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: Pt MEAM_LAMMPS_KimSeolJi_2017_PtTi__MO_280985530673_002 fcc [3.917371556162834] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:16:32 -1467.050079 3.3935 MDMin: 1 12:16:32 -1467.810250 1.8312 MDMin: 2 12:16:33 -1468.188698 1.0435 MDMin: 3 12:16:33 -1468.258170 0.5708 MDMin: 4 12:16:33 -1468.300727 0.5259 MDMin: 5 12:16:34 -1468.319458 0.3190 MDMin: 6 12:16:34 -1468.334642 0.2285 MDMin: 7 12:16:35 -1468.343461 0.5614 MDMin: 8 12:16:36 -1468.346250 0.1875 MDMin: 9 12:16:36 -1468.349107 0.1845 MDMin: 10 12:16:37 -1468.352320 0.1781 MDMin: 11 12:16:38 -1468.354260 0.1744 MDMin: 12 12:16:39 -1468.355150 0.1717 MDMin: 13 12:16:39 -1468.356522 0.1648 MDMin: 14 12:16:39 -1468.358005 0.1586 MDMin: 15 12:16:40 -1468.358685 0.1478 MDMin: 16 12:16:40 -1468.359004 0.1352 MDMin: 17 12:16:41 -1468.359668 0.4643 MDMin: 18 12:16:42 -1468.360074 0.3121 MDMin: 19 12:16:42 -1468.360692 0.1291 MDMin: 20 12:16:43 -1468.361033 0.2742 MDMin: 21 12:16:44 -1468.361112 0.0592 MDMin: 22 12:16:44 -1468.361407 0.0827 MDMin: 23 12:16:45 -1468.361576 0.1266 MDMin: 24 12:16:46 -1468.361638 0.1362 MDMin: 25 12:16:47 -1468.361760 0.1854 MDMin: 26 12:16:47 -1468.361918 0.2686 MDMin: 27 12:16:48 -1468.362040 0.3459 MDMin: 28 12:16:49 -1468.362094 0.3792 MDMin: 29 12:16:50 -1468.362134 0.3997 MDMin: 30 12:16:51 -1468.362209 0.4201 MDMin: 31 12:16:52 -1468.362303 0.4097 MDMin: 32 12:16:52 -1468.362359 0.3868 MDMin: 33 12:16:53 -1468.362390 0.3708 MDMin: 34 12:16:54 -1468.362456 0.3311 MDMin: 35 12:16:54 -1468.362554 0.2671 MDMin: 36 12:16:55 -1468.362623 0.2278 MDMin: 37 12:16:55 -1468.362656 0.2110 MDMin: 38 12:16:56 -1468.362714 0.2422 MDMin: 39 12:16:57 -1468.362802 0.3357 MDMin: 40 12:16:58 -1468.362883 0.4351 MDMin: 41 12:16:59 -1468.362935 0.4882 MDMin: 42 12:16:59 -1468.362980 0.5165 MDMin: 43 12:17:00 -1468.363050 0.5189 MDMin: 44 12:17:01 -1468.363128 0.4788 MDMin: 45 12:17:01 -1468.363181 0.4431 MDMin: 46 12:17:02 -1468.363226 0.4124 MDMin: 47 12:17:03 -1468.363301 0.3610 MDMin: 48 12:17:03 -1468.363392 0.3074 MDMin: 49 12:17:04 -1468.363445 0.2813 MDMin: 50 12:17:05 -1468.363489 0.2622 MDMin: 51 12:17:06 -1468.363576 0.2273 MDMin: 52 12:17:06 -1468.363692 0.1884 MDMin: 53 12:17:07 -1468.363755 0.1716 MDMin: 54 12:17:08 -1468.363791 0.1628 MDMin: 55 12:17:09 -1468.363892 0.1400 MDMin: 56 12:17:09 -1468.364071 0.1064 MDMin: 57 12:17:10 -1468.364324 0.0720 MDMin: 58 12:17:11 -1468.364400 0.0652 MDMin: 59 12:17:12 -1468.364435 0.0625 MDMin: 60 12:17:13 -1468.364561 0.0529 MDMin: 61 12:17:14 -1468.364705 0.0451 MDMin: 62 12:17:15 -1468.364760 0.0447 MDMin: 63 12:17:15 -1468.364806 0.0444 MDMin: 64 12:17:16 -1468.364920 0.0436 MDMin: 65 12:17:17 -1468.365104 0.0424 MDMin: 66 12:17:18 -1468.365242 0.0511 MDMin: 