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_KimKimJung_2017_NiAlTi__MO_478967255435_002 hcp [2.919999986886982, 4.768340011204451] 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 10:30:02 -1209.455205 1.1651 MDMin: 2 10:30:03 -1209.658936 0.6610 MDMin: 3 10:30:03 -1209.836773 0.6570 MDMin: 4 10:30:04 -1209.935588 0.8253 MDMin: 5 10:30:04 -1209.982687 0.4806 MDMin: 6 10:30:04 -1210.002773 0.4320 MDMin: 7 10:30:05 -1210.003955 0.6334 MDMin: 8 10:30:05 -1210.006364 0.6646 MDMin: 9 10:30:05 -1210.007009 0.6620 MDMin: 10 10:30:06 -1210.005986 0.7839 MDMin: 11 10:30:06 -1210.008168 0.7776 MDMin: 12 10:30:07 -1210.004045 0.6693 MDMin: 13 10:30:08 -1210.005474 0.5700 MDMin: 14 10:30:09 -1210.011230 0.3922 MDMin: 15 10:30:09 -1210.018642 0.3562 MDMin: 16 10:30:10 -1210.019089 0.3364 MDMin: 17 10:30:11 -1210.016178 0.3715 MDMin: 18 10:30:12 -1210.017719 0.3326 MDMin: 19 10:30:13 -1210.021501 0.3053 MDMin: 20 10:30:14 -1210.022082 0.3667 MDMin: 21 10:30:14 -1210.021200 0.3367 MDMin: 22 10:30:15 -1210.021544 0.2996 MDMin: 23 10:30:16 -1210.023728 0.1864 MDMin: 24 10:30:16 -1210.023926 0.1530 MDMin: 25 10:30:17 -1210.023599 0.1352 MDMin: 26 10:30:18 -1210.022909 0.1770 MDMin: 27 10:30:19 -1210.024309 0.0745 MDMin: 28 10:30:20 -1210.024343 0.0661 MDMin: 29 10:30:20 -1210.024140 0.0848 MDMin: 30 10:30:21 -1210.023157 0.1458 MDMin: 31 10:30:21 -1210.024279 0.0498 MDMin: 32 10:30:22 -1210.024304 0.0394 MDMin: 33 10:30:22 -1210.024193 0.0512 MDMin: 34 10:30:23 -1210.023693 0.0902 MDMin: 35 10:30:23 -1210.023699 0.0957 MDMin: 36 10:30:24 -1210.024133 0.0242 MDMin: 37 10:30:24 -1210.024070 0.0216 MDMin: 38 10:30:25 -1210.023964 0.0191 MDMin: 39 10:30:26 -1210.023798 0.0182 MDMin: 40 10:30:26 -1210.023384 0.0650 MDMin: 41 10:30:27 -1210.021183 0.1877 MDMin: 42 10:30:28 -1210.023150 0.0645 MDMin: 43 10:30:28 -1210.022796 0.1001 MDMin: 44 10:30:29 -1210.023307 0.0409 MDMin: 45 10:30:29 -1210.023253 0.0347 MDMin: 46 10:30:30 -1210.023240 0.0581 MDMin: 47 10:30:31 -1210.023353 0.0394 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 0.1292 MDMin: 53 10:30:36 -1210.023754 0.0536 MDMin: 54 10:30:36 -1210.023580 0.0681 MDMin: 55 10:30:37 -1210.023288 0.0712 MDMin: 56 10:30:37 -1210.022931 0.0720 MDMin: 57 10:30:38 -1210.022620 0.1857 MDMin: 58 10:30:39 -1210.022549 0.3602 MDMin: 59 10:30:39 -1210.022547 0.2240 MDMin: 60 10:30:40 -1210.022532 0.2859 MDMin: 61 10:30:41 -1210.022510 0.3289 MDMin: 62 10:30:42 -1210.022529 0.4356 MDMin: 63 10:30:43 -1210.022607 0.2743 MDMin: 64 10:30:43 -1210.022671 0.1822 MDMin: 65 10:30:44 -1210.022677 0.1199 MDMin: 66 10:30:44 -1210.022680 0.1717 MDMin: 67 10:30:45 -1210.022659 0.3350 MDMin: 68 10:30:46 -1210.022712 0.0634 MDMin: 69 10:30:46 -1210.022699 0.0817 MDMin: 70 10:30:47 -1210.022655 0.1231 MDMin: 71 10:30:48 -1210.022575 0.2052 MDMin: 72 10:30:49 -1210.022470 0.3032 MDMin: 73 10:30:50 -1210.022374 0.4467 MDMin: 74 10:30:50 -1210.022426 0.2996 MDMin: 75 10:30:51 -1210.022359 0.2354 MDMin: 76 10:30:51 -1210.022169 0.1992 MDMin: 77 10:30:52 -1210.022044 0.2237 MDMin: 78 10:30:53 -1210.022189 0.0802 MDMin: 79 10:30:53 -1210.022063 0.0518 MDMin: 80 10:30:54 -1210.021853 0.0991 MDMin: 81 10:30:55 -1210.021624 0.1884 MDMin: 82 10:30:55 -1210.021642 0.0271 MDMin: 83 10:30:56 -1210.021499 0.0328 MDMin: 84 10:30:57 -1210.021286 0.0593 MDMin: 