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: Ti MEAM_LAMMPS_JeongParkDo_2018_PdTi__MO_086900950763_002 hcp [2.920000002533201, 4.76834003675462] 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 10:30:03 -1209.372482 1.5054 MDMin: 1 10:30:03 -1209.455210 1.1651 MDMin: 2 10:30:04 -1209.658939 0.6609 MDMin: 3 10:30:05 -1209.836677 0.6569 MDMin: 4 10:30:06 -1209.935594 0.8253 MDMin: 5 10:30:07 -1209.982505 0.4805 MDMin: 6 10:30:08 -1210.002775 0.4320 MDMin: 7 10:30:08 -1210.003951 0.6331 MDMin: 8 10:30:09 -1210.006355 0.6640 MDMin: 9 10:30:10 -1210.007022 0.6628 MDMin: 10 10:30:11 -1210.005993 0.7843 MDMin: 11 10:30:13 -1210.008173 0.7778 MDMin: 12 10:30:14 -1210.004051 0.6692 MDMin: 13 10:30:15 -1210.005546 0.5700 MDMin: 14 10:30:16 -1210.011239 0.3921 MDMin: 15 10:30:17 -1210.018638 0.3562 MDMin: 16 10:30:17 -1210.019091 0.3362 MDMin: 17 10:30:18 -1210.016196 0.3713 MDMin: 18 10:30:20 -1210.017744 0.3320 MDMin: 19 10:30:20 -1210.021504 0.3045 MDMin: 20 10:30:21 -1210.022089 0.3664 MDMin: 21 10:30:22 -1210.021209 0.3376 MDMin: 22 10:30:23 -1210.021528 0.3003 MDMin: 23 10:30:24 -1210.023728 0.1870 MDMin: 24 10:30:25 -1210.023932 0.1532 MDMin: 25 10:30:25 -1210.023607 0.1351 MDMin: 26 10:30:26 -1210.022915 0.1768 MDMin: 27 10:30:27 -1210.024313 0.0745 MDMin: 28 10:30:28 -1210.024349 0.0661 MDMin: 29 10:30:29 -1210.024146 0.0848 MDMin: 30 10:30:30 -1210.023176 0.1451 MDMin: 31 10:30:31 -1210.024283 0.0504 MDMin: 32 10:30:32 -1210.024311 0.0395 MDMin: 33 10:30:33 -1210.024201 0.0512 MDMin: 34 10:30:34 -1210.023705 0.0898 MDMin: 35 10:30:35 -1210.023705 0.0960 MDMin: 36 10:30:37 -1210.024141 0.0243 MDMin: 37 10:30:38 -1210.024078 0.0216 MDMin: 38 10:30:39 -1210.023973 0.0191 MDMin: 39 10:30:41 -1210.023810 0.0182 MDMin: 40 10:30:42 -1210.023481 0.0505 MDMin: 41 10:30:43 -1210.021160 0.1866 MDMin: 42 10:30:43 -1210.023153 0.0610 MDMin: 43 10:30:44 -1210.022791 0.1002 MDMin: 44 10:30:45 -1210.023301 0.0406 MDMin: 45 10:30:46 -1210.023262 0.0343 MDMin: 46 10:30:47 -1210.023274 0.0591 MDMin: 47 10:30:49 -1210.023374 0.0949 MDMin: 48 10:30:50 -1210.023726 0.0695 MDMin: 49 10:30:51 -1210.024058 0.0789 MDMin: 50 10:30:52 -1210.024081 0.1060 MDMin: 51 10:30:53 -1210.023999 0.1271 MDMin: 52 10:30:54 -1210.023895 0.0342 MDMin: 53 10:30:55 -1210.023670 0.0825 MDMin: 54 10:30:55 -1210.023274 0.0633 MDMin: 55 10:30:56 -1210.022732 0.1846 MDMin: 56 10:30:57 -1210.022411 0.1288 MDMin: 57 10:30:59 -1210.022245 0.0860 MDMin: 58 10:31:00 -1210.021856 0.1145 MDMin: 59 10:31:01 -1210.021290 0.1751 MDMin: 60 10:31:02 -1210.020625 0.2729 MDMin: 61 10:31:04 -1210.019925 0.3246 MDMin: 62 10:31:05 -1210.016698 0.3820 MDMin: 63 10:31:07 -1210.020229 0.1882 MDMin: 64 10:31:08 -1210.019787 0.1240 MDMin: 65 10:31:10 -1210.019060 0.1072 MDMin: 66 10:31:12 -1210.018503 0.3041 MDMin: 67 10:31:12 -1210.018347 0.1041 MDMin: 68 10:31:12 -1210.017987 0.1299 MDMin: 69 10:31:14 -1210.017473 0.1065 MDMin: 70 10:31:15 -1210.016842 0.1957 MDMin: 71 10:31:16 -1210.016517 0.2336 MDMin: 72 10:31:18 -1210.016369 0.2743 MDMin: 73 10:31:19 -1210.016081 0.3202 MDMin: 74 10:31:20 -1210.015659 0.3017 MDMin: 75 10:31:21 -1210.015254 0.2565 MDMin: 76 10:31:22 -1210.015151 0.1728 MDMin: 77 10:31:24 -1210.014818 0.1131 MDMin: 78 10:31:25 -1210.014242 0.0530 MDMin: 79 10:31:26 -1210.013576 0.1676 MDMin: 80 10:31:27 -1210.013451 0.0226 MDMin: 81 10:31:29 -1210.013094 0.0220 MDMin: 82 10:31:29 -1210.012585 0.0441 MDMin: 83 10:31:30 -1210.012130 0.0796 MDMin: 84 10:31:31 -1210.012011 0.0196 MDMin: 85 10:31:32 -1210.011677 0.0188 MDMin: 86 10:31:33 -1210.011162 0.0193 MDMin: 87 10:31:33 -1210.010522 0.0499 MDMin: 88 10:31:35 -1210.010199 0.0708 MDMin: 89 10:31:36 -1210.010114 0.0302 MDMin: 90 10:31:37 -1210.009819 0.0329 MDMin: 91 10:31:38 -1210.009537 0.0401 MDMin: 92 10:31:39 -1210.009288 0.0348 MDMin: 93 10:31:40 -1210.009057 0.0318 MDMin: 94 10:31:41 -1210.008804 0.0292 MDMin: 95 10:31:42 -1210.008543 0.0345 MDMin: 96 10:31:43 -1210.008299 0.0318 MDMin: 97 10:31:44 -1210.008078 0.0301 MDMin: 98 10:31:45 -1210.007846 0.0271 MDMin: 99 10:31:46 -1210.007601 0.0321 MDMin: 100 10:31:47 -1210.007365 0.0322 MDMin: 101 10:31:48 -1210.007154 0.0321 MDMin: 102 10:31:50 -1210.006946 0.0283 MDMin: 103 10:31:51 -1210.006724 0.0326 MDMin: 104 10:31:52 -1210.006503 0.0348 MDMin: 105 10:31:53 -1210.006299 0.0383 MDMin: 106 10:31:54 -1210.006111 0.0347 MDMin: 107 10:31:55 -1210.005915 0.0387 MDMin: 108 10:31:56 -1210.005718 0.0422 MDMin: 109 10:31:57 -1210.005521 0.0521 MDMin: 110 10:31:58 -1210.005345 0.0537 MDMin: 111 10:32:00 -1210.005166 0.0631 MDMin: 112 10:32:01 -1210.004997 0.0726 MDMin: 113 10:32:03 -1210.004813 0.1007 MDMin: 114 10:32:03 -1210.004652 0.1446 MDMin: 115 10:32:04 -1210.004471 0.2087 MDMin: 116 10:32:05 -1210.004328 0.2826 MDMin: 117 10:32:06 -1210.004144 0.3196 MDMin: 118 10:32:08 -1210.004040 0.3209 MDMin: 119 10:32:09 -1210.003973 0.2419 MDMin: 120 10:32:11 -1210.003956 0.1556 MDMin: 121 10:32:11 -1210.003750 0.1107 MDMin: 122 10:32:12 -1210.003470 0.2040 MDMin: 123 10:32:14 -1210.003417 0.1016 MDMin: 124 10:32:14 -1210.003319 0.0388 MDMin: 125 10:32:16 -1210.003098 0.0436 MDMin: 126 10:32:16 -1210.002781 0.0915 MDMin: 127 10:32:17 -1210.002487 0.1677 MDMin: 128 10:32:18 -1210.002469 0.0878 MDMin: 129 10:32:19 -1210.002287 0.1123 MDMin: 130 10:32:19 -1210.002025 0.1593 MDMin: 131 10:32:21 -1210.001694 0.2229 MDMin: 132 10:32:22 -1210.001363 0.2574 MDMin: 133 10:32:24 -1210.001402 0.2506 MDMin: 134 10:32:25 -1210.001491 0.2305 MDMin: 135 10:32:26 -1210.001754 0.1744 MDMin: 136 10:32:27 -1210.004205 0.1617 MDMin: 137 10:32:29 -1210.010340 0.1886 MDMin: 138 10:32:30 -1210.017154 0.1721 MDMin: 139 10:32:31 -1210.021331 0.1804 MDMin: 140 10:32:32 -1210.022499 0.1694 MDMin: 141 10:32:33 -1210.022898 0.1945 MDMin: 142 10:32:35 -1210.024060 0.2345 MDMin: 143 10:32:36 -1210.027062 0.1174 MDMin: 144 10:32:38 -1210.028673 0.1216 MDMin: 145 10:32:39 -1210.030039 0.1671 MDMin: 146 10:32:39 -1210.029953 0.2509 MDMin: 147 10:32:40 -1210.030372 0.2422 MDMin: 148 10:32:41 -1210.033661 0.2421 MDMin: 149 10:32:42 -1210.034286 0.2094 MDMin: 150 10:32:42 -1210.033786 0.2001 MDMin: 151 10:32:44 -1210.033080 0.2179 MDMin: 152 10:32:45 -1210.035681 0.0863 MDMin: 153 10:32:46 -1210.035846 0.0929 MDMin: 154 10:32:47 -1210.035553 0.1274 MDMin: 155 10:32:48 -1210.036184 0.0878 MDMin: 156 10:32:49 -1210.036464 0.0509 MDMin: 157 10:32:51 -1210.036497 0.0617 MDMin: 158 10:32:53 -1210.036271 0.0910 MDMin: 159 10:32:54 -1210.036253 0.1004 MDMin: 160 10:32:54 -1210.036605 0.0451 MDMin: 161 10:32:55 -1210.036621 0.0419 MDMin: 162 10:32:55 -1210.036474 0.0627 MDMin: 163 10:32:56 -1210.036169 0.1004 MDMin: 164 10:32:57 -1210.036449 0.0552 MDMin: 165 10:32:59 -1210.036535 0.0302 