67 12:17:18 -1468.365280 0.0415 MDMin: 68 12:17:19 -1468.365408 0.0409 MDMin: 69 12:17:20 -1468.365587 0.0401 MDMin: 70 12:17:21 -1468.365683 0.0397 MDMin: 71 12:17:22 -1468.365719 0.0396 MDMin: 72 12:17:22 -1468.365843 0.0392 MDMin: 73 12:17:23 -1468.366004 0.0388 MDMin: 74 12:17:24 -1468.366089 0.0386 MDMin: 75 12:17:25 -1468.366129 0.0385 MDMin: 76 12:17:27 -1468.366245 0.0383 MDMin: 77 12:17:28 -1468.366430 0.0380 MDMin: 78 12:17:29 -1468.366624 0.0377 MDMin: 79 12:17:30 -1468.366684 0.0377 MDMin: 80 12:17:30 -1468.366725 0.0376 MDMin: 81 12:17:31 -1468.366839 0.0375 MDMin: 82 12:17:32 -1468.367024 0.0373 MDMin: 83 12:17:32 -1468.367263 0.0370 MDMin: 84 12:17:33 -1468.367379 0.0367 MDMin: 85 12:17:34 -1468.367413 0.0367 MDMin: 86 12:17:35 -1468.367543 0.0364 MDMin: 87 12:17:36 -1468.367644 0.0362 MDMin: 88 12:17:37 -1468.367694 0.0360 MDMin: 89 12:17:37 -1468.367783 0.0358 MDMin: 90 12:17:38 -1468.367916 0.0353 MDMin: 91 12:17:39 -1468.368028 0.0349 MDMin: 92 12:17:40 -1468.368077 0.0347 MDMin: 93 12:17:40 -1468.367969 0.1625 MDMin: 94 12:17:41 -1468.367823 0.1553 MDMin: 95 12:17:42 -1468.367478 0.1303 MDMin: 96 12:17:43 -1468.366892 0.0911 MDMin: 97 12:17:44 -1468.366543 0.0998 MDMin: 98 12:17:45 -1468.366432 0.0853 MDMin: 99 12:17:45 -1468.366049 0.1001 MDMin: 100 12:17:46 -1468.365625 0.1174 MDMin: 101 12:17:47 -1468.365415 0.1273 MDMin: 102 12:17:47 -1468.365285 0.1337 MDMin: 103 12:17:48 -1468.365019 0.1466 MDMin: 104 12:17:49 -1468.364661 0.1637 MDMin: 105 12:17:50 -1468.364380 0.1766 MDMin: 106 12:17:51 -1468.364243 0.1995 MDMin: 107 12:17:52 -1468.364115 0.2396 MDMin: 108 12:17:52 -1468.363928 0.3183 MDMin: 109 12:17:53 -1468.363728 0.4344 MDMin: 110 12:17:54 -1468.363580 0.5329 MDMin: 111 12:17:55 -1468.363473 0.5821 MDMin: 112 12:17:56 -1468.363363 0.5880 MDMin: 113 12:17:57 -1468.363239 0.5360 MDMin: 114 12:17:58 -1468.363132 0.4624 MDMin: 115 12:17:58 -1468.363054 0.4063 MDMin: 116 12:17:59 -1468.362968 0.3463 MDMin: 117 12:18:00 -1468.362869 0.2831 MDMin: 118 12:18:00 -1468.362791 0.2404 MDMin: 119 12:18:01 -1468.362736 0.2134 MDMin: 120 12:18:02 -1468.362667 0.1822 MDMin: 121 12:18:02 -1468.362591 0.1505 MDMin: 122 12:18:03 -1468.362540 0.1314 MDMin: 123 12:18:04 -1468.362505 0.1191 MDMin: 124 12:18:04 -1468.362456 0.1021 MDMin: 125 12:18:05 -1468.362404 0.0842 MDMin: 126 12:18:05 -1468.362375 0.0747 MDMin: 127 12:18:06 -1468.362358 0.0690 MDMin: 128 12:18:07 -1468.362330 0.0588 MDMin: 129 12:18:08 -1468.362302 0.0515 MDMin: 130 12:18:09 -1468.362293 0.0509 MDMin: 131 12:18:10 -1468.362291 0.0470 MDMin: 132 12:18:10 -1468.362288 0.0418 MDMin: 133 12:18:11 -1468.362296 0.0374 MDMin: 134 12:18:12 -1468.362304 0.0368 MDMin: 135 12:18:13 -1468.362310 0.0367 MDMin: 136 12:18:14 -1468.362330 0.0364 MDMin: 137 12:18:14 -1468.362375 