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_KimSeolJi_2017_PtTi__MO_280985530673_002 hcp [2.920000003278257, 4.768340037971291] 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 10:30:01 -1209.372487 1.5054 MDMin: 1 10:30:01 -1209.455205 1.1651 MDMin: 2 10:30:02 -1209.658935 0.6610 MDMin: 3 10:30:02 -1209.836773 0.6570 MDMin: 4 10:30:03 -1209.935588 0.8253 MDMin: 5 10:30:03 -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 -1210.006363 0.6646 MDMin: 9 10:30:06 -1210.007008 0.6620 MDMin: 10 10:30:06 -1210.005986 0.7839 MDMin: 11 10:30:07 -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 -1210.011229 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 10:30:11 -1210.017719 0.3326 MDMin: 19 10:30:12 -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 10:30:18 -1210.022909 0.1770 MDMin: 27 10:30:18 -1210.024309 0.0745 MDMin: 28 10:30:19 -1210.024343 0.0661 MDMin: 29 10:30:20 -1210.024140 0.0848 MDMin: 30 10:30:20 -1210.023157 0.1458 MDMin: 31 10:30:21 -1210.024279 0.0498 MDMin: 32 10:30:22 -1210.024304 0.0394 MDMin: 33 10:30:23 -1210.024193 0.0512 MDMin: 34 10:30:23 -1210.023693 0.0902 MDMin: 35 10:30:24 -1210.023699 0.0957 MDMin: 36 10:30:25 -1210.024133 0.0242 MDMin: 37 10:30:25 -1210.024070 0.0216 MDMin: 38 10:30:26 -1210.023964 0.0191 MDMin: 39 10:30:27 -1210.023797 0.0182 MDMin: 40 10:30:28 -1210.023384 0.0650 MDMin: 41 10:30:29 -1210.021184 0.1877 MDMin: 42 10:30:29 -1210.023150 0.0645 MDMin: 43 10:30:30 -1210.022797 0.1001 MDMin: 44 10:30:31 -1210.023307 0.0409 MDMin: 45 10:30:31 -1210.023253 0.0347 MDMin: 46 10:30:32 -1210.023239 0.0581 MDMin: 47 10:30:33 -1210.023353 0.0395 MDMin: 48 10:30:34 -1210.023098 0.0822 MDMin: 49 10:30:35 -1210.023503 0.0688 MDMin: 50 10:30:35 -1210.023836 0.0565 MDMin: 51 10:30:36 -1210.023917 0.1118 MDMin: 52 10:30:36 -1210.023807 0.1294 MDMin: 53 10:30:36 -1210.023754 0.0536 MDMin: 54 10:30:37 -1210.023579 0.0681 MDMin: 55 10:30:37 -1210.023288 0.0712 MDMin: 56 10:30:38 -1210.022931 0.0720 MDMin: 57 10:30:39 -1210.022621 0.1888 MDMin: 58 10:30:39 -1210.022551 0.3587 MDMin: 59 10:30:40 -1210.022549 0.2222 MDMin: 60 10:30:41 -1210.022532 0.2847 MDMin: 61 10:30:41 -1210.022510 0.3289 MDMin: 62 10:30:42 -1210.022527 0.4366 MDMin: 63 10:30:43 -1210.022606 0.2839 MDMin: 64 10:30:43 -1210.022673 0.1815 MDMin: 65 10:30:44 -1210.022679 0.1191 MDMin: 66 10:30:45 -1210.022681 0.1221 MDMin: 67 10:30:46 -1210.022648 0.3215 MDMin: 68 10:30:46 -1210.022688 0.1345 MDMin: 69 10:30:47 -1210.022687 0.0856 MDMin: 70 10:30:48 -1210.022662 0.1160 MDMin: 71 10:30:49 -1210.022602 0.1781 MDMin: 72 10:30:49 -1210.022494 0.2712 MDMin: 73 10:30:50 -1210.022327 0.3604 MDMin: 74 10:30:51 -1210.022379 0.3116 MDMin: 75 10:30:52 -1210.022439 0.2697 MDMin: 76 10:30:53 -1210.022329 0.1883 MDMin: 77 10:30:53 -1210.022063 0.2182 MDMin: 78 10:30:54 -1210.022236 0.0883 MDMin: 79 10:30:55 -1210.022188 0.0660 MDMin: 80 10:30:55 -1210.022022 0.0646 MDMin: 81 10:30:56 -1210.021676 0.1047 MDMin: 82 10:30:56 -1210.021646 0.0834 MDMin: 83 10:30:57 -1210.021746 0.0227 MDMin: 84 10:30:58 -1210.021606 0.0229 MDMin: 85 10:30:58 -1210.021331 0.0445 MDMin: 86 10:30:59 -1210.020530 0.1219 MDMin: 87 10:31:00 -1210.020940 0.0592 MDMin: 88 10:31:00 -1210.021031 0.0204 MDMin: 89 10:31:01 -1210.020895 0.0199 MDMin: 