85 10:30:57 -1210.021055 0.1470 MDMin: 86 10:30:58 -1210.020968 0.0600 MDMin: 87 10:30:59 -1210.020889 0.0219 MDMin: 88 10:30:59 -1210.020744 0.0246 MDMin: 89 10:31:00 -1210.020525 0.0446 MDMin: 90 10:31:01 -1210.020235 0.1001 MDMin: 91 10:31:01 -1210.020244 0.0320 MDMin: 92 10:31:02 -1210.020178 0.0180 MDMin: 93 10:31:03 -1210.020031 0.0188 MDMin: 94 10:31:04 -1210.019781 0.0466 MDMin: 95 10:31:05 -1210.019481 0.0764 MDMin: 96 10:31:05 -1210.019680 0.0155 MDMin: 97 10:31:06 -1210.019578 0.0155 MDMin: 98 10:31:06 -1210.019401 0.0291 MDMin: 99 10:31:07 -1210.019035 0.0716 MDMin: 100 10:31:08 -1210.018966 0.0687 MDMin: 101 10:31:09 -1210.019139 0.0156 MDMin: 102 10:31:09 -1210.019046 0.0163 MDMin: 103 10:31:10 -1210.018911 0.0198 MDMin: 104 10:31:10 -1210.018740 0.0269 MDMin: 105 10:31:11 -1210.018469 0.0503 MDMin: 106 10:31:11 -1210.017381 0.1589 MDMin: 107 10:31:12 -1210.017048 0.1642 MDMin: 108 10:31:13 -1210.018213 0.1089 MDMin: 109 10:31:13 -1210.018106 0.1548 MDMin: 110 10:31:14 -1210.017699 0.2359 MDMin: 111 10:31:15 -1210.015979 0.3145 MDMin: 112 10:31:15 -1210.009419 0.4802 MDMin: 113 10:31:16 -1210.006727 0.4244 MDMin: 114 10:31:17 -1210.016147 0.1679 MDMin: 115 10:31:18 -1210.015200 0.2331 MDMin: 116 10:31:19 -1210.014767 0.2248 MDMin: 117 10:31:19 -1210.017347 0.0558 MDMin: 118 10:31:20 -1210.017324 0.0401 MDMin: 119 10:31:21 -1210.017260 0.0442 MDMin: 120 10:31:22 -1210.016770 0.0971 MDMin: 121 10:31:22 -1210.013087 0.3125 MDMin: 122 10:31:23 -1210.016936 0.1173 MDMin: 123 10:31:23 -1210.016929 0.1514 MDMin: 124 10:31:24 -1210.016863 0.2092 MDMin: 125 10:31:25 -1210.016361 0.2583 MDMin: 126 10:31:26 -1210.012415 0.2920 MDMin: 127 10:31:26 -1210.013594 0.2994 MDMin: 128 10:31:26 -1210.016962 0.1604 MDMin: 129 10:31:26 -1210.016889 0.1137 MDMin: 130 10:31:27 -1210.016061 0.1564 MDMin: 131 10:31:27 -1210.015446 0.1802 MDMin: 132 10:31:27 -1210.017017 0.0424 MDMin: 133 10:31:28 -1210.016966 0.0506 MDMin: 134 10:31:28 -1210.016553 0.1049 MDMin: 135 10:31:29 -1210.015828 0.1726 MDMin: 136 10:31:29 -1210.016815 0.0933 MDMin: 137 10:31:30 -1210.016941 0.1141 MDMin: 138 10:31:30 -1210.016775 0.1508 MDMin: 139 10:31:31 -1210.016056 0.1998 MDMin: 140 10:31:32 -1210.014482 0.2344 MDMin: 141 10:31:32 -1210.015824 0.2409 MDMin: 142 10:31:33 -1210.016111 0.2262 MDMin: 143 10:31:33 -1210.015970 0.1868 MDMin: 144 10:31:34 -1210.015447 0.1738 MDMin: 145 10:31:35 -1210.016616 0.1154 MDMin: 146 10:31:35 -1210.016704 0.0889 MDMin: 147 10:31:36 -1210.016516 0.1037 MDMin: 148 10:31:37 -1210.016314 0.1178 MDMin: 149 10:31:38 -1210.016866 0.0543 MDMin: 150 10:31:38 -1210.016887 0.0516 MDMin: 151 10:31:39 -1210.016736 0.0825 MDMin: 152 10:31:40 -1210.016479 0.1084 MDMin: 153 10:31:41 -1210.016957 0.0480 MDMin: 154 10:31:41 -1210.016994 0.0418 MDMin: 155 10:31:42 -1210.016907 0.0664 MDMin: 156 10:31:43 -1210.016673 0.0965 MDMin: 157 10:31:44 -1210.017030 0.0490 MDMin: 158 10:31:44 -1210.017094 0.0355 MDMin: 159 10:31:45 -1210.017064 0.0511 MDMin: 160 10:31:45 -1210.016913 0.0783 MDMin: 161 10:31:46 -1210.017091 0.0549 MDMin: 162 10:31:47 -1210.017199 0.0294 MDMin: 163 10:31:48 -1210.017208 0.0360 MDMin: 164 10:31:49 -1210.017132 0.0587 MDMin: 165 10:31:49 -1210.017139 0.0640 MDMin: 166 10:31:50 -1210.017308 0.0231 MDMin: 167 10:31:51 -1210.017333 0.0238 MDMin: 168 10:31:52 -1210.017311 