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_KimLeeBaskes_2006_Ti__MO_472654156677_001 hcp [2.9199999994598342, 4.768340031735833] 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 -1209.372487 1.5054 MDMin: 1 10:30:04 -1209.455205 1.1651 MDMin: 2 10:30:04 -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 10:30:06 -1210.002773 0.4320 MDMin: 7 10:30:07 -1210.003955 0.6334 MDMin: 8 10:30:07 -1210.006363 0.6646 MDMin: 9 10:30:08 -1210.007008 0.6620 MDMin: 10 10:30:08 -1210.005986 0.7839 MDMin: 11 10:30:09 -1210.008168 0.7776 MDMin: 12 10:30:09 -1210.004045 0.6693 MDMin: 13 10:30:10 -1210.005474 0.5700 MDMin: 14 10:30:11 -1210.011229 0.3922 MDMin: 15 10:30:11 -1210.018642 0.3562 MDMin: 16 10:30:11 -1210.019089 0.3364 MDMin: 17 10:30:12 -1210.016178 0.3715 MDMin: 18 10:30:12 -1210.017719 0.3326 MDMin: 19 10:30:13 -1210.021501 0.3053 MDMin: 20 10:30:13 -1210.022082 0.3667 MDMin: 21 10:30:14 -1210.021200 0.3367 MDMin: 22 10:30:15 -1210.021544 0.2996 MDMin: 23 10:30:15 -1210.023728 0.1864 MDMin: 24 10:30:16 -1210.023926 0.1530 MDMin: 25 10:30:17 -1210.023599 0.1352 MDMin: 26 10:30:17 -1210.022909 0.1770 MDMin: 27 10:30:18 -1210.024309 0.0745 MDMin: 28 10:30:19 -1210.024343 0.0661 MDMin: 29 10:30:19 -1210.024140 0.0848 MDMin: 30 10:30:20 -1210.023157 0.1458 MDMin: 31 10:30:20 -1210.024279 0.0498 MDMin: 32 10:30:20 -1210.024304 0.0394 MDMin: 33 10:30:21 -1210.024193 0.0512 MDMin: 34 10:30:21 -1210.023693 0.0902 MDMin: 35 10:30:22 -1210.023699 0.0957 MDMin: 36 10:30:23 -1210.024133 0.0242 MDMin: 37 10:30:23 -1210.024070 0.0216 MDMin: 38 10:30:24 -1210.023964 0.0191 MDMin: 39 10:30:25 -1210.023797 0.0182 MDMin: 40 10:30:26 -1210.023384 0.0650 MDMin: 41 10:30:27 -1210.021184 0.1877 MDMin: 42 10:30:27 -1210.023150 0.0645 MDMin: 43 10:30:28 -1210.022797 0.1001 MDMin: 44 10:30:29 -1210.023307 0.0409 MDMin: 45 10:30:30 -1210.023253 0.0347 MDMin: 46 10:30:30 -1210.023239 0.0581 MDMin: 47 10:30:31 -1210.023353 0.0395 MDMin: 48 10:30:32 -1210.023098 0.0822 MDMin: 49 10:30:33 -1210.023503 0.0688 MDMin: 50 10:30:33 -1210.023836 0.0565 MDMin: 51 10:30:34 -1210.023917 0.1118 MDMin: 52 10:30:35 -1210.023807 0.1293 MDMin: 53 10:30:35 -1210.023754 0.0536 MDMin: 54 10:30:36 -1210.023579 0.0681 MDMin: 55 10:30:36 -1210.023288 0.0712 MDMin: 56 10:30:37 -1210.022931 0.0720 MDMin: 57 10:30:38 -1210.022621 0.1888 MDMin: 58 10:30:39 -1210.022551 0.3587 MDMin: 59 10:30:39 -1210.022549 0.2222 MDMin: 60 10:30:40 -1210.022532 0.2847 MDMin: 61 10:30:41 -1210.022510 0.3289 MDMin: 62 10:30:41 -1210.022527 0.4366 MDMin: 63 10:30:42 -1210.022606 0.2838 MDMin: 64 10:30:42 -1210.022673 0.1815 MDMin: 65 10:30:43 -1210.022679 0.1192 MDMin: 66 10:30:44 -1210.022681 0.1226 MDMin: 67 10:30:44 -1210.022648 0.3222 MDMin: 68 10:30:45 -1210.022688 0.1322 MDMin: 69 10:30:46 -1210.022687 0.0856 MDMin: 70 10:30:46 -1210.022662 0.1160 MDMin: 71 10:30:47 -1210.022602 0.1782 MDMin: 72 10:30:48 -1210.022493 0.2706 MDMin: 73 10:30:48 -1210.022334 0.3587 MDMin: 74 10:30:49 -1210.022393 0.3138 MDMin: 75 10:30:50 -1210.022435 0.2712 MDMin: 76 10:30:50 -1210.022323 0.1893 MDMin: 77 10:30:51 -1210.022079 0.2186 MDMin: 78 10:30:52 -1210.022258 0.0905 MDMin: 79 10:30:53 -1210.022188 0.0670 MDMin: 80 10:30:53 -1210.022001 0.0749 MDMin: 81 10:30:54 -1210.021648 0.1155 MDMin: 82 10:30:55 -1210.021766 0.0585 MDMin: 83 10:30:55 -1210.021737 