90 10:31:01 -1210.020679 0.0190 MDMin: 91 10:31:02 -1210.020333 0.0393 MDMin: 92 10:31:03 -1210.019193 0.1437 MDMin: 93 10:31:03 -1210.020056 0.0166 MDMin: 94 10:31:04 -1210.019937 0.0162 MDMin: 95 10:31:04 -1210.019756 0.0177 MDMin: 96 10:31:05 -1210.019476 0.0376 MDMin: 97 10:31:06 -1210.019016 0.0839 MDMin: 98 10:31:06 -1210.019308 0.0226 MDMin: 99 10:31:07 -1210.019199 0.0242 MDMin: 100 10:31:08 -1210.019041 0.0415 MDMin: 101 10:31:08 -1210.018869 0.0538 MDMin: 102 10:31:09 -1210.018870 0.0316 MDMin: 103 10:31:10 -1210.018807 0.0253 MDMin: 104 10:31:11 -1210.018691 0.0328 MDMin: 105 10:31:12 -1210.018495 0.0568 MDMin: 106 10:31:13 -1210.018310 0.0717 MDMin: 107 10:31:13 -1210.018245 0.0696 MDMin: 108 10:31:14 -1210.018183 0.0759 MDMin: 109 10:31:15 -1210.017928 0.1077 MDMin: 110 10:31:16 -1210.017436 0.1606 MDMin: 111 10:31:17 -1210.016281 0.2358 MDMin: 112 10:31:17 -1210.014911 0.3070 MDMin: 113 10:31:18 -1210.011601 0.3268 MDMin: 114 10:31:19 -1210.012848 0.3301 MDMin: 115 10:31:19 -1210.014075 0.2356 MDMin: 116 10:31:20 -1210.016271 0.1259 MDMin: 117 10:31:20 -1210.015816 0.1473 MDMin: 118 10:31:21 -1210.015003 0.2065 MDMin: 119 10:31:21 -1210.016316 0.0960 MDMin: 120 10:31:22 -1210.016611 0.0539 MDMin: 121 10:31:23 -1210.016438 0.0793 MDMin: 122 10:31:23 -1210.015701 0.1531 MDMin: 123 10:31:24 -1210.015846 0.1301 MDMin: 124 10:31:25 -1210.016614 0.0721 MDMin: 125 10:31:26 -1210.016587 0.0925 MDMin: 126 10:31:27 -1210.016343 0.1320 MDMin: 127 10:31:27 -1210.015116 0.1891 MDMin: 128 10:31:28 -1210.014145 0.2442 MDMin: 129 10:31:28 -1210.015234 0.2576 MDMin: 130 10:31:29 -1210.015862 0.2593 MDMin: 131 10:31:30 -1210.015170 0.2208 MDMin: 132 10:31:31 -1210.013845 0.2536 MDMin: 133 10:31:32 -1210.015834 0.1322 MDMin: 134 10:31:33 -1210.016320 0.1065 MDMin: 135 10:31:33 -1210.016213 0.0705 MDMin: 136 10:31:34 -1210.015442 0.1543 MDMin: 137 10:31:34 -1210.015628 0.1288 MDMin: 138 10:31:35 -1210.016446 0.0467 MDMin: 139 10:31:36 -1210.016468 0.0566 MDMin: 140 10:31:37 -1210.016498 0.0779 MDMin: 141 10:31:38 -1210.016488 0.1206 MDMin: 142 10:31:38 -1210.015871 0.1878 MDMin: 143 10:31:39 -1210.012136 0.2877 MDMin: 144 10:31:39 -1210.015533 0.2422 MDMin: 145 10:31:40 -1210.016095 0.2309 MDMin: 146 10:31:41 -1210.015836 0.1880 MDMin: 147 10:31:42 -1210.014372 0.2064 MDMin: 148 10:31:43 -1210.016177 0.1060 MDMin: 149 10:31:44 -1210.016439 0.0861 MDMin: 150 10:31:45 -1210.016363 0.0735 MDMin: 151 10:31:46 -1210.015854 0.1263 MDMin: 152 10:31:47 -1210.016268 0.0943 MDMin: 153 10:31:47 -1210.016601 0.0376 MDMin: 154 10:31:48 -1210.016611 0.0448 MDMin: 155 10:31:48 -1210.016413 0.0827 MDMin: 156 10:31:49 -1210.016106 0.1251 MDMin: 157 10:31:50 -1210.016732 0.0335 MDMin: 158 10:31:50 -1210.016774 0.0303 MDMin: 159 10:31:51 -1210.016719 0.0538 MDMin: 160 10:31:52 -1210.016359 0.1122 MDMin: 161 10:31:53 -1210.016768 0.0557 MDMin: 162 10:31:54 -1210.016922 0.0187 MDMin: 163 10:31:54 -1210.016945 0.0245 MDMin: 164 10:31:55 -1210.016870 0.0592 MDMin: 165 10:31:55 -1210.016569 0.1009 MDMin: 166 10:31:56 -1210.017077 0.0155 MDMin: 167 10:31:57 -1210.017114 0.0156 MDMin: 168 10:31:58 -1210.017170 0.0156 MDMin: 169 10:31:59 -1210.017210 0.0309 MDMin: 170 10:31:59 -1210.016577 0.1227 MDMin: 171 10:32:00 -1210.017338 0.0157 MDMin: 172 10:32:01 -1210.017372 0.0164 MDMin: 173 10:32:02 -1210.017361 0.0401 MDMin: 174 10:32:03 -1210.017262 0.0697 MDMin: 175 10:32:03 -1210.017493 0.0158 MDMin: 176 10:32:04 -1210.017529 0.0159 MDMin: 177 10:32:04 -1210.017584 0.0160 MDMin: 178 10:32:05 -1210.017633 0.0258 MDMin: 179 10:32:06 -1210.017523 0.0631 MDMin: 180 10:32:07 -1210.017714 0.0173 MDMin: 181 10:32:07 -1210.017745 0.0224 MDMin: 182 10:32:08 -1210.017766 0.0279 MDMin: 183 10:32:09 -1210.017803 0.0199 MDMin: 184 10:32:09 -1210.017840 0.0184 MDMin: 185 10:32:10 -1210.017870 0.0191 MDMin: 186 10:32:11 -1210.017891 0.0263 MDMin: 187 10:32:11 -1210.017913 0.0284 MDMin: 188 10:32:12 -1210.017962 0.0220 MDMin: 189 10:32:13 -1210.017993 0.0234 MDMin: 190 10:32:13 -1210.018016 0.0258 MDMin: 191 10:32:14 -1210.018023 0.0347 MDMin: 192 10:32:14 -1210.018064 0.0319 MDMin: 193 10:32:15 -1210.018105 0.0343 MDMin: 194 10:32:15 -1210.018130 0.0393 MDMin: 195 10:32:16 -1210.018128 0.0468 MDMin: 196 10:32:17 -1210.018114 0.0569 MDMin: 197 10:32:17 -1210.018125 0.0693 MDMin: 198 10:32:18 -1210.018158 0.0862 MDMin: 199 10:32:19 -1210.018121 0.1114 MDMin: 200 10:32:20 -1210.018010 0.1481 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1210.038325 Iterations: 16 Function evaluations: 32 Formation Energy: 1.7851336246590108 Migration Energy: 0.8065416924719102 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:32:22 -2095.713075 1.5059 MDMin: 1 10:32:22 -2095.795790 1.1658 MDMin: 2 10:32:23 -2095.999399 0.6606 MDMin: 3 10:32:24 -2096.178479 0.6577 MDMin: 4 10:32:25 -2096.276303 0.8272 MDMin: 5 10:32:26 -2096.326462 0.4830 MDMin: 6 10:32:26 -2096.344469 0.4306 MDMin: 7 10:32:27 -2096.345260 0.6245 MDMin: 8 10:32:28 -2096.347717 0.6558 MDMin: 9 10:32:28 -2096.348868 0.6529 MDMin: 10 10:32:29 -2096.347636 0.7894 MDMin: 11 10:32:30 -2096.349586 0.7786 MDMin: 12 10:32:31 -2096.345455 0.6640 MDMin: 13 10:32:32 -2096.348805 0.5608 MDMin: 14 10:32:33 -2096.352647 0.3925 MDMin: 15 10:32:33 -2096.360299 0.3565 MDMin: 16 10:32:34 -2096.360762 0.3349 MDMin: 17 10:32:35 -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 10:32:40 -2096.365110 0.1911 MDMin: 24 10:32:40 -2096.365351 0.1715 MDMin: 25 10:32:41 -2096.364932 0.1443 MDMin: 26 10:32:42 -2096.364461 0.1682 MDMin: 27 10:32:43 -2096.365810 0.0696 MDMin: 28 10:32:44 -2096.365793 0.0620 MDMin: 29 10:32:44 -2096.365566 0.0784 MDMin: 30 10:32:44 -2096.363911 0.1763 MDMin: 31 10:32:46 -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 10:32:49 -2096.364381 0.1332 MDMin: 36 10:32:50 -2096.365291 0.0234 MDMin: 37 10:32:51 -2096.365185 0.0201 MDMin: 38 10:32:51 -2096.364929 0.0585 MDMin: 39 10:32:52 -2096.364253 0.1070 MDMin: 40 10:32:52 -2096.364905 0.0212 MDMin: 41 10:32:52 -2096.364828 0.0178 MDMin: 42 10:32:53 -2096.364674 0.0337 MDMin: 43 10:32:54 -2096.364239 0.0710 MDMin: 44 10:32:55 -2096.364199 0.0743 MDMin: 45 10:32:56 -2096.364453 0.0192 MDMin: 46 10:32:57 -2096.364360 0.0198 MDMin: 47 10:32:57 -2096.364202 0.0268 MDMin: 48 10:32:58 -2096.363824 0.0580 MDMin: 49 10:32:59 -2096.363618 0.0911 MDMin: 50 10:33:00 -2096.364050 0.0264 MDMin: 51 10:33:00 -2096.364123 0.0297 MDMin: 52 10:33:01 -2096.364024 0.0803 MDMin: 53 10:33:01 -2096.364555 0.0648 MDMin: 54 10:33:02 -2096.364813 0.0846 MDMin: 55 10:33:03 -2096.364863 0.1269 MDMin: 