0.0413 MDMin: 169 10:31:53 -1210.017224 0.0675 MDMin: 170 10:31:53 -1210.017411 0.0243 MDMin: 171 10:31:54 -1210.017446 0.0184 MDMin: 172 10:31:55 -1210.017455 0.0283 MDMin: 173 10:31:56 -1210.017399 0.0543 MDMin: 174 10:31:57 -1210.017482 0.0379 MDMin: 175 10:31:57 -1210.017561 0.0157 MDMin: 176 10:31:58 -1210.017586 0.0157 MDMin: 177 10:31:59 -1210.017591 0.0323 MDMin: 178 10:32:00 -1210.017520 0.0570 MDMin: 179 10:32:00 -1210.017685 0.0159 MDMin: 180 10:32:01 -1210.017711 0.0160 MDMin: 181 10:32:02 -1210.017736 0.0213 MDMin: 182 10:32:03 -1210.017695 0.0473 MDMin: 183 10:32:03 -1210.017780 0.0315 MDMin: 184 10:32:04 -1210.017837 0.0166 MDMin: 185 10:32:05 -1210.017866 0.0169 MDMin: 186 10:32:05 -1210.017896 0.0202 MDMin: 187 10:32:06 -1210.017844 0.0523 MDMin: 188 10:32:07 -1210.017948 0.0277 MDMin: 189 10:32:07 -1210.018000 0.0190 MDMin: 190 10:32:08 -1210.018030 0.0198 MDMin: 191 10:32:08 -1210.018065 0.0214 MDMin: 192 10:32:09 -1210.018027 0.0470 MDMin: 193 10:32:10 -1210.018071 0.0451 MDMin: 194 10:32:11 -1210.018174 0.0267 MDMin: 195 10:32:11 -1210.018204 0.0295 MDMin: 196 10:32:12 -1210.018244 0.0351 MDMin: 197 10:32:12 -1210.018248 0.0452 MDMin: 198 10:32:13 -1210.018013 0.0848 MDMin: 199 10:32:14 -1210.018177 0.0717 MDMin: 200 10:32:15 -1210.018351 0.0846 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1210.038690 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7851335812067646 Migration Energy: 0.8061761060994286 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:32:19 -2095.713075 1.5059 MDMin: 1 10:32:20 -2095.795790 1.1658 MDMin: 2 10:32:21 -2095.999399 0.6606 MDMin: 3 10:32:22 -2096.178479 0.6577 MDMin: 4 10:32:22 -2096.276303 0.8272 MDMin: 5 10:32:24 -2096.326462 0.4830 MDMin: 6 10:32:24 -2096.344469 0.4306 MDMin: 7 10:32:26 -2096.345261 0.6245 MDMin: 8 10:32:26 -2096.347717 0.6558 MDMin: 9 10:32:27 -2096.348868 0.6529 MDMin: 10 10:32:28 -2096.347636 0.7894 MDMin: 11 10:32:29 -2096.349586 0.7786 MDMin: 12 10:32:30 -2096.345455 0.6640 MDMin: 13 10:32:31 -2096.348805 0.5608 MDMin: 14 10:32:32 -2096.352648 0.3925 MDMin: 15 10:32:32 -2096.360299 0.3565 MDMin: 16 10:32:34 -2096.360762 0.3349 MDMin: 17 10:32:34 -2096.357793 0.3749 MDMin: 18 10:32:35 -2096.359357 0.3253 MDMin: 19 10:32:36 -2096.363147 0.3008 MDMin: 20 10:32:37 -2096.363661 0.3651 MDMin: 21 10:32:38 -2096.362740 0.3427 MDMin: 22 10:32:39 -2096.363037 0.3116 MDMin: 23 10:32:39 -2096.365110 0.1911 MDMin: 24 10:32:40 -2096.365351 0.1715 MDMin: 25 10:32:41 -2096.364932 0.1443 MDMin: 26 10:32:41 -2096.364461 0.1682 MDMin: 27 10:32:42 -2096.365810 0.0696 MDMin: 28 10:32:43 -2096.365793 0.0620 MDMin: 29 10:32:43 -2096.365566 0.0784 MDMin: 30 10:32:44 -2096.363911 0.1763 MDMin: 31 10:32:45 -2096.365550 0.0545 MDMin: 32 10:32:46 -2096.365606 0.0369 MDMin: 33 10:32:47 -2096.365506 0.0385 MDMin: 34 10:32:48 -2096.365107 0.0690 MDMin: 35 10:32:48 -2096.364381 0.1332 MDMin: 36 10:32:48 -2096.365291 0.0234 MDMin: 37 10:32:49 -2096.365185 0.0202 MDMin: 38 10:32:50 -2096.364929 0.0585 MDMin: 39 10:32:51 -2096.364253 0.1070 MDMin: 40 10:32:52 -2096.364905 0.0212 MDMin: 41 10:32:53 -2096.364828 0.0178 MDMin: 42 10:32:54 -2096.364674 0.0337 MDMin: 43 10:32:55 -2096.364239 0.0711 MDMin: 44 10:32:56 -2096.364199 0.0743 MDMin: 45 10:32:57 -2096.364453 0.0192 MDMin: 46 10:32:57 -2096.364360 0.0198 