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 LennardJones612_UniversalShifted__MO_959249795837_002 bcc [4.46878841519] 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 22:17:20 -1087.660159 3.3587 MDMin: 1 22:17:20 -1088.620457 1.3018 MDMin: 2 22:17:20 -1089.041929 0.8289 MDMin: 3 22:17:20 -1089.196362 0.3481 MDMin: 4 22:17:20 -1089.317247 0.3293 MDMin: 5 22:17:20 -1089.387442 0.2880 MDMin: 6 22:17:21 -1089.430234 0.1842 MDMin: 7 22:17:21 -1089.455799 0.1491 MDMin: 8 22:17:21 -1089.481214 0.1476 MDMin: 9 22:17:21 -1089.498496 0.1948 MDMin: 10 22:17:21 -1089.510751 0.1021 MDMin: 11 22:17:21 -1089.518928 0.1000 MDMin: 12 22:17:21 -1089.527855 0.0944 MDMin: 13 22:17:22 -1089.533562 0.1252 MDMin: 14 22:17:22 -1089.538634 0.0896 MDMin: 15 22:17:22 -1089.541935 0.0890 MDMin: 16 22:17:22 -1089.545094 0.0869 MDMin: 17 22:17:22 -1089.547330 0.0939 MDMin: 18 22:17:22 -1089.548376 0.1302 MDMin: 19 22:17:22 -1089.551558 0.0838 MDMin: 20 22:17:23 -1089.552782 0.0835 MDMin: 21 22:17:23 -1089.553927 0.0925 MDMin: 22 22:17:23 -1089.554064 0.1934 MDMin: 23 22:17:23 -1089.555688 0.0889 MDMin: 24 22:17:24 -1089.556144 0.0912 MDMin: 25 22:17:24 -1089.556686 0.1141 MDMin: 26 22:17:24 -1089.557070 0.1834 MDMin: 27 22:17:24 -1089.557284 0.1011 MDMin: 28 22:17:25 -1089.557483 0.1041 MDMin: 29 22:17:25 -1089.557745 0.1195 MDMin: 30 22:17:25 -1089.557959 0.1768 MDMin: 31 22:17:25 -1089.558069 0.1141 MDMin: 32 22:17:26 -1089.558181 0.1163 MDMin: 33 22:17:26 -1089.558308 0.1187 MDMin: 34 22:17:26 -1089.558436 0.1637 MDMin: 35 22:17:26 -1089.558500 0.1241 MDMin: 36 22:17:26 -1089.558566 0.1357 MDMin: 37 22:17:26 -1089.558633 0.1543 MDMin: 38 22:17:26 -1089.558707 0.1745 MDMin: 39 22:17:27 -1089.558750 0.1844 MDMin: 40 22:17:27 -1089.558785 0.1943 MDMin: 41 22:17:27 -1089.558826 0.2002 MDMin: 42 22:17:27 -1089.558870 0.2067 MDMin: 43 22:17:27 -1089.558899 0.2010 MDMin: 44 22:17:28 -1089.558918 0.2016 MDMin: 45 22:17:28 -1089.558944 0.1906 MDMin: 46 22:17:28 -1089.558973 0.1821 MDMin: 47 22:17:28 -1089.558992 0.1650 MDMin: 48 22:17:29 -1089.559004 0.1625 MDMin: 49 22:17:29 -1089.559021 0.1446 MDMin: 50 22:17:29 -1089.559044 0.1313 MDMin: 51 22:17:29 -1089.559058 0.1104 MDMin: 52 22:17:30 -1089.559066 0.1117 MDMin: 53 22:17:30 -1089.559076 0.0976 MDMin: 54 22:17:30 -1089.559095 0.0862 MDMin: 55 22:17:30 -1089.559113 0.1525 MDMin: 56 22:17:31 -1089.559120 0.0716 MDMin: 57 22:17:31 -1089.559127 0.0608 MDMin: 58 22:17:31 -1089.559134 0.0619 MDMin: 59 22:17:31 -1089.559145 0.1101 MDMin: 60 22:17:32 -1089.559155 0.1609 MDMin: 61 22:17:32 -1089.559159 0.0525 MDMin: 62 22:17:32 -1089.559164 0.0569 MDMin: 63 22:17:32 -1089.559171 0.1085 MDMin: 64 22:17:32 -1089.559180 0.2047 MDMin: 65 22:17:33 -1089.559184 0.1218 MDMin: 66 22:17:33 -1089.559188 0.0818 MDMin: 67 22:17:33 -1089.559193 0.1127 MDMin: 68 22:17:34 -1089.559198 0.2031 MDMin: 69 22:17:34 -1089.559204 0.2266 MDMin: 70 22:17:34 -1089.559207 0.1184 MDMin: 71 22:17:34 -1089.559211 0.1351 MDMin: 72 22:17:35 -1089.559216 0.2136 MDMin: 73 22:17:35 -1089.559221 0.2853 MDMin: 74 22:17:35 -1089.559224 0.1816 MDMin: 75 22:17:36 -1089.559227 0.1905 MDMin: 76 22:17:36 -1089.559232 0.2231 MDMin: 77 22:17:36 -1089.559237 0.3018 MDMin: 78 22:17:36 -1089.559240 0.2727 MDMin: 79 22:17:37 -1089.559243 0.2951 MDMin: 80 22:17:37 -1089.559247 0.3117 MDMin: 81 22:17:37 -1089.559252 