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: K LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 bcc [4.4687884375453] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:58:30 -1087.660571 3.3569 MDMin: 1 15:58:30 -1088.620550 1.3021 MDMin: 2 15:58:31 -1089.041930 0.8286 MDMin: 3 15:58:31 -1089.196358 0.3482 MDMin: 4 15:58:32 -1089.317226 0.3291 MDMin: 5 15:58:34 -1089.387448 0.2880 MDMin: 6 15:58:34 -1089.430214 0.1842 MDMin: 7 15:58:35 -1089.455792 0.1492 MDMin: 8 15:58:36 -1089.481179 0.1474 MDMin: 9 15:58:36 -1089.498472 0.1947 MDMin: 10 15:58:38 -1089.510757 0.1020 MDMin: 11 15:58:38 -1089.518897 0.0999 MDMin: 12 15:58:39 -1089.527851 0.0944 MDMin: 13 15:58:40 -1089.533545 0.1251 MDMin: 14 15:58:41 -1089.538607 0.0896 MDMin: 15 15:58:41 -1089.541917 0.0890 MDMin: 16 15:58:42 -1089.545135 0.0869 MDMin: 17 15:58:43 -1089.547321 0.0936 MDMin: 18 15:58:43 -1089.548333 0.1313 MDMin: 19 15:58:44 -1089.551508 0.0837 MDMin: 20 15:58:45 -1089.552817 0.0834 MDMin: 21 15:58:46 -1089.553921 0.0920 MDMin: 22 15:58:46 -1089.554101 0.1942 MDMin: 23 15:58:47 -1089.555649 0.0889 MDMin: 24 15:58:48 -1089.556123 0.0912 MDMin: 25 15:58:50 -1089.556696 0.1140 MDMin: 26 15:58:51 -1089.557086 0.1842 MDMin: 27 15:58:52 -1089.557279 0.1011 MDMin: 28 15:58:52 -1089.557499 0.1042 MDMin: 29 15:58:53 -1089.557752 0.1191 MDMin: 30 15:58:54 -1089.557957 0.1772 MDMin: 31 15:58:55 -1089.558077 0.1142 MDMin: 32 15:58:56 -1089.558187 0.1164 MDMin: 33 15:58:57 -1089.558309 0.1188 MDMin: 34 15:58:58 -1089.558437 0.1642 MDMin: 35 15:58:59 -1089.558510 0.1251 MDMin: 36 15:59:00 -1089.558563 0.1360 MDMin: 37 15:59:01 -1089.558643 0.1546 MDMin: 38 15:59:03 -1089.558707 0.1748 MDMin: 39 15:59:03 -1089.558754 0.1848 MDMin: 40 15:59:05 -1089.558789 0.1944 MDMin: 41 15:59:06 -1089.558826 0.2004 MDMin: 42 15:59:07 -1089.558875 0.2067 MDMin: 43 15:59:09 -1089.558900 0.2009 MDMin: 44 15:59:10 -1089.558920 0.2015 MDMin: 45 15:59:11 -1089.558947 0.1903 MDMin: 46 15:59:12 -1089.558973 0.1817 MDMin: 47 15:59:13 -1089.558993 0.1643 MDMin: 48 15:59:14 -1089.559006 0.1620 MDMin: 49 15:59:16 -1089.559021 0.1441 MDMin: 50 15:59:17 -1089.559047 0.1305 MDMin: 51 15:59:19 -1089.559058 0.1090 MDMin: 52 15:59:20 -1089.559066 0.1108 MDMin: 53 15:59:22 -1089.559079 0.0969 MDMin: 54 15:59:22 -1089.559096 0.0852 MDMin: 55 15:59:24 -1089.559115 0.1527 MDMin: 56 15:59:25 -1089.559125 0.0776 MDMin: 57 15:59:26 -1089.559129 0.0612 MDMin: 58 15:59:28 -1089.559136 0.0585 MDMin: 59 15:59:29 -1089.559149 0.0476 MDMin: 60 15:59:30 -1089.559159 0.1441 MDMin: 61 15:59:31 -1089.559169 0.2626 MDMin: 62 15:59:32 -1089.559179 0.0646 MDMin: 63 15:59:33 -1089.559185 0.0717 MDMin: 64 15:59:34 -1089.559194 0.0842 MDMin: 65 15:59:36 -1089.559198 0.1567 MDMin: 66 15:59:37 -1089.559191 0.4436 MDMin: 67 15:59:38 -1089.559218 0.1266 MDMin: 68 15:59:39 -1089.559221 0.1356 MDMin: 69 15:59:40 -1089.559226 0.1502 MDMin: 70 15:59:41 -1089.559232 0.3241 MDMin: 71 15:59:42 -1089.559236 0.2600 MDMin: 72 15:59:44 -1089.559238 0.2180 MDMin: 73 15:59:45 -1089.559242 0.2481 MDMin: 74 15:59:46 -1089.559247 0.2856 MDMin: 75 15:59:47 -1089.559251 0.3243 MDMin: 76 15:59:49 -1089.559254 0.3168 MDMin: 77 15:59:49 -1089.559257 0.3265 MDMin: 78 15:59:50 -1089.559261 0.3387 MDMin: 79 15:59:51 -1089.559266 0.3232 MDMin: 80 15:59:53 -1089.559268 0.3313 MDMin: 81 15:59:54 -1089.559271 0.3187 MDMin: 82 15:59:55 -1089.559276 0.3151 MDMin: 83 15:59:57 -1089.559279 0.2741 MDMin: 84 15:59:58 -1089.559282 0.2806 MDMin: 85 15:59:59 -1089.559285 0.2514 MDMin: 86 16:00:01 -1089.559289 0.2294 MDMin: 87 16:00:02 -1089.559294 0.1920 MDMin: 88 16:00:03 -1089.559295 0.1863 MDMin: 89 16:00:05 -1089.559299 0.1613 MDMin: 90 16:00:06 -1089.559305 0.1149 MDMin: 91 16:00:07 -1089.559313 0.2282 MDMin: 92 16:00:09 -1089.559316 0.0795 MDMin: 93 16:00:10 -1089.559320 0.0638 MDMin: 94 16:00:11 -1089.559326 0.1220 MDMin: 95 16:00:12 -1089.559330 0.0435 MDMin: 96 16:00:14 -1089.559333 0.0440 MDMin: 97 16:00:15 -1089.559336 0.0343 MDMin: 98 16:00:17 -1089.559342 0.0573 MDMin: 99 16:00:18 -1089.559347 0.0589 MDMin: 100 16:00:19 -1089.559349 0.0310 MDMin: 101 16:00:20 -1089.559354 0.0326 MDMin: 102 16:00:22 -1089.559360 0.0356 MDMin: 103 16:00:23 -1089.559368 0.0814 MDMin: 104 16:00:24 -1089.559371 0.0361 MDMin: 105 16:00:25 -1089.559374 0.0365 MDMin: 106 16:00:26 -1089.559384 0.0369 MDMin: 107 16:00:28 -1089.559386 0.0497 MDMin: 108 16:00:29 -1089.559396 0.0878 MDMin: 109 16:00:30 -1089.559409 0.0365 MDMin: 110 16:00:31 -1089.559418 0.0358 MDMin: 111 16:00:32 -1089.559424 0.0485 MDMin: 112 16:00:33 -1089.559431 0.0354 MDMin: 113 16:00:34 -1089.559437 0.0346 MDMin: 114 16:00:35 -1089.559447 0.0347 MDMin: 115 16:00:36 -1089.559455 0.0431 MDMin: 116 16:00:37 -1089.559460 0.0339 MDMin: 117 16:00:39 -1089.559469 0.0328 MDMin: 118 16:00:41 -1089.559480 0.0328 MDMin: 119 16:00:41 -1089.559489 0.0603 MDMin: 120 16:00:43 -1089.559497 0.0322 MDMin: 121 16:00:44 -1089.559506 0.0311 MDMin: 122 16:00:46 -1089.559525 0.0350 MDMin: 123 16:00:47 -1089.559539 0.0661 MDMin: 124 16:00:48 -1089.559547 0.0304 MDMin: 125 16:00:48 -1089.559559 0.0296 MDMin: 126 16:00:49 -1089.559578 0.0338 MDMin: 127 16:00:49 -1089.559603 0.0668 MDMin: 128 16:00:51 -1089.559615 0.0288 MDMin: 129 16:00:52 -1089.559631 0.0281 MDMin: 130 16:00:53 -1089.559656 0.0319 MDMin: 131 16:00:54 -1089.559683 0.0656 MDMin: 132 16:00:55 -1089.559700 0.0271 MDMin: 133 16:00:56 -1089.559720 0.0266 MDMin: 134 16:00:57 -1089.559754 0.0299 MDMin: 135 16:00:59 -1089.559792 0.0645 MDMin: 136 16:00:59 -1089.559816 0.0316 MDMin: 137 16:01:00 -1089.559842 0.0260 MDMin: 138 16:01:01 -1089.559885 0.0273 MDMin: 139 16:01:01 -1089.559940 0.0644 MDMin: 140 16:01:02 -1089.559977 0.0435 MDMin: 141 16:01:04 -1089.560008 0.0243 MDMin: 142 16:01:05 -1089.560065 0.0245 MDMin: 143 16:01:06 -1089.560147 0.0646 MDMin: 144 16:01:07 -1089.560206 0.0620 MDMin: 145 16:01:08 -1089.560244 0.0244 MDMin: 146 16:01:09 -1089.560321 0.0260 MDMin: 147 16:01:11 -1089.560446 0.0626 MDMin: 148 16:01:12 -1089.560547 0.0903 MDMin: 149 16:01:13 -1089.560596 0.0269 MDMin: 150 16:01:15 -1089.560698 0.0281 MDMin: 151 16:01:16 -1089.560875 0.0613 MDMin: 152 16:01:17 -1089.561035 0.1126 MDMin: 153 16:01:19 -1089.561107 0.0328 MDMin: 154 16:01:20 -1089.561220 0.0306 MDMin: 155 16:01:21 -1089.561428 0.0625 MDMin: 156 16:01:22 -1089.561637 0.1145 MDMin: 157 16:01:24 -1089.561746 0.0568 MDMin: 158 16:01:25 -1089.561866 0.0332 MDMin: 159 16:01:27 -1089.562106 0.0577 MDMin: 160 16:01:28 -1089.562398 0.1212 MDMin: 161 16:01:28 -1089.562567 0.0943 MDMin: 162 16:01:29 -1089.562694 0.0360 MDMin: 163 16:01:30 -1089.562991 0.0468 MDMin: 164 16:01:32 -1089.563441 0.1266 MDMin: 165 16:01:33 -1089.563719 0.1536 MDMin: 166 16:01:34 -1089.563880 0.0397 MDMin: 167 