MDMin: 47 10:32:58 -2096.364202 0.0269 MDMin: 48 10:32:59 -2096.363824 0.0580 MDMin: 49 10:33:00 -2096.363620 0.0909 MDMin: 50 10:33:01 -2096.364050 0.0264 MDMin: 51 10:33:02 -2096.364124 0.0297 MDMin: 52 10:33:03 -2096.364026 0.0803 MDMin: 53 10:33:04 -2096.364557 0.0647 MDMin: 54 10:33:05 -2096.364815 0.0846 MDMin: 55 10:33:05 -2096.364864 0.1272 MDMin: 56 10:33:06 -2096.364811 0.0738 MDMin: 57 10:33:06 -2096.364719 0.0905 MDMin: 58 10:33:07 -2096.364528 0.1251 MDMin: 59 10:33:08 -2096.364332 0.1837 MDMin: 60 10:33:09 -2096.364125 0.2565 MDMin: 61 10:33:10 -2096.364049 0.3171 MDMin: 62 10:33:11 -2096.363953 0.3326 MDMin: 63 10:33:12 -2096.363922 0.2863 MDMin: 64 10:33:13 -2096.363895 0.2738 MDMin: 65 10:33:14 -2096.363941 0.1744 MDMin: 66 10:33:15 -2096.363939 0.1295 MDMin: 67 10:33:16 -2096.363969 0.1833 MDMin: 68 10:33:17 -2096.363996 0.1766 MDMin: 69 10:33:18 -2096.364052 0.1288 MDMin: 70 10:33:18 -2096.364094 0.0933 MDMin: 71 10:33:19 -2096.364158 0.1575 MDMin: 72 10:33:20 -2096.364212 0.1764 MDMin: 73 10:33:21 -2096.364278 0.1817 MDMin: 74 10:33:22 -2096.364324 0.1569 MDMin: 75 10:33:22 -2096.364373 0.2123 MDMin: 76 10:33:23 -2096.364401 0.2831 MDMin: 77 10:33:24 -2096.364425 0.3309 MDMin: 78 10:33:24 -2096.364447 0.3179 MDMin: 79 10:33:25 -2096.364507 0.2666 MDMin: 80 10:33:26 -2096.364526 0.2031 MDMin: 81 10:33:26 -2096.364513 0.1865 MDMin: 82 10:33:27 -2096.364497 0.1411 MDMin: 83 10:33:28 -2096.364500 0.1103 MDMin: 84 10:33:28 -2096.364460 0.0791 MDMin: 85 10:33:29 -2096.364381 0.1109 MDMin: 86 10:33:30 -2096.364304 0.0990 MDMin: 87 10:33:30 -2096.364290 0.0757 MDMin: 88 10:33:31 -2096.364232 0.0523 MDMin: 89 10:33:32 -2096.364109 0.0699 MDMin: 90 10:33:33 -2096.363948 0.0717 MDMin: 91 10:33:34 -2096.363939 0.0539 MDMin: 92 10:33:35 -2096.363902 0.0392 MDMin: 93 10:33:35 -2096.363770 0.0449 MDMin: 94 10:33:36 -2096.363550 0.0681 MDMin: 95 10:33:36 -2096.363492 0.0611 MDMin: 96 10:33:38 -2096.363514 0.0408 MDMin: 97 10:33:39 -2096.363412 0.0387 MDMin: 98 10:33:40 -2096.363204 0.0594 MDMin: 99 10:33:40 -2096.363040 0.0672 MDMin: 100 10:33:41 -2096.363091 0.0419 MDMin: 101 10:33:42 -2096.363026 0.0312 MDMin: 102 10:33:43 -2096.362860 0.0464 MDMin: 103 10:33:43 -2096.362641 0.0634 MDMin: 104 10:33:45 -2096.362632 0.0494 MDMin: 105 10:33:46 -2096.362627 0.0261 MDMin: 106 10:33:46 -2096.362503 0.0347 MDMin: 107 10:33:47 -2096.362296 0.0529 MDMin: 108 10:33:47 -2096.362152 0.0620 MDMin: 109 10:33:48 -2096.362225 0.0254 MDMin: 110 10:33:48 -2096.362135 0.0284 MDMin: 111 10:33:49 -2096.361964 0.0431 MDMin: 112 10:33:49 -2096.361731 0.0682 MDMin: 113 10:33:50 -2096.361788 0.0419 MDMin: 114 10:33:51 -2096.361756 0.0328 MDMin: 115 10:33:51 -2096.361641 0.0389 MDMin: 116 10:33:52 -2096.361433 0.0635 MDMin: 117 10:33:53 -2096.361263 0.0765 MDMin: 118 10:33:54 -2096.361261 0.0660 MDMin: 119 10:33:55 -2096.361228 0.0594 MDMin: 120 10:33:56 -2096.361030 0.0785 MDMin: 121 10:33:57 -2096.360657 0.1134 MDMin: 122 10:33:58 -2096.359960 0.1633 MDMin: 123 10:33:58 -2096.359402 0.2320 MDMin: 124 10:33:59 -2096.358020 0.3021 MDMin: 125 10:34:00 -2096.356874 0.3218 MDMin: 126 10:34:01 -2096.353211 0.3595 MDMin: 127 10:34:01 -2096.357830 0.2437 MDMin: 128 10:34:02 -2096.358530 0.1807 MDMin: 129 10:34:03 -2096.358914 0.1669 MDMin: 130 10:34:04 -2096.358706 0.1649 MDMin: 131 10:34:05 -2096.359514 0.1049 MDMin: 132 10:34:06 -2096.359529 0.0972 MDMin: 133 10:34:06 -2096.359326 0.1186 MDMin: 134 10:34:07 -2096.359059 0.1324 MDMin: 135 10:34:08 -2096.359413 0.1027 MDMin: 136 10:34:09 -2096.359370 0.1218 MDMin: 137 10:34:09 -2096.359124 0.1583 MDMin: 138 10:34:10 -2096.358469 0.2015 MDMin: 139 10:34:10 -2096.358285 0.2372 MDMin: 140 10:34:11 -2096.357985 0.2514 MDMin: 141 10:34:12 -2096.358360 0.2376 MDMin: 142 10:34:13 -2096.358022 0.1999 MDMin: 143 10:34:14 -2096.358559 0.1579 MDMin: 144 10:34:15 -2096.358841 0.1230 MDMin: 145 10:34:16 -2096.359103 0.1007 MDMin: 146 10:34:16 -2096.359005 0.1059 MDMin: 147 10:34:17 -2096.359055 0.1054 MDMin: 148 10:34:17 -2096.359163 0.0886 MDMin: 149 10:34:18 -2096.359269 0.0782 MDMin: 150 10:34:19 -2096.359174 0.0883 MDMin: 151 10:34:19 -2096.359068 0.1053 MDMin: 152 10:34:20 -2096.359019 0.1051 MDMin: 153 10:34:21 -2096.359141 0.1150 MDMin: 154 10:34:21 -2096.359000 0.1455 MDMin: 155 10:34:22 -2096.358734 0.1840 MDMin: 156 10:34:23 -2096.358163 0.2203 MDMin: 157 10:34:24 -2096.358190 0.2400 MDMin: 158 10:34:25 -2096.357990 0.2350 MDMin: 159 10:34:26 -2096.358413 0.2077 MDMin: 160 10:34:27 -2096.358369 0.1693 MDMin: 161 10:34:27 -2096.358855 0.1334 MDMin: 162 10:34:28 -2096.358999 0.1032 MDMin: 163 10:34:29 -2096.359146 0.0939 MDMin: 164 10:34:31 -2096.359161 0.0897 MDMin: 165 10:34:31 -2096.359291 0.0789 MDMin: 166 10:34:32 -2096.359343 0.0712 MDMin: 167 10:34:33 -2096.359386 0.0710 MDMin: 168 10:34:34 -2096.359383 0.0721 MDMin: 169 10:34:34 -2096.359452 0.0678 MDMin: 170 10:34:35 -2096.359493 0.0622 MDMin: 171 10:34:36 -2096.359531 0.0625 MDMin: 172 10:34:37 -2096.359530 0.0646 MDMin: 173 10:34:38 -2096.359577 0.0636 MDMin: 174 10:34:38 -2096.359618 0.0583 MDMin: 175 10:34:39 -2096.359662 0.0573 MDMin: 176 10:34:39 -2096.359668 0.0592 MDMin: 177 10:34:40 -2096.359702 0.0606 MDMin: 178 10:34:41 -2096.359741 0.0559 MDMin: 179 10:34:42 -2096.359793 0.0531 MDMin: 180 10:34:42 -2096.359807 0.0540 MDMin: 181 10:34:43 -2096.359833 0.0571 MDMin: 182 10:34:44 -2096.359868 0.0534 MDMin: 183 10:34:45 -2096.359926 0.0492 MDMin: 184 10:34:46 -2096.359950 0.0488 MDMin: 185 10:34:47 -2096.359972 0.0528 MDMin: 186 10:34:48 -2096.360002 0.0505 MDMin: 187 10:34:48 -2096.360063 0.0453 MDMin: 188 10:34:49 -2096.360093 0.0436 MDMin: 189 10:34:50 -2096.360115 0.0479 MDMin: 190 10:34:50 -2096.360142 0.0471 MDMin: 191 10:34:51 -2096.360200 0.0418 MDMin: 192 10:34:51 -2096.360236 0.0387 MDMin: 193 10:34:52 -2096.360261 0.0427 MDMin: 194 10:34:53 -2096.360284 0.0433 MDMin: 195 10:34:54 -2096.360338 0.0387 MDMin: 196 10:34:55 -2096.360378 0.0345 MDMin: 197 10:34:55 -2096.360406 0.0377 MDMin: 198 10:34:56 -2096.360428 0.0394 MDMin: 199 10:34:57 -2096.360475 0.0363 MDMin: 200 10:34:58 -2096.360517 0.0313 [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: 1.783761719435006 Migration Energy: 0.7930157723985758 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:35:03 -3332.692949 1.5067 MDMin: 1 10:35:03 -3332.775669 1.1668 MDMin: 2 10:35:04 -3332.979089 0.6603 MDMin: 3 10:35:05 -3333.158903 0.6581 MDMin: 4 10:35:06 -3333.256184 0.8286 MDMin: 5 10:35:07 -3333.307990 0.4835 MDMin: 6 10:35:07 -3333.325094 0.4282 MDMin: 7 10:35:09 -3333.325624 0.6165 MDMin: 8 10:35:10 -3333.328171 0.6506 MDMin: 9 10:35:11 -3333.329622 0.6482 MDMin: 10 