MDMin: 166 10:33:00 -1210.036458 0.0388 MDMin: 167 10:33:01 -1210.036217 0.0735 MDMin: 168 10:33:01 -1210.036078 0.0814 MDMin: 169 10:33:01 -1210.036382 0.0154 MDMin: 170 10:33:02 -1210.036332 0.0175 MDMin: 171 10:33:03 -1210.036205 0.0377 MDMin: 172 10:33:04 -1210.035785 0.0891 MDMin: 173 10:33:05 -1210.036062 0.0440 MDMin: 174 10:33:06 -1210.036120 0.0153 MDMin: 175 10:33:07 -1210.036065 0.0161 MDMin: 176 10:33:08 -1210.035939 0.0371 MDMin: 177 10:33:09 -1210.035595 0.0848 MDMin: 178 10:33:09 -1210.035871 0.0270 MDMin: 179 10:33:11 -1210.035866 0.0154 MDMin: 180 10:33:13 -1210.035804 0.0205 MDMin: 181 10:33:13 -1210.035660 0.0450 MDMin: 182 10:33:14 -1210.035491 0.0659 MDMin: 183 10:33:16 -1210.035689 0.0156 MDMin: 184 10:33:17 -1210.035648 0.0157 MDMin: 185 10:33:18 -1210.035583 0.0159 MDMin: 186 10:33:18 -1210.035471 0.0263 MDMin: 187 10:33:18 -1210.035075 0.0879 MDMin: 188 10:33:18 -1210.035417 0.0170 MDMin: 189 10:33:19 -1210.035382 0.0174 MDMin: 190 10:33:20 -1210.035327 0.0182 MDMin: 191 10:33:22 -1210.035225 0.0274 MDMin: 192 10:33:23 -1210.034852 0.0830 MDMin: 193 10:33:24 -1210.035185 0.0226 MDMin: 194 10:33:24 -1210.035160 0.0241 MDMin: 195 10:33:26 -1210.035112 0.0271 MDMin: 196 10:33:28 -1210.035001 0.0400 MDMin: 197 10:33:29 -1210.034822 0.0690 MDMin: 198 10:33:30 -1210.034997 0.0421 MDMin: 199 10:33:32 -1210.034988 0.0488 MDMin: 200 10:33:32 -1210.034932 0.0613 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1210.034809 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7851336325902594 Migration Energy: 0.8100573621809417 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:33:34 -2095.713070 1.5059 MDMin: 1 10:33:35 -2095.795795 1.1658 MDMin: 2 10:33:37 -2095.999403 0.6605 MDMin: 3 10:33:37 -2096.178379 0.6576 MDMin: 4 10:33:39 -2096.276295 0.8272 MDMin: 5 10:33:40 -2096.326299 0.4829 MDMin: 6 10:33:42 -2096.344472 0.4305 MDMin: 7 10:33:43 -2096.345258 0.6244 MDMin: 8 10:33:45 -2096.347711 0.6556 MDMin: 9 10:33:46 -2096.348879 0.6537 MDMin: 10 10:33:47 -2096.347641 0.7896 MDMin: 11 10:33:49 -2096.349586 0.7789 MDMin: 12 10:33:50 -2096.345448 0.6640 MDMin: 13 10:33:51 -2096.348794 0.5608 MDMin: 14 10:33:51 -2096.352649 0.3925 MDMin: 15 10:33:52 -2096.360298 0.3565 MDMin: 16 10:33:53 -2096.360765 0.3348 MDMin: 17 10:33:53 -2096.357803 0.3747 MDMin: 18 10:33:54 -2096.359368 0.3252 MDMin: 19 10:33:55 -2096.363151 0.3002 MDMin: 20 10:33:56 -2096.363665 0.3649 MDMin: 21 10:33:57 -2096.362744 0.3432 MDMin: 22 10:33:57 -2096.363025 0.3124 MDMin: 23 10:33:59 -2096.365107 0.1914 MDMin: 24 10:34:00 -2096.365353 0.1703 MDMin: 25 10:34:01 -2096.364928 0.1447 MDMin: 26 10:34:02 -2096.364453 0.1673 MDMin: 27 10:34:03 -2096.365813 0.0695 MDMin: 28 10:34:05 -2096.365797 0.0619 MDMin: 29 10:34:06 -2096.365572 0.0779 MDMin: 30 10:34:07 -2096.363909 0.1765 MDMin: 31 10:34:09 -2096.365546 0.0557 MDMin: 32 10:34:10 -2096.365610 0.0368 MDMin: 33 10:34:11 -2096.365514 0.0372 MDMin: 34 10:34:12 -2096.365136 0.0659 MDMin: 35 10:34:13 -2096.364345 0.1356 MDMin: 36 10:34:14 -2096.365293 0.0215 MDMin: 37 10:34:15 -2096.365191 0.0197 MDMin: 38 10:34:17 -2096.364953 0.0538 MDMin: 39 10:34:18 -2096.364200 0.1100 MDMin: 40 10:34:19 -2096.364873 0.0279 MDMin: 41 10:34:20 -2096.364816 0.0177 MDMin: 42 10:34:22 -2096.364678 0.0333 MDMin: 43 10:34:23 -2096.364316 0.0642 MDMin: 44 10:34:24 -2096.364190 0.0764 