0.0361 MDMin: 138 12:18:15 -1468.362443 0.0357 MDMin: 139 12:18:15 -1468.362465 0.0356 MDMin: 140 12:18:16 -1468.362478 0.0355 MDMin: 141 12:18:17 -1468.362523 0.0353 MDMin: 142 12:18:18 -1468.362598 0.0351 MDMin: 143 12:18:19 -1468.362672 0.0350 MDMin: 144 12:18:19 -1468.362697 0.0349 MDMin: 145 12:18:20 -1468.362744 0.0348 MDMin: 146 12:18:21 -1468.362825 0.0347 MDMin: 147 12:18:22 -1468.362913 0.0347 MDMin: 148 12:18:23 -1468.362952 0.0346 MDMin: 149 12:18:24 -1468.362988 0.0346 MDMin: 150 12:18:25 -1468.363059 0.0345 MDMin: 151 12:18:25 -1468.363161 0.0345 MDMin: 152 12:18:26 -1468.363237 0.0344 MDMin: 153 12:18:26 -1468.363268 0.0344 MDMin: 154 12:18:27 -1468.363340 0.0344 MDMin: 155 12:18:28 -1468.363459 0.0342 MDMin: 156 12:18:29 -1468.363603 0.0500 MDMin: 157 12:18:29 -1468.363659 0.0510 MDMin: 158 12:18:30 -1468.363682 0.0338 MDMin: 159 12:18:31 -1468.363761 0.0336 MDMin: 160 12:18:31 -1468.363860 0.0383 MDMin: 161 12:18:32 -1468.363919 0.0429 MDMin: 162 12:18:32 -1468.363951 0.0329 MDMin: 163 12:18:33 -1468.364022 0.0326 MDMin: 164 12:18:34 -1468.364134 0.0321 MDMin: 165 12:18:34 -1468.364235 0.0781 MDMin: 166 12:18:35 -1468.364266 0.0313 MDMin: 167 12:18:36 -1468.364317 0.0310 MDMin: 168 12:18:36 -1468.364402 0.0305 MDMin: 169 12:18:37 -1468.364491 0.0562 MDMin: 170 12:18:38 -1468.364529 0.0297 MDMin: 171 12:18:38 -1468.364563 0.0294 MDMin: 172 12:18:39 -1468.364632 0.0289 MDMin: 173 12:18:40 -1468.364452 0.1742 MDMin: 174 12:18:40 -1468.364382 0.1803 MDMin: 175 12:18:41 -1468.364207 0.1766 MDMin: 176 12:18:42 -1468.363928 0.1829 MDMin: 177 12:18:42 -1468.363809 0.1622 MDMin: 178 12:18:43 -1468.363756 0.1513 MDMin: 179 12:18:43 -1468.363583 0.1403 MDMin: 180 12:18:44 -1468.363371 0.1270 MDMin: 181 12:18:45 -1468.363268 0.1196 MDMin: 182 12:18:45 -1468.363219 0.1100 MDMin: 183 12:18:46 -1468.363080 0.0977 MDMin: 184 12:18:47 -1468.362877 0.0793 MDMin: 185 12:18:48 -1468.362695 0.1500 MDMin: 186 12:18:48 -1468.362636 0.1024 MDMin: 187 12:18:49 -1468.362603 0.0543 MDMin: 188 12:18:49 -1468.362525 0.0579 MDMin: 189 12:18:50 -1468.362427 0.0749 MDMin: 190 12:18:50 -1468.362341 0.1050 MDMin: 191 12:18:51 -1468.362287 0.2542 MDMin: 192 12:18:52 -1468.362276 0.3248 MDMin: 193 12:18:52 -1468.362281 0.2152 MDMin: 194 12:18:53 -1468.362283 0.2683 MDMin: 195 12:18:54 -1468.362304 0.3607 MDMin: 196 12:18:54 -1468.362355 0.6392 MDMin: 197 12:18:54 -1468.362396 0.5176 MDMin: 198 12:18:55 -1468.362426 0.4105 MDMin: 199 12:18:55 -1468.362529 0.4016 MDMin: 200 12:18:56 -1468.362807 0.3948 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1468.622001 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5054760271225405 Migration Energy: 1.2225236144370228 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:18:58 -2874.930392 3.3984 