0.3314 MDMin: 82 22:17:37 -1089.559255 0.3293 MDMin: 83 22:17:37 -1089.559258 0.3372 MDMin: 84 22:17:38 -1089.559263 0.3255 MDMin: 85 22:17:38 -1089.559267 0.3311 MDMin: 86 22:17:38 -1089.559271 0.3037 MDMin: 87 22:17:38 -1089.559275 0.3091 MDMin: 88 22:17:39 -1089.559279 0.2754 MDMin: 89 22:17:39 -1089.559285 0.2736 MDMin: 90 22:17:39 -1089.559289 0.2336 MDMin: 91 22:17:39 -1089.559293 0.2343 MDMin: 92 22:17:39 -1089.559299 0.1943 MDMin: 93 22:17:40 -1089.559305 0.1913 MDMin: 94 22:17:40 -1089.559310 0.1541 MDMin: 95 22:17:40 -1089.559315 0.1548 MDMin: 96 22:17:40 -1089.559322 0.1205 MDMin: 97 22:17:41 -1089.559331 0.1212 MDMin: 98 22:17:41 -1089.559337 0.0920 MDMin: 99 22:17:41 -1089.559343 0.0941 MDMin: 100 22:17:41 -1089.559353 0.0687 MDMin: 101 22:17:42 -1089.559365 0.0895 MDMin: 102 22:17:42 -1089.559372 0.0535 MDMin: 103 22:17:42 -1089.559380 0.0550 MDMin: 104 22:17:42 -1089.559393 0.0440 MDMin: 105 22:17:43 -1089.559408 0.0781 MDMin: 106 22:17:43 -1089.559418 0.0417 MDMin: 107 22:17:43 -1089.559428 0.0339 MDMin: 108 22:17:43 -1089.559446 0.0325 MDMin: 109 22:17:43 -1089.559469 0.0684 MDMin: 110 22:17:44 -1089.559484 0.0454 MDMin: 111 22:17:44 -1089.559495 0.0337 MDMin: 112 22:17:44 -1089.559519 0.0350 MDMin: 113 22:17:44 -1089.559552 0.0515 MDMin: 114 22:17:45 -1089.559591 0.0812 MDMin: 115 22:17:45 -1089.559606 0.0362 MDMin: 116 22:17:45 -1089.559638 0.0366 MDMin: 117 22:17:45 -1089.559687 0.0417 MDMin: 118 22:17:45 -1089.559757 0.0886 MDMin: 119 22:17:46 -1089.559787 0.0488 MDMin: 120 22:17:46 -1089.559810 0.0359 MDMin: 121 22:17:46 -1089.559870 0.0351 MDMin: 122 22:17:46 -1089.559960 0.0391 MDMin: 123 22:17:47 -1089.560065 0.1193 MDMin: 124 22:17:47 -1089.560102 0.0340 MDMin: 125 22:17:47 -1089.560176 0.0332 MDMin: 126 22:17:47 -1089.560296 0.0329 MDMin: 127 22:17:48 -1089.560456 0.1045 MDMin: 128 22:17:48 -1089.560527 0.0421 MDMin: 129 22:17:48 -1089.560588 0.0314 MDMin: 130 22:17:48 -1089.560724 0.0312 MDMin: 131 22:17:48 -1089.560965 0.0604 MDMin: 132 22:17:49 -1089.561171 0.1048 MDMin: 133 22:17:49 -1089.561255 0.0295 MDMin: 134 22:17:49 -1089.561433 0.0294 MDMin: 135 22:17:49 -1089.561750 0.0431 MDMin: 136 22:17:50 -1089.562122 0.1046 MDMin: 137 22:17:50 -1089.562292 0.0529 MDMin: 138 22:17:50 -1089.562443 0.0316 MDMin: 139 22:17:50 -1089.562784 0.0290 MDMin: 140 22:17:51 -1089.563341 0.0785 MDMin: 141 22:17:51 -1089.563861 0.1653 MDMin: 142 22:17:51 -1089.564079 0.0402 MDMin: 143 22:17:51 -1089.564473 0.0364 MDMin: 144 22:17:52 -1089.565168 0.0888 MDMin: 145 22:17:52 -1089.565934 0.1948 MDMin: 146 22:17:52 -1089.566333 0.1038 MDMin: 147 22:17:52 -1089.566741 0.0466 MDMin: 148 22:17:53 -1089.567535 0.0831 MDMin: 149 22:17:53 -1089.568631 0.1914 MDMin: 150 22:17:53 -1089.569402 0.2112 MDMin: 151 22:17:53 -1089.569893 0.0532 MDMin: 152 22:17:54 -1089.570893 0.0752 MDMin: 153 22:17:54 -1089.572489 0.1870 MDMin: 154 22:17:54 -1089.573855 0.3069 MDMin: 155 22:17:54 -1089.574569 0.0839 MDMin: 156 22:17:55 -1089.575758 0.0877 MDMin: 157 22:17:55 -1089.577734 0.1879 MDMin: 158 22:17:55 -1089.579616 0.3084 MDMin: 159 22:17:55 -1089.580715 0.1348 MDMin: 160 22:17:55 -1089.582127 0.1016 MDMin: 161 22:17:56 -1089.584485 0.1816 MDMin: 162 22:17:56 -1089.586980 0.2916 MDMin: 163 22:17:56 -1089.588646 0.1860 MDMin: 164 22:17:57 -1089.590425 0.1181 MDMin: 165 22:17:57 -1089.593324 