16:01:35 -1089.564219 0.0494 MDMin: 168 16:01:36 -1089.564782 0.1288 MDMin: 169 16:01:38 -1089.565181 0.1806 MDMin: 170 16:01:39 -1089.565417 0.0560 MDMin: 171 16:01:40 -1089.565755 0.0568 MDMin: 172 16:01:40 -1089.566367 0.1159 MDMin: 173 16:01:41 -1089.566920 0.1835 MDMin: 174 16:01:42 -1089.567272 0.0935 MDMin: 175 16:01:44 -1089.567628 0.0529 MDMin: 176 16:01:45 -1089.568295 0.1054 MDMin: 177 16:01:46 -1089.568976 0.2151 MDMin: 178 16:01:47 -1089.569447 0.1561 MDMin: 179 16:01:48 -1089.569833 0.0626 MDMin: 180 16:01:49 -1089.570594 0.1010 MDMin: 181 16:01:50 -1089.571602 0.2220 MDMin: 182 16:01:51 -1089.572307 0.1845 MDMin: 183 16:01:53 -1089.572848 0.0710 MDMin: 184 16:01:54 -1089.573753 0.0854 MDMin: 185 16:01:55 -1089.575000 0.1698 MDMin: 186 16:01:56 -1089.575938 0.1835 MDMin: 187 16:01:57 -1089.576675 0.0934 MDMin: 188 16:01:58 -1089.577768 0.1012 MDMin: 189 16:02:00 -1089.579317 0.1812 MDMin: 190 16:02:01 -1089.580617 0.1949 MDMin: 191 16:02:02 -1089.581672 0.1085 MDMin: 192 16:02:03 -1089.583090 0.1025 MDMin: 193 16:02:04 -1089.585038 0.1750 MDMin: 194 16:02:05 -1089.586789 0.1882 MDMin: 195 16:02:06 -1089.588263 0.1366 MDMin: 196 16:02:08 -1089.590131 0.1312 MDMin: 197 16:02:09 -1089.592615 0.2053 MDMin: 198 16:02:11 -1089.594977 0.2119 MDMin: 199 16:02:11 -1089.597062 0.1642 MDMin: 200 16:02:13 -1089.599596 0.1504 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1089.591599 Iterations: 15 Function evaluations: 30 Formation Energy: 2.952921499849026 Migration Energy: 1.134389418206183 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:02:21 -1887.287604 3.5088 MDMin: 1 16:02:23 -1888.338720 1.2738 MDMin: 2 16:02:24 -1888.791766 0.8280 MDMin: 3 16:02:25 -1888.962053 0.3966 MDMin: 4 16:02:26 -1889.089478 0.3594 MDMin: 5 16:02:28 -1889.173672 0.2468 MDMin: 6 16:02:29 -1889.213503 0.2256 MDMin: 7 16:02:30 -1889.233334 0.1511 MDMin: 8 16:02:31 -1889.259254 0.1141 MDMin: 9 16:02:32 -1889.289150 0.1010 MDMin: 10 16:02:33 -1889.309045 0.2135 MDMin: 11 16:02:34 -1889.316683 0.1310 MDMin: 12 16:02:35 -1889.319589 0.0835 MDMin: 13 16:02:36 -1889.325255 0.0787 MDMin: 14 16:02:37 -1889.332386 0.0735 MDMin: 15 16:02:38 -1889.338628 0.2146 MDMin: 16 16:02:39 -1889.340816 0.2855 MDMin: 17 16:02:40 -1889.341446 0.0766 MDMin: 18 16:02:41 -1889.343331 0.1493 MDMin: 19 16:02:42 -1889.344575 0.1493 MDMin: 20 16:02:44 -1889.345334 0.0853 MDMin: 21 16:02:45 -1889.346303 0.0803 MDMin: 22 16:02:46 -1889.347323 0.1358 MDMin: 23 16:02:48 -1889.348067 0.1377 MDMin: 24 16:02:49 -1889.348548 0.0753 MDMin: 25 16:02:50 -1889.349084 0.0916 MDMin: 26 16:02:52 -1889.349694 0.1243 MDMin: 27 16:02:53 -1889.350192 0.1670 MDMin: 28 16:02:56 -1889.350509 0.0909 MDMin: 29 16:02:57 -1889.350849 0.0893 MDMin: 30 16:02:58 -1889.351253 0.1109 MDMin: 31 16:02:59 -1889.351575 0.1420 MDMin: 32 16:03:01 -1889.351815 0.1070 MDMin: 33 16:03:02 -1889.352049 0.0807 MDMin: 34 16:03:03 -1889.352306 0.1222 MDMin: 35 16:03:04 -1889.352551 0.1349 MDMin: 36 16:03:06 -1889.352722 0.1217 MDMin: 37 16:03:07 -1889.352883 0.1001 MDMin: 38 16:03:09 -1889.353067 0.1168 MDMin: 39 16:03:10 -1889.353238 0.1342 MDMin: 40 16:03:12 -1889.353374 0.1247 MDMin: 41 16:03:13 -1889.353487 0.1137 MDMin: 42 16:03:14 -1889.353618 0.1178 MDMin: 43 16:03:14 -1889.353744 0.1511 MDMin: 44 16:03:15 -1889.353847 0.1240 MDMin: 45 16:03:16 -1889.353933 0.1257 MDMin: 46 16:03:17 -1889.354027 