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_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 diamond [5.431141227483749] 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 12:23:39 -989.980595 2.2233 MDMin: 1 12:23:40 -990.404190 1.7786 MDMin: 2 12:23:41 -991.221803 0.8872 MDMin: 3 12:23:42 -991.568089 0.3615 MDMin: 4 12:23:43 -991.664129 0.5075 MDMin: 5 12:23:44 -991.693335 0.3190 MDMin: 6 12:23:45 -991.705823 0.1786 MDMin: 7 12:23:47 -991.720175 0.1624 MDMin: 8 12:23:48 -991.734223 0.1771 MDMin: 9 12:23:49 -991.741167 0.2508 MDMin: 10 12:23:49 -991.743028 0.1178 MDMin: 11 12:23:50 -991.747282 0.1232 MDMin: 12 12:23:51 -991.749950 0.1314 MDMin: 13 12:23:52 -991.751632 0.1387 MDMin: 14 12:23:53 -991.753462 0.1498 MDMin: 15 12:23:54 -991.755249 0.1526 MDMin: 16 12:23:55 -991.756436 0.1312 MDMin: 17 12:23:56 -991.757226 0.1191 MDMin: 18 12:23:57 -991.758184 0.1033 MDMin: 19 12:23:58 -991.759206 0.0848 MDMin: 20 12:23:59 -991.759878 0.0733 MDMin: 21 12:24:00 -991.760287 0.0643 MDMin: 22 12:24:01 -991.760862 0.0641 MDMin: 23 12:24:02 -991.761538 0.0611 MDMin: 24 12:24:03 -991.761973 0.0657 MDMin: 25 12:24:04 -991.762164 0.0565 MDMin: 26 12:24:05 -991.762528 0.0528 MDMin: 27 12:24:06 -991.763026 0.0467 MDMin: 28 12:24:07 -991.763471 0.0619 MDMin: 29 12:24:08 -991.763575 0.0400 MDMin: 30 12:24:09 -991.763713 0.0387 MDMin: 31 12:24:10 -991.763926 0.0364 MDMin: 32 12:24:11 -991.764157 0.0339 MDMin: 33 12:24:11 -991.764259 0.0330 MDMin: 34 12:24:12 -991.764302 0.0326 MDMin: 35 12:24:13 -991.764416 0.0315 MDMin: 36 12:24:14 -991.764567 0.0300 MDMin: 37 12:24:15 -991.764686 0.0322 MDMin: 38 12:24:15 -991.764720 0.0287 MDMin: 39 12:24:16 -991.764799 0.0281 MDMin: 40 12:24:17 -991.764915 0.0271 MDMin: 41 12:24:18 -991.765057 0.0260 MDMin: 42 12:24:19 -991.765153 0.0352 MDMin: 43 12:24:20 -991.765168 0.0254 MDMin: 44 12:24:21 -991.765226 0.0250 MDMin: 45 12:24:22 -991.765247 0.0249 MDMin: 46 12:24:23 -991.765298 0.0246 MDMin: 47 12:24:23 -991.765374 0.0243 MDMin: 48 12:24:24 -991.765465 0.0239 MDMin: 49 12:24:24 -991.765515 0.0238 MDMin: 50 12:24:24 -991.765529 0.0238 MDMin: 51 12:24:24 -991.765574 0.0240 MDMin: 52 12:24:24 -991.765618 0.0257 MDMin: 53 12:24:24 -991.765651 0.0272 MDMin: 54 12:24:25 -991.765685 0.0289 MDMin: 55 12:24:25 -991.765727 0.0313 MDMin: 56 12:24:25 -991.765772 0.0344 MDMin: 57 12:24:26 -991.765811 0.0375 MDMin: 58 12:24:26 -991.765845 0.0407 MDMin: 59 12:24:26 -991.765885 0.0426 MDMin: 60 12:24:26 -991.765930 0.0386 MDMin: 61 12:24:27 -991.765974 0.0372 MDMin: 62 12:24:27 -991.766010 0.0364 MDMin: 63 12:24:27 -991.766047 0.0359 MDMin: 64 12:24:27 -991.766092 0.0356 MDMin: 65 12:24:27 -991.766140 0.0356 MDMin: 66 12:24:27 -991.766183 0.0358 MDMin: 67 12:24:28 -991.766221 0.0362 MDMin: 68 12:24:28 -991.766266 0.0366 MDMin: 69 12:24:28 -991.766317 0.0383 MDMin: 70 12:24:28 -991.766367 0.0425 MDMin: 71 12:24:28 -991.766411 0.0464 MDMin: 72 12:24:28 -991.766457 0.0507 MDMin: 73 12:24:29 -991.766510 0.0560 MDMin: 74 12:24:29 -991.766567 0.0619 MDMin: 75 12:24:29 -991.766620 0.0673 MDMin: 76 12:24:29 -991.766670 0.0725 MDMin: 77 12:24:29 -991.766726 0.0782 MDMin: 78 12:24:29 -991.766789 0.0849 MDMin: 79 12:24:30 -991.766851 0.0922 MDMin: 80 12:24:30 -991.766909 0.0996 MDMin: 81 12:24:30 -991.766971 0.1084 MDMin: 82 12:24:30 -991.767041 0.1198 MDMin: 83 12:24:30 -991.767115 0.1341 MDMin: 84 12:24:31 -991.767187 0.1500 MDMin: 85 12:24:31 -991.767259 0.1656 MDMin: 86 12:24:31 -991.767339 0.1813 MDMin: 87 12:24:31 -991.767419 0.1958 MDMin: 88 12:24:31 -991.767488 0.2066 MDMin: 89 12:24:31 -991.767546 0.2137 MDMin: 90 12:24:32 -991.767599 0.2187 MDMin: 91 12:24:32 -991.767652 0.2218 MDMin: 92 12:24:32 -991.767700 0.2232 MDMin: 93 12:24:32 -991.767743 0.2223 MDMin: 94 12:24:32 -991.767782 0.2196 MDMin: 95 12:24:32 -991.767821 0.2152 MDMin: 96 12:24:33 -991.767859 0.2092 MDMin: 97 12:24:33 -991.767893 0.2023 MDMin: 98 12:24:33 -991.767924 0.1942 MDMin: 99 12:24:33 -991.767955 0.1844 MDMin: 100 12:24:33 -991.767986 0.1735 MDMin: 101 12:24:33 -991.768016 0.1625 MDMin: 102 12:24:34 -991.768043 0.1521 MDMin: 103 12:24:34 -991.768069 0.1418 MDMin: 104 12:24:34 -991.768096 0.1308 MDMin: 105 12:24:34 -991.768123 0.1202 MDMin: 106 12:24:34 -991.768147 0.1113 MDMin: 107 12:24:34 -991.768170 0.1035 MDMin: 108 12:24:35 -991.768194 0.0959 MDMin: 109 12:24:35 -991.768219 0.0887 MDMin: 110 12:24:35 -991.768242 0.0826 MDMin: 111 12:24:35 -991.768263 0.0773 MDMin: 112 12:24:35 -991.768286 0.0719 MDMin: 113 12:24:36 -991.768310 0.0666 MDMin: 114 12:24:36 -991.768331 0.0621 MDMin: 115 12:24:36 -991.768351 0.0583 MDMin: 116 12:24:36 -991.768373 0.0544 MDMin: 117 12:24:36 -991.768396 0.0505 MDMin: 118 12:24:36 -991.768418 0.0471 MDMin: 119 12:24:37 -991.768437 0.0443 MDMin: 120 12:24:37 -991.768458 0.0415 MDMin: 121 12:24:37 -991.768481 0.0386 MDMin: 122 12:24:38 -991.768503 0.0360 MDMin: 123 12:24:39 -991.768521 0.0348 MDMin: 124 12:24:39 -991.768541 0.0341 MDMin: 125 12:24:40 -991.768564 0.0333 MDMin: 126 12:24:40 -991.768586 0.0325 MDMin: 127 12:24:41 -991.768605 0.0319 MDMin: 128 12:24:42 -991.768624 0.0313 MDMin: 129 12:24:43 -991.768646 0.0307 MDMin: 130 12:24:44 -991.768670 0.0300 MDMin: 131 12:24:45 -991.768689 0.0294 MDMin: 132 12:24:46 -991.768707 0.0289 MDMin: 133 12:24:46 -991.768729 0.0283 MDMin: 134 12:24:47 -991.768754 0.0277 MDMin: 135 12:24:47 -991.768775 0.0272 MDMin: 136 12:24:47 -991.768792 0.0268 MDMin: 137 12:24:48 -991.768813 0.0263 MDMin: 138 12:24:48 -991.768838 0.0258 MDMin: 139 12:24:48 -991.768861 0.0253 MDMin: 140 12:24:48 -991.768878 0.0249 MDMin: 141 12:24:48 -991.768897 0.0245 MDMin: 142 12:24:49 -991.768922 0.0240 MDMin: 143 12:24:49 -991.768947 0.0235 MDMin: 144 12:24:49 -991.768965 0.0232 MDMin: 145 12:24:49 -991.768983 0.0229 MDMin: 146 12:24:49 -991.769006 0.0225 MDMin: 147 12:24:50 -991.769032 0.0221 MDMin: 148 12:24:50 -991.769053 0.0217 MDMin: 149 12:24:50 -991.769070 0.0215 MDMin: 150 12:24:50 -991.769091 0.0212 MDMin: 151 12:24:50 -991.769118 0.0208 MDMin: 152 12:24:50 -991.769141 0.0205 MDMin: 153 12:24:51 -991.769158 0.0202 MDMin: 154 12:24:51 -991.769178 0.0200 MDMin: 155 12:24:51 -991.768763 0.1009 MDMin: 156 12:24:51 -991.768539 0.0856 MDMin: 157 12:24:51 -991.768079 0.0608 MDMin: 158 12:24:52 -991.767390 0.0525 MDMin: 159 12:24:52 -991.766761 0.0748 MDMin: 160 12:24:52 -991.766661 0.0447 MDMin: 161 12:24:52 -991.766318 0.0448 MDMin: 162 12:24:52 -991.766137 0.0449 MDMin: 163 12:24:52 -991.765988 0.0449 MDMin: 164 12:24:53 -991.765762 0.0450 MDMin: 165 12:24:53 -991.765493 0.0450 MDMin: 166 12:24:53 -991.765305 0.0451 MDMin: 167 12:24:53 -991.765220 0.0451 MDMin: 168 12:24:53 -991.765085 0.0452 MDMin: 169 12:24:53 -991.764909 0.0441 MDMin: 170 12:24:54 -991.764753 0.0417 MDMin: 171 12:24:54 -991.764693 0.0412 MDMin: 172 12:24:55 -991.764646 0.0407 MDMin: 173 12:24:56 -991.764571 0.0399 MDMin: 174 12:24:57 -991.764485 0.0389 MDMin: 175 12:24:58 -991.764426 0.0381 MDMin: 176 12:24:59 -991.764407 0.0377 MDMin: 177 12:24:59 -991.764387 0.0373 MDMin: 178 12:25:01 -991.764364 0.0366 MDMin: 179 12:25:02 -991.764352 0.0359 MDMin: 180 12:25:03 -991.764352 0.0354 MDMin: 181 12:25:04 -991.764354 0.0351 MDMin: 182 12:25:05 -991.764363 0.0346 MDMin: 183 12:25:06 -991.764386 0.0339 MDMin: 184 12:25:06 -991.764421 0.0331 MDMin: 185 12:25:07 -991.764444 0.0328 MDMin: 186 12:25:08 -991.764464 0.0325 MDMin: 187 12:25:09 -991.764502 0.0335 MDMin: 188 12:25:10 -991.764562 0.0355 MDMin: 189 12:25:11 -991.764628 0.0379 MDMin: 190 12:25:12 -991.764667 0.0394 MDMin: 191 12:25:13 -991.764703 0.0408 MDMin: 192 12:25:15 -991.764762 0.0433 MDMin: 193 12:25:16 -991.764844 0.0469 MDMin: 194 12:25:17 -991.764924 0.0508 MDMin: 195 12:25:18 -991.764975 0.0533 MDMin: 196 12:25:19 -991.765028 0.0561 MDMin: 197 12:25:20 -991.765105 0.0608 MDMin: 198 12:25:20 -991.765198 0.0683 MDMin: 199 12:25:21 -991.765281 0.0753 MDMin: 200 12:25:22 -991.765343 0.0806 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.894449 Iterations: 14 Function evaluations: 28 Formation Energy: 3.086631536564937 Migration Energy: 0.6048744832202146 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:25:33 -2360.650355 2.2224 MDMin: 1 12:25:34 -2361.073733 1.7777 MDMin: 2 12:25:36 -2361.890332 0.8822 MDMin: 3 12:25:36 -2362.235944 0.3613 MDMin: 4 12:25:37 -2362.332412 0.5080 MDMin: 5 12:25:37 -2362.363978 0.3163 MDMin: 6 12:25:38 -2362.378874 0.1640 MDMin: 7 12:25:38 -2362.395689 0.1920 MDMin: 8 12:25:38 -2362.413182 0.2750 MDMin: 9 12:25:39 -2362.421101 0.3430 MDMin: 10 12:25:39 -2362.423223 0.1348 MDMin: 11 12:25:39 -2362.429370 0.1403 MDMin: 12 12:25:39 -2362.434021 0.1522 MDMin: 13 12:25:40 -2362.436519 0.1613 MDMin: 14 12:25:40 -2362.439237 0.1738 MDMin: 15 12:25:41 -2362.442364 0.1389 MDMin: 16 12:25:41 -2362.444793 0.1186 MDMin: 17 12:25:41 -2362.446113 0.1067 MDMin: 18 12:25:42 -2362.447669 0.0918 MDMin: 19 12:25:42 -2362.449552 0.0722 MDMin: 20 12:25:42 -2362.451018 0.0957 MDMin: 21 12:25:43 -2362.451784 0.0623 MDMin: 22 12:25:43 -2362.452760 0.0599 MDMin: 23 12:25:43 -2362.453987 0.0552 MDMin: 24 12:25:44 -2362.454957 0.0841 MDMin: 25 12:25:44 -2362.455408 0.0491 MDMin: 26 12:25:45 -2362.456026 0.0462 MDMin: 27 12:25:45 -2362.456844 0.0426 MDMin: 28 12:25:45 -2362.457518 0.0687 MDMin: 29 12:25:46 -2362.457796 0.0385 MDMin: 30 12:25:46 -2362.458179 0.0370 MDMin: 31 12:25:47 -2362.458708 0.0348 MDMin: 32 12:25:48 -2362.459184 0.0528 MDMin: 33 12:25:49 -2362.459382 0.0324 MDMin: 34 12:25:51 -2362.459599 0.0316 MDMin: 35 12:25:53 -2362.459919 0.0306 MDMin: 36 12:25:55 -2362.460263 0.0355 MDMin: 37 12:25:57 -2362.460448 0.0316 MDMin: 38 12:25:58 -2362.460558 0.0288 MDMin: 39 12:26:00 -2362.460765 0.0282 MDMin: 40 12:26:02 -2362.461058 0.0275 MDMin: 41 12:26:03 -2362.461349 0.0425 MDMin: 42 12:26:04 -2362.461445 0.0267 MDMin: 43 12:26:05 -2362.461520 0.0265 MDMin: 44 12:26:05 -2362.461669 0.0262 MDMin: 45 12:26:06 -2362.461887 0.0258 MDMin: 46 12:26:07 -2362.462131 0.0294 MDMin: 47 12:26:09 -2362.462235 0.0301 MDMin: 48 12:26:10 -2362.462268 0.0298 MDMin: 