MDMin: 1 12:18:58 -2875.692380 1.8304 MDMin: 2 12:18:59 -2876.070493 1.0590 MDMin: 3 12:19:00 -2876.140499 0.5662 MDMin: 4 12:19:01 -2876.183460 0.5385 MDMin: 5 12:19:01 -2876.202685 0.3075 MDMin: 6 12:19:02 -2876.218388 0.2548 MDMin: 7 12:19:03 -2876.227736 0.5850 MDMin: 8 12:19:04 -2876.230746 0.2173 MDMin: 9 12:19:05 -2876.233788 0.2133 MDMin: 10 12:19:06 -2876.237409 0.2032 MDMin: 11 12:19:07 -2876.239811 0.1934 MDMin: 12 12:19:07 -2876.240892 0.1868 MDMin: 13 12:19:08 -2876.242410 0.1740 MDMin: 14 12:19:08 -2876.244099 0.1746 MDMin: 15 12:19:09 -2876.245013 0.1616 MDMin: 16 12:19:10 -2876.245511 0.1296 MDMin: 17 12:19:10 -2876.246428 0.1106 MDMin: 18 12:19:11 -2876.247523 0.1550 MDMin: 19 12:19:11 -2876.248048 0.1519 MDMin: 20 12:19:12 -2876.248267 0.4460 MDMin: 21 12:19:13 -2876.248611 0.3451 MDMin: 22 12:19:14 -2876.249218 0.1883 MDMin: 23 12:19:15 -2876.250049 0.0693 MDMin: 24 12:19:16 -2876.250546 0.1730 MDMin: 25 12:19:16 -2876.250614 0.1768 MDMin: 26 12:19:17 -2876.250868 0.2718 MDMin: 27 12:19:18 -2876.251063 0.3637 MDMin: 28 12:19:19 -2876.251169 0.4193 MDMin: 29 12:19:20 -2876.251262 0.4599 MDMin: 30 12:19:20 -2876.251394 0.4918 MDMin: 31 12:19:21 -2876.251538 0.4818 MDMin: 32 12:19:22 -2876.251635 0.4510 MDMin: 33 12:19:23 -2876.251710 0.4194 MDMin: 34 12:19:23 -2876.251827 0.3624 MDMin: 35 12:19:24 -2876.251971 0.2934 MDMin: 36 12:19:24 -2876.252063 0.2553 MDMin: 37 12:19:25 -2876.252133 0.2297 MDMin: 38 12:19:26 -2876.252255 0.1895 MDMin: 39 12:19:26 -2876.252414 0.1926 MDMin: 40 12:19:27 -2876.252535 0.2465 MDMin: 41 12:19:27 -2876.252618 0.2924 MDMin: 42 12:19:28 -2876.252724 0.3546 MDMin: 43 12:19:29 -2876.252862 0.4254 MDMin: 44 12:19:29 -2876.252992 0.4605 MDMin: 45 12:19:30 -2876.253085 0.4622 MDMin: 46 12:19:31 -2876.253181 0.4482 MDMin: 47 12:19:31 -2876.253310 0.4144 MDMin: 48 12:19:32 -2876.253439 0.3758 MDMin: 49 12:19:33 -2876.253533 0.3496 MDMin: 50 12:19:33 -2876.253635 0.3227 MDMin: 51 12:19:34 -2876.253775 0.2880 MDMin: 52 12:19:35 -2876.253912 0.2585 MDMin: 53 12:19:36 -2876.254008 0.2403 MDMin: 54 12:19:37 -2876.254119 0.2208 MDMin: 55 12:19:37 -2876.254272 0.1963 MDMin: 56 12:19:38 -2876.254416 0.1762 MDMin: 57 12:19:39 -2876.254514 0.1641 MDMin: 58 12:19:39 -2876.254635 0.1502 MDMin: 59 12:19:40 -2876.254801 0.1328 MDMin: 60 12:19:41 -2876.254948 0.1194 MDMin: 61 12:19:42 -2876.255044 0.1115 MDMin: 62 12:19:42 -2876.255177 0.1015 MDMin: 63 12:19:43 -2876.255359 0.0891 MDMin: 64 12:19:44 -2876.255504 0.0805 MDMin: 65 12:19:45 -2876.255595 0.0757 MDMin: 66 12:19:46 -2876.255743 0.0683 MDMin: 67 12:19:46 -2876.255949 0.0592 MDMin: 68 12:19:47 -2876.256091 0.0538 MDMin: 69 12:19:48 -2876.256171 0.0511 MDMin: 70 12:19:49 -2876.256342 0.0456 MDMin: 71 12:19:49 -2876.256604 0.0436 MDMin: 72 12:19:50 -2876.256778 