0.1866 MDMin: 166 22:17:57 -1089.596656 0.2990 MDMin: 167 22:17:57 -1089.599114 0.2455 MDMin: 168 22:17:58 -1089.601489 0.1519 MDMin: 169 22:17:58 -1089.605162 0.2205 MDMin: 170 22:17:58 -1089.609581 0.3429 MDMin: 171 22:17:58 -1089.613114 0.3238 MDMin: 172 22:17:58 -1089.616400 0.2066 MDMin: 173 22:17:59 -1089.621155 0.2750 MDMin: 174 22:17:59 -1089.626980 0.3978 MDMin: 175 22:17:59 -1089.631985 0.3997 MDMin: 176 22:18:00 -1089.636651 0.2683 MDMin: 177 22:18:00 -1089.642945 0.3281 MDMin: 178 22:18:00 -1089.650651 0.4349 MDMin: 179 22:18:01 -1089.657730 0.4554 MDMin: 180 22:18:01 -1089.664457 0.3284 MDMin: 181 22:18:01 -1089.672960 0.3770 MDMin: 182 22:18:01 -1089.683243 0.4615 MDMin: 183 22:18:02 -1089.693238 0.5011 MDMin: 184 22:18:02 -1089.702966 0.3901 MDMin: 185 22:18:02 -1089.714618 0.4316 MDMin: 186 22:18:02 -1089.728480 0.4948 MDMin: 187 22:18:03 -1089.742559 0.5536 MDMin: 188 22:18:03 -1089.756582 0.4607 MDMin: 189 22:18:03 -1089.772708 0.5007 MDMin: 190 22:18:04 -1089.791547 0.5443 MDMin: 191 22:18:04 -1089.811286 0.6210 MDMin: 192 22:18:04 -1089.831347 0.5438 MDMin: 193 22:18:04 -1089.853732 0.5866 MDMin: 194 22:18:05 -1089.879414 0.6109 MDMin: 195 22:18:05 -1089.906871 0.7035 MDMin: 196 22:18:05 -1089.935236 0.6385 MDMin: 197 22:18:05 -1089.966241 0.6884 MDMin: 198 22:18:06 -1090.001202 0.6933 MDMin: 199 22:18:06 -1090.038948 0.7997 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1090.072863 Iterations: 15 Function evaluations: 30 Formation Energy: 2.95291246346 Migration Energy: 0.653135074617 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:18:11 -1887.287289 3.5095 MDMin: 1 22:18:11 -1888.338582 1.2739 MDMin: 2 22:18:12 -1888.791656 0.8281 MDMin: 3 22:18:12 -1888.961950 0.3966 MDMin: 4 22:18:12 -1889.089393 0.3595 MDMin: 5 22:18:13 -1889.173605 0.2469 MDMin: 6 22:18:13 -1889.213456 0.2258 MDMin: 7 22:18:14 -1889.233300 0.1511 MDMin: 8 22:18:14 -1889.259234 0.1141 MDMin: 9 22:18:14 -1889.289147 0.1010 MDMin: 10 22:18:15 -1889.309051 0.2137 MDMin: 11 22:18:15 -1889.316688 0.1309 MDMin: 12 22:18:15 -1889.319598 0.0835 MDMin: 13 22:18:16 -1889.325266 0.0787 MDMin: 14 22:18:16 -1889.332400 0.0735 MDMin: 15 22:18:17 -1889.338634 0.2164 MDMin: 16 22:18:17 -1889.340808 0.2839 MDMin: 17 22:18:17 -1889.341435 0.0760 MDMin: 18 22:18:18 -1889.343319 0.1479 MDMin: 19 22:18:18 -1889.344578 0.1507 MDMin: 20 22:18:18 -1889.345337 0.0867 MDMin: 21 22:18:19 -1889.346300 0.0804 MDMin: 22 22:18:19 -1889.347318 0.1350 MDMin: 23 22:18:19 -1889.348065 0.1383 MDMin: 24 22:18:20 -1889.348549 0.0762 MDMin: 25 22:18:20 -1889.349084 0.0916 MDMin: 26 22:18:21 -1889.349689 0.1231 MDMin: 27 22:18:21 -1889.350189 0.1664 MDMin: 28 22:18:21 -1889.350510 0.0925 MDMin: 29 22:18:22 -1889.350847 0.0898 MDMin: 30 22:18:22 -1889.351250 0.1097 MDMin: 31 22:18:22 -1889.351572 0.1416 MDMin: 32 22:18:23 -1889.351814 0.1081 MDMin: 33 22:18:23 -1889.352049 0.0806 MDMin: 34 22:18:23 -1889.352303 0.1214 MDMin: 35 22:18:24 -1889.352549 0.1341 MDMin: 36 22:18:24 -1889.352722 0.1228 MDMin: 37 22:18:24 -1889.352882 0.1000 MDMin: 38 22:18:25 -1889.353067 0.1163 MDMin: 39 22:18:25 -1889.353236 0.1332 MDMin: 40 22:18:26 -1889.353372 0.1256 MDMin: 41 22:18:26 -1889.353487 0.1135 MDMin: 42 22:18:26 -1889.353616 0.1176 MDMin: 43 22:18:27 -1889.353744 0.1502 MDMin: 44 22:18:27 -1889.353846 0.1240 MDMin: 45 22:18:27 -1889.353934 