49 12:26:12 -2362.462377 0.0319 MDMin: 50 12:26:12 -2362.462497 0.0348 MDMin: 51 12:26:12 -2362.462596 0.0377 MDMin: 52 12:26:13 -2362.462674 0.0404 MDMin: 53 12:26:14 -2362.462768 0.0442 MDMin: 54 12:26:14 -2362.462882 0.0407 MDMin: 55 12:26:16 -2362.462992 0.0386 MDMin: 56 12:26:17 -2362.463072 0.0375 MDMin: 57 12:26:17 -2362.463155 0.0368 MDMin: 58 12:26:18 -2362.463263 0.0363 MDMin: 59 12:26:19 -2362.463382 0.0360 MDMin: 60 12:26:19 -2362.463479 0.0360 MDMin: 61 12:26:19 -2362.463561 0.0361 MDMin: 62 12:26:20 -2362.463666 0.0364 MDMin: 63 12:26:20 -2362.463795 0.0368 MDMin: 64 12:26:21 -2362.463919 0.0373 MDMin: 65 12:26:21 -2362.464014 0.0377 MDMin: 66 12:26:21 -2362.464120 0.0382 MDMin: 67 12:26:22 -2362.464256 0.0413 MDMin: 68 12:26:22 -2362.464388 0.0449 MDMin: 69 12:26:22 -2362.464479 0.0479 MDMin: 70 12:26:23 -2362.464550 0.0505 MDMin: 71 12:26:23 -2362.464630 0.0537 MDMin: 72 12:26:23 -2362.464713 0.0574 MDMin: 73 12:26:24 -2362.464780 0.0607 MDMin: 74 12:26:24 -2362.464828 0.0630 MDMin: 75 12:26:25 -2362.464877 0.0654 MDMin: 76 12:26:25 -2362.464932 0.0681 MDMin: 77 12:26:25 -2362.464983 0.0703 MDMin: 78 12:26:26 -2362.465021 0.0721 MDMin: 79 12:26:26 -2362.465054 0.0740 MDMin: 80 12:26:27 -2362.465093 0.0766 MDMin: 81 12:26:28 -2362.465133 0.0801 MDMin: 82 12:26:29 -2362.465166 0.0836 MDMin: 83 12:26:30 -2362.465192 0.0870 MDMin: 84 12:26:30 -2362.465220 0.0915 MDMin: 85 12:26:30 -2362.465253 0.0982 MDMin: 86 12:26:31 -2362.465283 0.1058 MDMin: 87 12:26:31 -2362.465306 0.1116 MDMin: 88 12:26:31 -2362.465328 0.1169 MDMin: 89 12:26:32 -2362.465354 0.1225 MDMin: 90 12:26:32 -2362.465381 0.1274 MDMin: 91 12:26:33 -2362.465403 0.1305 MDMin: 92 12:26:33 -2362.465422 0.1326 MDMin: 93 12:26:33 -2362.465443 0.1344 MDMin: 94 12:26:34 -2362.465467 0.1358 MDMin: 95 12:26:34 -2362.465489 0.1364 MDMin: 96 12:26:34 -2362.465507 0.1365 MDMin: 97 12:26:35 -2362.465525 0.1366 MDMin: 98 12:26:35 -2362.465547 0.1369 MDMin: 99 12:26:35 -2362.465569 0.1375 MDMin: 100 12:26:36 -2362.465587 0.1384 MDMin: 101 12:26:36 -2362.465603 0.1395 MDMin: 102 12:26:37 -2362.465623 0.1411 MDMin: 103 12:26:38 -2362.465644 0.1429 MDMin: 104 12:26:39 -2362.465663 0.1443 MDMin: 105 12:26:40 -2362.465679 0.1453 MDMin: 106 12:26:41 -2362.465697 0.1461 MDMin: 107 12:26:43 -2362.465717 0.1465 MDMin: 108 12:26:44 -2362.465737 0.1465 MDMin: 109 12:26:46 -2362.465754 0.1461 MDMin: 110 12:26:46 -2362.465770 0.1450 MDMin: 111 12:26:47 -2362.465789 0.1424 MDMin: 112 12:26:48 -2362.465809 0.1390 MDMin: 113 12:26:50 -2362.465827 0.1356 MDMin: 114 12:26:51 -2362.465842 0.1322 MDMin: 115 12:26:52 -2362.465860 0.1278 MDMin: 116 12:26:54 -2362.465880 0.1224 MDMin: 117 12:26:55 -2362.465899 0.1169 MDMin: 118 12:26:56 -2362.465914 0.1122 MDMin: 119 12:26:58 -2362.465931 0.1070 MDMin: 120 12:26:59 -2362.465951 0.1008 MDMin: 121 12:27:01 -2362.465970 0.0952 MDMin: 122 12:27:02 -2362.465987 0.0910 MDMin: 123 12:27:04 -2362.466003 0.0870 MDMin: 124 12:27:05 -2362.466022 0.0825 MDMin: 125 12:27:07 -2362.466042 0.0778 MDMin: 126 12:27:09 -2362.466060 0.0740 MDMin: 127 12:27:11 -2362.466075 0.0708 MDMin: 128 12:27:13 -2362.466093 0.0672 MDMin: 129 12:27:15 -2362.466114 0.0631 MDMin: 130 12:27:17 -2362.466134 0.0596 MDMin: 131 12:27:19 -2362.466149 0.0569 MDMin: 132 12:27:22 -2362.466166 0.0540 MDMin: 133 12:27:24 -2362.466187 0.0505 