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_KimLee_2008_TiC__MO_134206624109_002 hcp [2.9200000070035452, 4.7683400440546615] 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 10:30:02 -1209.372487 1.5054 MDMin: 1 10:30:03 -1209.455205 1.1651 MDMin: 2 10:30:03 -1209.658935 0.6610 MDMin: 3 10:30:04 -1209.836773 0.6570 MDMin: 4 10:30:05 -1209.935588 0.8253 MDMin: 5 10:30:05 -1209.982687 0.4806 MDMin: 6 10:30:05 -1210.002773 0.4320 MDMin: 7 10:30:06 -1210.003955 0.6334 MDMin: 8 10:30:07 -1210.006363 0.6646 MDMin: 9 10:30:08 -1210.007008 0.6620 MDMin: 10 10:30:09 -1210.005986 0.7839 MDMin: 11 10:30:10 -1210.008168 0.7776 MDMin: 12 10:30:11 -1210.004045 0.6693 MDMin: 13 10:30:12 -1210.005474 0.5700 MDMin: 14 10:30:13 -1210.011229 0.3922 MDMin: 15 10:30:14 -1210.018642 0.3562 MDMin: 16 10:30:15 -1210.019089 0.3364 MDMin: 17 10:30:16 -1210.016178 0.3715 MDMin: 18 10:30:17 -1210.017719 0.3326 MDMin: 19 10:30:19 -1210.021501 0.3053 MDMin: 20 10:30:19 -1210.022082 0.3667 MDMin: 21 10:30:20 -1210.021200 0.3367 MDMin: 22 10:30:21 -1210.021544 0.2996 MDMin: 23 10:30:22 -1210.023728 0.1864 MDMin: 24 10:30:23 -1210.023926 0.1530 MDMin: 25 10:30:24 -1210.023599 0.1352 MDMin: 26 10:30:25 -1210.022909 0.1770 MDMin: 27 10:30:26 -1210.024309 0.0745 MDMin: 28 10:30:27 -1210.024343 0.0661 MDMin: 29 10:30:28 -1210.024140 0.0848 MDMin: 30 10:30:29 -1210.023157 0.1458 MDMin: 31 10:30:30 -1210.024279 0.0498 MDMin: 32 10:30:31 -1210.024304 0.0394 MDMin: 33 10:30:32 -1210.024193 0.0512 MDMin: 34 10:30:33 -1210.023693 0.0902 MDMin: 35 10:30:34 -1210.023699 0.0957 MDMin: 36 10:30:35 -1210.024133 0.0242 MDMin: 37 10:30:36 -1210.024070 0.0216 MDMin: 38 10:30:36 -1210.023964 0.0191 MDMin: 39 10:30:38 -1210.023797 0.0182 MDMin: 40 10:30:39 -1210.023384 0.0649 MDMin: 41 10:30:40 -1210.021183 0.1877 MDMin: 42 10:30:41 -1210.023150 0.0645 MDMin: 43 10:30:43 -1210.022796 0.1002 MDMin: 44 10:30:43 -1210.023306 0.0410 MDMin: 45 10:30:44 -1210.023253 0.0347 MDMin: 46 10:30:45 -1210.023240 0.0580 MDMin: 47 10:30:46 -1210.023353 0.0394 MDMin: 48 10:30:47 -1210.023098 0.0822 MDMin: 49 10:30:48 -1210.023503 0.0688 MDMin: 50 10:30:49 -1210.023836 0.0565 MDMin: 51 10:30:50 -1210.023917 0.1119 MDMin: 52 10:30:50 -1210.023807 0.1290 MDMin: 53 10:30:50 -1210.023755 0.0536 MDMin: 54 10:30:51 -1210.023580 0.0681 MDMin: 55 10:30:52 -1210.023289 0.0712 MDMin: 56 10:30:53 -1210.022931 0.0720 MDMin: 57 10:30:53 -1210.022619 0.1817 MDMin: 58 10:30:54 -1210.022545 0.3618 MDMin: 59 10:30:55 -1210.022543 0.2264 MDMin: 60 10:30:56 -1210.022531 0.2874 MDMin: 61 10:30:57 -1210.022510 0.3290 MDMin: 62 10:30:58 -1210.022533 0.4330 MDMin: 63 10:30:58 -1210.022608 0.2659 MDMin: 64 10:31:00 -1210.022669 0.1829 MDMin: 65 10:31:01 -1210.022675 0.1209 MDMin: 66 10:31:02 -1210.022679 0.2102 MDMin: 67 10:31:03 -1210.022673 0.2928 MDMin: 68 10:31:04 -1210.022718 0.0581 MDMin: 69 10:31:05 -1210.022709 0.0742 MDMin: 70 10:31:06 -1210.022671 0.1089 MDMin: 71 10:31:06 -1210.022601 0.2576 MDMin: 72 10:31:08 -1210.022556 0.2707 MDMin: 73 10:31:09 -1210.022575 0.2805 MDMin: 74 10:31:09 -1210.022521 0.3234 MDMin: 75 10:31:10 -1210.022393 0.2999 MDMin: 76 10:31:11 -1210.022141 0.3506 MDMin: 77 10:31:12 -1210.022404 0.1680 MDMin: 78 10:31:12 -1210.022332 0.1220 MDMin: 79 10:31:13 -1210.022132 0.1115 MDMin: 80 10:31:14 -1210.021783 0.1714 MDMin: 81 10:31:14 -1210.022041 0.0334 