MDMin: 45 10:34:25 -2096.364460 0.0192 MDMin: 46 10:34:26 -2096.364369 0.0198 MDMin: 47 10:34:27 -2096.364229 0.0212 MDMin: 48 10:34:28 -2096.364040 0.0241 MDMin: 49 10:34:29 -2096.363548 0.1017 MDMin: 50 10:34:30 -2096.363723 0.0788 MDMin: 51 10:34:31 -2096.364014 0.0797 MDMin: 52 10:34:32 -2096.364408 0.0666 MDMin: 53 10:34:33 -2096.364770 0.0517 MDMin: 54 10:34:35 -2096.364766 0.0750 MDMin: 55 10:34:36 -2096.363591 0.1351 MDMin: 56 10:34:38 -2096.364697 0.1170 MDMin: 57 10:34:39 -2096.364489 0.1578 MDMin: 58 10:34:40 -2096.364123 0.2356 MDMin: 59 10:34:41 -2096.363661 0.3236 MDMin: 60 10:34:42 -2096.363110 0.2735 MDMin: 61 10:34:43 -2096.362265 0.3663 MDMin: 62 10:34:45 -2096.362554 0.2318 MDMin: 63 10:34:46 -2096.362543 0.0850 MDMin: 64 10:34:47 -2096.362509 0.0948 MDMin: 65 10:34:48 -2096.362509 0.1912 MDMin: 66 10:34:49 -2096.362534 0.2289 MDMin: 67 10:34:50 -2096.362590 0.1001 MDMin: 68 10:34:50 -2096.362642 0.0997 MDMin: 69 10:34:51 -2096.362728 0.1588 MDMin: 70 10:34:52 -2096.362807 0.2436 MDMin: 71 10:34:53 -2096.362906 0.3035 MDMin: 72 10:34:54 -2096.362985 0.3120 MDMin: 73 10:34:55 -2096.363062 0.3338 MDMin: 74 10:34:56 -2096.363105 0.2896 MDMin: 75 10:34:57 -2096.363170 0.3347 MDMin: 76 10:34:58 -2096.363264 0.1776 MDMin: 77 10:34:59 -2096.363282 0.1225 MDMin: 78 10:35:00 -2096.363257 0.1618 MDMin: 79 10:35:01 -2096.363252 0.1993 MDMin: 80 10:35:02 -2096.363316 0.0405 MDMin: 81 10:35:03 -2096.363291 0.0388 MDMin: 82 10:35:04 -2096.363215 0.0409 MDMin: 83 10:35:05 -2096.362903 0.1328 MDMin: 84 10:35:06 -2096.362615 0.1505 MDMin: 85 10:35:08 -2096.363010 0.0673 MDMin: 86 10:35:09 -2096.362930 0.0720 MDMin: 87 10:35:10 -2096.362894 0.0477 MDMin: 88 10:35:11 -2096.362836 0.0437 MDMin: 89 10:35:12 -2096.362720 0.0528 MDMin: 90 10:35:13 -2096.362596 0.0599 MDMin: 91 10:35:14 -2096.362553 0.0549 MDMin: 92 10:35:14 -2096.362523 0.0429 MDMin: 93 10:35:15 -2096.362410 0.0498 MDMin: 94 10:35:15 -2096.362262 0.0586 MDMin: 95 10:35:16 -2096.362185 0.0574 MDMin: 96 10:35:17 -2096.362179 0.0392 MDMin: 97 10:35:18 -2096.362081 0.0426 MDMin: 98 10:35:18 -2096.361928 0.0519 MDMin: 99 10:35:19 -2096.361808 0.0577 MDMin: 100 10:35:20 -2096.361811 0.0376 MDMin: 101 10:35:21 -2096.361730 0.0376 MDMin: 102 10:35:22 -2096.361592 0.0452 MDMin: 103 10:35:22 -2096.361444 0.0570 MDMin: 104 10:35:23 -2096.361429 0.0414 MDMin: 105 10:35:24 -2096.361373 0.0371 MDMin: 106 10:35:24 -2096.361261 0.0410 MDMin: 107 10:35:25 -2096.361107 0.0557 MDMin: 108 10:35:26 -2096.361034 0.0528 MDMin: 109 10:35:27 -2096.360998 0.0459 MDMin: 110 10:35:27 -2096.360921 0.0445 MDMin: 111 10:35:27 -2096.360772 0.0591 MDMin: 112 10:35:27 -2096.360606 0.0726 MDMin: 113 10:35:28 -2096.360471 0.0801 MDMin: 114 10:35:29 -2096.360404 0.0800 MDMin: 115 10:35:30 -2096.360186 0.0975 MDMin: 116 10:35:31 -2096.359838 0.1394 MDMin: 117 10:35:33 -2096.359041 0.2020 MDMin: 118 10:35:34 -2096.358126 0.2782 MDMin: 119 10:35:34 -2096.355735 0.3239 MDMin: 120 10:35:35 -2096.354694 0.3677 MDMin: 121 10:35:36 -2096.353511 0.3334 MDMin: 122 10:35:37 -2096.359055 0.1745 MDMin: 123 10:35:38 -2096.358671 0.1318 MDMin: 124 10:35:39 -2096.356553 0.2648 MDMin: 125 10:35:39 -2096.358609 0.1220 MDMin: 126 10:35:41 -2096.359288 0.0437 MDMin: 127 10:35:41 -2096.359252 0.0527 MDMin: 128 10:35:42 -2096.358994 0.0779 MDMin: 129 10:35:43 -2096.357115 0.2042 MDMin: 130 10:35:43 -2096.357891 0.1726 MDMin: 131 10:35:45 -2096.358962 0.1529 MDMin: 132 10:35:46 -2096.358927 0.1912 MDMin: 133 10:35:46 -2096.358417 0.2351 MDMin: 134 10:35:47 -2096.355978 0.2782 MDMin: 135 10:35:49 -2096.354841 0.2784 MDMin: 136 10:35:50 -2096.358868 0.1898 MDMin: 137 10:35:51 -2096.358805 0.1340 MDMin: 138 10:35:52 -2096.357847 0.1506 MDMin: 139 10:35:53 -2096.356039 0.2702 MDMin: 140 10:35:54 -2096.358732 0.0673 MDMin: 141 10:35:55 -2096.358570 0.0882 MDMin: 142 10:35:55 -2096.358296 0.1227 MDMin: 143 10:35:56 -2096.358431 0.1028 MDMin: 144 10:35:57 -2096.358710 0.0919 MDMin: 145 10:35:58 -2096.358608 0.1165 MDMin: 146 10:35:59 -2096.358224 0.1529 MDMin: 147 10:36:00 -2096.357515 0.1928 MDMin: 148 10:36:01 -2096.357805 0.2239 MDMin: 149 10:36:02 -2096.357734 0.2402 MDMin: 150 10:36:02 -2096.357664 0.2315 MDMin: 151 10:36:03 -2096.357115 0.1983 MDMin: 152 10:36:04 -2096.358076 0.1633 MDMin: 153 10:36:05 -2096.358349 0.1302 MDMin: 154 10:36:05 -2096.358396 0.1076 MDMin: 155 10:36:07 -2096.358307 0.1116 MDMin: 156 10:36:08 -2096.358655 0.0780 MDMin: 157 10:36:09 -2096.358734 0.0659 MDMin: 158 10:36:09 -2096.358697 0.0783 MDMin: 159 10:36:10 -2096.358619 0.0879 MDMin: 160 10:36:10 -2096.358818 0.0656 MDMin: 161 10:36:10 -2096.358885 0.0552 MDMin: 162 10:36:10 -2096.358868 0.0660 MDMin: 163 10:36:11 -2096.358795 0.0782 MDMin: 164 10:36:11 -2096.358924 0.0650 MDMin: 165 10:36:12 -2096.359007 0.0513 MDMin: 166 10:36:12 -2096.359018 0.0572 MDMin: 167 10:36:13 -2096.358962 0.0696 MDMin: 168 10:36:14 -2096.359024 0.0668 MDMin: 169 10:36:14 -2096.359122 0.0502 MDMin: 170 10:36:15 -2096.359162 0.0500 MDMin: 171 10:36:16 -2096.359130 0.0606 MDMin: 172 10:36:16 -2096.359139 0.0670 MDMin: 173 10:36:17 -2096.359237 0.0508 MDMin: 174 10:36:17 -2096.359303 0.0440 MDMin: 175 10:36:18 -2096.359297 0.0513 MDMin: 176 10:36:19 -2096.359278 0.0638 MDMin: 177 10:36:19 -2096.359353 0.0523 MDMin: 178 10:36:20 -2096.359443 0.0389 MDMin: 179 10:36:21 -2096.359458 0.0423 MDMin: 180 10:36:21 -2096.359436 0.0576 MDMin: 181 10:36:22 -2096.359473 0.0539 MDMin: 182 10:36:22 -2096.359585 0.0345 MDMin: 183 10:36:23 -2096.359614 0.0343 MDMin: 184 10:36:24 -2096.359602 0.0497 MDMin: 185 10:36:25 -2096.359604 0.0543 MDMin: 186 10:36:25 -2096.359726 0.0316 MDMin: 187 10:36:26 -2096.359763 0.0282 MDMin: 188 10:36:27 -2096.359767 0.0416 MDMin: 189 10:36:28 -2096.359752 0.0519 MDMin: 190 10:36:29 -2096.359863 0.0314 MDMin: 191 10:36:30 -2096.359908 0.0243 MDMin: 192 10:36:31 -2096.359926 0.0339 MDMin: 193 10:36:32 -2096.359915 0.0464 MDMin: 194 10:36:33 -2096.359994 0.0347 MDMin: 195 10:36:34 -2096.360052 0.0219 MDMin: 196 10:36:35 -2096.360081 0.0270 MDMin: 197 10:36:36 -2096.360083 0.0390 MDMin: 198 10:36:36 -2096.360120 0.0398 MDMin: 199 10:36:36 -2096.360194 0.0212 MDMin: 200 10:36:37 -2096.360229 0.0219 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2096.360180 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7837617713457803 Migration Energy: 0.8260577675928289 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:36:40 -3332.692944 1.5067 MDMin: 1 10:36:42 -3332.775673 1.1668 MDMin: 2 10:36:43 -3332.979092 0.6602 MDMin: 3 10:36:44 -3333.158800 0.6580 MDMin: 4 10:36:45 -3333.256164 0.8287 MDMin: 5 10:36:46 -3333.307841 0.4834 MDMin: 6 10:36:47 -3333.325097 0.4281 MDMin: 7 10:36:48 -3333.325623 0.6166 MDMin: 8 10:36:49 -3333.328168 