10:35:12 -3333.328265 0.7914 MDMin: 11 10:35:13 -3333.329977 0.7811 MDMin: 12 10:35:14 -3333.325189 0.6675 MDMin: 13 10:35:15 -3333.326418 0.5408 MDMin: 14 10:35:15 -3333.329755 0.3872 MDMin: 15 10:35:16 -3333.341674 0.3537 MDMin: 16 10:35:17 -3333.341721 0.3263 MDMin: 17 10:35:17 -3333.336735 0.4153 MDMin: 18 10:35:18 -3333.337436 0.3633 MDMin: 19 10:35:19 -3333.343064 0.3014 MDMin: 20 10:35:20 -3333.343962 0.3663 MDMin: 21 10:35:20 -3333.342042 0.3129 MDMin: 22 10:35:21 -3333.339276 0.3459 MDMin: 23 10:35:22 -3333.346114 0.1637 MDMin: 24 10:35:23 -3333.345983 0.1645 MDMin: 25 10:35:24 -3333.345120 0.2005 MDMin: 26 10:35:24 -3333.346050 0.0639 MDMin: 27 10:35:25 -3333.346607 0.0495 MDMin: 28 10:35:26 -3333.347276 0.0474 MDMin: 29 10:35:27 -3333.346948 0.1085 MDMin: 30 10:35:28 -3333.347594 0.0536 MDMin: 31 10:35:29 -3333.347977 0.0631 MDMin: 32 10:35:29 -3333.347506 0.0985 MDMin: 33 10:35:30 -3333.347980 0.0451 MDMin: 34 10:35:31 -3333.348302 0.0477 MDMin: 35 10:35:32 -3333.348283 0.0385 MDMin: 36 10:35:33 -3333.348389 0.0405 MDMin: 37 10:35:34 -3333.348360 0.0391 MDMin: 38 10:35:35 -3333.348472 0.0396 MDMin: 39 10:35:36 -3333.348420 0.0391 MDMin: 40 10:35:36 -3333.348539 0.0391 MDMin: 41 10:35:37 -3333.348467 0.0390 MDMin: 42 10:35:38 -3333.348592 0.0388 MDMin: 43 10:35:38 -3333.348503 0.0388 MDMin: 44 10:35:39 -3333.348634 0.0341 MDMin: 45 10:35:40 -3333.348337 0.0469 MDMin: 46 10:35:40 -3333.348494 0.0405 MDMin: 47 10:35:41 -3333.348640 0.0416 MDMin: 48 10:35:42 -3333.348694 0.0340 MDMin: 49 10:35:43 -3333.348609 0.0410 MDMin: 50 10:35:44 -3333.348711 0.0353 MDMin: 51 10:35:45 -3333.348615 0.0395 MDMin: 52 10:35:45 -3333.348715 0.0362 MDMin: 53 10:35:46 -3333.348613 0.0386 MDMin: 54 10:35:47 -3333.348715 0.0365 MDMin: 55 10:35:48 -3333.348604 0.0381 MDMin: 56 10:35:48 -3333.348703 0.0339 MDMin: 57 10:35:49 -3333.348406 0.0447 MDMin: 58 10:35:50 -3333.348515 0.0399 MDMin: 59 10:35:50 -3333.348644 0.0395 MDMin: 60 10:35:51 -3333.348649 0.0336 MDMin: 61 10:35:52 -3333.348581 0.0396 MDMin: 62 10:35:53 -3333.348634 0.0347 MDMin: 63 10:35:54 -3333.348557 0.0384 MDMin: 64 10:35:55 -3333.348609 0.0355 MDMin: 65 10:35:56 -3333.348527 0.0377 MDMin: 66 10:35:56 -3333.348581 0.0359 MDMin: 67 10:35:57 -3333.348492 0.0373 MDMin: 68 10:35:58 -3333.348550 0.0361 MDMin: 69 10:35:58 -3333.348453 0.0371 MDMin: 70 10:35:59 -3333.348515 0.0363 MDMin: 71 10:36:00 -3333.348409 0.0370 MDMin: 72 10:36:01 -3333.348476 0.0364 MDMin: 73 10:36:02 -3333.348359 0.0396 MDMin: 74 10:36:03 -3333.348431 0.0436 MDMin: 75 10:36:04 -3333.348302 0.0487 MDMin: 76 10:36:06 -3333.348378 0.0554 MDMin: 77 10:36:06 -3333.348235 0.0645 MDMin: 78 10:36:07 -3333.348312 0.0775 MDMin: 79 10:36:08 -3333.348150 0.0969 MDMin: 80 10:36:09 -3333.348224 0.1270 MDMin: 81 10:36:10 -3333.348024 0.1745 MDMin: 82 10:36:11 -3333.348039 0.2440 MDMin: 83 10:36:11 -3333.347597 0.3172 MDMin: 84 10:36:13 -3333.346930 0.3272 MDMin: 85 10:36:13 -3333.346112 0.2664 MDMin: 86 10:36:14 -3333.348070 0.2242 MDMin: 87 10:36:15 -3333.347896 0.1661 MDMin: 88 10:36:17 -3333.347866 0.1114 MDMin: 89 10:36:18 -3333.347788 0.1010 MDMin: 90 10:36:19 -3333.347992 0.0635 MDMin: 91 10:36:19 -3333.347835 0.0433 MDMin: 92 10:36:21 -3333.347927 0.0497 MDMin: 93 10:36:21 -3333.347731 0.0593 MDMin: 94 10:36:22 -3333.347829 0.0726 MDMin: 95 10:36:23 -3333.347573 