56 10:33:04 -2096.364809 0.0740 MDMin: 57 10:33:04 -2096.364718 0.0905 MDMin: 58 10:33:05 -2096.364528 0.1251 MDMin: 59 10:33:05 -2096.364333 0.1836 MDMin: 60 10:33:06 -2096.364126 0.2563 MDMin: 61 10:33:07 -2096.364050 0.3170 MDMin: 62 10:33:07 -2096.363954 0.3327 MDMin: 63 10:33:08 -2096.363924 0.2865 MDMin: 64 10:33:09 -2096.363896 0.2738 MDMin: 65 10:33:10 -2096.363942 0.1746 MDMin: 66 10:33:11 -2096.363941 0.1296 MDMin: 67 10:33:11 -2096.363970 0.1833 MDMin: 68 10:33:12 -2096.363998 0.1765 MDMin: 69 10:33:12 -2096.364053 0.1289 MDMin: 70 10:33:13 -2096.364096 0.0934 MDMin: 71 10:33:13 -2096.364160 0.1576 MDMin: 72 10:33:15 -2096.364214 0.1762 MDMin: 73 10:33:15 -2096.364280 0.1816 MDMin: 74 10:33:16 -2096.364325 0.1566 MDMin: 75 10:33:17 -2096.364375 0.2120 MDMin: 76 10:33:18 -2096.364402 0.2828 MDMin: 77 10:33:19 -2096.364427 0.3308 MDMin: 78 10:33:20 -2096.364449 0.3182 MDMin: 79 10:33:21 -2096.364509 0.2670 MDMin: 80 10:33:22 -2096.364528 0.2035 MDMin: 81 10:33:23 -2096.364515 0.1865 MDMin: 82 10:33:24 -2096.364499 0.1411 MDMin: 83 10:33:24 -2096.364501 0.1106 MDMin: 84 10:33:25 -2096.364462 0.0793 MDMin: 85 10:33:26 -2096.364384 0.1109 MDMin: 86 10:33:27 -2096.364306 0.0988 MDMin: 87 10:33:28 -2096.364292 0.0760 MDMin: 88 10:33:28 -2096.364234 0.0525 MDMin: 89 10:33:29 -2096.364112 0.0700 MDMin: 90 10:33:30 -2096.363952 0.0715 MDMin: 91 10:33:31 -2096.363941 0.0540 MDMin: 92 10:33:31 -2096.363904 0.0394 MDMin: 93 10:33:32 -2096.363772 0.0450 MDMin: 94 10:33:33 -2096.363554 0.0679 MDMin: 95 10:33:34 -2096.363495 0.0610 MDMin: 96 10:33:35 -2096.363516 0.0410 MDMin: 97 10:33:35 -2096.363414 0.0389 MDMin: 98 10:33:36 -2096.363207 0.0594 MDMin: 99 10:33:37 -2096.363044 0.0670 MDMin: 100 10:33:38 -2096.363093 0.0421 MDMin: 101 10:33:39 -2096.363028 0.0313 MDMin: 102 10:33:39 -2096.362863 0.0464 MDMin: 103 10:33:40 -2096.362646 0.0632 MDMin: 104 10:33:41 -2096.362635 0.0494 MDMin: 105 10:33:41 -2096.362629 0.0263 MDMin: 106 10:33:42 -2096.362506 0.0348 MDMin: 107 10:33:43 -2096.362299 0.0529 MDMin: 108 10:33:43 -2096.362157 0.0617 MDMin: 109 10:33:43 -2096.362228 0.0256 MDMin: 110 10:33:44 -2096.362137 0.0286 MDMin: 111 10:33:44 -2096.361967 0.0432 MDMin: 112 10:33:45 -2096.361737 0.0679 MDMin: 113 10:33:46 -2096.361792 0.0417 MDMin: 114 10:33:47 -2096.361760 0.0329 MDMin: 115 10:33:48 -2096.361644 0.0391 MDMin: 116 10:33:49 -2096.361436 0.0636 MDMin: 117 10:33:50 -2096.361270 0.0760 MDMin: 118 10:33:51 -2096.361268 0.0655 MDMin: 119 10:33:51 -2096.361232 0.0592 MDMin: 120 10:33:52 -2096.361034 0.0780 MDMin: 121 10:33:53 -2096.360664 0.1130 MDMin: 122 10:33:55 -2096.359979 0.1616 MDMin: 123 10:33:55 -2096.359436 0.2297 MDMin: 124 10:33:56 -2096.358084 0.3004 MDMin: 125 10:33:56 -2096.356933 0.3217 MDMin: 126 10:33:57 -2096.353235 0.3592 MDMin: 127 10:33:58 -2096.357705 0.2505 MDMin: 128 10:33:59 -2096.358510 0.1818 MDMin: 129 10:34:00 -2096.358969 0.1631 MDMin: 130 10:34:00 -2096.358695 0.1659 MDMin: 131 10:34:01 -2096.359462 0.1110 MDMin: 132 10:34:02 -2096.359526 0.0977 MDMin: 133 10:34:02 -2096.359382 0.1133 MDMin: 134 10:34:03 -2096.359097 0.1300 MDMin: 135 10:34:04 -2096.359356 0.1093 MDMin: 136 10:34:06 -2096.359336 0.1210 MDMin: 137 10:34:06 -2096.359164 0.1561 MDMin: 138 10:34:07 -2096.358592 0.1987 MDMin: 