0.6507 MDMin: 9 10:36:50 -3333.329631 0.6481 MDMin: 10 10:36:51 -3333.328271 0.7914 MDMin: 11 10:36:52 -3333.329975 0.7813 MDMin: 12 10:36:52 -3333.325185 0.6676 MDMin: 13 10:36:53 -3333.326029 0.5422 MDMin: 14 10:36:54 -3333.329968 0.3865 MDMin: 15 10:36:55 -3333.341603 0.3540 MDMin: 16 10:36:56 -3333.341635 0.3272 MDMin: 17 10:36:57 -3333.336709 0.4156 MDMin: 18 10:36:57 -3333.337735 0.3563 MDMin: 19 10:36:59 -3333.343127 0.2989 MDMin: 20 10:36:59 -3333.344049 0.3652 MDMin: 21 10:36:59 -3333.342272 0.3188 MDMin: 22 10:36:59 -3333.340035 0.3422 MDMin: 23 10:37:00 -3333.346344 0.1708 MDMin: 24 10:37:00 -3333.346425 0.1319 MDMin: 25 10:37:01 -3333.345134 0.2066 MDMin: 26 10:37:02 -3333.346034 0.0757 MDMin: 27 10:37:03 -3333.346492 0.0543 MDMin: 28 10:37:04 -3333.347127 0.0369 MDMin: 29 10:37:05 -3333.347615 0.0548 MDMin: 30 10:37:05 -3333.347857 0.0459 MDMin: 31 10:37:07 -3333.348015 0.0466 MDMin: 32 10:37:08 -3333.348065 0.0413 MDMin: 33 10:37:08 -3333.348169 0.0423 MDMin: 34 10:37:09 -3333.348204 0.0394 MDMin: 35 10:37:10 -3333.348289 0.0413 MDMin: 36 10:37:11 -3333.348313 0.0394 MDMin: 37 10:37:11 -3333.348384 0.0405 MDMin: 38 10:37:12 -3333.348400 0.0392 MDMin: 39 10:37:13 -3333.348461 0.0400 MDMin: 40 10:37:14 -3333.348469 0.0390 MDMin: 41 10:37:15 -3333.348522 0.0395 MDMin: 42 10:37:16 -3333.348525 0.0388 MDMin: 43 10:37:17 -3333.348571 0.0391 MDMin: 44 10:37:18 -3333.348568 0.0386 MDMin: 45 10:37:19 -3333.348609 0.0388 MDMin: 46 10:37:20 -3333.348601 0.0384 MDMin: 47 10:37:21 -3333.348637 0.0386 MDMin: 48 10:37:22 -3333.348626 0.0382 MDMin: 49 10:37:23 -3333.348658 0.0383 MDMin: 50 10:37:23 -3333.348643 0.0380 MDMin: 51 10:37:24 -3333.348673 0.0381 MDMin: 52 10:37:25 -3333.348654 0.0379 MDMin: 53 10:37:26 -3333.348681 0.0379 MDMin: 54 10:37:27 -3333.348658 0.0377 MDMin: 55 10:37:28 -3333.348683 0.0377 MDMin: 56 10:37:30 -3333.348658 0.0376 MDMin: 57 10:37:31 -3333.348681 0.0376 MDMin: 58 10:37:32 -3333.348652 0.0374 MDMin: 59 10:37:34 -3333.348673 0.0374 MDMin: 60 10:37:35 -3333.348643 0.0373 MDMin: 61 10:37:36 -3333.348662 0.0373 MDMin: 62 10:37:37 -3333.348629 0.0372 MDMin: 63 10:37:38 -3333.348647 0.0371 MDMin: 64 10:37:40 -3333.348611 0.0371 MDMin: 65 10:37:41 -3333.348628 0.0370 MDMin: 66 10:37:41 -3333.348589 0.0370 MDMin: 67 10:37:42 -3333.348606 0.0369 MDMin: 68 10:37:43 -3333.348565 0.0369 MDMin: 69 10:37:44 -3333.348580 0.0368 MDMin: 70 10:37:44 -3333.348536 0.0368 MDMin: 71 10:37:45 -3333.348551 0.0368 MDMin: 72 10:37:45 -3333.348504 0.0367 MDMin: 73 10:37:46 -3333.348518 0.0367 MDMin: 74 10:37:47 -3333.348469 0.0367 MDMin: 75 10:37:48 -3333.348482 0.0367 MDMin: 76 10:37:48 -3333.348429 0.0367 MDMin: 77 10:37:49 -3333.348440 0.0367 MDMin: 78 10:37:50 -3333.348384 0.0390 MDMin: 79 10:37:50 -3333.348393 0.0429 MDMin: 80 10:37:51 -3333.348332 0.0477 MDMin: 81 10:37:52 -3333.348338 0.0541 MDMin: 82 10:37:52 -3333.348270 0.0628 MDMin: 83 10:37:53 -3333.348270 0.0750 MDMin: 84 10:37:53 -3333.348192 0.0930 MDMin: 85 10:37:54 -3333.348181 0.1209 MDMin: 86 10:37:54 -3333.348078 0.1649 MDMin: 87 10:37:54 -3333.348010 0.2310 MDMin: 88 10:37:54 -3333.347718 0.3071 MDMin: 89 10:37:54 -3333.347063 0.3327 MDMin: 90 10:37:55 -3333.346070 0.2764 MDMin: 91 10:37:55 -3333.347825 0.2304 MDMin: 92 10:37:55 -3333.347953 0.1785 MDMin: 93 10:37:56 -3333.347908 0.1192 MDMin: 94 10:37:57 -3333.347790 0.1027 