0.0468 MDMin: 73 12:19:51 -2876.256844 0.0427 MDMin: 74 12:19:51 -2876.257045 0.0419 MDMin: 75 12:19:52 -2876.257371 0.0409 MDMin: 76 12:19:53 -2876.257681 0.0462 MDMin: 77 12:19:53 -2876.257759 0.0398 MDMin: 78 12:19:54 -2876.257885 0.0395 MDMin: 79 12:19:55 -2876.258115 0.0389 MDMin: 80 12:19:55 -2876.258361 0.0420 MDMin: 81 12:19:56 -2876.258459 0.0382 MDMin: 82 12:19:56 -2876.258536 0.0381 MDMin: 83 12:19:57 -2876.258723 0.0378 MDMin: 84 12:19:57 -2876.259010 0.0594 MDMin: 85 12:19:58 -2876.259206 0.1357 MDMin: 86 12:19:59 -2876.259271 0.0370 MDMin: 87 12:20:00 -2876.259417 0.0369 MDMin: 88 12:20:00 -2876.259651 0.0656 MDMin: 89 12:20:01 -2876.259821 0.1253 MDMin: 90 12:20:02 -2876.259890 0.0365 MDMin: 91 12:20:02 -2876.260004 0.0364 MDMin: 92 12:20:03 -2876.260199 0.0548 MDMin: 93 12:20:03 -2876.260363 0.1019 MDMin: 94 12:20:04 -2876.260440 0.0361 MDMin: 95 12:20:04 -2876.260531 0.0360 MDMin: 96 12:20:05 -2876.260698 0.0423 MDMin: 97 12:20:05 -2876.260869 0.0865 MDMin: 98 12:20:06 -2876.260957 0.0501 MDMin: 99 12:20:07 -2876.261029 0.0356 MDMin: 100 12:20:07 -2876.261183 0.0354 MDMin: 101 12:20:08 -2876.261104 0.1567 MDMin: 102 12:20:09 -2876.260864 0.1450 MDMin: 103 12:20:09 -2876.260447 0.1738 MDMin: 104 12:20:10 -2876.260106 0.2598 MDMin: 105 12:20:11 -2876.259934 0.0942 MDMin: 106 12:20:12 -2876.259612 0.0824 MDMin: 107 12:20:13 -2876.259107 0.1509 MDMin: 108 12:20:13 -2876.258741 0.2203 MDMin: 109 12:20:14 -2876.258557 0.0806 MDMin: 110 12:20:15 -2876.258238 0.0852 MDMin: 111 12:20:16 -2876.257766 0.1383 MDMin: 112 12:20:16 -2876.257406 0.2170 MDMin: 113 12:20:17 -2876.257210 0.1024 MDMin: 114 12:20:17 -2876.256961 0.1072 MDMin: 115 12:20:18 -2876.256599 0.1443 MDMin: 116 12:20:18 -2876.256267 0.2411 MDMin: 117 12:20:19 -2876.256050 0.1983 MDMin: 118 12:20:20 -2876.255849 0.1866 MDMin: 119 12:20:21 -2876.255584 0.2343 MDMin: 120 12:20:22 -2876.255307 0.3248 MDMin: 121 12:20:23 -2876.255086 0.3824 MDMin: 122 12:20:24 -2876.254903 0.4528 MDMin: 123 12:20:25 -2876.254707 0.5280 MDMin: 124 12:20:25 -2876.254500 0.5787 MDMin: 125 12:20:26 -2876.254319 0.5777 MDMin: 126 12:20:27 -2876.254171 0.5446 MDMin: 127 12:20:27 -2876.254023 0.4917 MDMin: 128 12:20:28 -2876.253862 0.4242 MDMin: 129 12:20:29 -2876.253719 0.4024 MDMin: 130 12:20:29 -2876.253602 0.3207 MDMin: 131 12:20:30 -2876.253477 0.2765 MDMin: 132 12:20:31 -2876.253341 0.3011 MDMin: 133 12:20:31 -2876.253229 0.2773 MDMin: 134 12:20:31 -2876.253138 0.1802 MDMin: 135 12:20:32 -2876.253035 0.1812 MDMin: 136 12:20:32 -2876.252926 0.2313 MDMin: 137 12:20:33 -2876.252844 0.1961 MDMin: 138 12:20:33 -2876.252776 0.1169 MDMin: 139 12:20:34 -2876.252691 0.1307 MDMin: 140 12:20:35 -2876.252601 0.1817 MDMin: 141 12:20:35 -2876.252540 0.1361 MDMin: 142 12:20:36 -2876.252489 0.0724 