0.1257 MDMin: 46 22:18:28 -1889.354026 0.1293 MDMin: 47 22:18:28 -1889.354121 0.1532 MDMin: 48 22:18:29 -1889.354200 0.1674 MDMin: 49 22:18:29 -1889.354265 0.1842 MDMin: 50 22:18:30 -1889.354335 0.1949 MDMin: 51 22:18:30 -1889.354404 0.2095 MDMin: 52 22:18:30 -1889.354465 0.2099 MDMin: 53 22:18:30 -1889.354514 0.2170 MDMin: 54 22:18:31 -1889.354565 0.2093 MDMin: 55 22:18:31 -1889.354621 0.2109 MDMin: 56 22:18:31 -1889.354665 0.1924 MDMin: 57 22:18:32 -1889.354702 0.1925 MDMin: 58 22:18:32 -1889.354744 0.1713 MDMin: 59 22:18:32 -1889.354787 0.1669 MDMin: 60 22:18:33 -1889.354821 0.1422 MDMin: 61 22:18:33 -1889.354850 0.1413 MDMin: 62 22:18:34 -1889.354884 0.1192 MDMin: 63 22:18:34 -1889.354920 0.1166 MDMin: 64 22:18:34 -1889.354947 0.0936 MDMin: 65 22:18:35 -1889.354969 0.0961 MDMin: 66 22:18:35 -1889.354997 0.0773 MDMin: 67 22:18:35 -1889.355026 0.0805 MDMin: 68 22:18:36 -1889.355049 0.0774 MDMin: 69 22:18:36 -1889.355066 0.0667 MDMin: 70 22:18:37 -1889.355088 0.0553 MDMin: 71 22:18:37 -1889.355112 0.0820 MDMin: 72 22:18:37 -1889.355131 0.0966 MDMin: 73 22:18:38 -1889.355146 0.0689 MDMin: 74 22:18:38 -1889.355163 0.0715 MDMin: 75 22:18:39 -1889.355181 0.0998 MDMin: 76 22:18:39 -1889.355198 0.1256 MDMin: 77 22:18:39 -1889.355211 0.1070 MDMin: 78 22:18:40 -1889.355225 0.0972 MDMin: 79 22:18:40 -1889.355239 0.1249 MDMin: 80 22:18:40 -1889.355254 0.1570 MDMin: 81 22:18:41 -1889.355266 0.1593 MDMin: 82 22:18:41 -1889.355277 0.1353 MDMin: 83 22:18:41 -1889.355289 0.1604 MDMin: 84 22:18:42 -1889.355302 0.1913 MDMin: 85 22:18:42 -1889.355313 0.2182 MDMin: 86 22:18:43 -1889.355324 0.1842 MDMin: 87 22:18:43 -1889.355334 0.2058 MDMin: 88 22:18:43 -1889.355346 0.2259 MDMin: 89 22:18:44 -1889.355357 0.2717 MDMin: 90 22:18:44 -1889.355367 0.2314 MDMin: 91 22:18:45 -1889.355379 0.2494 MDMin: 92 22:18:45 -1889.355390 0.2511 MDMin: 93 22:18:46 -1889.355401 0.3018 MDMin: 94 22:18:46 -1889.355410 0.2684 MDMin: 95 22:18:46 -1889.355419 0.2832 MDMin: 96 22:18:47 -1889.355428 0.3078 MDMin: 97 22:18:47 -1889.355440 0.3085 MDMin: 98 22:18:47 -1889.355451 0.3234 MDMin: 99 22:18:48 -1889.355462 0.3096 MDMin: 100 22:18:48 -1889.355474 0.3225 MDMin: 101 22:18:48 -1889.355486 0.2908 MDMin: 102 22:18:49 -1889.355498 0.3080 MDMin: 103 22:18:49 -1889.355510 0.2674 MDMin: 104 22:18:49 -1889.355524 0.2774 MDMin: 105 22:18:50 -1889.355538 0.2272 MDMin: 106 22:18:50 -1889.355552 0.2390 MDMin: 107 22:18:51 -1889.355566 0.1922 MDMin: 108 22:18:51 -1889.355584 0.1991 MDMin: 109 22:18:52 -1889.355603 0.1499 MDMin: 110 22:18:52 -1889.355619 0.1617 MDMin: 111 22:18:52 -1889.355639 0.1218 MDMin: 112 22:18:53 -1889.355660 0.1296 MDMin: 113 22:18:53 -1889.355686 0.0892 MDMin: 114 22:18:53 -1889.355711 0.1020 MDMin: 115 22:18:54 -1889.355735 0.0715 MDMin: 116 22:18:54 -1889.355771 0.0812 MDMin: 117 22:18:54 -1889.355802 0.0684 MDMin: 118 22:18:55 -1889.355837 0.0629 MDMin: 119 22:18:55 -1889.355879 0.0538 MDMin: 120 22:18:55 -1889.355926 0.0623 MDMin: 121 22:18:56 -1889.355979 0.0652 MDMin: 122 22:18:56 -1889.356022 0.0473 MDMin: 123 22:18:57 -1889.356076 0.0504 MDMin: 124 22:18:57 -1889.356161 0.0583 MDMin: 125 22:18:57 -1889.356231 0.0640 MDMin: 126 22:18:58 -1889.356303 0.0445 MDMin: 127 22:18:58 -1889.356388 0.0478 MDMin: 128 22:18:59 -1889.356518 0.0563 MDMin: 129 22:18:59 -1889.356633 0.0648 MDMin: 130 22:18:59 -1889.356729 