0.1299 MDMin: 47 16:03:19 -1889.354120 0.1538 MDMin: 48 16:03:20 -1889.354200 0.1679 MDMin: 49 16:03:21 -1889.354264 0.1846 MDMin: 50 16:03:23 -1889.354335 0.1953 MDMin: 51 16:03:24 -1889.354404 0.2098 MDMin: 52 16:03:26 -1889.354464 0.2101 MDMin: 53 16:03:27 -1889.354514 0.2170 MDMin: 54 16:03:28 -1889.354564 0.2092 MDMin: 55 16:03:29 -1889.354620 0.2106 MDMin: 56 16:03:29 -1889.354665 0.1920 MDMin: 57 16:03:30 -1889.354701 0.1920 MDMin: 58 16:03:32 -1889.354743 0.1708 MDMin: 59 16:03:33 -1889.354786 0.1663 MDMin: 60 16:03:34 -1889.354820 0.1417 MDMin: 61 16:03:36 -1889.354849 0.1407 MDMin: 62 16:03:36 -1889.354883 0.1187 MDMin: 63 16:03:37 -1889.354918 0.1160 MDMin: 64 16:03:38 -1889.354945 0.0932 MDMin: 65 16:03:39 -1889.354967 0.0956 MDMin: 66 16:03:39 -1889.354994 0.0769 MDMin: 67 16:03:41 -1889.355024 0.0801 MDMin: 68 16:03:42 -1889.355046 0.0776 MDMin: 69 16:03:43 -1889.355064 0.0664 MDMin: 70 16:03:44 -1889.355085 0.0552 MDMin: 71 16:03:45 -1889.355109 0.0826 MDMin: 72 16:03:47 -1889.355129 0.0975 MDMin: 73 16:03:48 -1889.355144 0.0688 MDMin: 74 16:03:49 -1889.355160 0.0714 MDMin: 75 16:03:50 -1889.355179 0.1004 MDMin: 76 16:03:52 -1889.355196 0.1268 MDMin: 77 16:03:52 -1889.355209 0.1073 MDMin: 78 16:03:54 -1889.355222 0.0972 MDMin: 79 16:03:55 -1889.355237 0.1254 MDMin: 80 16:03:56 -1889.355252 0.1583 MDMin: 81 16:03:58 -1889.355264 0.1603 MDMin: 82 16:03:59 -1889.355275 0.1355 MDMin: 83 16:04:00 -1889.355287 0.1609 MDMin: 84 16:04:02 -1889.355300 0.1925 MDMin: 85 16:04:03 -1889.355312 0.2198 MDMin: 86 16:04:05 -1889.355322 0.1847 MDMin: 87 16:04:06 -1889.355333 0.2064 MDMin: 88 16:04:08 -1889.355344 0.2270 MDMin: 89 16:04:09 -1889.355356 0.2734 MDMin: 90 16:04:10 -1889.355366 0.2321 MDMin: 91 16:04:11 -1889.355376 0.2499 MDMin: 92 16:04:13 -1889.355389 0.2519 MDMin: 93 16:04:14 -1889.355401 0.3033 MDMin: 94 16:04:15 -1889.355411 0.2698 MDMin: 95 16:04:16 -1889.355420 0.2844 MDMin: 96 16:04:17 -1889.355430 0.3087 MDMin: 97 16:04:19 -1889.355443 0.3090 MDMin: 98 16:04:20 -1889.355454 0.3236 MDMin: 99 16:04:21 -1889.355466 0.3096 MDMin: 100 16:04:22 -1889.355478 0.3223 MDMin: 101 16:04:23 -1889.355491 0.2898 MDMin: 102 16:04:25 -1889.355504 0.3071 MDMin: 103 16:04:26 -1889.355517 0.2659 MDMin: 104 16:04:28 -1889.355531 0.2761 MDMin: 105 16:04:29 -1889.355547 0.2252 MDMin: 106 16:04:31 -1889.355561 0.2375 MDMin: 107 16:04:32 -1889.355578 0.1904 MDMin: 108 16:04:33 -1889.355598 0.1976 MDMin: 109 16:04:34 -1889.355615 0.1480 MDMin: 110 16:04:35 -1889.355636 0.1604 MDMin: 111 16:04:36 -1889.355659 0.1202 MDMin: 112 16:04:37 -1889.355682 0.1286 MDMin: 113 16:04:38 -1889.355711 0.0876 MDMin: 114 16:04:39 -1889.355738 0.1012 MDMin: 115 16:04:40 -1889.355766 0.0705 MDMin: 116 16:04:41 -1889.355807 0.0807 MDMin: 117 16:04:42 -1889.355842 0.0705 MDMin: 118 16:04:44 -1889.355881 0.0625 MDMin: 119 16:04:45 -1889.355921 0.0554 MDMin: 120 16:04:47 -1889.355984 0.0650 MDMin: 121 16:04:48 -1889.356036 0.0680 MDMin: 122 16:04:50 -1889.356092 0.0488 MDMin: 123 16:04:51 -1889.356164 0.0525 MDMin: 124 16:04:52 -1889.356249 0.0619 MDMin: 125 16:04:54 -1889.356342 0.0679 MDMin: 126 16:04:55 -1889.356415 0.0465 MDMin: 127 16:04:56 -1889.356512 0.0505 MDMin: 128 16:04:58 -1889.356663 0.0611 MDMin: 129 16:04:59 -1889.356796 0.0704 MDMin: 130 16:05:00 -1889.356920 0.0465 MDMin: 131 16:05:01 -1889.357072 0.0498 MDMin: 132 16:05:02 -1889.357283 0.0616 MDMin: 133 16:05:04 -1889.357520 0.0750 MDMin: 134 16:05:04 -1889.357699 0.0493 MDMin: 135 16:05:05 -1889.357931 0.0510 MDMin: 136 16:05:07 -1889.358287 0.0631 MDMin: 137 16:05:08 -1889.358643 0.0808 MDMin: 138 16:05:09 -1889.358938 0.0578 MDMin: 139 16:05:10 -1889.359291 0.0543 MDMin: 140 16:05:11 -1889.359797 0.0658 MDMin: 141 16:05:13 -1889.360372 0.0877 MDMin: 142 16:05:14 -1889.360866 0.0718 MDMin: 143 16:05:15 -1889.361404 0.0607 MDMin: 144 16:05:16 -1889.362166 0.0706 MDMin: 145 16:05:18 -1889.363087 0.0958 MDMin: 146 16:05:20 -1889.363928 0.0916 MDMin: 147 16:05:21 -1889.364764 0.0715 MDMin: 148 16:05:22 -1889.365907 0.0789 MDMin: 149 16:05:24 -1889.367358 0.1060 MDMin: 150 16:05:26 -1889.368774 0.1162 MDMin: 151 16:05:27 -1889.370110 0.0888 MDMin: 152 16:05:28 -1889.371827 0.0928 MDMin: 153 16:05:29 -1889.374061 0.1190 MDMin: 154 16:05:30 -1889.376387 0.1437 MDMin: 155 16:05:31 -1889.378564 0.1136 MDMin: 156 16:05:33 -1889.381162 0.1135 MDMin: 157 16:05:33 -1889.384543 0.1346 MDMin: 158 16:05:35 -1889.388266 0.1725 MDMin: 159 16:05:37 -1889.391823 0.1442 MDMin: 160 16:05:38 -1889.395790 0.1398 MDMin: 161 16:05:39 -1889.400848 0.1545 MDMin: 162 16:05:41 -1889.406636 0.1975 MDMin: 163 16:05:42 -1889.412348 0.1882 MDMin: 164 16:05:43 -1889.418428 0.1886 MDMin: 165 16:05:44 -1889.425925 0.2246 MDMin: 166 16:05:46 -1889.434668 0.2986 MDMin: 167 16:05:47 -1889.443572 0.3266 MDMin: 168 16:05:48 -1889.452853 0.3305 MDMin: 169 16:05:49 -1889.463912 0.3730 MDMin: 170 16:05:51 -1889.476886 0.4652 MDMin: 171 16:05:51 -1889.490529 0.5088 MDMin: 172 16:05:52 -1889.504814 0.5004 MDMin: 173 16:05:53 -1889.521366 0.5324 MDMin: 174 16:05:54 -1889.540700 0.6177 MDMin: 175 16:05:56 -1889.561585 0.6652 MDMin: 176 16:05:57 -1889.583732 0.6558 MDMin: 177 16:05:58 -1889.608768 0.6744 MDMin: 178 16:05:58 -1889.637562 0.7409 MDMin: 179 16:05:59 -1889.669088 0.7844 MDMin: 180 16:05:59 -1889.702891 0.7808 MDMin: 181 16:05:59 -1889.740452 0.7920 MDMin: 182 16:06:00 -1889.782921 0.8408 MDMin: 183 16:06:01 -1889.829711 0.8820 MDMin: 184 16:06:02 -1889.880477 0.8940 MDMin: 185 16:06:04 -1889.936556 0.9151 MDMin: 186 16:06:05 -1889.999261 0.9596 MDMin: 187 16:06:06 -1890.068574 1.0032 MDMin: 188 16:06:07 -1890.144548 1.0283 MDMin: 189 16:06:08 -1890.228340 1.0557 MDMin: 190 16:06:10 -1890.321211 1.0889 MDMin: 191 16:06:11 -1890.423649 1.1186 MDMin: 192 16:06:11 -1890.536129 1.1364 MDMin: 193 16:06:12 -1890.659667 1.1701 MDMin: 194 16:06:13 -1890.795311 1.2041 MDMin: 195 16:06:14 -1890.943749 1.2643 MDMin: 196 16:06:15 -1891.105674 1.3237 MDMin: 197 16:06:16 -1891.265549 1.3739 MDMin: 198 16:06:17 -1891.351050 1.4148 MDMin: 199 16:06:19 -1891.443823 1.4596 MDMin: 200 16:06:20 -1891.544039 1.5238 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1891.902141 Iterations: 14 Function evaluations: 28 Formation Energy: 2.5358235695546227 Migration Energy: -1.3632238590962515 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:06:27 -3003.481457 3.6702 MDMin: 1 16:06:28 -3004.629548 1.6213 MDMin: 2 16:06:29 -3005.128023 0.8021 MDMin: 3 16:06:31 -3005.308087 0.5893 MDMin: 4 16:06:33 -3005.439619 0.5131 MDMin: 5 16:06:34 -3005.533332 0.2348 MDMin: 6 16:06:36 -3005.563858 0.3850 MDMin: 7 16:06:38 -3005.589860 0.2531 MDMin: 8 16:06:39 -3005.614790 0.1810 MDMin: 9 16:06:42 -3005.632985 0.2163 MDMin: 10 16:06:43 -3005.648126 0.1506 