MDMin: 134 12:27:26 -2362.466208 0.0473 MDMin: 135 12:27:29 -2362.466224 0.0449 MDMin: 136 12:27:32 -2362.466240 0.0426 MDMin: 137 12:27:33 -2362.466260 0.0398 MDMin: 138 12:27:35 -2362.466282 0.0369 MDMin: 139 12:27:37 -2362.466300 0.0346 MDMin: 140 12:27:40 -2362.466315 0.0328 MDMin: 141 12:27:42 -2362.466334 0.0320 MDMin: 142 12:27:44 -2362.466357 0.0311 MDMin: 143 12:27:46 -2362.466377 0.0303 MDMin: 144 12:27:48 -2362.466392 0.0297 MDMin: 145 12:27:48 -2362.466410 0.0290 MDMin: 146 12:27:48 -2362.466432 0.0282 MDMin: 147 12:27:49 -2362.466454 0.0274 MDMin: 148 12:27:49 -2362.466471 0.0268 MDMin: 149 12:27:49 -2362.466059 0.1033 MDMin: 150 12:27:50 -2362.465757 0.0870 MDMin: 151 12:27:50 -2362.465181 0.0627 MDMin: 152 12:27:50 -2362.464399 0.0571 MDMin: 153 12:27:51 -2362.463849 0.0773 MDMin: 154 12:27:51 -2362.463740 0.0542 MDMin: 155 12:27:51 -2362.463384 0.0537 MDMin: 156 12:27:52 -2362.463140 0.0532 MDMin: 157 12:27:52 -2362.462956 0.0528 MDMin: 158 12:27:52 -2362.462723 0.0522 MDMin: 159 12:27:53 -2362.462458 0.0514 MDMin: 160 12:27:53 -2362.462257 0.0508 MDMin: 161 12:27:53 -2362.462138 0.0503 MDMin: 162 12:27:53 -2362.461995 0.0498 MDMin: 163 12:27:54 -2362.461821 0.0490 MDMin: 164 12:27:56 -2362.461671 0.0482 MDMin: 165 12:27:57 -2362.461587 0.0477 MDMin: 166 12:27:58 -2362.461511 0.0472 MDMin: 167 12:28:00 -2362.461415 0.0465 MDMin: 168 12:28:02 -2362.461320 0.0457 MDMin: 169 12:28:05 -2362.461260 0.0451 MDMin: 170 12:28:05 -2362.461224 0.0447 MDMin: 171 12:28:07 -2362.461181 0.0441 MDMin: 172 12:28:08 -2362.461136 0.0433 MDMin: 173 12:28:10 -2362.461107 0.0426 MDMin: 174 12:28:12 -2362.461095 0.0421 MDMin: 175 12:28:15 -2362.461088 0.0416 MDMin: 176 12:28:18 -2362.461084 0.0420 MDMin: 177 12:28:20 -2362.461092 0.0432 MDMin: 178 12:28:22 -2362.461104 0.0441 MDMin: 179 12:28:23 -2362.461118 0.0449 MDMin: 180 12:28:25 -2362.461141 0.0460 MDMin: 181 12:28:26 -2362.461180 0.0477 MDMin: 182 12:28:27 -2362.461224 0.0522 MDMin: 183 12:28:28 -2362.461259 0.0556 MDMin: 184 12:28:30 -2362.461297 0.0592 MDMin: 185 12:28:33 -2362.461354 0.0644 MDMin: 186 12:28:37 -2362.461425 0.0707 MDMin: 187 12:28:39 -2362.461490 0.0762 MDMin: 188 12:28:40 -2362.461542 0.0806 MDMin: 189 12:28:41 -2362.461609 0.0859 MDMin: 190 12:28:42 -2362.461697 0.0925 MDMin: 191 12:28:44 -2362.461791 0.0987 MDMin: 192 12:28:46 -2362.461867 0.1032 MDMin: 193 12:28:48 -2362.461941 0.1077 MDMin: 194 12:28:50 -2362.462038 0.1144 MDMin: 195 12:28:52 -2362.462154 0.1238 MDMin: 196 12:28:54 -2362.462263 0.1343 MDMin: 197 12:28:56 -2362.462354 0.1448 MDMin: 198 12:28:58 -2362.462460 0.1592 MDMin: 199 12:28:58 -2362.462592 0.1789 MDMin: 200 12:29:00 -2362.462736 0.1982 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.494003 Iterations: 17 Function evaluations: 34 Formation Energy: 3.0866131370157746 Migration Energy: 0.672513424607132 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:29:22 -4620.398990 2.2224 MDMin: 1 12:29:28 -4620.822376 1.7777 MDMin: 2 12:29:33 -4621.639008 0.8822 MDMin: 3 12:29:38 -4621.984699 0.3614 MDMin: 4 12:29:43 -4622.081220 0.5080 MDMin: 5 12:29:47 -4622.112791 0.3160 MDMin: 6 12:29:52 -4622.127696 0.1640 MDMin: 7 12:29:55 -4622.144633 0.1919 MDMin: 8 12:29:56 -4622.162493 0.2734 MDMin: 9 12:30:00 -4622.170948 0.3553 MDMin: 10 12:30:04 -4622.173282 0.1328 MDMin: 11 12:30:09 -4622.179892 