0.0435 MDMin: 131 22:19:00 -1889.356874 0.0462 MDMin: 132 22:19:00 -1889.357058 0.0554 MDMin: 133 22:19:00 -1889.357241 0.0671 MDMin: 134 22:19:01 -1889.357409 0.0444 MDMin: 135 22:19:01 -1889.357609 0.0459 MDMin: 136 22:19:01 -1889.357893 0.0549 MDMin: 137 22:19:02 -1889.358217 0.0698 MDMin: 138 22:19:02 -1889.358467 0.0480 MDMin: 139 22:19:02 -1889.358772 0.0470 MDMin: 140 22:19:03 -1889.359206 0.0550 MDMin: 141 22:19:03 -1889.359693 0.0728 MDMin: 142 22:19:04 -1889.360107 0.0562 MDMin: 143 22:19:04 -1889.360569 0.0499 MDMin: 144 22:19:05 -1889.361223 0.0560 MDMin: 145 22:19:05 -1889.362002 0.0768 MDMin: 146 22:19:05 -1889.362701 0.0681 MDMin: 147 22:19:06 -1889.363412 0.0569 MDMin: 148 22:19:06 -1889.364392 0.0625 MDMin: 149 22:19:06 -1889.365621 0.0881 MDMin: 150 22:19:07 -1889.366794 0.0916 MDMin: 151 22:19:07 -1889.367915 0.0723 MDMin: 152 22:19:08 -1889.369384 0.0776 MDMin: 153 22:19:08 -1889.371278 0.1036 MDMin: 154 22:19:08 -1889.373207 0.1237 MDMin: 155 22:19:09 -1889.375011 0.0969 MDMin: 156 22:19:09 -1889.377218 0.1030 MDMin: 157 22:19:09 -1889.380088 0.1301 MDMin: 158 22:19:10 -1889.383180 0.1678 MDMin: 159 22:19:10 -1889.386109 0.1448 MDMin: 160 22:19:11 -1889.389457 0.1450 MDMin: 161 22:19:11 -1889.393757 0.1780 MDMin: 162 22:19:11 -1889.398597 0.2296 MDMin: 163 22:19:12 -1889.403321 0.2217 MDMin: 164 22:19:12 -1889.408454 0.2116 MDMin: 165 22:19:13 -1889.414874 0.2503 MDMin: 166 22:19:13 -1889.422309 0.3157 MDMin: 167 22:19:13 -1889.429825 0.3301 MDMin: 168 22:19:13 -1889.437771 0.3105 MDMin: 169 22:19:14 -1889.447377 0.3526 MDMin: 170 22:19:14 -1889.458638 0.4265 MDMin: 171 22:19:14 -1889.470403 0.4652 MDMin: 172 22:19:15 -1889.482752 0.4384 MDMin: 173 22:19:15 -1889.497190 0.4786 MDMin: 174 22:19:16 -1889.514082 0.5468 MDMin: 175 22:19:16 -1889.532201 0.6020 MDMin: 176 22:19:16 -1889.551321 0.5681 MDMin: 177 22:19:16 -1889.573059 0.5996 MDMin: 178 22:19:17 -1889.598179 0.6419 MDMin: 179 22:19:17 -1889.625555 0.6985 MDMin: 180 22:19:18 -1889.654718 0.6594 MDMin: 181 22:19:18 -1889.687234 0.6819 MDMin: 182 22:19:18 -1889.724223 0.7490 MDMin: 183 22:19:19 -1889.764873 0.7988 MDMin: 184 22:19:19 -1889.808691 0.8165 MDMin: 185 22:19:19 -1889.857128 0.8392 MDMin: 186 22:19:20 -1889.911539 0.8952 MDMin: 187 22:19:20 -1889.971648 0.9438 MDMin: 188 22:19:21 -1890.037270 0.9723 MDMin: 189 22:19:21 -1890.109702 1.0015 MDMin: 190 22:19:21 -1890.190311 1.0456 MDMin: 191 22:19:22 -1890.279405 1.0836 MDMin: 192 22:19:22 -1890.377284 1.1081 MDMin: 193 22:19:23 -1890.485063 1.1295 MDMin: 194 22:19:23 -1890.603910 1.1607 MDMin: 195 22:19:23 -1890.734506 1.1991 MDMin: 196 22:19:24 -1890.877483 1.2495 MDMin: 197 22:19:24 -1891.033717 1.3121 MDMin: 198 22:19:24 -1891.204129 1.3668 MDMin: 199 22:19:25 -1891.311755 1.4191 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1891.587739 Iterations: 15 Function evaluations: 30 Formation Energy: 2.53581947928 Migration Energy: -1.0488182362 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:19:32 -3003.482503 3.6696 MDMin: 1 22:19:33 -3004.630116 1.6213 MDMin: 2 22:19:33 -3005.128388 0.8025 MDMin: 3 22:19:34 -3005.308401 0.5893 MDMin: 4 22:19:34 -3005.439887 0.5134 MDMin: 5 22:19:35 -3005.533489 0.2340 MDMin: 6 22:19:35 -3005.564137 0.3825 MDMin: 7 22:19:36 -3005.589975 0.2534 MDMin: 8 22:19:36 -3005.614877 0.1810 MDMin: 9 22:19:37 -3005.633115 