MDMin: 11 16:06:45 -3005.660615 0.1309 MDMin: 12 16:06:46 -3005.672965 0.1199 MDMin: 13 16:06:48 -3005.682628 0.1822 MDMin: 14 16:06:49 -3005.692112 0.0904 MDMin: 15 16:06:50 -3005.699876 0.0894 MDMin: 16 16:06:51 -3005.707524 0.1093 MDMin: 17 16:06:52 -3005.713234 0.1677 MDMin: 18 16:06:54 -3005.720005 0.0916 MDMin: 19 16:06:55 -3005.725159 0.0796 MDMin: 20 16:06:57 -3005.730093 0.1011 MDMin: 21 16:06:59 -3005.733435 0.1637 MDMin: 22 16:07:00 -3005.738311 0.1110 MDMin: 23 16:07:01 -3005.742226 0.0771 MDMin: 24 16:07:02 -3005.745564 0.0931 MDMin: 25 16:07:04 -3005.747550 0.1587 MDMin: 26 16:07:06 -3005.750561 0.1420 MDMin: 27 16:07:07 -3005.754253 0.0756 MDMin: 28 16:07:08 -3005.756622 0.0808 MDMin: 29 16:07:10 -3005.758175 0.1381 MDMin: 30 16:07:11 -3005.759895 0.1483 MDMin: 31 16:07:12 -3005.763085 0.0797 MDMin: 32 16:07:14 -3005.764835 0.0794 MDMin: 33 16:07:15 -3005.766470 0.1475 MDMin: 34 16:07:17 -3005.767811 0.1759 MDMin: 35 16:07:18 -3005.769601 0.1112 MDMin: 36 16:07:19 -3005.770858 0.0879 MDMin: 37 16:07:21 -3005.772219 0.1560 MDMin: 38 16:07:22 -3005.773401 0.1918 MDMin: 39 16:07:23 -3005.774439 0.1378 MDMin: 40 16:07:24 -3005.775327 0.0951 MDMin: 41 16:07:26 -3005.776386 0.1460 MDMin: 42 16:07:27 -3005.777369 0.1823 MDMin: 43 16:07:28 -3005.778131 0.1543 MDMin: 44 16:07:30 -3005.778798 0.1005 MDMin: 45 16:07:31 -3005.779589 0.1337 MDMin: 46 16:07:32 -3005.780409 0.1860 MDMin: 47 16:07:33 -3005.781021 0.1860 MDMin: 48 16:07:34 -3005.781542 0.1239 MDMin: 49 16:07:36 -3005.782160 0.1487 MDMin: 50 16:07:38 -3005.782809 0.2008 MDMin: 51 16:07:39 -3005.783336 0.2153 MDMin: 52 16:07:41 -3005.783754 0.1399 MDMin: 53 16:07:43 -3005.784232 0.1504 MDMin: 54 16:07:45 -3005.784754 0.1949 MDMin: 55 16:07:46 -3005.785200 0.2191 MDMin: 56 16:07:48 -3005.785545 0.1515 MDMin: 57 16:07:49 -3005.785922 0.1430 MDMin: 58 16:07:50 -3005.786347 0.2004 MDMin: 59 16:07:51 -3005.786718 0.2132 MDMin: 60 16:07:52 -3005.787007 0.1720 MDMin: 61 16:07:53 -3005.787309 0.1465 MDMin: 62 16:07:54 -3005.787650 0.1987 MDMin: 63 16:07:55 -3005.787959 0.2134 MDMin: 64 16:07:56 -3005.788202 0.1761 MDMin: 65 16:07:57 -3005.788446 0.1434 MDMin: 66 16:07:58 -3005.788723 0.1826 MDMin: 67 16:07:59 -3005.788983 0.2153 MDMin: 68 16:08:00 -3005.789189 0.1694 MDMin: 69 16:08:01 -3005.789390 0.1580 MDMin: 70 16:08:02 -3005.789617 0.1727 MDMin: 71 16:08:03 -3005.789836 0.2266 MDMin: 72 16:08:03 -3005.790014 0.1851 MDMin: 73 16:08:04 -3005.790182 0.1709 MDMin: 74 16:08:05 -3005.790368 0.1914 MDMin: 75 16:08:06 -3005.790552 0.2323 MDMin: 76 16:08:07 -3005.790708 0.2363 MDMin: 77 16:08:08 -3005.790849 0.1911 MDMin: 78 16:08:09 -3005.791001 0.2305 MDMin: 79 16:08:10 -3005.791155 0.2571 MDMin: 80 16:08:11 -3005.791290 0.2866 MDMin: 81 16:08:11 -3005.791410 0.2331 MDMin: 82 16:08:13 -3005.791534 0.2609 MDMin: 83 16:08:14 -3005.791662 0.2802 MDMin: 84 16:08:14 -3005.791777 0.3119 MDMin: 85 16:08:15 -3005.791879 0.2716 MDMin: 86 16:08:16 -3005.791983 0.2664 MDMin: 87 16:08:17 -3005.792090 0.3158 MDMin: 88 16:08:18 -3005.792187 0.3000 MDMin: 89 16:08:19 -3005.792275 0.2880 MDMin: 90 16:08:20 -3005.792363 0.2547 MDMin: 91 16:08:22 -3005.792454 0.3080 MDMin: 92 16:08:23 -3005.792538 0.2825 MDMin: 93 16:08:24 -3005.792612 0.2549 MDMin: 94 16:08:25 -3005.792688 0.2210 MDMin: 95 16:08:26 -3005.792768 0.2650 MDMin: 96 16:08:27 -3005.792839 0.2332 MDMin: 97 16:08:28 -3005.792903 