MDMin: 82 10:31:15 -1210.021916 0.0240 MDMin: 83 10:31:16 -1210.021692 0.0239 MDMin: 84 10:31:17 -1210.021173 0.0748 MDMin: 85 10:31:17 -1210.019735 0.1869 MDMin: 86 10:31:18 -1210.021006 0.0592 MDMin: 87 10:31:19 -1210.020728 0.0817 MDMin: 88 10:31:20 -1210.020936 0.0207 MDMin: 89 10:31:20 -1210.020812 0.0238 MDMin: 90 10:31:21 -1210.020568 0.0428 MDMin: 91 10:31:22 -1210.020103 0.0901 MDMin: 92 10:31:23 -1210.020344 0.0327 MDMin: 93 10:31:23 -1210.020289 0.0227 MDMin: 94 10:31:24 -1210.020133 0.0291 MDMin: 95 10:31:25 -1210.019848 0.0613 MDMin: 96 10:31:25 -1210.019716 0.0635 MDMin: 97 10:31:26 -1210.019831 0.0177 MDMin: 98 10:31:27 -1210.019729 0.0155 MDMin: 99 10:31:27 -1210.019543 0.0358 MDMin: 100 10:31:28 -1210.019195 0.0742 MDMin: 101 10:31:29 -1210.019277 0.0469 MDMin: 102 10:31:30 -1210.019312 0.0156 MDMin: 103 10:31:31 -1210.019212 0.0177 MDMin: 104 10:31:32 -1210.019034 0.0350 MDMin: 105 10:31:32 -1210.018662 0.0805 MDMin: 106 10:31:34 -1210.018741 0.0570 MDMin: 107 10:31:35 -1210.018814 0.0254 MDMin: 108 10:31:36 -1210.018729 0.0301 MDMin: 109 10:31:36 -1210.018544 0.0527 MDMin: 110 10:31:37 -1210.018135 0.0985 MDMin: 111 10:31:39 -1210.017775 0.1210 MDMin: 112 10:31:39 -1210.017994 0.0990 MDMin: 113 10:31:40 -1210.017806 0.1389 MDMin: 114 10:31:40 -1210.017287 0.2049 MDMin: 115 10:31:41 -1210.015635 0.2865 MDMin: 116 10:31:42 -1210.012973 0.3565 MDMin: 117 10:31:43 -1210.008553 0.3945 MDMin: 118 10:31:44 -1210.016630 0.1984 MDMin: 119 10:31:44 -1210.016224 0.1536 MDMin: 120 10:31:45 -1210.014213 0.2735 MDMin: 121 10:31:46 -1210.016359 0.1300 MDMin: 122 10:31:47 -1210.017135 0.0461 MDMin: 123 10:31:48 -1210.017084 0.0400 MDMin: 124 10:31:49 -1210.016644 0.1043 MDMin: 125 10:31:50 -1210.014547 0.2211 MDMin: 126 10:31:51 -1210.017036 0.0655 MDMin: 127 10:31:52 -1210.017030 0.0840 MDMin: 128 10:31:53 -1210.017022 0.1230 MDMin: 129 10:31:54 -1210.017012 0.1915 MDMin: 130 10:31:55 -1210.016969 0.2566 MDMin: 131 10:31:56 -1210.016476 0.1952 MDMin: 132 10:31:56 -1210.010520 0.3952 MDMin: 133 10:31:57 -1210.016238 0.1078 MDMin: 134 10:31:58 -1210.015813 0.1176 MDMin: 135 10:32:00 -1210.016465 0.0496 MDMin: 136 10:32:01 -1210.016495 0.0420 MDMin: 137 10:32:02 -1210.016531 0.0554 MDMin: 138 10:32:03 -1210.016459 0.0831 MDMin: 139 10:32:04 -1210.015627 0.1381 MDMin: 140 10:32:05 -1210.016161 0.1513 MDMin: 141 10:32:06 -1210.016312 0.1826 MDMin: 142 10:32:07 -1210.016160 0.2227 MDMin: 143 10:32:08 -1210.015139 0.2399 MDMin: 144 10:32:09 -1210.013131 0.2953 MDMin: 145 10:32:10 -1210.015809 0.1874 MDMin: 146 10:32:11 -1210.016416 0.1579 MDMin: 147 10:32:12 -1210.016262 0.1087 MDMin: 148 10:32:13 -1210.015152 0.1910 MDMin: 149 10:32:15 -1210.016199 0.0983 MDMin: 150 10:32:16 -1210.016685 0.0484 MDMin: 151 10:32:16 -1210.016726 0.0365 MDMin: 152 10:32:17 -1210.016743 0.0375 MDMin: 153 10:32:18 -1210.016110 0.1258 MDMin: 154 10:32:19 -1210.015773 0.1653 MDMin: 155 10:32:20 -1210.016803 0.0519 MDMin: 156 10:32:22 -1210.016779 0.0614 MDMin: 157 10:32:23 -1210.016734 0.0782 MDMin: 158 10:32:23 -1210.016853 0.0607 MDMin: 159 10:32:24 -1210.016981 0.0427 MDMin: 160 10:32:24 -1210.016992 0.0476 MDMin: 161 10:32:26 -1210.016942 0.0681 MDMin: 162 10:32:26 -1210.017001 0.0607 MDMin: 163 10:32:28 -1210.017157 0.0334 MDMin: 164 10:32:28 -1210.017188 0.0345 MDMin: 165 10:32:29 -1210.017157 0.0556 MDMin: 166 10:32:30 -1210.017148 0.0617 MDMin: 167 10:32:31 -1210.017327 0.0258 MDMin: 168 10:32:32 -1210.017364 0.0244 MDMin: 169 10:32:33 -1210.017361 0.0431 MDMin: 170 10:32:34 -1210.017310 0.0608 MDMin: 171 10:32:34 -1210.017489 0.0232 MDMin: 172 10:32:35 -1210.017528 0.0189 MDMin: 173 10:32:35 -1210.017547 0.0327 MDMin: 174 10:32:37 -1210.017508 0.0531 MDMin: 175 10:32:37 -1210.017634 0.0289 MDMin: 176 10:32:38 -1210.017686 0.0163 MDMin: 177 10:32:39 -1210.017717 0.0234 MDMin: 178 10:32:39 -1210.017715 0.0400 MDMin: 179 10:32:41 -1210.017754 0.0410 MDMin: 180 10:32:41 -1210.017842 0.0159 MDMin: 181 10:32:42 -1210.017877 0.0160 MDMin: 182 10:32:43 -1210.017902 0.0275 MDMin: 183 10:32:44 -1210.017883 0.0486 MDMin: 184 10:32:45 -1210.017994 0.0183 MDMin: 185 10:32:46 -1210.018032 0.0165 MDMin: 186 10:32:48 -1210.018066 0.0194 MDMin: 187 10:32:48 -1210.018070 0.0383 MDMin: 188 10:32:50 -1210.018113 0.0338 MDMin: 189 10:32:51 -1210.018186 0.0177 MDMin: 190 10:32:52 -1210.018221 0.0182 MDMin: 191 10:32:53 -1210.018253 0.0246 MDMin: 192 10:32:54 -1210.018233 0.0453 MDMin: 193 10:32:56 -1210.018335 0.0222 MDMin: 194 10:32:57 -1210.018375 0.0218 MDMin: 195 10:32:57 -1210.018409 0.0234 MDMin: 196 10:32:57 -1210.018419 0.0336 MDMin: 197 10:32:59 -1210.018422 0.0456 MDMin: 198 10:33:00 -1210.018514 0.0307 MDMin: 199 10:33:00 -1210.018551 0.0341 MDMin: 200 10:33:01 -1210.018570 0.0398 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1210.018472 Iterations: 16 Function evaluations: 32 Formation Energy: 1.785133639987862 Migration Energy: 0.826394521743623 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:33:04 -2095.713075 1.5059 MDMin: 1 10:33:05 -2095.795790 1.1658 MDMin: 2 10:33:06 -2095.999399 0.6606 MDMin: 3 10:33:07 -2096.178479 0.6577 MDMin: 4 10:33:07 -2096.276303 0.8272 MDMin: 5 10:33:07 -2096.326462 0.4830 MDMin: 6 10:33:07 -2096.344469 0.4306 MDMin: 7 10:33:08 -2096.345260 0.6245 MDMin: 8 10:33:09 -2096.347717 0.6558 MDMin: 9 10:33:09 -2096.348868 0.6529 MDMin: 10 10:33:10 -2096.347636 0.7894 MDMin: 11 10:33:10 -2096.349586 0.7786 MDMin: 12 10:33:11 -2096.345455 0.6640 MDMin: 13 10:33:13 -2096.348805 0.5608 MDMin: 14 10:33:14 -2096.352647 0.3925 MDMin: 15 10:33:15 -2096.360299 0.3565 MDMin: 16 10:33:15 -2096.360762 0.3349 MDMin: 17 10:33:17 -2096.357793 0.3749 MDMin: 18 10:33:18 -2096.359357 0.3253 MDMin: 19 10:33:18 -2096.363147 0.3008 MDMin: 20 10:33:19 -2096.363661 0.3651 MDMin: 21 10:33:19 -2096.362740 0.3427 MDMin: 22 10:33:20 -2096.363037 0.3116 MDMin: 23 10:33:21 -2096.365110 0.1911 MDMin: 24 10:33:22 -2096.365351 0.1715 MDMin: 25 10:33:22 -2096.364932 0.1443 MDMin: 26 10:33:24 -2096.364461 0.1682 MDMin: 27 10:33:24 -2096.365810 0.0696 MDMin: 28 10:33:25 -2096.365793 0.0620 MDMin: 29 10:33:27 -2096.365566 0.0784 MDMin: 30 10:33:27 -2096.363911 0.1764 MDMin: 31 10:33:28 -2096.365550 0.0545 MDMin: 32 10:33:29 -2096.365606 0.0369 MDMin: 33 10:33:30 -2096.365506 0.0385 MDMin: 34 10:33:30 -2096.365107 0.0690 MDMin: 35 10:33:31 -2096.364381 0.1332 MDMin: 36 10:33:33 -2096.365291 0.0234 MDMin: 37 10:33:34 -2096.365185 0.0202 MDMin: 38 10:33:35 -2096.364929 0.0585 MDMin: 39 10:33:36 -2096.364253 0.1070 MDMin: 40 10:33:37 -2096.364905 0.0212 MDMin: 41 10:33:38 -2096.364828 0.0178 MDMin: 42 10:33:39 -2096.364674 0.0337 MDMin: 43 10:33:40 -2096.364239 0.0710 MDMin: 44 10:33:42 -2096.364199 0.0743 MDMin: 45 10:33:43 -2096.364453 