0.0269 MDMin: 84 10:30:56 -1210.021572 0.0326 MDMin: 85 10:30:56 -1210.021227 0.0691 MDMin: 86 10:30:57 -1210.020921 0.0921 MDMin: 87 10:30:58 -1210.021223 0.0210 MDMin: 88 10:30:58 -1210.021093 0.0207 MDMin: 89 10:30:59 -1210.020848 0.0374 MDMin: 90 10:31:00 -1210.020233 0.0988 MDMin: 91 10:31:00 -1210.020360 0.0686 MDMin: 92 10:31:01 -1210.020520 0.0184 MDMin: 93 10:31:01 -1210.020392 0.0179 MDMin: 94 10:31:02 -1210.020178 0.0272 MDMin: 95 10:31:02 -1210.019690 0.0800 MDMin: 96 10:31:03 -1210.019563 0.0822 MDMin: 97 10:31:03 -1210.019809 0.0276 MDMin: 98 10:31:05 -1210.019691 0.0291 MDMin: 99 10:31:05 -1210.019494 0.0507 MDMin: 100 10:31:06 -1210.019355 0.0563 MDMin: 101 10:31:06 -1210.019396 0.0308 MDMin: 102 10:31:07 -1210.019323 0.0243 MDMin: 103 10:31:07 -1210.019177 0.0399 MDMin: 104 10:31:08 -1210.018976 0.0590 MDMin: 105 10:31:09 -1210.018948 0.0506 MDMin: 106 10:31:09 -1210.018961 0.0280 MDMin: 107 10:31:09 -1210.018865 0.0352 MDMin: 108 10:31:10 -1210.018687 0.0538 MDMin: 109 10:31:10 -1210.018453 0.0776 MDMin: 110 10:31:11 -1210.018458 0.0668 MDMin: 111 10:31:11 -1210.018418 0.0623 MDMin: 112 10:31:12 -1210.018276 0.0734 MDMin: 113 10:31:13 -1210.017916 0.1045 MDMin: 114 10:31:13 -1210.017369 0.1501 MDMin: 115 10:31:14 -1210.016365 0.2165 MDMin: 116 10:31:15 -1210.015604 0.2903 MDMin: 117 10:31:15 -1210.013037 0.3185 MDMin: 118 10:31:16 -1210.012188 0.3760 MDMin: 119 10:31:17 -1210.012581 0.2977 MDMin: 120 10:31:17 -1210.017101 0.1453 MDMin: 121 10:31:18 -1210.016822 0.1041 MDMin: 122 10:31:19 -1210.014678 0.2494 MDMin: 123 10:31:19 -1210.016061 0.1490 MDMin: 124 10:31:20 -1210.017126 0.0340 MDMin: 125 10:31:21 -1210.017100 0.0388 MDMin: 126 10:31:21 -1210.016888 0.0696 MDMin: 127 10:31:22 -1210.015181 0.2139 MDMin: 128 10:31:23 -1210.016108 0.1369 MDMin: 129 10:31:23 -1210.017024 0.0991 MDMin: 130 10:31:24 -1210.017019 0.1303 MDMin: 131 10:31:24 -1210.017013 0.1873 MDMin: 132 10:31:25 -1210.017002 0.2511 MDMin: 133 10:31:25 -1210.016925 0.2196 MDMin: 134 10:31:26 -1210.015105 0.2161 MDMin: 135 10:31:26 -1210.010614 0.3373 MDMin: 136 10:31:27 -1210.015606 0.1661 MDMin: 137 10:31:27 -1210.015048 0.2184 MDMin: 138 10:31:28 -1210.016860 0.0585 MDMin: 139 10:31:29 -1210.016784 0.0702 MDMin: 140 10:31:29 -1210.016454 0.1139 MDMin: 141 10:31:30 -1210.016282 0.1219 MDMin: 142 10:31:31 -1210.016813 0.0838 MDMin: 143 10:31:31 -1210.016788 0.1052 MDMin: 144 10:31:32 -1210.016505 0.1400 MDMin: 145 10:31:32 -1210.015723 0.1831 MDMin: 146 10:31:33 -1210.015627 0.2192 MDMin: 147 10:31:34 -1210.015734 0.2395 MDMin: 148 10:31:34 -1210.015966 0.2377 MDMin: 149 10:31:35 -1210.015380 0.2070 MDMin: 150 10:31:36 -1210.015601 0.1766 MDMin: 151 10:31:36 -1210.016299 0.1357 MDMin: 152 10:31:37 -1210.016613 0.1061 MDMin: 153 10:31:38 -1210.016433 0.1010 MDMin: 154 10:31:39 -1210.016279 0.1239 MDMin: 155 10:31:40 -1210.016682 0.0744 MDMin: 156 10:31:41 -1210.016839 0.0528 MDMin: 157 10:31:41 -1210.016761 0.0688 MDMin: 158 10:31:42 -1210.016520 0.1064 MDMin: 159 10:31:43 -1210.016709 0.0809 MDMin: 160 10:31:44 -1210.016973 0.0383 MDMin: 161 10:31:44 -1210.016967 0.0452 MDMin: 162 10:31:45 -1210.016792 0.0835 MDMin: 163 10:31:46 -1210.016661 0.0970 MDMin: 164 10:31:46 -1210.017108 0.0220 MDMin: 165 10:31:47 -1210.017129 0.0242 MDMin: 166 10:31:48 -1210.017069 0.0536 MDMin: 167 10:31:49 -1210.016689 