MDMin: 95 10:37:59 -3333.348044 0.0671 MDMin: 96 10:37:59 -3333.347758 0.0449 MDMin: 97 10:38:00 -3333.347917 0.0508 MDMin: 98 10:38:01 -3333.347519 0.0802 MDMin: 99 10:38:02 -3333.347688 0.0767 MDMin: 100 10:38:03 -3333.347429 0.1039 MDMin: 101 10:38:04 -3333.347585 0.1368 MDMin: 102 10:38:05 -3333.347135 0.1972 MDMin: 103 10:38:06 -3333.346972 0.2679 MDMin: 104 10:38:07 -3333.346791 0.3267 MDMin: 105 10:38:08 -3333.346198 0.3335 MDMin: 106 10:38:09 -3333.346456 0.2812 MDMin: 107 10:38:10 -3333.346851 0.2214 MDMin: 108 10:38:11 -3333.346977 0.1612 MDMin: 109 10:38:12 -3333.346750 0.1423 MDMin: 110 10:38:13 -3333.347024 0.0894 MDMin: 111 10:38:14 -3333.347050 0.0679 MDMin: 112 10:38:14 -3333.346629 0.0494 MDMin: 113 10:38:15 -3333.346815 0.0498 MDMin: 114 10:38:16 -3333.346734 0.0744 MDMin: 115 10:38:17 -3333.346847 0.0345 MDMin: 116 10:38:17 -3333.346536 0.0402 MDMin: 117 10:38:19 -3333.346618 0.0336 MDMin: 118 10:38:19 -3333.346538 0.0391 MDMin: 119 10:38:20 -3333.346616 0.0346 MDMin: 120 10:38:20 -3333.346438 0.0374 MDMin: 121 10:38:21 -3333.346516 0.0323 MDMin: 122 10:38:22 -3333.346127 0.0415 MDMin: 123 10:38:23 -3333.346199 0.0363 MDMin: 124 10:38:24 -3333.346289 0.0369 MDMin: 125 10:38:24 -3333.346225 0.0327 MDMin: 126 10:38:25 -3333.346173 0.0366 MDMin: 127 10:38:25 -3333.346140 0.0349 MDMin: 128 10:38:26 -3333.346093 0.0354 MDMin: 129 10:38:26 -3333.346051 0.0347 MDMin: 130 10:38:27 -3333.346011 0.0347 MDMin: 131 10:38:28 -3333.345965 0.0346 MDMin: 132 10:38:28 -3333.345928 0.0343 MDMin: 133 10:38:29 -3333.345880 0.0345 MDMin: 134 10:38:29 -3333.345846 0.0341 MDMin: 135 10:38:30 -3333.345797 0.0345 MDMin: 136 10:38:31 -3333.345763 0.0340 MDMin: 137 10:38:31 -3333.345716 0.0345 MDMin: 138 10:38:32 -3333.345681 0.0339 MDMin: 139 10:38:33 -3333.345636 0.0346 MDMin: 140 10:38:33 -3333.345600 0.0340 MDMin: 141 10:38:34 -3333.345557 0.0346 MDMin: 142 10:38:35 -3333.345519 0.0341 MDMin: 143 10:38:35 -3333.345479 0.0347 MDMin: 144 10:38:36 -3333.345438 0.0342 MDMin: 145 10:38:36 -3333.345401 0.0348 MDMin: 146 10:38:37 -3333.345357 0.0343 MDMin: 147 10:38:37 -3333.345324 0.0349 MDMin: 148 10:38:38 -3333.345277 0.0345 MDMin: 149 10:38:38 -3333.345247 0.0350 MDMin: 150 10:38:39 -3333.345196 0.0346 MDMin: 151 10:38:39 -3333.345171 0.0352 MDMin: 152 10:38:40 -3333.345114 0.0348 MDMin: 153 10:38:41 -3333.345094 0.0354 MDMin: 154 10:38:41 -3333.345032 0.0350 MDMin: 155 10:38:42 -3333.345016 0.0356 MDMin: 156 10:38:43 -3333.344949 0.0353 MDMin: 157 10:38:44 -3333.344937 0.0359 MDMin: 158 10:38:44 -3333.344864 0.0357 MDMin: 159 10:38:45 -3333.344856 0.0364 MDMin: 160 10:38:45 -3333.344776 0.0362 MDMin: 161 10:38:46 -3333.344772 0.0370 MDMin: 162 10:38:47 -3333.344684 0.0370 MDMin: 163 10:38:48 -3333.344683 0.0380 MDMin: 164 10:38:48 -3333.344586 0.0384 MDMin: 165 10:38:49 -3333.344587 0.0399 MDMin: 166 10:38:50 -3333.344477 0.0410 MDMin: 167 10:38:50 -3333.344478 0.0473 MDMin: 168 10:38:51 -3333.344352 0.0580 MDMin: 169 10:38:51 -3333.344348 0.0742 MDMin: 170 10:38:52 -3333.344191 0.1002 MDMin: 171 10:38:52 -3333.344146 0.1429 MDMin: 172 10:38:53 -3333.343832 0.2102 MDMin: 173 10:38:54 -3333.343387 0.2931 MDMin: 174 10:38:55 -3333.342059 0.3273 MDMin: 175 10:38:55 -3333.340491 0.3187 MDMin: 176 10:38:56 -3333.342349 0.2367 MDMin: 177 10:38:56 -3333.343980 0.1779 MDMin: 178 10:38:57 -3333.343808 0.1287 MDMin: 179 