0.1406 MDMin: 12 12:30:12 -4622.185334 0.1641 MDMin: 13 12:30:15 -4622.188169 0.1636 MDMin: 14 12:30:19 -4622.190934 0.1714 MDMin: 15 12:30:23 -4622.194329 0.1383 MDMin: 16 12:30:27 -4622.197348 0.1161 MDMin: 17 12:30:30 -4622.199038 0.1031 MDMin: 18 12:30:31 -4622.200628 0.0906 MDMin: 19 12:30:34 -4622.202690 0.0733 MDMin: 20 12:30:38 -4622.204679 0.0962 MDMin: 21 12:30:42 -4622.205849 0.0652 MDMin: 22 12:30:47 -4622.206814 0.0607 MDMin: 23 12:30:50 -4622.208145 0.0562 MDMin: 24 12:30:52 -4622.209593 0.0793 MDMin: 25 12:30:56 -4622.210501 0.0714 MDMin: 26 12:30:59 -4622.211055 0.0439 MDMin: 27 12:31:00 -4622.211937 0.0413 MDMin: 28 12:31:04 -4622.213071 0.0519 MDMin: 29 12:31:09 -4622.213923 0.0836 MDMin: 30 12:31:12 -4622.214240 0.0348 MDMin: 31 12:31:15 -4622.214833 0.0334 MDMin: 32 12:31:19 -4622.215684 0.0314 MDMin: 33 12:31:23 -4622.216556 0.0678 MDMin: 34 12:31:26 -4622.216862 0.0438 MDMin: 35 12:31:28 -4622.217002 0.0289 MDMin: 36 12:31:29 -4622.217380 0.0284 MDMin: 37 12:31:32 -4622.217894 0.0276 MDMin: 38 12:31:35 -4622.218340 0.0563 MDMin: 39 12:31:38 -4622.218489 0.0270 MDMin: 40 12:31:42 -4622.218721 0.0268 MDMin: 41 12:31:45 -4622.219065 0.0265 MDMin: 42 12:31:49 -4622.219424 0.0401 MDMin: 43 12:31:51 -4622.219585 0.0262 MDMin: 44 12:31:53 -4622.219690 0.0262 MDMin: 45 12:31:57 -4622.219901 0.0265 MDMin: 46 12:32:00 -4622.220212 0.0290 MDMin: 47 12:32:03 -4622.220573 0.0331 MDMin: 48 12:32:06 -4622.220749 0.0415 MDMin: 49 12:32:10 -4622.220797 0.0368 MDMin: 50 12:32:14 -4622.220960 0.0403 MDMin: 51 12:32:18 -4622.221115 0.0444 MDMin: 52 12:32:20 -4622.221250 0.0410 MDMin: 53 12:32:21 -4622.221384 0.0390 MDMin: 54 12:32:25 -4622.221532 0.0375 MDMin: 55 12:32:27 -4622.221683 0.0367 MDMin: 56 12:32:29 -4622.221821 0.0363 MDMin: 57 12:32:31 -4622.221952 0.0362 MDMin: 58 12:32:33 -4622.222097 0.0362 MDMin: 59 12:32:35 -4622.222255 0.0365 MDMin: 60 12:32:37 -4622.222406 0.0369 MDMin: 61 12:32:40 -4622.222545 0.0374 MDMin: 62 12:32:43 -4622.222696 0.0381 MDMin: 63 12:32:46 -4622.222860 0.0389 MDMin: 64 12:32:48 -4622.223002 0.0397 MDMin: 65 12:32:50 -4622.223114 0.0422 MDMin: 66 12:32:53 -4622.223212 0.0456 MDMin: 67 12:32:55 -4622.223311 0.0495 MDMin: 68 12:32:57 -4622.223403 0.0538 MDMin: 69 12:33:00 -4622.223479 0.0578 MDMin: 70 12:33:02 -4622.223544 0.0616 MDMin: 71 12:33:04 -4622.223607 0.0655 MDMin: 72 12:33:07 -4622.223669 0.0697 MDMin: 73 12:33:09 -4622.223725 0.0734 MDMin: 74 12:33:11 -4622.223771 0.0764 MDMin: 75 12:33:13 -4622.223815 0.0789 MDMin: 76 12:33:15 -4622.223859 0.0813 MDMin: 77 12:33:17 -4622.223900 0.0841 MDMin: 78 12:33:20 -4622.223936 0.0870 MDMin: 79 12:33:22 -4622.223968 0.0903 MDMin: 80 12:33:25 -4622.224001 0.0944 MDMin: 81 12:33:27 -4622.224034 0.0997 MDMin: 82 12:33:30 -4622.224064 0.1058 MDMin: 83 12:33:32 -4622.224090 0.1128 MDMin: 84 12:33:34 -4622.224116 0.1205 MDMin: 85 12:33:36 -4622.224143 0.1281 MDMin: 86 12:33:38 -4622.224168 0.1347 MDMin: 87 12:33:40 -4622.224191 0.1396 MDMin: 88 12:33:42 -4622.224212 0.1432 MDMin: 89 12:33:44 -4622.224234 0.1459 MDMin: 90 12:33:45 -4622.224256 0.1480 MDMin: 91 12:33:48 -4622.224277 0.1490 MDMin: 92 12:33:49 -4622.224295 0.1493 MDMin: 93 12:33:51 -4622.224314 0.1490 MDMin: 94 12:33:53 -4622.224334 0.1487 MDMin: 95 12:33:55 -4622.224354 0.1486 MDMin: 96 12:33:57 -4622.224371 0.1489 MDMin: 97 12:33:59 -4622.224389 0.1494 MDMin: 98 12:34:01 -4622.224407 0.1504 MDMin: 99 12:34:03 -4622.224425 0.1515 MDMin: 100 12:34:05 -4622.224443 0.1522 MDMin: 101 12:34:06 -4622.224459 0.1525 MDMin: 102 12:34:08 -4622.224476 0.1524 MDMin: 103 12:34:10 -4622.224494 0.1517 MDMin: 104 12:34:12 -4622.224511 0.1505 MDMin: 105 12:34:13 -4622.224527 0.1489 MDMin: 106 12:34:14 -4622.224543 0.1467 MDMin: 107 12:34:16 -4622.224560 0.1428 MDMin: 108 12:34:18 -4622.224577 0.1383 MDMin: 109 12:34:20 -4622.224593 0.1336 MDMin: 110 12:34:21 -4622.224608 0.1288 MDMin: 111 12:34:22 -4622.224624 0.1232 MDMin: 112 12:34:24 -4622.224642 0.1171 MDMin: 113 12:34:25 -4622.224658 0.1111 MDMin: 114 12:34:27 -4622.224673 0.1055 MDMin: 115 12:34:28 -4622.224689 0.0995 MDMin: 116 12:34:30 -4622.224706 0.0936 MDMin: 117 12:34:32 -4622.224722 0.0883 MDMin: 118 12:34:34 -4622.224738 0.0839 MDMin: 119 12:34:36 -4622.224753 0.0796 MDMin: 120 12:34:38 -4622.224770 0.0752 MDMin: 121 12:34:40 -4622.224787 0.0709 MDMin: 122 12:34:41 -4622.224803 0.0673 MDMin: 123 12:34:42 -4622.224818 0.0640 MDMin: 124 12:34:43 -4622.224835 0.0604 MDMin: 125 12:34:45 -4622.224852 0.0569 MDMin: 126 12:34:46 -4622.224868 0.0539 MDMin: 127 12:34:47 -4622.224883 0.0513 MDMin: 128 12:34:49 -4622.224900 0.0485 MDMin: 129 12:34:50 -4622.224918 0.0456 MDMin: 130 12:34:51 -4622.224935 0.0430 MDMin: 131 12:34:52 -4622.224950 0.0409 MDMin: 132 12:34:53 -4622.224966 0.0387 MDMin: 133 12:34:54 -4622.224984 0.0363 MDMin: 134 12:34:54 -4622.225002 0.0342 MDMin: 135 12:34:55 -4622.225017 0.0325 MDMin: 136 12:34:55 -4622.225033 0.0318 MDMin: 137 12:34:56 -4622.225051 0.0311 MDMin: 138 12:34:56 -4622.225070 0.0303 MDMin: 139 12:34:57 -4622.225086 0.0297 MDMin: 140 12:34:57 -4622.225101 0.0291 MDMin: 141 12:34:58 -4622.225119 0.0285 MDMin: 142 12:34:59 -4622.225138 0.0278 MDMin: 143 12:34:59 -4622.225156 0.0272 MDMin: 144 12:35:00 -4622.225171 0.0267 MDMin: 145 12:35:00 -4622.225110 0.1040 MDMin: 146 12:35:01 -4622.224760 0.0887 MDMin: 147 12:35:02 -4622.224075 0.0650 MDMin: 148 12:35:03 -4622.223117 0.0586 MDMin: 149 12:35:04 -4622.222336 0.0824 MDMin: 150 12:35:05 -4622.222187 0.0526 MDMin: 151 12:35:07 -4622.221747 0.0522 MDMin: 152 12:35:08 -4622.221332 0.0516 MDMin: 153 12:35:09 -4622.221112 0.0513 MDMin: 154 12:35:10 -4622.220932 0.0509 MDMin: 155 12:35:11 -4622.220674 0.0504 MDMin: 156 12:35:12 -4622.220378 0.0497 MDMin: 157 12:35:13 -4622.220167 0.0490 MDMin: 158 12:35:14 -4622.220065 0.0487 MDMin: 159 12:35:16 -4622.219926 0.0481 MDMin: 160 12:35:17 -4622.219751 0.0474 MDMin: 161 12:35:18 -4622.219600 0.0466 MDMin: 162 12:35:19 -4622.219528 0.0461 MDMin: 163 12:35:20 -4622.219473 0.0457 MDMin: 164 12:35:21 -4622.219397 0.0451 MDMin: 165 12:35:22 -4622.219318 0.0443 MDMin: 166 12:35:23 -4622.219269 0.0444 MDMin: 167 12:35:25 -4622.219249 0.0452 MDMin: 168 12:35:25 -4622.219230 0.0463 MDMin: 169 12:35:27 -4622.219213 0.0480 MDMin: 170 12:35:28 -4622.219210 0.0501 MDMin: 171 12:35:29 -4622.219216 0.0516 MDMin: 172 12:35:29 -4622.219226 0.0528 MDMin: 173 12:35:30 -4622.219245 0.0546 MDMin: 174 12:35:31 -4622.219281 0.0571 MDMin: 175 12:35:31 -4622.219325 0.0596 MDMin: 176 12:35:33 -4622.219357 0.0631 MDMin: 177 12:35:33 -4622.219394 0.0679 MDMin: 178 12:35:34 -4622.219450 0.0752 MDMin: 179 12:35:36 -4622.219523 0.0843 MDMin: 180 12:35:37 -4622.219591 0.0923 