0.1057 MDMin: 168 10:31:50 -1210.017224 0.0221 MDMin: 169 10:31:51 -1210.017252 0.0192 MDMin: 170 10:31:52 -1210.017244 0.0380 MDMin: 171 10:31:52 -1210.017047 0.0794 MDMin: 172 10:31:53 -1210.017295 0.0409 MDMin: 173 10:31:54 -1210.017376 0.0156 MDMin: 174 10:31:55 -1210.017399 0.0204 MDMin: 175 10:31:56 -1210.017371 0.0435 MDMin: 176 10:31:56 -1210.017258 0.0741 MDMin: 177 10:31:56 -1210.017508 0.0156 MDMin: 178 10:31:56 -1210.017537 0.0157 MDMin: 179 10:31:57 -1210.017569 0.0187 MDMin: 180 10:31:58 -1210.017486 0.0596 MDMin: 181 10:31:59 -1210.017521 0.0556 MDMin: 182 10:32:00 -1210.017664 0.0171 MDMin: 183 10:32:00 -1210.017689 0.0215 MDMin: 184 10:32:01 -1210.017688 0.0351 MDMin: 185 10:32:02 -1210.017703 0.0410 MDMin: 186 10:32:03 -1210.017784 0.0160 MDMin: 187 10:32:03 -1210.017813 0.0161 MDMin: 188 10:32:04 -1210.017830 0.0259 MDMin: 189 10:32:05 -1210.017819 0.0427 MDMin: 190 10:32:06 -1210.017898 0.0219 MDMin: 191 10:32:06 -1210.017935 0.0169 MDMin: 192 10:32:07 -1210.017961 0.0187 MDMin: 193 10:32:08 -1210.017966 0.0344 MDMin: 194 10:32:08 -1210.017991 0.0345 MDMin: 195 10:32:09 -1210.018060 0.0186 MDMin: 196 10:32:10 -1210.018088 0.0192 MDMin: 197 10:32:10 -1210.018109 0.0257 MDMin: 198 10:32:11 -1210.018095 0.0417 MDMin: 199 10:32:12 -1210.018175 0.0239 MDMin: 200 10:32:13 -1210.018213 0.0238 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1210.041376 Iterations: 16 Function evaluations: 32 Formation Energy: 1.785133613259859 Migration Energy: 0.8034899309068351 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:32:14 -2095.713075 1.5059 MDMin: 1 10:32:15 -2095.795790 1.1658 MDMin: 2 10:32:16 -2095.999399 0.6606 MDMin: 3 10:32:17 -2096.178479 0.6577 MDMin: 4 10:32:18 -2096.276303 0.8272 MDMin: 5 10:32:18 -2096.326462 0.4830 MDMin: 6 10:32:19 -2096.344469 0.4306 MDMin: 7 10:32:20 -2096.345260 0.6245 MDMin: 8 10:32:21 -2096.347717 0.6558 MDMin: 9 10:32:22 -2096.348868 0.6529 MDMin: 10 10:32:23 -2096.347636 0.7894 MDMin: 11 10:32:23 -2096.349586 0.7786 MDMin: 12 10:32:24 -2096.345455 0.6640 MDMin: 13 10:32:24 -2096.348805 0.5608 MDMin: 14 10:32:25 -2096.352648 0.3925 MDMin: 15 10:32:26 -2096.360299 0.3565 MDMin: 16 10:32:26 -2096.360762 0.3349 MDMin: 17 10:32:27 -2096.357793 0.3749 MDMin: 18 10:32:28 -2096.359357 0.3253 MDMin: 19 10:32:28 -2096.363147 0.3008 MDMin: 20 10:32:29 -2096.363661 0.3651 MDMin: 21 10:32:30 -2096.362740 0.3427 MDMin: 22 10:32:31 -2096.363037 0.3116 MDMin: 23 10:32:32 -2096.365110 0.1911 MDMin: 24 10:32:32 -2096.365351 0.1715 MDMin: 25 10:32:33 -2096.364932 0.1443 MDMin: 26 10:32:34 -2096.364461 0.1682 MDMin: 27 10:32:34 -2096.365810 0.0696 MDMin: 28 10:32:35 -2096.365793 0.0620 MDMin: 29 10:32:36 -2096.365566 0.0784 MDMin: 30 10:32:36 -2096.363911 0.1763 MDMin: 31 10:32:37 -2096.365550 0.0545 MDMin: 32 10:32:37 -2096.365606 0.0369 MDMin: 33 10:32:38 -2096.365506 0.0385 MDMin: 34 10:32:39 -2096.365107 0.0690 MDMin: 35 10:32:39 -2096.364381 0.1332 MDMin: 36 10:32:40 -2096.365291 0.0234 MDMin: 37 10:32:41 -2096.365185 0.0202 MDMin: 38 10:32:42 -2096.364929 0.0585 MDMin: 39 10:32:42 -2096.364253 0.1070 MDMin: 40 10:32:44 -2096.364905 0.0212 MDMin: 41 10:32:45 -2096.364828 0.0178 MDMin: 42 10:32:46 -2096.364674 0.0337 MDMin: 43 10:32:46 -2096.364240 0.0710 MDMin: 44 10:32:47 -2096.364199 0.0743 MDMin: 45 10:32:48 -2096.364453 0.0192 MDMin: 46 10:32:49 -2096.364360 0.0198 MDMin: 47 10:32:50 -2096.364202 0.0268 MDMin: 48 10:32:51 -2096.363824 0.0580 MDMin: 49 10:32:52 -2096.363618 0.0910 MDMin: 50 10:32:52 -2096.364050 0.0264 MDMin: 51 10:32:53 -2096.364123 0.0297 MDMin: 52 10:32:54 -2096.364024 0.0803 MDMin: 53 10:32:54 -2096.364556 0.0648 MDMin: 54 10:32:56 -2096.364813 0.0846 MDMin: 55 10:32:56 -2096.364863 0.1270 MDMin: 56 10:32:57 -2096.364810 0.0740 MDMin: 57 10:32:58 -2096.364718 0.0905 MDMin: 58 10:32:59 -2096.364528 0.1251 MDMin: 59 10:32:59 -2096.364333 0.1836 MDMin: 60 10:33:00 -2096.364126 0.2563 MDMin: 61 10:33:00 -2096.364050 0.3170 MDMin: 62 10:33:01 -2096.363954 0.3327 MDMin: 63 10:33:02 -2096.363924 0.2865 MDMin: 64 10:33:03 -2096.363896 0.2738 MDMin: 65 10:33:04 -2096.363942 0.1746 MDMin: 66 10:33:04 -2096.363941 0.1296 MDMin: 67 10:33:05 -2096.363970 0.1833 MDMin: 68 10:33:06 -2096.363998 0.1766 MDMin: 69 10:33:07 -2096.364053 0.1289 MDMin: 70 10:33:08 -2096.364095 0.0934 MDMin: 71 10:33:09 -2096.364160 0.1576 MDMin: 72 10:33:09 -2096.364214 0.1762 MDMin: 73 10:33:10 -2096.364280 0.1816 MDMin: 74 10:33:11 -2096.364325 0.1567 MDMin: 75 10:33:11 -2096.364375 0.2120 MDMin: 76 10:33:12 -2096.364402 0.2828 MDMin: 77 10:33:13 -2096.364427 0.3308 MDMin: 78 10:33:14 -2096.364448 0.3182 MDMin: 79 10:33:15 -2096.364509 0.2669 MDMin: 80 10:33:15 -2096.364528 0.2034 MDMin: 81 10:33:16 -2096.364515 0.1865 MDMin: 82 10:33:17 -2096.364499 0.1411 MDMin: 83 10:33:18 -2096.364501 0.1106 MDMin: 84 10:33:19 -2096.364462 0.0793 MDMin: 85 10:33:19 -2096.364383 0.1109 MDMin: 86 10:33:20 -2096.364306 0.0988 MDMin: 87 10:33:20 -2096.364292 0.0759 MDMin: 88 10:33:21 -2096.364234 0.0524 MDMin: 89 10:33:22 -2096.364111 0.0700 MDMin: 90 10:33:23 -2096.363951 0.0715 MDMin: 91 10:33:23 -2096.363941 0.0540 MDMin: 92 10:33:24 -2096.363903 0.0394 MDMin: 93 10:33:24 -2096.363772 0.0450 MDMin: 94 10:33:25 -2096.363553 0.0680 MDMin: 95 10:33:26 -2096.363494 0.0610 MDMin: 96 10:33:27 -2096.363516 0.0410 MDMin: 97 10:33:27 -2096.363414 0.0388 MDMin: 98 10:33:28 -2096.363207 0.0594 MDMin: 99 10:33:29 -2096.363044 0.0670 MDMin: 100 10:33:30 -2096.363093 0.0421 MDMin: 101 10:33:30 -2096.363028 0.0313 MDMin: 102 10:33:31 -2096.362862 0.0464 MDMin: 103 10:33:31 -2096.362645 0.0632 MDMin: 104 10:33:32 -2096.362635 0.0494 MDMin: 105 10:33:33 -2096.362629 0.0263 MDMin: 106 10:33:34 -2096.362506 0.0348 MDMin: 107 10:33:35 -2096.362299 0.0529 MDMin: 108 10:33:36 -2096.362157 0.0617 MDMin: 109 10:33:37 -2096.362227 0.0256 MDMin: 110 10:33:37 -2096.362137 0.0286 MDMin: 111 10:33:37 -2096.361966 0.0432 MDMin: 112 10:33:38 -2096.361736 0.0679 MDMin: 113 10:33:38 -2096.361792 0.0417 MDMin: 114 10:33:39 -2096.361759 0.0329 MDMin: 115 10:33:39 -2096.361644 0.0390 MDMin: 116 10:33:40 -2096.361436 0.0636 MDMin: 117 10:33:41 -2096.361269 0.0761 MDMin: 118 10:33:41 -2096.361267 0.0655 MDMin: 119 10:33:41 -2096.361232 0.0592 MDMin: 120 10:33:42 -2096.361033 0.0780 MDMin: 121 10:33:43 -2096.360663 0.1131 MDMin: 122 10:33:43 -2096.359976 0.1618 MDMin: 123 10:33:44 -2096.359432 0.2300 MDMin: 124 10:33:45 -2096.358077 0.3006 MDMin: 125 10:33:46 -2096.356926 0.3217 MDMin: 126 10:33:46 -2096.353232 0.3593 MDMin: 127 10:33:47 -2096.357720 0.2497 MDMin: 128 10:33:48 -2096.358512 0.1816 MDMin: 129 10:33:48 -2096.358963 0.1635 MDMin: 130 10:33:49 -2096.358696 0.1658 MDMin: 131 10:33:50 -2096.359468 0.1103 MDMin: 132 10:33:51 -2096.359526 0.0977 MDMin: 133 10:33:51 -2096.359375 0.1139 MDMin: 134 10:33:53 -2096.359093 0.1302 MDMin: 135 10:33:53 -2096.359363 0.1085 MDMin: 136 10:33:54 -2096.359340 0.1210 MDMin: 137 10:33:55 -2096.359159 0.1563 MDMin: 138 10:33:56 -2096.358578 0.1990 MDMin: 139 10:33:57 -2096.358300 0.2359 MDMin: 140 10:33:57 -2096.357904 0.2514 MDMin: 141 10:33:58 -2096.358354 0.2388 MDMin: 142 10:33:58 -2096.358077 0.2023 MDMin: 143 10:33:59 -2096.358541 0.1597 MDMin: 144 10:34:00 -2096.358792 0.1256 MDMin: 145 10:34:01 -2096.359111 0.1001 MDMin: 146 10:34:02 -2096.359033 0.1034 MDMin: 147 10:34:03 -2096.359045 0.1068 MDMin: 148 10:34:03 -2096.359139 0.0915 MDMin: 149 10:34:04 -2096.359277 0.0772 MDMin: 150 10:34:05 -2096.359198 0.0856 MDMin: 151 10:34:05 -2096.359076 0.1047 MDMin: 152 10:34:06 -2096.358997 0.1073 MDMin: 153 10:34:07 -2096.359139 0.1139 MDMin: 154 10:34:07 -2096.359020 0.1437 MDMin: 155 10:34:08 -2096.358769 0.1820 MDMin: 156 10:34:09 -2096.358187 0.2189 MDMin: 157 10:34:10 -2096.358163 0.2397 MDMin: 158 10:34:10 -2096.357973 0.2358 MDMin: 159 10:34:11 -2096.358440 0.2096 MDMin: 160 10:34:12 -2096.358370 0.1711 MDMin: 161 10:34:13 -2096.358812 0.1344 MDMin: 162 10:34:13 -2096.358990 0.1044 MDMin: 163 10:34:14 -2096.359170 0.0909 MDMin: 164 10:34:15 -2096.359165 0.0893 MDMin: 165 10:34:15 -2096.359263 0.0832 MDMin: 166 10:34:16 -2096.359337 0.0721 MDMin: 167 10:34:17 -2096.359407 0.0674 MDMin: 168 10:34:17 -2096.359395 0.0704 MDMin: 169 10:34:18 -2096.359428 0.0721 MDMin: 170 10:34:19 -2096.359480 0.0644 MDMin: 171 10:34:20 -2096.359549 0.0589 MDMin: 172 10:34:20 -2096.359549 0.0615 MDMin: 173 10:34:21 -2096.359559 0.0671 MDMin: 174 10:34:22 -2096.359598 0.0620 MDMin: 175 10:34:23 -2096.359676 0.0543 MDMin: 176 10:34:24 -2096.359690 0.0551 MDMin: 177 10:34:24 -2096.359692 0.0627 MDMin: 178 10:34:25 -2096.359716 0.0606 MDMin: 179 10:34:26 -2096.359801 0.0512 MDMin: 180 10:34:27 -2096.359828 0.0496 MDMin: 181 10:34:28 -2096.359832 0.0575 MDMin: 182 10:34:28 -2096.359844 0.0583 MDMin: 183 10:34:29 -2096.359929 0.0488 MDMin: 184 10:34:29 -2096.359967 0.0448 MDMin: 185 10:34:30 -2096.359978 0.0516 MDMin: 186 10:34:30 -2096.359984 0.0547 MDMin: 187 10:34:31 -2096.360059 0.0465 MDMin: 188 10:34:31 -2096.360105 0.0404 MDMin: 189 10:34:32 -2096.360126 0.0454 MDMin: 190 10:34:32 -2096.360131 0.0498 MDMin: 191 10:34:33 -2096.360192 0.0445 MDMin: 192 10:34:33 -2096.360244 0.0367 MDMin: 193 10:34:34 -2096.360273 0.0394 MDMin: 194 10:34:35 -2096.360282 0.0442 MDMin: 195 10:34:35 -2096.360327 0.0427 MDMin: 196 10:34:36 -2096.360381 0.0339 MDMin: 197 10:34:36 -2096.360417 0.0341 MDMin: 198 10:34:37 -2096.360433 0.0385 MDMin: 199 10:34:38 -2096.360464 0.0407 MDMin: 200 10:34:38 -2096.360517 0.0321 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2096.393209 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7837617488603428 Migration Energy: 0.7930289824230385 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:34:41 -3332.692949 1.5067 MDMin: 1 10:34:41 -3332.775669 1.1668 MDMin: 2 10:34:42 -3332.979089 0.6603 MDMin: 3 10:34:43 -3333.158903 0.6581 MDMin: 4 10:34:44 -3333.256184 0.8286 MDMin: 5 10:34:44 -3333.307990 0.4835 MDMin: 6 10:34:45 -3333.325094 0.4282 MDMin: 7 10:34:46 -3333.325624 0.6165 MDMin: 8 10:34:47 -3333.328171 0.6506 MDMin: 