0.0192 MDMin: 46 10:33:44 -2096.364360 0.0198 MDMin: 47 10:33:44 -2096.364202 0.0268 MDMin: 48 10:33:46 -2096.363824 0.0580 MDMin: 49 10:33:46 -2096.363619 0.0910 MDMin: 50 10:33:47 -2096.364050 0.0264 MDMin: 51 10:33:48 -2096.364123 0.0297 MDMin: 52 10:33:49 -2096.364025 0.0803 MDMin: 53 10:33:50 -2096.364556 0.0647 MDMin: 54 10:33:51 -2096.364814 0.0846 MDMin: 55 10:33:52 -2096.364863 0.1271 MDMin: 56 10:33:53 -2096.364810 0.0739 MDMin: 57 10:33:55 -2096.364719 0.0905 MDMin: 58 10:33:56 -2096.364528 0.1251 MDMin: 59 10:33:56 -2096.364332 0.1837 MDMin: 60 10:33:56 -2096.364125 0.2564 MDMin: 61 10:33:57 -2096.364050 0.3171 MDMin: 62 10:33:58 -2096.363953 0.3326 MDMin: 63 10:33:59 -2096.363923 0.2864 MDMin: 64 10:33:59 -2096.363895 0.2738 MDMin: 65 10:33:59 -2096.363941 0.1745 MDMin: 66 10:34:00 -2096.363940 0.1295 MDMin: 67 10:34:01 -2096.363969 0.1833 MDMin: 68 10:34:02 -2096.363997 0.1766 MDMin: 69 10:34:02 -2096.364052 0.1289 MDMin: 70 10:34:03 -2096.364095 0.0934 MDMin: 71 10:34:05 -2096.364159 0.1575 MDMin: 72 10:34:06 -2096.364213 0.1763 MDMin: 73 10:34:07 -2096.364279 0.1817 MDMin: 74 10:34:08 -2096.364324 0.1568 MDMin: 75 10:34:09 -2096.364374 0.2122 MDMin: 76 10:34:10 -2096.364401 0.2830 MDMin: 77 10:34:11 -2096.364426 0.3308 MDMin: 78 10:34:12 -2096.364447 0.3180 MDMin: 79 10:34:13 -2096.364508 0.2668 MDMin: 80 10:34:14 -2096.364527 0.2033 MDMin: 81 10:34:15 -2096.364514 0.1865 MDMin: 82 10:34:15 -2096.364497 0.1411 MDMin: 83 10:34:17 -2096.364500 0.1104 MDMin: 84 10:34:18 -2096.364461 0.0792 MDMin: 85 10:34:19 -2096.364382 0.1109 MDMin: 86 10:34:19 -2096.364305 0.0989 MDMin: 87 10:34:20 -2096.364291 0.0758 MDMin: 88 10:34:21 -2096.364233 0.0524 MDMin: 89 10:34:21 -2096.364110 0.0699 MDMin: 90 10:34:22 -2096.363950 0.0716 MDMin: 91 10:34:23 -2096.363940 0.0540 MDMin: 92 10:34:24 -2096.363902 0.0393 MDMin: 93 10:34:25 -2096.363771 0.0449 MDMin: 94 10:34:25 -2096.363551 0.0680 MDMin: 95 10:34:27 -2096.363493 0.0610 MDMin: 96 10:34:27 -2096.363515 0.0409 MDMin: 97 10:34:28 -2096.363413 0.0388 MDMin: 98 10:34:29 -2096.363206 0.0594 MDMin: 99 10:34:31 -2096.363041 0.0671 MDMin: 100 10:34:32 -2096.363092 0.0420 MDMin: 101 10:34:33 -2096.363027 0.0312 MDMin: 102 10:34:34 -2096.362861 0.0464 MDMin: 103 10:34:34 -2096.362643 0.0634 MDMin: 104 10:34:34 -2096.362633 0.0494 MDMin: 105 10:34:35 -2096.362628 0.0262 MDMin: 106 10:34:36 -2096.362504 0.0347 MDMin: 107 10:34:37 -2096.362297 0.0529 MDMin: 108 10:34:37 -2096.362154 0.0619 MDMin: 109 10:34:38 -2096.362226 0.0255 MDMin: 110 10:34:39 -2096.362136 0.0285 MDMin: 111 10:34:39 -2096.361965 0.0431 MDMin: 112 10:34:40 -2096.361734 0.0681 MDMin: 113 10:34:41 -2096.361790 0.0418 MDMin: 114 10:34:42 -2096.361758 0.0328 MDMin: 115 10:34:43 -2096.361642 0.0390 MDMin: 116 10:34:44 -2096.361434 0.0635 MDMin: 117 10:34:45 -2096.361266 0.0763 MDMin: 118 10:34:46 -2096.361264 0.0658 MDMin: 119 10:34:46 -2096.361230 0.0593 MDMin: 120 10:34:47 -2096.361031 0.0782 MDMin: 121 10:34:48 -2096.360659 0.1133 MDMin: 122 10:34:48 -2096.359967 0.1626 MDMin: 123 10:34:49 -2096.359415 0.2311 MDMin: 124 10:34:50 -2096.358046 0.3014 MDMin: 125 10:34:51 -2096.356897 0.3217 MDMin: 126 10:34:51 -2096.353220 0.3594 MDMin: 127 10:34:52 -2096.357781 0.2464 MDMin: 128 10:34:53 -2096.358522 0.1811 MDMin: 129 10:34:54 -2096.358936 0.1654 MDMin: 130 10:34:55 -2096.358701 0.1653 MDMin: 131 