10:38:58 -3333.343494 0.1628 MDMin: 180 10:38:59 -3333.344069 0.1007 MDMin: 181 10:38:59 -3333.344156 0.0695 MDMin: 182 10:39:00 -3333.344053 0.0786 MDMin: 183 10:39:01 -3333.343939 0.0938 MDMin: 184 10:39:02 -3333.343854 0.1034 MDMin: 185 10:39:03 -3333.343856 0.1269 MDMin: 186 10:39:03 -3333.343792 0.1589 MDMin: 187 10:39:04 -3333.343683 0.1978 MDMin: 188 10:39:05 -3333.343444 0.2339 MDMin: 189 10:39:06 -3333.343225 0.2482 MDMin: 190 10:39:06 -3333.343130 0.2321 MDMin: 191 10:39:07 -3333.343447 0.1998 MDMin: 192 10:39:08 -3333.343566 0.1620 MDMin: 193 10:39:09 -3333.343604 0.1242 MDMin: 194 10:39:10 -3333.343585 0.0971 MDMin: 195 10:39:10 -3333.343665 0.0815 MDMin: 196 10:39:11 -3333.343609 0.0719 MDMin: 197 10:39:12 -3333.343611 0.0688 MDMin: 198 10:39:12 -3333.343510 0.0672 MDMin: 199 10:39:13 -3333.343520 0.0655 MDMin: 200 10:39:14 -3333.343406 0.0638 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3333.329390 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7831335168752958 Migration Energy: 0.8374762732632917 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8100573621809417, 1.7851336325902594] [6, 0.8260577675928289, 1.7837617713457803] [7, 0.8374762732632917, 1.7831335168752958] [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: [0.8100573621809417, 0.8260577675928289] Fitting Results: (array([ 0.84803635, -4.74737303]), 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: [0.8260577675928289, 0.8374762732632917] Fitting Results: (array([ 0.85689672, -6.66121455]), 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: [0.8100573621809417, 0.8260577675928289, 0.8374762732632917] Fitting Results: (array([ 0.85200843, -5.30289231]), array([3.04500974e-06]), 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: [1.7851336325902594, 1.7837617713457803] Fitting Results: (array([1.78187735, 0.40703575]), 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: [1.7837617713457803, 1.7831335168752958] Fitting Results: (array([1.78206499, 0.36650486]), 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: [1.7851336325902594, 1.7837617713457803, 1.7831335168752958] Fitting Results: (array([1.78196147, 0.39527109]), array([1.3656805e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8568967238524254, 0.004888291724820859] Vacancy Formation Energy: [1.782064989586913, 0.00010352311391015334] 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" 0.8568967238524254 "source-unit" "eV" "source-std-uncert-value" 0.004888291724820859 } "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" [ "hcp" ] } "host-a" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "host-b" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "host-c" { "source-value" 4.76834003675462 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.782064989586913 "source-unit" "eV" "source-std-uncert-value" 0.00010352311391015334 } "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" [ "hcp" ] } "host-a" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "host-b" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "host-c" { "source-value" 4.76834003675462 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.74000000004024 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.920000002533201 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.76834003675462 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]