9 10:34:47 -3333.329622 0.6482 MDMin: 10 10:34:48 -3333.328265 0.7914 MDMin: 11 10:34:49 -3333.329977 0.7811 MDMin: 12 10:34:50 -3333.325189 0.6675 MDMin: 13 10:34:50 -3333.326417 0.5408 MDMin: 14 10:34:51 -3333.329755 0.3872 MDMin: 15 10:34:52 -3333.341674 0.3537 MDMin: 16 10:34:53 -3333.341721 0.3263 MDMin: 17 10:34:54 -3333.336735 0.4153 MDMin: 18 10:34:55 -3333.337437 0.3633 MDMin: 19 10:34:55 -3333.343064 0.3014 MDMin: 20 10:34:56 -3333.343962 0.3663 MDMin: 21 10:34:57 -3333.342042 0.3129 MDMin: 22 10:34:58 -3333.339278 0.3459 MDMin: 23 10:34:59 -3333.346114 0.1637 MDMin: 24 10:34:59 -3333.345984 0.1644 MDMin: 25 10:35:01 -3333.345120 0.2005 MDMin: 26 10:35:01 -3333.346050 0.0639 MDMin: 27 10:35:02 -3333.346607 0.0495 MDMin: 28 10:35:03 -3333.347276 0.0474 MDMin: 29 10:35:04 -3333.346949 0.1084 MDMin: 30 10:35:05 -3333.347594 0.0536 MDMin: 31 10:35:06 -3333.347977 0.0631 MDMin: 32 10:35:06 -3333.347505 0.0985 MDMin: 33 10:35:07 -3333.347979 0.0451 MDMin: 34 10:35:08 -3333.348302 0.0478 MDMin: 35 10:35:09 -3333.348282 0.0385 MDMin: 36 10:35:10 -3333.348389 0.0405 MDMin: 37 10:35:11 -3333.348359 0.0391 MDMin: 38 10:35:11 -3333.348472 0.0396 MDMin: 39 10:35:12 -3333.348419 0.0391 MDMin: 40 10:35:13 -3333.348539 0.0391 MDMin: 41 10:35:13 -3333.348466 0.0390 MDMin: 42 10:35:14 -3333.348593 0.0388 MDMin: 43 10:35:14 -3333.348503 0.0388 MDMin: 44 10:35:15 -3333.348633 0.0341 MDMin: 45 10:35:16 -3333.348338 0.0469 MDMin: 46 10:35:17 -3333.348495 0.0405 MDMin: 47 10:35:18 -3333.348639 0.0416 MDMin: 48 10:35:19 -3333.348695 0.0340 MDMin: 49 10:35:19 -3333.348608 0.0410 MDMin: 50 10:35:20 -3333.348711 0.0353 MDMin: 51 10:35:21 -3333.348615 0.0395 MDMin: 52 10:35:22 -3333.348716 0.0362 MDMin: 53 10:35:22 -3333.348612 0.0386 MDMin: 54 10:35:23 -3333.348715 0.0365 MDMin: 55 10:35:23 -3333.348604 0.0381 MDMin: 56 10:35:24 -3333.348702 0.0339 MDMin: 57 10:35:25 -3333.348407 0.0447 MDMin: 58 10:35:25 -3333.348516 0.0399 MDMin: 59 10:35:26 -3333.348644 0.0395 MDMin: 60 10:35:26 -3333.348650 0.0336 MDMin: 61 10:35:27 -3333.348581 0.0396 MDMin: 62 10:35:28 -3333.348635 0.0347 MDMin: 63 10:35:29 -3333.348557 0.0384 MDMin: 64 10:35:29 -3333.348610 0.0355 MDMin: 65 10:35:30 -3333.348527 0.0377 MDMin: 66 10:35:31 -3333.348582 0.0359 MDMin: 67 10:35:31 -3333.348492 0.0373 MDMin: 68 10:35:32 -3333.348551 0.0361 MDMin: 69 10:35:33 -3333.348453 0.0371 MDMin: 70 10:35:33 -3333.348516 0.0363 MDMin: 71 10:35:34 -3333.348408 0.0370 MDMin: 72 10:35:34 -3333.348476 0.0364 MDMin: 73 10:35:35 -3333.348359 0.0396 MDMin: 74 10:35:35 -3333.348431 0.0436 MDMin: 75 10:35:36 -3333.348302 0.0487 MDMin: 76 10:35:37 -3333.348378 0.0554 MDMin: 77 10:35:37 -3333.348234 0.0645 MDMin: 78 10:35:38 -3333.348312 0.0775 MDMin: 79 10:35:39 -3333.348150 0.0969 MDMin: 80 10:35:39 -3333.348224 0.1270 MDMin: 81 10:35:40 -3333.348023 0.1744 MDMin: 82 10:35:40 -3333.348039 0.2440 MDMin: 83 10:35:41 -3333.347597 0.3172 MDMin: 84 10:35:42 -3333.346932 0.3273 MDMin: 85 10:35:42 -3333.346111 0.2665 MDMin: 86 10:35:43 -3333.348070 0.2242 MDMin: 87 10:35:44 -3333.347895 0.1662 MDMin: 88 10:35:44 -3333.347867 0.1114 MDMin: 89 10:35:45 -3333.347788 0.1010 MDMin: 90 10:35:46 -3333.347991 0.0635 MDMin: 91 10:35:47 -3333.347836 0.0433 MDMin: 92 10:35:47 -3333.347927 0.0497 MDMin: 93 10:35:48 -3333.347732 0.0593 MDMin: 94 10:35:48 -3333.347828 0.0726 