10:34:55 -2096.359494 0.1073 MDMin: 132 10:34:56 -2096.359527 0.0975 MDMin: 133 10:34:57 -2096.359348 0.1165 MDMin: 134 10:34:57 -2096.359074 0.1314 MDMin: 135 10:34:58 -2096.359391 0.1053 MDMin: 136 10:34:59 -2096.359356 0.1215 MDMin: 137 10:35:00 -2096.359139 0.1574 MDMin: 138 10:35:01 -2096.358519 0.2003 MDMin: 139 10:35:02 -2096.358292 0.2366 MDMin: 140 10:35:03 -2096.357950 0.2514 MDMin: 141 10:35:04 -2096.358357 0.2382 MDMin: 142 10:35:04 -2096.358046 0.2010 MDMin: 143 10:35:05 -2096.358551 0.1588 MDMin: 144 10:35:06 -2096.358820 0.1236 MDMin: 145 10:35:06 -2096.359106 0.1005 MDMin: 146 10:35:07 -2096.359017 0.1048 MDMin: 147 10:35:08 -2096.359051 0.1060 MDMin: 148 10:35:09 -2096.359153 0.0898 MDMin: 149 10:35:09 -2096.359272 0.0779 MDMin: 150 10:35:10 -2096.359184 0.0872 MDMin: 151 10:35:11 -2096.359072 0.1049 MDMin: 152 10:35:12 -2096.359010 0.1060 MDMin: 153 10:35:13 -2096.359140 0.1144 MDMin: 154 10:35:14 -2096.359008 0.1446 MDMin: 155 10:35:15 -2096.358750 0.1830 MDMin: 156 10:35:16 -2096.358176 0.2196 MDMin: 157 10:35:17 -2096.358180 0.2398 MDMin: 158 10:35:17 -2096.357982 0.2354 MDMin: 159 10:35:18 -2096.358423 0.2086 MDMin: 160 10:35:18 -2096.358369 0.1702 MDMin: 161 10:35:20 -2096.358837 0.1339 MDMin: 162 10:35:21 -2096.358995 0.1038 MDMin: 163 10:35:22 -2096.359156 0.0926 MDMin: 164 10:35:22 -2096.359162 0.0895 MDMin: 165 10:35:23 -2096.359280 0.0807 MDMin: 166 10:35:24 -2096.359340 0.0716 MDMin: 167 10:35:24 -2096.359394 0.0695 MDMin: 168 10:35:25 -2096.359388 0.0714 MDMin: 169 10:35:26 -2096.359442 0.0696 MDMin: 170 10:35:27 -2096.359487 0.0631 MDMin: 171 10:35:29 -2096.359538 0.0611 MDMin: 172 10:35:29 -2096.359538 0.0633 MDMin: 173 10:35:30 -2096.359569 0.0651 MDMin: 174 10:35:31 -2096.359609 0.0598 MDMin: 175 10:35:31 -2096.359667 0.0561 MDMin: 176 10:35:32 -2096.359677 0.0575 MDMin: 177 10:35:33 -2096.359697 0.0615 MDMin: 178 10:35:33 -2096.359731 0.0578 MDMin: 179 10:35:34 -2096.359796 0.0524 MDMin: 180 10:35:35 -2096.359816 0.0522 MDMin: 181 10:35:35 -2096.359832 0.0574 MDMin: 182 10:35:36 -2096.359858 0.0554 MDMin: 183 10:35:36 -2096.359927 0.0491 MDMin: 184 10:35:37 -2096.359957 0.0471 MDMin: 185 10:35:38 -2096.359974 0.0524 MDMin: 186 10:35:39 -2096.359994 0.0523 MDMin: 187 10:35:40 -2096.360061 0.0458 MDMin: 188 10:35:40 -2096.360098 0.0423 MDMin: 189 10:35:41 -2096.360119 0.0469 MDMin: 190 10:35:42 -2096.360137 0.0483 MDMin: 191 10:35:43 -2096.360196 0.0429 MDMin: 192 10:35:44 -2096.360239 0.0379 MDMin: 193 10:35:45 -2096.360265 0.0413 MDMin: 194 10:35:45 -2096.360283 0.0437 MDMin: 195 10:35:46 -2096.360333 0.0403 MDMin: 196 10:35:47 -2096.360378 0.0343 MDMin: 197 10:35:48 -2096.360410 0.0362 MDMin: 198 10:35:49 -2096.360429 0.0391 MDMin: 199 10:35:49 -2096.360470 0.0381 MDMin: 200 10:35:50 -2096.360516 0.0317 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2096.393223 Iterations: 16 Function evaluations: 32 Formation Energy: 1.783761775298899 Migration Energy: 0.7930153919046461 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:35:53 -3332.692949 1.5067 MDMin: 1 10:35:53 -3332.775669 1.1668 MDMin: 2 10:35:54 -3332.979089 0.6603 MDMin: 3 10:35:54 -3333.158903 0.6581 MDMin: 4 10:35:54 -3333.256184 0.8286 MDMin: 5 10:35:54 -3333.307990 0.4835 MDMin: 6 10:35:55 -3333.325094 0.4282 MDMin: 7 10:35:55 -3333.325624 0.6165 MDMin: 8 10:35:55 -3333.328171 0.6506 MDMin: 9 10:35:55 -3333.329622 0.6482 MDMin: 10 10:35:56 -3333.328265 0.7914 MDMin: 11 10:35:56 -3333.329977 0.7811 MDMin: 12 10:35:56 -3333.325189 0.6675 MDMin: 13 10:35:56 -3333.326417 0.5408 MDMin: 14 10:35:57 -3333.329755 0.3872 MDMin: 15 10:35:58 -3333.341674 0.3537 MDMin: 16 10:35:58 -3333.341721 0.3263 MDMin: 17 10:35:59 -3333.336735 0.4153 MDMin: 18 10:35:59 -3333.337437 0.3633 MDMin: 19 10:36:00 -3333.343064 0.3014 MDMin: 20 10:36:01 -3333.343962 0.3663 MDMin: 21 10:36:02 -3333.342042 0.3129 MDMin: 22 10:36:03 -3333.339278 0.3459 MDMin: 23 10:36:04 -3333.346114 0.1637 MDMin: 24 10:36:04 -3333.345984 0.1644 MDMin: 25 10:36:05 -3333.345120 0.2005 MDMin: 26 10:36:06 -3333.346050 0.0639 MDMin: 27 10:36:07 -3333.346607 0.0495 MDMin: 28 10:36:08 -3333.347276 0.0474 MDMin: 29 10:36:09 -3333.346949 0.1084 MDMin: 30 10:36:10 -3333.347594 0.0536 MDMin: 31 10:36:11 -3333.347977 0.0631 MDMin: 32 10:36:12 -3333.347505 0.0985 MDMin: 33 10:36:13 -3333.347979 0.0451 MDMin: 34 10:36:14 -3333.348302 0.0478 MDMin: 35 10:36:15 -3333.348282 0.0385 MDMin: 36 10:36:16 -3333.348389 0.0405 MDMin: 37 10:36:17 -3333.348359 0.0391 MDMin: 38 10:36:18 -3333.348472 0.0396 MDMin: 39 10:36:18 -3333.348419 0.0391 MDMin: 40 10:36:19 -3333.348539 0.0391 MDMin: 41 10:36:20 -3333.348466 0.0390 MDMin: 42 10:36:20 -3333.348593 0.0388 MDMin: 43 10:36:21 -3333.348503 0.0388 MDMin: 44 10:36:22 -3333.348633 0.0341 MDMin: 45 10:36:22 -3333.348338 0.0469 MDMin: 46 10:36:23 -3333.348495 0.0405 MDMin: 47 10:36:24 -3333.348639 0.0416 MDMin: 48 10:36:24 -3333.348695 0.0340 MDMin: 49 10:36:25 -3333.348608 0.0410 MDMin: 50 10:36:26 -3333.348711 0.0353 MDMin: 51 10:36:26 -3333.348615 0.0395 MDMin: 52 10:36:27 -3333.348716 0.0362 MDMin: 53 10:36:27 -3333.348612 0.0386 MDMin: 54 10:36:28 -3333.348715 0.0365 MDMin: 55 10:36:29 -3333.348604 0.0381 MDMin: 56 10:36:30 -3333.348702 0.0339 MDMin: 57 10:36:30 -3333.348407 0.0447 MDMin: 58 10:36:31 -3333.348516 0.0399 MDMin: 59 10:36:32 -3333.348644 0.0395 MDMin: 60 10:36:32 -3333.348650 0.0336 MDMin: 61 10:36:33 -3333.348581 0.0396 MDMin: 62 10:36:34 -3333.348635 0.0347 MDMin: 63 10:36:35 -3333.348557 0.0384 MDMin: 64 10:36:35 -3333.348610 0.0355 MDMin: 65 10:36:36 -3333.348527 0.0377 MDMin: 66 10:36:37 -3333.348582 0.0359 MDMin: 67 10:36:38 -3333.348492 0.0373 MDMin: 68 10:36:38 -3333.348551 0.0361 MDMin: 69 10:36:39 -3333.348452 0.0371 MDMin: 70 10:36:40 -3333.348516 0.0363 MDMin: 71 10:36:40 -3333.348408 0.0370 MDMin: 72 10:36:41 -3333.348476 0.0364 MDMin: 73 10:36:42 -3333.348359 0.0396 MDMin: 74 10:36:43 -3333.348431 0.0436 MDMin: 75 10:36:44 -3333.348302 0.0487 MDMin: 76 10:36:46 -3333.348378 0.0554 MDMin: 77 10:36:47 -3333.348234 0.0645 MDMin: 78 10:36:47 -3333.348312 0.0775 MDMin: 79 10:36:48 -3333.348149 0.0969 MDMin: 80 10:36:49 -3333.348224 0.1269 MDMin: 81 10:36:50 -3333.348023 0.1744 MDMin: 82 10:36:52 -3333.348039 0.2439 MDMin: 83 10:36:53 -3333.347597 0.3171 MDMin: 84 10:36:54 -3333.346933 0.3273 MDMin: 85 10:36:54 -3333.346110 0.2665 MDMin: 86 10:36:55 -3333.348070 0.2243 MDMin: 87 10:36:56 -3333.347895 0.1662 MDMin: 88 10:36:57 -3333.347868 0.1113 MDMin: 89 10:36:58 -3333.347788 0.1010 MDMin: 90 10:36:59 -3333.347991 0.0636 MDMin: 91 10:36:59 -3333.347836 0.0433 MDMin: 92 10:37:01 -3333.347927 0.0497 MDMin: 93 10:37:01 -3333.347732 0.0593 MDMin: 94 10:37:03 -3333.347828 0.0726 MDMin: 95 10:37:03 -3333.347573 