0.2160 MDMin: 10 22:19:37 -3005.648225 0.1504 MDMin: 11 22:19:38 -3005.660700 0.1309 MDMin: 12 22:19:38 -3005.673001 0.1190 MDMin: 13 22:19:39 -3005.682670 0.1820 MDMin: 14 22:19:39 -3005.692162 0.0903 MDMin: 15 22:19:40 -3005.699908 0.0894 MDMin: 16 22:19:40 -3005.707521 0.1082 MDMin: 17 22:19:41 -3005.713250 0.1672 MDMin: 18 22:19:42 -3005.719996 0.0940 MDMin: 19 22:19:42 -3005.725163 0.0796 MDMin: 20 22:19:43 -3005.730077 0.0997 MDMin: 21 22:19:43 -3005.733454 0.1626 MDMin: 22 22:19:44 -3005.738252 0.1143 MDMin: 23 22:19:44 -3005.742230 0.0770 MDMin: 24 22:19:45 -3005.745556 0.0915 MDMin: 25 22:19:45 -3005.747582 0.1573 MDMin: 26 22:19:46 -3005.750471 0.1460 MDMin: 27 22:19:46 -3005.754275 0.0758 MDMin: 28 22:19:47 -3005.756646 0.0799 MDMin: 29 22:19:48 -3005.758197 0.1374 MDMin: 30 22:19:48 -3005.759808 0.1519 MDMin: 31 22:19:49 -3005.763116 0.0807 MDMin: 32 22:19:49 -3005.764864 0.0792 MDMin: 33 22:19:50 -3005.766476 0.1467 MDMin: 34 22:19:51 -3005.767819 0.1779 MDMin: 35 22:19:51 -3005.769634 0.1137 MDMin: 36 22:19:52 -3005.770884 0.0881 MDMin: 37 22:19:52 -3005.772222 0.1546 MDMin: 38 22:19:53 -3005.773428 0.1921 MDMin: 39 22:19:53 -3005.774442 0.1408 MDMin: 40 22:19:54 -3005.775347 0.0948 MDMin: 41 22:19:55 -3005.776388 0.1440 MDMin: 42 22:19:55 -3005.777386 0.1810 MDMin: 43 22:19:55 -3005.778144 0.1565 MDMin: 44 22:19:56 -3005.778809 0.0994 MDMin: 45 22:19:57 -3005.779594 0.1349 MDMin: 46 22:19:57 -3005.780416 0.1882 MDMin: 47 22:19:58 -3005.781033 0.1914 MDMin: 48 22:19:58 -3005.781552 0.1260 MDMin: 49 22:19:59 -3005.782163 0.1490 MDMin: 50 22:19:59 -3005.782813 0.2013 MDMin: 51 22:20:00 -3005.783345 0.2189 MDMin: 52 22:20:00 -3005.783762 0.1417 MDMin: 53 22:20:01 -3005.784237 0.1503 MDMin: 54 22:20:01 -3005.784758 0.1944 MDMin: 55 22:20:02 -3005.785206 0.2209 MDMin: 56 22:20:03 -3005.785552 0.1545 MDMin: 57 22:20:03 -3005.785927 0.1428 MDMin: 58 22:20:04 -3005.786351 0.2006 MDMin: 59 22:20:04 -3005.786723 0.2151 MDMin: 60 22:20:05 -3005.787013 0.1746 MDMin: 61 22:20:05 -3005.787313 0.1470 MDMin: 62 22:20:06 -3005.787653 0.1980 MDMin: 63 22:20:06 -3005.787963 0.2141 MDMin: 64 22:20:07 -3005.788206 0.1782 MDMin: 65 22:20:08 -3005.788450 0.1448 MDMin: 66 22:20:08 -3005.788726 0.1816 MDMin: 67 22:20:09 -3005.788985 0.2168 MDMin: 68 22:20:09 -3005.789193 0.1712 MDMin: 69 22:20:10 -3005.789393 0.1591 MDMin: 70 22:20:10 -3005.789618 0.1725 MDMin: 71 22:20:11 -3005.789838 0.2273 MDMin: 72 22:20:12 -3005.790017 0.1873 MDMin: 73 22:20:12 -3005.790185 0.1719 MDMin: 74 22:20:13 -3005.790369 0.1922 MDMin: 75 22:20:13 -3005.790554 0.2322 MDMin: 76 22:20:14 -3005.790710 0.2395 MDMin: 77 22:20:14 -3005.790851 0.1931 MDMin: 78 22:20:15 -3005.791002 0.2311 MDMin: 79 22:20:15 -3005.791156 0.2577 MDMin: 80 22:20:16 -3005.791291 0.2891 MDMin: 81 22:20:16 -3005.791411 0.2351 MDMin: 82 22:20:17 -3005.791535 0.2614 MDMin: 83 22:20:17 -3005.791663 0.2803 MDMin: 84 22:20:18 -3005.791778 0.3137 MDMin: 85 22:20:18 -3005.791881 0.2746 MDMin: 86 22:20:19 -3005.791984 0.2669 MDMin: 87 22:20:19 -3005.792091 0.3167 MDMin: 88 22:20:20 -3005.792189 0.3022 MDMin: 89 22:20:20 -3005.792277 0.2907 MDMin: 90 22:20:21 -3005.792365 0.2558 MDMin: 91 22:20:21 -3005.792456 0.3085 MDMin: 92 22:20:22 -3005.792541 0.2843 MDMin: 93 22:20:23 -3005.792615 0.2572 MDMin: 94 22:20:23 -3005.792691 0.2215 MDMin: 95 22:20:24 -3005.792771 