MDMin: 95 10:35:49 -3333.347573 0.0924 MDMin: 96 10:35:49 -3333.347696 0.1227 MDMin: 97 10:35:50 -3333.347374 0.1705 MDMin: 98 10:35:51 -3333.347406 0.2404 MDMin: 99 10:35:51 -3333.346950 0.3157 MDMin: 100 10:35:52 -3333.345884 0.3341 MDMin: 101 10:35:53 -3333.345731 0.2802 MDMin: 102 10:35:53 -3333.346667 0.2256 MDMin: 103 10:35:54 -3333.346973 0.1764 MDMin: 104 10:35:54 -3333.346886 0.1165 MDMin: 105 10:35:55 -3333.346792 0.1139 MDMin: 106 10:35:55 -3333.346988 0.0649 MDMin: 107 10:35:56 -3333.346929 0.0432 MDMin: 108 10:35:57 -3333.346906 0.0389 MDMin: 109 10:35:57 -3333.346833 0.0379 MDMin: 110 10:35:59 -3333.346826 0.0388 MDMin: 111 10:36:00 -3333.346721 0.0365 MDMin: 112 10:36:01 -3333.346741 0.0362 MDMin: 113 10:36:02 -3333.346614 0.0357 MDMin: 114 10:36:02 -3333.346654 0.0351 MDMin: 115 10:36:03 -3333.346510 0.0352 MDMin: 116 10:36:03 -3333.346567 0.0347 MDMin: 117 10:36:04 -3333.346410 0.0349 MDMin: 118 10:36:05 -3333.346472 0.0304 MDMin: 119 10:36:06 -3333.346085 0.0418 MDMin: 120 10:36:06 -3333.346173 0.0363 MDMin: 121 10:36:07 -3333.346200 0.0372 MDMin: 122 10:36:08 -3333.346216 0.0322 MDMin: 123 10:36:09 -3333.346076 0.0371 MDMin: 124 10:36:09 -3333.346137 0.0345 MDMin: 125 10:36:10 -3333.345992 0.0358 MDMin: 126 10:36:10 -3333.346055 0.0344 MDMin: 127 10:36:11 -3333.345907 0.0350 MDMin: 128 10:36:12 -3333.345967 0.0310 MDMin: 129 10:36:13 -3333.345596 0.0411 MDMin: 130 10:36:14 -3333.345664 0.0370 MDMin: 131 10:36:15 -3333.345761 0.0364 MDMin: 132 10:36:16 -3333.345716 0.0313 MDMin: 133 10:36:17 -3333.345634 0.0364 MDMin: 134 10:36:18 -3333.345645 0.0345 MDMin: 135 10:36:18 -3333.345555 0.0354 MDMin: 136 10:36:19 -3333.345566 0.0346 MDMin: 137 10:36:20 -3333.345476 0.0348 MDMin: 138 10:36:21 -3333.345487 0.0346 MDMin: 139 10:36:22 -3333.345396 0.0345 MDMin: 140 10:36:22 -3333.345409 0.0346 MDMin: 141 10:36:23 -3333.345316 0.0346 MDMin: 142 10:36:24 -3333.345332 0.0346 MDMin: 143 10:36:24 -3333.345236 0.0348 MDMin: 144 10:36:25 -3333.345255 0.0347 MDMin: 145 10:36:26 -3333.345156 0.0350 MDMin: 146 10:36:26 -3333.345178 0.0349 MDMin: 147 10:36:27 -3333.345076 0.0351 MDMin: 148 10:36:28 -3333.345101 0.0350 MDMin: 149 10:36:29 -3333.344995 0.0353 MDMin: 150 10:36:30 -3333.345023 0.0353 MDMin: 151 10:36:30 -3333.344913 0.0356 MDMin: 152 10:36:31 -3333.344944 0.0355 MDMin: 153 10:36:32 -3333.344830 0.0359 MDMin: 154 10:36:33 -3333.344863 0.0359 MDMin: 155 10:36:33 -3333.344744 0.0364 MDMin: 156 10:36:34 -3333.344780 0.0365 MDMin: 157 10:36:35 -3333.344655 0.0371 MDMin: 158 10:36:35 -3333.344692 0.0374 MDMin: 159 10:36:36 -3333.344561 0.0382 MDMin: 160 10:36:37 -3333.344597 0.0389 MDMin: 161 10:36:38 -3333.344458 0.0403 MDMin: 162 10:36:39 -3333.344493 0.0418 MDMin: 163 10:36:39 -3333.344341 0.0500 MDMin: 164 10:36:40 -3333.344371 0.0620 MDMin: 165 10:36:41 -3333.344200 0.0806 MDMin: 166 10:36:42 -3333.344207 0.1106 MDMin: 167 10:36:43 -3333.343962 0.1599 MDMin: 168 10:36:44 -3333.343777 0.2343 MDMin: 169 10:36:45 -3333.342982 0.3125 MDMin: 170 10:36:46 -3333.341597 0.3254 MDMin: 171 10:36:46 -3333.340362 0.3138 MDMin: 172 10:36:47 -3333.343311 0.2178 MDMin: 173 10:36:47 -3333.343832 0.1570 MDMin: 174 10:36:48 -3333.343611 0.1583 MDMin: 175 10:36:49 -3333.343614 0.1527 MDMin: 176 10:36:49 -3333.344148 0.0529 MDMin: 177 10:36:50 -3333.343912 0.0576 MDMin: 178 10:36:51 -3333.344014 