0.0924 MDMin: 96 10:37:03 -3333.347696 0.1227 MDMin: 97 10:37:03 -3333.347374 0.1705 MDMin: 98 10:37:03 -3333.347406 0.2403 MDMin: 99 10:37:04 -3333.346951 0.3157 MDMin: 100 10:37:04 -3333.345884 0.3341 MDMin: 101 10:37:05 -3333.345730 0.2802 MDMin: 102 10:37:06 -3333.346667 0.2256 MDMin: 103 10:37:07 -3333.346973 0.1764 MDMin: 104 10:37:07 -3333.346887 0.1164 MDMin: 105 10:37:09 -3333.346792 0.1139 MDMin: 106 10:37:10 -3333.346988 0.0649 MDMin: 107 10:37:11 -3333.346929 0.0432 MDMin: 108 10:37:11 -3333.346905 0.0389 MDMin: 109 10:37:12 -3333.346833 0.0379 MDMin: 110 10:37:13 -3333.346826 0.0388 MDMin: 111 10:37:14 -3333.346721 0.0365 MDMin: 112 10:37:15 -3333.346741 0.0362 MDMin: 113 10:37:16 -3333.346614 0.0357 MDMin: 114 10:37:17 -3333.346654 0.0351 MDMin: 115 10:37:17 -3333.346510 0.0352 MDMin: 116 10:37:18 -3333.346567 0.0347 MDMin: 117 10:37:19 -3333.346410 0.0349 MDMin: 118 10:37:19 -3333.346472 0.0304 MDMin: 119 10:37:20 -3333.346085 0.0418 MDMin: 120 10:37:21 -3333.346172 0.0363 MDMin: 121 10:37:22 -3333.346200 0.0372 MDMin: 122 10:37:23 -3333.346215 0.0322 MDMin: 123 10:37:23 -3333.346077 0.0371 MDMin: 124 10:37:24 -3333.346137 0.0345 MDMin: 125 10:37:25 -3333.345992 0.0358 MDMin: 126 10:37:26 -3333.346055 0.0344 MDMin: 127 10:37:27 -3333.345907 0.0350 MDMin: 128 10:37:28 -3333.345968 0.0310 MDMin: 129 10:37:28 -3333.345596 0.0411 MDMin: 130 10:37:29 -3333.345664 0.0370 MDMin: 131 10:37:30 -3333.345761 0.0364 MDMin: 132 10:37:30 -3333.345716 0.0313 MDMin: 133 10:37:31 -3333.345634 0.0364 MDMin: 134 10:37:32 -3333.345645 0.0345 MDMin: 135 10:37:32 -3333.345555 0.0354 MDMin: 136 10:37:33 -3333.345565 0.0346 MDMin: 137 10:37:34 -3333.345476 0.0348 MDMin: 138 10:37:34 -3333.345487 0.0346 MDMin: 139 10:37:35 -3333.345397 0.0345 MDMin: 140 10:37:36 -3333.345409 0.0346 MDMin: 141 10:37:37 -3333.345317 0.0346 MDMin: 142 10:37:37 -3333.345332 0.0346 MDMin: 143 10:37:38 -3333.345236 0.0348 MDMin: 144 10:37:39 -3333.345255 0.0347 MDMin: 145 10:37:39 -3333.345156 0.0350 MDMin: 146 10:37:41 -3333.345178 0.0349 MDMin: 147 10:37:42 -3333.345076 0.0351 MDMin: 148 10:37:43 -3333.345101 0.0350 MDMin: 149 10:37:44 -3333.344995 0.0353 MDMin: 150 10:37:44 -3333.345023 0.0353 MDMin: 151 10:37:45 -3333.344913 0.0356 MDMin: 152 10:37:46 -3333.344944 0.0355 MDMin: 153 10:37:47 -3333.344830 0.0359 MDMin: 154 10:37:48 -3333.344863 0.0359 MDMin: 155 10:37:49 -3333.344744 0.0364 MDMin: 156 10:37:49 -3333.344779 0.0365 MDMin: 157 10:37:50 -3333.344655 0.0371 MDMin: 158 10:37:50 -3333.344692 0.0374 MDMin: 159 10:37:51 -3333.344561 0.0382 MDMin: 160 10:37:52 -3333.344597 0.0389 MDMin: 161 10:37:53 -3333.344458 0.0403 MDMin: 162 10:37:54 -3333.344493 0.0418 MDMin: 163 10:37:54 -3333.344342 0.0500 MDMin: 164 10:37:55 -3333.344371 0.0620 MDMin: 165 10:37:56 -3333.344200 0.0806 MDMin: 166 10:37:56 -3333.344207 0.1106 MDMin: 167 10:37:57 -3333.343963 0.1599 MDMin: 168 10:37:58 -3333.343776 0.2343 MDMin: 169 10:37:58 -3333.342982 0.3125 MDMin: 170 10:37:59 -3333.341597 0.3254 MDMin: 171 10:38:01 -3333.340362 0.3138 MDMin: 172 10:38:01 -3333.343310 0.2178 MDMin: 173 10:38:02 -3333.343832 0.1570 MDMin: 174 10:38:03 -3333.343611 0.1583 MDMin: 175 10:38:04 -3333.343614 0.1527 MDMin: 176 10:38:04 -3333.344148 0.0529 MDMin: 177 10:38:05 -3333.343912 0.0576 MDMin: 178 10:38:06 -3333.344013 0.0882 MDMin: 179 10:38:07 -3333.343330 0.1603 