0.0924 MDMin: 96 10:36:24 -3333.347696 0.1228 MDMin: 97 10:36:24 -3333.347373 0.1706 MDMin: 98 10:36:25 -3333.347406 0.2405 MDMin: 99 10:36:26 -3333.346949 0.3158 MDMin: 100 10:36:26 -3333.345882 0.3341 MDMin: 101 10:36:27 -3333.345735 0.2802 MDMin: 102 10:36:28 -3333.346667 0.2255 MDMin: 103 10:36:29 -3333.346973 0.1763 MDMin: 104 10:36:29 -3333.346886 0.1166 MDMin: 105 10:36:30 -3333.346793 0.1137 MDMin: 106 10:36:31 -3333.346989 0.0649 MDMin: 107 10:36:32 -3333.346929 0.0432 MDMin: 108 10:36:33 -3333.346906 0.0388 MDMin: 109 10:36:34 -3333.346832 0.0379 MDMin: 110 10:36:35 -3333.346826 0.0388 MDMin: 111 10:36:36 -3333.346721 0.0365 MDMin: 112 10:36:37 -3333.346741 0.0362 MDMin: 113 10:36:38 -3333.346614 0.0357 MDMin: 114 10:36:39 -3333.346654 0.0351 MDMin: 115 10:36:39 -3333.346510 0.0352 MDMin: 116 10:36:40 -3333.346568 0.0347 MDMin: 117 10:36:41 -3333.346409 0.0349 MDMin: 118 10:36:42 -3333.346472 0.0304 MDMin: 119 10:36:43 -3333.346086 0.0418 MDMin: 120 10:36:43 -3333.346173 0.0363 MDMin: 121 10:36:44 -3333.346200 0.0372 MDMin: 122 10:36:45 -3333.346216 0.0322 MDMin: 123 10:36:46 -3333.346076 0.0371 MDMin: 124 10:36:46 -3333.346138 0.0345 MDMin: 125 10:36:47 -3333.345992 0.0358 MDMin: 126 10:36:48 -3333.346056 0.0343 MDMin: 127 10:36:49 -3333.345906 0.0350 MDMin: 128 10:36:50 -3333.345967 0.0310 MDMin: 129 10:36:50 -3333.345597 0.0411 MDMin: 130 10:36:51 -3333.345665 0.0370 MDMin: 131 10:36:52 -3333.345761 0.0364 MDMin: 132 10:36:53 -3333.345717 0.0313 MDMin: 133 10:36:54 -3333.345634 0.0364 MDMin: 134 10:36:55 -3333.345646 0.0345 MDMin: 135 10:36:55 -3333.345554 0.0354 MDMin: 136 10:36:56 -3333.345566 0.0346 MDMin: 137 10:36:57 -3333.345476 0.0348 MDMin: 138 10:36:57 -3333.345487 0.0346 MDMin: 139 10:36:58 -3333.345396 0.0345 MDMin: 140 10:36:58 -3333.345410 0.0346 MDMin: 141 10:36:59 -3333.345316 0.0346 MDMin: 142 10:37:00 -3333.345332 0.0346 MDMin: 143 10:37:00 -3333.345236 0.0348 MDMin: 144 10:37:01 -3333.345256 0.0347 MDMin: 145 10:37:02 -3333.345156 0.0350 MDMin: 146 10:37:02 -3333.345179 0.0349 MDMin: 147 10:37:03 -3333.345075 0.0351 MDMin: 148 10:37:04 -3333.345102 0.0350 MDMin: 149 10:37:05 -3333.344994 0.0353 MDMin: 150 10:37:06 -3333.345024 0.0353 MDMin: 151 10:37:07 -3333.344913 0.0356 MDMin: 152 10:37:08 -3333.344945 0.0355 MDMin: 153 10:37:08 -3333.344829 0.0359 MDMin: 154 10:37:09 -3333.344864 0.0359 MDMin: 155 10:37:10 -3333.344744 0.0364 MDMin: 156 10:37:11 -3333.344780 0.0365 MDMin: 157 10:37:12 -3333.344655 0.0371 MDMin: 158 10:37:13 -3333.344692 0.0374 MDMin: 159 10:37:13 -3333.344560 0.0382 MDMin: 160 10:37:14 -3333.344598 0.0389 MDMin: 161 10:37:14 -3333.344457 0.0403 MDMin: 162 10:37:15 -3333.344493 0.0418 MDMin: 163 10:37:16 -3333.344341 0.0500 MDMin: 164 10:37:17 -3333.344372 0.0621 MDMin: 165 10:37:18 -3333.344199 0.0806 MDMin: 166 10:37:19 -3333.344208 0.1107 MDMin: 167 10:37:19 -3333.343962 0.1599 MDMin: 168 10:37:20 -3333.343777 0.2344 MDMin: 169 10:37:21 -3333.342980 0.3126 MDMin: 170 10:37:22 -3333.341596 0.3254 MDMin: 171 10:37:23 -3333.340362 0.3138 MDMin: 172 10:37:23 -3333.343313 0.2177 MDMin: 173 10:37:24 -3333.343832 0.1569 MDMin: 174 10:37:25 -3333.343611 0.1584 MDMin: 175 10:37:26 -3333.343614 0.1526 MDMin: 176 10:37:26 -3333.344148 0.0528 MDMin: 177 10:37:27 -3333.343913 0.0577 MDMin: 178 10:37:28 -3333.344014 0.0881 