0.0882 MDMin: 179 10:36:51 -3333.343330 0.1603 MDMin: 180 10:36:52 -3333.343605 0.1209 MDMin: 181 10:36:52 -3333.343709 0.1510 MDMin: 182 10:36:53 -3333.343097 0.1929 MDMin: 183 10:36:53 -3333.343217 0.2297 MDMin: 184 10:36:54 -3333.342785 0.2481 MDMin: 185 10:36:55 -3333.342440 0.2308 MDMin: 186 10:36:55 -3333.342308 0.1973 MDMin: 187 10:36:56 -3333.342640 0.1639 MDMin: 188 10:36:57 -3333.342777 0.1148 MDMin: 189 10:36:58 -3333.342167 0.1209 MDMin: 190 10:36:58 -3333.342851 0.0645 MDMin: 191 10:36:59 -3333.342806 0.0498 MDMin: 192 10:37:00 -3333.342762 0.0579 MDMin: 193 10:37:00 -3333.342705 0.0720 MDMin: 194 10:37:01 -3333.342702 0.0767 MDMin: 195 10:37:02 -3333.342636 0.0727 MDMin: 196 10:37:02 -3333.342697 0.0691 MDMin: 197 10:37:03 -3333.342545 0.0747 MDMin: 198 10:37:04 -3333.342623 0.0917 MDMin: 199 10:37:04 -3333.342420 0.1153 MDMin: 200 10:37:05 -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: 1.7831334925099327 Migration Energy: 0.8386090857015915 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8034899309068351, 1.785133613259859] [6, 0.7930289824230385, 1.7837617488603428] [7, 0.8386090857015915, 1.7831334925099327] [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: [0.8034899309068351, 0.7930289824230385] Fitting Results: (array([0.77865955, 3.1037979 ]), 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: [0.7930289824230385, 0.8386090857015915] Fitting Results: (array([ 0.91613115, -26.59006844]), 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: [0.8034899309068351, 0.7930289824230385, 0.8386090857015915] Fitting Results: (array([ 0.84028773, -5.5152623 ]), array([0.00073301]), 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: [1.785133613259859, 1.7837617488603428] Fitting Results: (array([1.78187732, 0.40703669]), 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: [1.7837617488603428, 1.7831334925099327] Fitting Results: (array([1.78206496, 0.36650596]), 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: [1.785133613259859, 1.7837617488603428, 1.7831334925099327] Fitting Results: (array([1.78196144, 0.39527208]), array([1.36566968e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9161311511202327, 0.07584341742060696] Vacancy Formation Energy: [1.782064962024196, 0.00010352270375402206] 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" 0.9161311511202327 "source-unit" "eV" "source-std-uncert-value" 0.07584341742060696 } "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" 2.9199999994598342 "source-unit" "angstrom" } "host-b" { "source-value" 2.9199999994598342 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340031735833 "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" 1.782064962024196 "source-unit" "eV" "source-std-uncert-value" 0.00010352270375402206 } "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" 2.9199999994598342 "source-unit" "angstrom" } "host-b" { "source-value" 2.9199999994598342 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340031735833 "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" -9.740000000003478 "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" 2.9199999994598342 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9199999994598342 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340031735833 "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" ] } } ]