0.2649 MDMin: 96 22:20:24 -3005.792844 0.2348 MDMin: 97 22:20:25 -3005.792907 0.1985 MDMin: 98 22:20:25 -3005.792975 0.1729 MDMin: 99 22:20:26 -3005.793048 0.2129 MDMin: 100 22:20:26 -3005.793111 0.1800 MDMin: 101 22:20:27 -3005.793167 0.1436 MDMin: 102 22:20:27 -3005.793231 0.1309 MDMin: 103 22:20:28 -3005.793298 0.1712 MDMin: 104 22:20:29 -3005.793355 0.1386 MDMin: 105 22:20:29 -3005.793405 0.1072 MDMin: 106 22:20:30 -3005.793466 0.1035 MDMin: 107 22:20:30 -3005.793531 0.1452 MDMin: 108 22:20:31 -3005.793584 0.1177 MDMin: 109 22:20:31 -3005.793631 0.0893 MDMin: 110 22:20:32 -3005.793690 0.0887 MDMin: 111 22:20:32 -3005.793754 0.1315 MDMin: 112 22:20:33 -3005.793808 0.1146 MDMin: 113 22:20:33 -3005.793854 0.0914 MDMin: 114 22:20:34 -3005.793911 0.0890 MDMin: 115 22:20:35 -3005.793978 0.1429 MDMin: 116 22:20:35 -3005.794035 0.1383 MDMin: 117 22:20:36 -3005.794083 0.1101 MDMin: 118 22:20:36 -3005.794142 0.1017 MDMin: 119 22:20:37 -3005.794213 0.1609 MDMin: 120 22:20:37 -3005.794278 0.1705 MDMin: 121 22:20:38 -3005.794333 0.1390 MDMin: 122 22:20:39 -3005.794397 0.1225 MDMin: 123 22:20:39 -3005.794476 0.1822 MDMin: 124 22:20:40 -3005.794554 0.2085 MDMin: 125 22:20:40 -3005.794622 0.1804 MDMin: 126 22:20:41 -3005.794697 0.1534 MDMin: 127 22:20:41 -3005.794790 0.2087 MDMin: 128 22:20:42 -3005.794888 0.2516 MDMin: 129 22:20:42 -3005.794977 0.2354 MDMin: 130 22:20:43 -3005.795069 0.1979 MDMin: 131 22:20:44 -3005.795183 0.2434 MDMin: 132 22:20:44 -3005.795309 0.3013 MDMin: 133 22:20:45 -3005.795430 0.3031 MDMin: 134 22:20:45 -3005.795550 0.2605 MDMin: 135 22:20:46 -3005.795695 0.2909 MDMin: 136 22:20:46 -3005.795862 0.3601 MDMin: 137 22:20:47 -3005.796029 0.3812 MDMin: 138 22:20:48 -3005.796195 0.3447 MDMin: 139 22:20:48 -3005.796386 0.3547 MDMin: 140 22:20:49 -3005.796609 0.4300 MDMin: 141 22:20:49 -3005.796838 0.4663 MDMin: 142 22:20:50 -3005.797048 0.4491 MDMin: 143 22:20:50 -3005.797276 0.4352 MDMin: 144 22:20:50 -3005.797569 0.5112 MDMin: 145 22:20:51 -3005.797859 0.5531 MDMin: 146 22:20:52 -3005.798152 0.5629 MDMin: 147 22:20:52 -3005.798498 0.5250 MDMin: 148 22:20:53 -3005.798864 0.5956 MDMin: 149 22:20:53 -3005.799268 0.6299 MDMin: 150 22:20:54 -3005.799682 0.6618 MDMin: 151 22:20:54 -3005.800171 0.6014 MDMin: 152 22:20:55 -3005.800680 0.6591 MDMin: 153 22:20:55 -3005.801247 0.6736 MDMin: 154 22:20:56 -3005.801840 0.7111 MDMin: 155 22:20:57 -3005.802522 0.6307 MDMin: 156 22:20:57 -3005.803233 0.6678 MDMin: 157 22:20:58 -3005.804026 0.6592 MDMin: 158 22:20:58 -3005.804865 0.6842 MDMin: 159 22:20:59 -3005.805750 0.5906 MDMin: 160 22:20:59 -3005.806739 0.6058 MDMin: 161 22:21:00 -3005.807846 0.5827 MDMin: 162 22:21:01 -3005.809017 0.5892 MDMin: 163 22:21:01 -3005.810248 0.4942 MDMin: 164 22:21:02 -3005.811629 0.4958 MDMin: 165 22:21:02 -3005.813178 0.4714 MDMin: 166 22:21:03 -3005.814806 0.4650 MDMin: 167 22:21:03 -3005.816515 0.3798 MDMin: 168 22:21:04 -3005.818452 0.3804 MDMin: 169 22:21:04 -3005.820635 0.3632 MDMin: 170 22:21:05 -3005.822906 0.3534 MDMin: 171 22:21:05 -3005.825291 0.2836 MDMin: 172 22:21:06 -3005.828037 0.2909 MDMin: 173 22:21:06 -3005.831144 0.2833 MDMin: 174 22:21:07 -3005.834345 0.2778 MDMin: 175 22:21:07 -3005.837710 0.2228 MDMin: 176 22:21:08 -3005.841637 0.2374 MDMin: 177 22:21:08 -3005.846102 0.2386 MDMin: 178 22:21:08 -3005.850683 0.2416 MDMin: 179 22:21:09 -3005.855487 0.1970 MDMin: 180 22:21:09 -3005.861100 0.2154 MDMin: 181 22:21:09 -3005.867518 0.2223 MDMin: 182 22:21:10 -3005.874147 0.2354 MDMin: 183 22:21:10 -3005.881037 0.1962 MDMin: 184 22:21:11 -3005.888992 0.2212 MDMin: 185 22:21:11 -3005.898144 0.2231 MDMin: 186 22:21:12 -3005.907733 0.2693 MDMin: 187 22:21:12 -3005.917620 0.2232 MDMin: 188 22:21:13 -3005.928813 0.2657 MDMin: 189 22:21:13 -3005.941728 0.2639 MDMin: 190 22:21:13 -3005.955497 0.3268 MDMin: 191 22:21:14 -3005.969669 0.2829 MDMin: 192 22:21:14 -3005.985377 0.3216 MDMin: 193 22:21:15 -3006.003443 0.3258 MDMin: 194 22:21:15 -3006.023004 0.3917 MDMin: 195 22:21:15 -3006.043187 0.3595 MDMin: 196 22:21:16 -3006.065112 0.3837 MDMin: 197 22:21:16 -3006.090093 0.3900 MDMin: 198 22:21:17 -3006.117380 0.4489 MDMin: 199 22:21:17 -3006.145649 0.4250 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3006.161879 Iterations: 16 Function evaluations: 32 Formation Energy: 1.63803016919 Migration Energy: 0.91516488779 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6531350746174667, 2.95291246346369] [6, -1.0488182362041698, 2.5358194792763697] [7, 0.915164887789615, 1.638030169186095] [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: [0.6531350746174667, -1.0488182362041698] Fitting Results: (array([ -3.38666619, 504.97515816]), 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: [-1.0488182362041698, 0.915164887789615] Fitting Results: (array([ 4.25548264, -1145.72898969]), 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: [0.6531350746174667, -1.0488182362041698, 0.915164887789615] Fitting Results: (array([ 0.03929057, 25.83518154]), array([2.26524525]), 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: [2.95291246346369, 2.5358194792763697] Fitting Results: (array([ 1.96288956, 123.75286344]), 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: [2.5358194792763697, 1.638030169186095] Fitting Results: (array([1.11081421e-01, 5.23743421e+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: [2.95291246346369, 2.5358194792763697, 1.638030169186095] Fitting Results: (array([ 1.13272847, 239.85571955]), array([0.13300753]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [4.255482641983769, 4.216192067920876] Vacancy Formation Energy: [0.11108142131602106, 1.0216470449558697] FIRE Uncertainty: 3.22359528582e-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" 4.255482641983769 "source-unit" "eV" "source-std-uncert-value" 4.216192067920876 } "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" 4.46878841519 "source-unit" "angstrom" } "host-b" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-c" { "source-value" 4.46878841519 "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" 0.11108142131602106 "source-unit" "eV" "source-std-uncert-value" 1.0216470449558697 } "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" 4.46878841519 "source-unit" "angstrom" } "host-b" { "source-value" 4.46878841519 "source-unit" "angstrom" } "host-c" { "source-value" 4.46878841519 "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" -8.784569560201009 "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" 4.46878841519 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.46878841519 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.46878841519 "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" ] } } ]