MDMin: 179 10:37:28 -3333.343330 0.1604 MDMin: 180 10:37:28 -3333.343605 0.1209 MDMin: 181 10:37:29 -3333.343709 0.1511 MDMin: 182 10:37:30 -3333.343098 0.1929 MDMin: 183 10:37:30 -3333.343217 0.2297 MDMin: 184 10:37:31 -3333.342785 0.2481 MDMin: 185 10:37:32 -3333.342440 0.2308 MDMin: 186 10:37:33 -3333.342308 0.1973 MDMin: 187 10:37:33 -3333.342640 0.1639 MDMin: 188 10:37:34 -3333.342777 0.1147 MDMin: 189 10:37:35 -3333.342167 0.1209 MDMin: 190 10:37:36 -3333.342850 0.0645 MDMin: 191 10:37:36 -3333.342806 0.0498 MDMin: 192 10:37:37 -3333.342762 0.0580 MDMin: 193 10:37:38 -3333.342705 0.0720 MDMin: 194 10:37:39 -3333.342702 0.0767 MDMin: 195 10:37:39 -3333.342636 0.0727 MDMin: 196 10:37:40 -3333.342697 0.0691 MDMin: 197 10:37:41 -3333.342546 0.0747 MDMin: 198 10:37:42 -3333.342623 0.0917 MDMin: 199 10:37:43 -3333.342420 0.1153 MDMin: 200 10:37:43 -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: 1.7831334639472516 Migration Energy: 0.8386091649231275 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8061761060994286, 1.7851335812067646] [6, 0.7930157723985758, 1.783761719435006] [7, 0.8386091649231275, 1.7831334639472516] [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: [0.8061761060994286, 0.7930157723985758] Fitting Results: (array([0.77493839, 3.90471439]), 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: [0.7930157723985758, 0.8386091649231275] Fitting Results: (array([ 0.91615383, -26.59782099]), 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: [0.8061761060994286, 0.7930157723985758, 0.8386091649231275] Fitting Results: (array([ 0.83824493, -4.94907331]), array([0.00077348]), 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: [1.7851335812067646, 1.783761719435006] Fitting Results: (array([1.78187729, 0.40703591]), 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: [1.783761719435006, 1.7831334639472516] Fitting Results: (array([1.78206493, 0.36650545]), 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: [1.7851335812067646, 1.783761719435006, 1.7831334639472516] Fitting Results: (array([1.78196141, 0.39527138]), array([1.36565105e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.91615383252394, 0.07790890202147793] Vacancy Formation Energy: [1.7820649349287088, 0.00010352199773611126] 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" 0.91615383252394 "source-unit" "eV" "source-std-uncert-value" 0.07790890202147793 } "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" 2.919999986886982 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999986886982 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340011204451 "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" 1.7820649349287088 "source-unit" "eV" "source-std-uncert-value" 0.00010352199773611126 } "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" 2.919999986886982 "source-unit" "angstrom" } "host-b" { "source-value" 2.919999986886982 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340011204451 "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" -9.740000000051749 "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" 2.919999986886982 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.919999986886982 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340011204451 "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" ] } } ]