139 10:34:08 -2096.358301 0.2357 MDMin: 140 10:34:09 -2096.357892 0.2513 MDMin: 141 10:34:10 -2096.358354 0.2389 MDMin: 142 10:34:10 -2096.358085 0.2026 MDMin: 143 10:34:12 -2096.358539 0.1600 MDMin: 144 10:34:12 -2096.358785 0.1261 MDMin: 145 10:34:13 -2096.359112 0.0999 MDMin: 146 10:34:14 -2096.359037 0.1030 MDMin: 147 10:34:15 -2096.359043 0.1071 MDMin: 148 10:34:15 -2096.359136 0.0919 MDMin: 149 10:34:16 -2096.359278 0.0771 MDMin: 150 10:34:17 -2096.359201 0.0852 MDMin: 151 10:34:17 -2096.359076 0.1046 MDMin: 152 10:34:18 -2096.358993 0.1077 MDMin: 153 10:34:19 -2096.359139 0.1138 MDMin: 154 10:34:19 -2096.359023 0.1435 MDMin: 155 10:34:21 -2096.358774 0.1818 MDMin: 156 10:34:21 -2096.358189 0.2188 MDMin: 157 10:34:22 -2096.358159 0.2396 MDMin: 158 10:34:23 -2096.357971 0.2358 MDMin: 159 10:34:23 -2096.358445 0.2098 MDMin: 160 10:34:24 -2096.358371 0.1713 MDMin: 161 10:34:25 -2096.358806 0.1345 MDMin: 162 10:34:25 -2096.358989 0.1045 MDMin: 163 10:34:26 -2096.359174 0.0904 MDMin: 164 10:34:26 -2096.359165 0.0893 MDMin: 165 10:34:27 -2096.359259 0.0838 MDMin: 166 10:34:28 -2096.359337 0.0722 MDMin: 167 10:34:28 -2096.359410 0.0668 MDMin: 168 10:34:29 -2096.359397 0.0702 MDMin: 169 10:34:30 -2096.359424 0.0727 MDMin: 170 10:34:30 -2096.359478 0.0647 MDMin: 171 10:34:31 -2096.359552 0.0584 MDMin: 172 10:34:32 -2096.359551 0.0610 MDMin: 173 10:34:32 -2096.359556 0.0676 MDMin: 174 10:34:33 -2096.359594 0.0625 MDMin: 175 10:34:34 -2096.359678 0.0538 MDMin: 176 10:34:35 -2096.359693 0.0545 MDMin: 177 10:34:35 -2096.359690 0.0630 MDMin: 178 10:34:36 -2096.359712 0.0613 MDMin: 179 10:34:37 -2096.359803 0.0509 MDMin: 180 10:34:38 -2096.359831 0.0490 MDMin: 181 10:34:38 -2096.359832 0.0575 MDMin: 182 10:34:39 -2096.359840 0.0591 MDMin: 183 10:34:39 -2096.359929 0.0487 MDMin: 184 10:34:39 -2096.359969 0.0441 MDMin: 185 10:34:40 -2096.359979 0.0514 MDMin: 186 10:34:41 -2096.359981 0.0553 MDMin: 187 10:34:41 -2096.360059 0.0467 MDMin: 188 10:34:42 -2096.360107 0.0399 MDMin: 189 10:34:43 -2096.360128 0.0450 MDMin: 190 10:34:44 -2096.360130 0.0502 MDMin: 191 10:34:44 -2096.360191 0.0450 MDMin: 192 10:34:45 -2096.360245 0.0364 MDMin: 193 10:34:46 -2096.360275 0.0389 MDMin: 194 10:34:47 -2096.360283 0.0443 MDMin: 195 10:34:48 -2096.360325 0.0433 MDMin: 196 10:34:48 -2096.360382 0.0337 MDMin: 197 10:34:49 -2096.360419 0.0335 MDMin: 198 10:34:50 -2096.360434 0.0383 MDMin: 199 10:34:51 -2096.360463 0.0414 MDMin: 200 10:34:52 -2096.360517 0.0323 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2096.360477 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7837617602945102 Migration Energy: 0.8257608476842506 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:34:54 -3332.692949 1.5067 MDMin: 1 10:34:55 -3332.775669 1.1668 MDMin: 2 10:34:56 -3332.979089 0.6603 MDMin: 3 10:34:57 -3333.158903 0.6581 MDMin: 4 10:34:58 -3333.256184 0.8286 MDMin: 5 10:34:59 -3333.307990 0.4835 MDMin: 6 10:35:00 -3333.325094 0.4282 MDMin: 7 10:35:01 -3333.325624 0.6165 MDMin: 8 10:35:02 -3333.328171 0.6506 MDMin: 9 10:35:03 -3333.329622 0.6482 MDMin: 10 10:35:03 -3333.328265 0.7914 MDMin: 11 10:35:04 -3333.329977 0.7811 MDMin: 12 10:35:05 -3333.325189 0.6675 MDMin: 13 10:35:05 -3333.326417 0.5408 MDMin: 14 10:35:06 -3333.329755 0.3872 MDMin: 15 10:35:07 -3333.341674 0.3537 MDMin: 16 10:35:07 -3333.341721 0.3263 MDMin: 17 10:35:08 -3333.336735 0.4153 MDMin: 18 10:35:09 -3333.337437 0.3633 MDMin: 19 10:35:10 -3333.343064 0.3014 MDMin: 20 10:35:11 -3333.343962 0.3663 MDMin: 21 10:35:12 -3333.342042 0.3129 MDMin: 22 10:35:13 -3333.339278 0.3459 MDMin: 23 10:35:14 -3333.346114 0.1637 MDMin: 24 10:35:15 -3333.345984 0.1644 MDMin: 25 10:35:16 -3333.345120 0.2005 MDMin: 26 10:35:16 -3333.346050 0.0639 MDMin: 27 10:35:17 -3333.346607 0.0495 MDMin: 28 10:35:18 -3333.347276 0.0474 MDMin: 29 10:35:18 -3333.346949 0.1084 MDMin: 30 10:35:19 -3333.347594 0.0536 MDMin: 31 10:35:19 -3333.347977 0.0631 MDMin: 32 10:35:20 -3333.347505 0.0985 MDMin: 33 10:35:21 -3333.347979 0.0451 MDMin: 34 10:35:22 -3333.348302 0.0478 MDMin: 35 10:35:22 -3333.348282 0.0385 MDMin: 36 10:35:23 -3333.348389 0.0405 MDMin: 37 10:35:24 -3333.348359 0.0391 MDMin: 38 10:35:25 -3333.348472 0.0396 MDMin: 39 10:35:25 -3333.348419 0.0391 MDMin: 40 10:35:26 -3333.348539 0.0391 MDMin: 41 10:35:27 -3333.348466 0.0390 MDMin: 42 10:35:28 -3333.348593 0.0388 MDMin: 43 10:35:28 -3333.348503 0.0388 MDMin: 44 10:35:29 -3333.348633 0.0341 MDMin: 45 10:35:29 -3333.348338 0.0469 MDMin: 46 10:35:30 -3333.348495 0.0405 MDMin: 47 10:35:31 -3333.348639 0.0416 MDMin: 48 10:35:31 -3333.348695 0.0340 MDMin: 49 10:35:32 -3333.348608 0.0410 MDMin: 50 10:35:33 -3333.348711 0.0353 MDMin: 51 10:35:33 -3333.348615 0.0395 MDMin: 52 10:35:34 -3333.348716 0.0362 MDMin: 53 10:35:35 -3333.348612 0.0386 MDMin: 54 10:35:35 -3333.348715 0.0365 MDMin: 55 10:35:36 -3333.348604 0.0381 MDMin: 56 10:35:37 -3333.348702 0.0339 MDMin: 57 10:35:38 -3333.348407 0.0447 MDMin: 58 10:35:38 -3333.348516 0.0399 MDMin: 59 10:35:39 -3333.348644 0.0395 MDMin: 60 10:35:41 -3333.348650 0.0336 MDMin: 61 10:35:41 -3333.348581 0.0396 MDMin: 62 10:35:42 -3333.348635 0.0347 MDMin: 63 10:35:43 -3333.348557 0.0384 MDMin: 64 10:35:44 -3333.348610 0.0355 MDMin: 65 10:35:44 -3333.348527 0.0377 MDMin: 66 10:35:45 -3333.348582 0.0359 MDMin: 67 10:35:46 -3333.348492 0.0373 MDMin: 68 10:35:47 -3333.348551 0.0361 MDMin: 69 10:35:48 -3333.348452 0.0371 MDMin: 70 10:35:48 -3333.348516 0.0363 MDMin: 71 10:35:49 -3333.348408 0.0370 MDMin: 72 10:35:50 -3333.348476 0.0364 MDMin: 73 10:35:51 -3333.348359 0.0396 MDMin: 74 10:35:52 -3333.348431 0.0436 MDMin: 75 10:35:52 -3333.348302 0.0487 MDMin: 76 10:35:53 -3333.348378 0.0554 MDMin: 77 10:35:54 -3333.348234 0.0645 MDMin: 78 10:35:54 -3333.348312 0.0775 MDMin: 79 10:35:55 -3333.348149 0.0969 MDMin: 80 10:35:56 -3333.348224 0.1269 MDMin: 81 10:35:57 -3333.348023 0.1744 MDMin: 82 10:35:58 -3333.348039 0.2440 MDMin: 83 10:35:59 -3333.347597 0.3171 MDMin: 84 10:35:59 -3333.346932 0.3273 MDMin: 85 10:36:00 -3333.346111 0.2665 MDMin: 86 10:36:01 -3333.348070 0.2242 MDMin: 87 10:36:02 -3333.347895 0.1662 MDMin: 88 10:36:03 -3333.347867 0.1114 MDMin: 89 10:36:04 -3333.347788 0.1010 MDMin: 90 10:36:05 -3333.347991 0.0636 MDMin: 91 10:36:06 -3333.347836 0.0433 MDMin: 92 10:36:07 -3333.347927 0.0497 MDMin: 93 10:36:07 -3333.347732 0.0593 MDMin: 94 10:36:08 -3333.347828 0.0726 MDMin: 95 10:36:09 -3333.347573 0.0924 MDMin: 96 10:36:09 -3333.347696 0.1227 MDMin: 97 10:36:10 -3333.347374 0.1705 MDMin: 98 10:36:11 -3333.347406 0.2404 MDMin: 99 10:36:12 -3333.346951 0.3157 MDMin: 100 10:36:13 -3333.345884 0.3341 MDMin: 101 10:36:13 -3333.345731 0.2802 MDMin: 102 10:36:14 -3333.346667 0.2256 MDMin: 103 10:36:15 -3333.346973 0.1764 MDMin: 104 10:36:16 -3333.346886 0.1164 MDMin: 105 10:36:17 -3333.346792 0.1139 MDMin: 106 10:36:18 -3333.346988 0.0649 MDMin: 107 10:36:19 -3333.346929 0.0432 MDMin: 108 10:36:20 -3333.346906 0.0389 MDMin: 109 10:36:21 -3333.346833 0.0379 MDMin: 110 10:36:22 -3333.346826 0.0388 MDMin: 111 10:36:22 -3333.346721 0.0365 MDMin: 112 10:36:24 -3333.346741 0.0362 MDMin: 113 10:36:25 -3333.346614 0.0357 MDMin: 114 10:36:26 -3333.346654 0.0351 MDMin: 115 10:36:26 -3333.346510 0.0352 MDMin: 116 10:36:27 -3333.346567 0.0347 MDMin: 117 10:36:28 -3333.346410 0.0349 MDMin: 118 10:36:28 -3333.346472 0.0304 MDMin: 119 10:36:29 -3333.346085 0.0418 MDMin: 120 10:36:30 -3333.346172 0.0363 MDMin: 121 10:36:31 -3333.346200 0.0372 MDMin: 122 10:36:32 -3333.346216 0.0322 MDMin: 123 10:36:33 -3333.346076 0.0371 MDMin: 124 10:36:34 -3333.346137 0.0345 MDMin: 125 10:36:34 -3333.345992 0.0358 MDMin: 126 10:36:35 -3333.346055 0.0344 MDMin: 127 10:36:35 -3333.345907 0.0350 MDMin: 128 10:36:36 -3333.345967 0.0310 MDMin: 129 10:36:37 -3333.345596 0.0411 MDMin: 130 10:36:37 -3333.345664 0.0370 MDMin: 131 10:36:38 -3333.345761 0.0364 MDMin: 132 10:36:39 -3333.345716 0.0313 MDMin: 133 10:36:40 -3333.345634 0.0364 MDMin: 134 10:36:41 -3333.345645 0.0345 MDMin: 135 10:36:41 -3333.345555 0.0354 MDMin: 136 10:36:42 -3333.345566 0.0346 MDMin: 137 10:36:42 -3333.345476 0.0348 MDMin: 138 10:36:43 -3333.345487 0.0346 MDMin: 139 10:36:44 -3333.345396 0.0345 MDMin: 140 10:36:44 -3333.345409 0.0346 MDMin: 141 10:36:45 -3333.345316 0.0346 MDMin: 142 10:36:46 -3333.345332 0.0346 MDMin: 143 10:36:47 -3333.345236 0.0348 MDMin: 144 10:36:48 -3333.345255 0.0347 MDMin: 145 10:36:49 -3333.345156 0.0350 MDMin: 146 10:36:50 -3333.345178 0.0349 MDMin: 147 10:36:51 -3333.345076 0.0351 MDMin: 148 10:36:51 -3333.345101 0.0350 MDMin: 149 10:36:52 -3333.344995 0.0353 MDMin: 150 10:36:52 -3333.345023 0.0353 MDMin: 151 10:36:53 -3333.344913 0.0356 MDMin: 152 10:36:54 -3333.344944 0.0355 MDMin: 153 10:36:54 -3333.344830 0.0359 MDMin: 154 10:36:55 -3333.344863 0.0359 MDMin: 155 10:36:56 -3333.344744 0.0364 MDMin: 156 10:36:56 -3333.344780 0.0365 MDMin: 157 10:36:57 -3333.344655 0.0371 MDMin: 158 10:36:58 -3333.344692 0.0374 MDMin: 159 10:36:58 -3333.344561 0.0382 MDMin: 160 10:36:59 -3333.344597 0.0389 MDMin: 161 10:37:00 -3333.344458 0.0403 MDMin: 162 10:37:00 -3333.344493 0.0418 MDMin: 163 10:37:01 -3333.344341 0.0500 MDMin: 164 10:37:02 -3333.344371 0.0620 MDMin: 165 10:37:02 -3333.344200 0.0806 MDMin: 166 10:37:03 -3333.344207 0.1106 MDMin: 167 10:37:04 -3333.343963 0.1599 MDMin: 168 10:37:04 -3333.343776 0.2343 MDMin: 169 10:37:06 -3333.342982 0.3125 MDMin: 170 10:37:06 -3333.341597 0.3254 MDMin: 171 10:37:07 -3333.340362 0.3138 MDMin: 172 10:37:08 -3333.343310 0.2178 MDMin: 173 10:37:09 -3333.343832 0.1570 MDMin: 174 10:37:09 -3333.343611 0.1583 MDMin: 175 10:37:10 -3333.343614 0.1527 MDMin: 176 10:37:11 -3333.344148 0.0529 MDMin: 177 10:37:11 -3333.343912 0.0576 MDMin: 178 10:37:12 -3333.344014 0.0882 MDMin: 179 10:37:13 -3333.343330 0.1603 MDMin: 180 10:37:13 -3333.343605 0.1209 MDMin: 181 10:37:14 -3333.343709 0.1510 MDMin: 182 10:37:15 -3333.343097 0.1929 MDMin: 183 10:37:15 -3333.343217 0.2297 MDMin: 184 10:37:16 -3333.342785 0.2481 MDMin: 185 10:37:16 -3333.342440 0.2308 MDMin: 186 10:37:17 -3333.342308 0.1973 MDMin: 187 10:37:18 -3333.342640 0.1639 MDMin: 188 10:37:19 -3333.342777 0.1148 MDMin: 189 10:37:20 -3333.342167 0.1209 MDMin: 190 10:37:20 -3333.342851 0.0645 MDMin: 191 10:37:21 -3333.342806 0.0498 MDMin: 192 10:37:21 -3333.342762 0.0579 MDMin: 193 10:37:22 -3333.342705 0.0720 MDMin: 194 10:37:23 -3333.342702 0.0767 MDMin: 195 10:37:23 -3333.342636 0.0727 MDMin: 196 10:37:24 -3333.342697 0.0691 MDMin: 197 10:37:24 -3333.342545 0.0747 MDMin: 198 10:37:25 -3333.342623 0.0917 MDMin: 199 10:37:26 -3333.342420 0.1153 MDMin: 200 10:37:26 -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: 15 Function evaluations: 30 Formation Energy: 1.7831335038049474 Migration Energy: 0.8386090826666077 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8065416924719102, 1.7851336246590108] [6, 0.8257608476842506, 1.7837617602945102] [7, 0.8386090826666077, 1.7831335038049474] [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: [0.8065416924719102, 0.8257608476842506] Fitting Results: (array([ 0.85216079, -5.70238671]), 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: [0.8257608476842506, 0.8386090826666077] Fitting Results: (array([ 0.8604612 , -7.49527585]), 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: [0.8065416924719102, 0.8257608476842506, 0.8386090826666077] Fitting Results: (array([ 0.85588184, -6.22279787]), array([2.67229018e-06]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7851336246590108, 1.7837617602945102] Fitting Results: (array([1.78187733, 0.40703668]), 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: [1.7837617602945102, 1.7831335038049474] Fitting Results: (array([1.78206497, 0.36650604]), 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: [1.7851336246590108, 1.7837617602945102, 1.7831335038049474] Fitting Results: (array([1.78196145, 0.39527209]), array([1.36566351e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8604611988570735, 0.004579357838586318] Vacancy Formation Energy: [1.7820649730825413, 0.0001035224698764381] 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" 0.8604611988570735 "source-unit" "eV" "source-std-uncert-value" 0.004579357838586318 } "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" 2.920000003278257 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000032782567 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340037971291 "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" 1.7820649730825413 "source-unit" "eV" "source-std-uncert-value" 0.0001035224698764381 } "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" 2.920000003278257 "source-unit" "angstrom" } "host-b" { "source-value" 2.9200000032782567 "source-unit" "angstrom" } "host-c" { "source-value" 4.768340037971291 "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" -9.740000000003482 "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" 2.920000003278257 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9200000032782567 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.768340037971291 "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" ] } } ]