0.1967 MDMin: 98 16:08:29 -3005.792971 0.1728 MDMin: 99 16:08:31 -3005.793043 0.2133 MDMin: 100 16:08:32 -3005.793105 0.1786 MDMin: 101 16:08:33 -3005.793161 0.1424 MDMin: 102 16:08:34 -3005.793223 0.1311 MDMin: 103 16:08:35 -3005.793290 0.1717 MDMin: 104 16:08:36 -3005.793346 0.1373 MDMin: 105 16:08:37 -3005.793395 0.1063 MDMin: 106 16:08:38 -3005.793455 0.1038 MDMin: 107 16:08:39 -3005.793519 0.1458 MDMin: 108 16:08:40 -3005.793570 0.1166 MDMin: 109 16:08:41 -3005.793616 0.0886 MDMin: 110 16:08:41 -3005.793673 0.0890 MDMin: 111 16:08:42 -3005.793736 0.1321 MDMin: 112 16:08:43 -3005.793786 0.1140 MDMin: 113 16:08:44 -3005.793831 0.0909 MDMin: 114 16:08:45 -3005.793886 0.0892 MDMin: 115 16:08:46 -3005.793949 0.1438 MDMin: 116 16:08:47 -3005.794003 0.1381 MDMin: 117 16:08:48 -3005.794048 0.1095 MDMin: 118 16:08:49 -3005.794104 0.1018 MDMin: 119 16:08:49 -3005.794170 0.1618 MDMin: 120 16:08:50 -3005.794231 0.1708 MDMin: 121 16:08:52 -3005.794282 0.1381 MDMin: 122 16:08:52 -3005.794341 0.1225 MDMin: 123 16:08:54 -3005.794414 0.1832 MDMin: 124 16:08:54 -3005.794485 0.2092 MDMin: 125 16:08:55 -3005.794546 0.1795 MDMin: 126 16:08:57 -3005.794614 0.1532 MDMin: 127 16:08:58 -3005.794698 0.2096 MDMin: 128 16:08:59 -3005.794787 0.2528 MDMin: 129 16:09:00 -3005.794866 0.2347 MDMin: 130 16:09:00 -3005.794948 0.1976 MDMin: 131 16:09:01 -3005.795050 0.2443 MDMin: 132 16:09:03 -3005.795163 0.3028 MDMin: 133 16:09:04 -3005.795269 0.3029 MDMin: 134 16:09:05 -3005.795376 0.2600 MDMin: 135 16:09:06 -3005.795504 0.2916 MDMin: 136 16:09:07 -3005.795652 0.3617 MDMin: 137 16:09:09 -3005.795798 0.3816 MDMin: 138 16:09:10 -3005.795943 0.3442 MDMin: 139 16:09:11 -3005.796111 0.3551 MDMin: 140 16:09:11 -3005.796303 0.4317 MDMin: 141 16:09:13 -3005.796486 0.4673 MDMin: 142 16:09:14 -3005.796662 0.4488 MDMin: 143 16:09:15 -3005.796880 0.4355 MDMin: 144 16:09:16 -3005.797111 0.5127 MDMin: 145 16:09:17 -3005.797355 0.5544 MDMin: 146 16:09:17 -3005.797635 0.5628 MDMin: 147 16:09:18 -3005.797907 0.5251 MDMin: 148 16:09:20 -3005.798216 0.5968 MDMin: 149 16:09:20 -3005.798598 0.6312 MDMin: 150 16:09:21 -3005.798958 0.6618 MDMin: 151 16:09:22 -3005.799338 0.6012 MDMin: 152 16:09:24 -3005.799811 0.6597 MDMin: 153 16:09:24 -3005.800297 0.6744 MDMin: 154 16:09:26 -3005.800806 0.7107 MDMin: 155 16:09:27 -3005.801345 0.6297 MDMin: 156 16:09:28 -3005.801949 0.6671 MDMin: 157 16:09:29 -3005.802624 0.6590 MDMin: 158 16:09:30 -3005.803337 0.6826 MDMin: 159 16:09:31 -3005.804089 0.5884 MDMin: 160 16:09:32 -3005.804929 0.6036 MDMin: 161 16:09:33 -3005.805870 0.5811 MDMin: 162 16:09:34 -3005.806863 0.5858 MDMin: 163 16:09:35 -3005.807908 0.4904 MDMin: 164 16:09:36 -3005.809081 0.4921 MDMin: 165 16:09:37 -3005.810397 0.4683 MDMin: 166 16:09:38 -3005.811777 0.4600 MDMin: 167 16:09:39 -3005.813226 0.3747 MDMin: 168 16:09:40 -3005.814871 0.3754 MDMin: 169 16:09:41 -3005.816723 0.3588 MDMin: 170 16:09:42 -3005.818646 0.3468 MDMin: 171 16:09:43 -3005.820666 0.2772 MDMin: 172 16:09:44 -3005.822997 0.2845 MDMin: 173 16:09:45 -3005.825634 0.2773 MDMin: 174 16:09:46 -3005.828337 0.2689 MDMin: 175 16:09:47 -3005.831182 0.2143 MDMin: 176 16:09:47 -3005.834519 0.2289 MDMin: 177 16:09:48 -3005.838307 0.2302 MDMin: 178 16:09:49 -3005.842167 0.2298 MDMin: 179 16:09:50 -3005.846223 0.1855 MDMin: 180 16:09:50 -3005.850997 0.2039 MDMin: 181 16:09:51 -3005.856452 0.2112 MDMin: 182 