MDMin: 181 12:35:38 -4622.219643 0.0982 MDMin: 182 12:35:39 -4622.219708 0.1051 MDMin: 183 12:35:41 -4622.219798 0.1136 MDMin: 184 12:35:42 -4622.219896 0.1214 MDMin: 185 12:35:43 -4622.219974 0.1272 MDMin: 186 12:35:44 -4622.220046 0.1332 MDMin: 187 12:35:46 -4622.220143 0.1425 MDMin: 188 12:35:47 -4622.220263 0.1566 MDMin: 189 12:35:48 -4622.220378 0.1736 MDMin: 190 12:35:49 -4622.220470 0.1894 MDMin: 191 12:35:50 -4622.220573 0.2056 MDMin: 192 12:35:51 -4622.220705 0.2224 MDMin: 193 12:35:52 -4622.220850 0.2348 MDMin: 194 12:35:53 -4622.220976 0.2402 MDMin: 195 12:35:54 -4622.221089 0.2417 MDMin: 196 12:35:56 -4622.221228 0.2407 MDMin: 197 12:35:57 -4622.221398 0.2369 MDMin: 198 12:35:59 -4622.221564 0.2319 MDMin: 199 12:36:00 -4622.221701 0.2265 MDMin: 200 12:36:02 -4622.221856 0.2190 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4622.358874 Iterations: 14 Function evaluations: 28 Formation Energy: 3.086610903015753 Migration Energy: 0.556229763268675 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.6048744832202146, 3.086631536564937] [4, 0.672513424607132, 3.0866131370157746] [5, 0.556229763268675, 3.086610903015753] [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: [0.6048744832202146, 0.672513424607132] Fitting Results: (array([ 0.72187157, -3.15892137]), 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: [0.672513424607132, 0.556229763268675] Fitting Results: (array([ 0.43422723, 15.25031624]), 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: [0.6048744832202146, 0.672513424607132, 0.556229763268675] Fitting Results: (array([0.59855279, 0.62575051]), array([0.0066436]), 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: [3.086631536564937, 3.0866131370157746] Fitting Results: (array([3.08659971e+00, 8.59308674e-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: [3.0866131370157746, 3.086610903015753] Fitting Results: (array([3.08660856e+00, 2.92983609e-04]), 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: [3.086631536564937, 3.0866131370157746, 3.086610903015753] Fitting Results: (array([3.08660350e+00, 7.42880466e-04]), array([6.28728613e-12]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.43422723333980173, 0.1643255568948946] Vacancy Formation Energy: [3.0866085591468764, 5.055162174638639e-06] 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" 0.43422723333980173 "source-unit" "eV" "source-std-uncert-value" 0.1643255568948946 } "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" 5.431141227483749 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141227483749 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141227483749 "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" 3.0866085591468764 "source-unit" "eV" "source-std-uncert-value" 5.055162174638639e-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" 5.431141227483749 "source-unit" "angstrom" } "host-b" { "source-value" 5.431141227483749 "source-unit" "angstrom" } "host-c" { "source-value" 5.431141227483749 "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" -37.04505877510464 "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" 5.431141227483749 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.431141227483749 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.431141227483749 "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" ] } } ]