MDMin: 180 10:38:07 -3333.343605 0.1209 MDMin: 181 10:38:08 -3333.343709 0.1510 MDMin: 182 10:38:09 -3333.343097 0.1929 MDMin: 183 10:38:10 -3333.343217 0.2297 MDMin: 184 10:38:10 -3333.342785 0.2481 MDMin: 185 10:38:11 -3333.342440 0.2308 MDMin: 186 10:38:12 -3333.342308 0.1973 MDMin: 187 10:38:13 -3333.342640 0.1639 MDMin: 188 10:38:14 -3333.342777 0.1148 MDMin: 189 10:38:15 -3333.342167 0.1209 MDMin: 190 10:38:15 -3333.342851 0.0645 MDMin: 191 10:38:16 -3333.342806 0.0498 MDMin: 192 10:38:17 -3333.342762 0.0579 MDMin: 193 10:38:17 -3333.342705 0.0720 MDMin: 194 10:38:18 -3333.342702 0.0767 MDMin: 195 10:38:19 -3333.342636 0.0727 MDMin: 196 10:38:19 -3333.342697 0.0691 MDMin: 197 10:38:20 -3333.342545 0.0747 MDMin: 198 10:38:21 -3333.342623 0.0917 MDMin: 199 10:38:21 -3333.342420 0.1153 MDMin: 200 10:38:22 -3333.342480 0.1471 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3333.328257 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7831335190530808 Migration Energy: 0.8386091108823166 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.826394521743623, 1.785133639987862] [6, 0.7930153919046461, 1.783761775298899] [7, 0.8386091108823166, 1.7831335190530808] [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: [0.826394521743623, 0.7930153919046461] Fitting Results: (array([0.74716494, 9.90369786]), 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: [0.7930153919046461, 0.8386091108823166] Fitting Results: (array([ 0.91615433, -26.59801143]), 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: [0.826394521743623, 0.7930153919046461, 0.8386091108823166] Fitting Results: (array([ 0.82292247, -0.69143401]), array([0.00110765]), 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: [1.785133639987862, 1.783761775298899] Fitting Results: (array([1.78187735, 0.40703678]), 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: [1.783761775298899, 1.7831335190530808] Fitting Results: (array([1.78206499, 0.3665059 ]), 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: [1.785133639987862, 1.783761775298899, 1.7831335190530808] Fitting Results: (array([1.78196147, 0.39527212]), array([1.36567957e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9161543337104806, 0.0932318594973276] Vacancy Formation Energy: [1.782064988745233, 0.00010352307895167279] 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" 0.9161543337104806 "source-unit" "eV" "source-std-uncert-value" 0.0932318594973276 } "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" 2.9200000070035452 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000070035452 "source-unit" "angstrom" } "host-c" { "source-value" 4.7683400440546615 "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" 1.782064988745233 "source-unit" "eV" "source-std-uncert-value" 0.00010352307895167279 } "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" 2.9200000070035452 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000070035452 "source-unit" "angstrom" } "host-c" { "source-value" 4.7683400440546615 "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" -9.740000000021 "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" 2.9200000070035452 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9200000070035452 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7683400440546615 "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" ] } } ]