16:09:52 -3005.862039 0.2204 MDMin: 183 16:09:53 -3005.867850 0.1814 MDMin: 184 16:09:55 -3005.874623 0.2108 MDMin: 185 16:09:56 -3005.882421 0.2113 MDMin: 186 16:09:57 -3005.890523 0.2558 MDMin: 187 16:09:58 -3005.898866 0.2103 MDMin: 188 16:09:59 -3005.908400 0.2510 MDMin: 189 16:10:00 -3005.919434 0.2486 MDMin: 190 16:10:01 -3005.931117 0.3104 MDMin: 191 16:10:01 -3005.943100 0.2623 MDMin: 192 16:10:02 -3005.956492 0.3039 MDMin: 193 16:10:03 -3005.971988 0.3089 MDMin: 194 16:10:04 -3005.988707 0.3764 MDMin: 195 16:10:05 -3006.005899 0.3415 MDMin: 196 16:10:06 -3006.024720 0.3708 MDMin: 197 16:10:07 -3006.046360 0.3842 MDMin: 198 16:10:08 -3006.070048 0.4531 MDMin: 199 16:10:08 -3006.094588 0.4370 MDMin: 200 16:10:09 -3006.121010 0.4512 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3006.106943 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6380626281675177 Migration Energy: 0.9700687463173381 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.134389418206183, 2.952921499849026] [6, -1.3632238590962515, 2.5358235695546227] [7, 0.9700687463173381, 1.6380626281675177] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.134389418206183, -1.3632238590962515] Fitting Results: (array([ -4.79401133, 741.05009327]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-1.3632238590962515, 0.9700687463173381] Fitting Results: (array([ 4.93850341, -1361.17309094]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.134389418206183, -1.3632238590962515, 0.9700687463173381] Fitting Results: (array([ -0.4309486 , 130.85039841]), array([3.67395967]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.952921499849026, 2.5358235695546227] Fitting Results: (array([ 1.96288685, 123.75433097]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.5358235695546227, 1.6380626281675177] Fitting Results: (array([1.11162129e-01, 5.23726871e+02]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.952921499849026, 2.5358235695546227, 1.6380626281675177] Fitting Results: (array([ 1.13276316, 239.8519574 ]), array([0.13299555]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [4.938503413792419, 5.369452015565339] Vacancy Formation Energy: [0.1111621294303954, 1.0216010258778696] 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" 4.938503413792419 "source-unit" "eV" "source-std-uncert-value" 5.369452015565339 } "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" [ "bcc" ] } "host-a" { "source-value" 4.4687884375453 "source-unit" "angstrom" } "host-b" { "source-value" 4.4687884375453 "source-unit" "angstrom" } "host-c" { "source-value" 4.4687884375453 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } } { "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" 0.1111621294303954 "source-unit" "eV" "source-std-uncert-value" 1.0216010258778696 } "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" [ "bcc" ] } "host-a" { "source-value" 4.4687884375453 "source-unit" "angstrom" } "host-b" { "source-value" 4.4687884375453 "source-unit" "angstrom" } "host-c" { "source-value" 4.4687884375453 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.784569560201046 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.4687884375453 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.4687884375453 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.4687884375453 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "K" ] } } ]