 12:26:02 -3422.396953 0.4787 MDMin: 190 12:26:02 -3422.395540 0.6141 MDMin: 191 12:26:03 -3422.394449 0.7402 MDMin: 192 12:26:03 -3422.393600 0.8222 MDMin: 193 12:26:04 -3422.392644 0.8205 MDMin: 194 12:26:04 -3422.391613 0.7086 MDMin: 195 12:26:05 -3422.390890 0.5773 MDMin: 196 12:26:05 -3422.390375 0.4742 MDMin: 197 12:26:06 -3422.389553 0.3698 MDMin: 198 12:26:07 -3422.388580 0.2810 MDMin: 199 12:26:08 -3422.387893 0.2289 MDMin: 200 12:26:08 -3422.387336 0.1937 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3423.908627 Iterations: 18 Function evaluations: 36 Formation Energy: 3.429476688010709 Migration Energy: -1.290892391304169 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.2216872413983992, 3.429476688011391] [4, -1.390951820011196, 3.429476688011164] [5, -1.290892391304169, 3.429476688010709] [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: [-1.2216872413983992, -1.390951820011196] Fitting Results: (array([-1.51446922, 7.90511329]), 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: [-1.390951820011196, -1.290892391304169] Fitting Results: (array([ -1.18591201, -13.12254803]), 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: [-1.2216872413983992, -1.390951820011196, -1.290892391304169] Fitting Results: (array([-1.37361028, 3.58213153]), array([0.00866789]), 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: [3.429476688011391, 3.429476688011164] Fitting Results: (array([3.42947669e+00, 1.06177771e-11]), 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: [3.429476688011164, 3.429476688010709] Fitting Results: (array([3.42947669e+00, 5.95502364e-11]), 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: [3.429476688011391, 3.429476688011164, 3.429476688010709] Fitting Results: (array([3.42947669e+00, 2.06909051e-11]), array([4.71205528e-26]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.1859120070869595, 0.1876982756971699] Vacancy Formation Energy: [3.42947668801023, 4.418687638008123e-13] 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" -1.1859120070869595 "source-unit" "eV" "source-std-uncert-value" 0.1876982756971699 } "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" 5.177553474903107 "source-unit" "angstrom" } "host-b" { "source-value" 5.177553474903107 "source-unit" "angstrom" } "host-c" { "source-value" 5.177553474903107 "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" 3.42947668801023 "source-unit" "eV" "source-std-uncert-value" 4.418687638008123e-13 } "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" 5.177553474903107 "source-unit" "angstrom" } "host-b" { "source-value" 5.177553474903107 "source-unit" "angstrom" } "host-c" { "source-value" 5.177553474903107 "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" -27.43581350408866 "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" 5.177553474903107 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.177553474903107 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.177553474903107 "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" ] } } ]