MDMin: 143 12:20:36 -2876.252419 0.0912 MDMin: 144 12:20:37 -2876.252347 0.1433 MDMin: 145 12:20:38 -2876.252305 0.0952 MDMin: 146 12:20:38 -2876.252271 0.0425 MDMin: 147 12:20:39 -2876.252219 0.0594 MDMin: 148 12:20:40 -2876.252165 0.1122 MDMin: 149 12:20:40 -2876.252137 0.0782 MDMin: 150 12:20:41 -2876.252119 0.0350 MDMin: 151 12:20:42 -2876.252086 0.0347 MDMin: 152 12:20:42 -2876.252050 0.0774 MDMin: 153 12:20:43 -2876.252033 0.0977 MDMin: 154 12:20:43 -2876.252027 0.0340 MDMin: 155 12:20:44 -2876.252014 0.0338 MDMin: 156 12:20:45 -2876.252005 0.0334 MDMin: 157 12:20:45 -2876.252013 0.0940 MDMin: 158 12:20:46 -2876.252021 0.1009 MDMin: 159 12:20:46 -2876.252025 0.0328 MDMin: 160 12:20:47 -2876.252042 0.0348 MDMin: 161 12:20:48 -2876.252065 0.0741 MDMin: 162 12:20:48 -2876.252078 0.0422 MDMin: 163 12:20:49 -2876.252090 0.0325 MDMin: 164 12:20:49 -2876.252115 0.0324 MDMin: 165 12:20:50 -2876.252156 0.0483 MDMin: 166 12:20:50 -2876.252187 0.0730 MDMin: 167 12:20:51 -2876.252201 0.0323 MDMin: 168 12:20:51 -2876.252235 0.0323 MDMin: 169 12:20:52 -2876.252296 0.0323 MDMin: 170 12:20:53 -2876.252379 0.0606 MDMin: 171 12:20:54 -2876.252415 0.0737 MDMin: 172 12:20:54 -2876.252429 0.0322 MDMin: 173 12:20:55 -2876.252478 0.0322 MDMin: 174 12:20:56 -2876.252533 0.0536 MDMin: 175 12:20:57 -2876.252561 0.0325 MDMin: 176 12:20:58 -2876.252586 0.0320 MDMin: 177 12:20:58 -2876.252632 0.0319 MDMin: 178 12:20:59 -2876.252695 0.0422 MDMin: 179 12:21:00 -2876.252736 0.0504 MDMin: 180 12:21:00 -2876.252757 0.0315 MDMin: 181 12:21:01 -2876.252804 0.0313 MDMin: 182 12:21:02 -2876.252879 0.0309 MDMin: 183 12:21:02 -2876.252954 0.0661 MDMin: 184 12:21:03 -2876.252979 0.0303 MDMin: 185 12:21:04 -2876.253006 0.0301 MDMin: 186 12:21:05 -2876.253059 0.0297 MDMin: 187 12:21:05 -2876.253130 0.0369 MDMin: 188 12:21:06 -2876.253175 0.0497 MDMin: 189 12:21:07 -2876.253193 0.0287 MDMin: 190 12:21:08 -2876.253244 0.0283 MDMin: 191 12:21:09 -2876.253304 0.1873 MDMin: 192 12:21:09 -2876.253257 0.1931 MDMin: 193 12:21:10 -2876.253123 0.1848 MDMin: 194 12:21:10 -2876.252862 0.1575 MDMin: 195 12:21:11 -2876.252610 0.2623 MDMin: 196 12:21:12 -2876.252571 0.1313 MDMin: 197 12:21:12 -2876.252426 0.1151 MDMin: 198 12:21:13 -2876.252327 0.1173 MDMin: 199 12:21:14 -2876.252292 0.0974 MDMin: 200 12:21:14 -2876.252213 0.0867 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2876.515280 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5030330159952427 Migration Energy: 1.2116878344418183 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:21:17 -4975.209001 3.4039 MDMin: 1 12:21:18 -4975.972944 1.8312 MDMin: 2 12:21:18 -4976.350769 1.0623 MDMin: 3 12:21:19 -4976.421095 0.5658 MDMin: 4 12:21:20 -4976.464049 0.5404 MDMin: 5 12:21:20 -4976.483300 0.3074 MDMin: 6 12:21:21 -4976.499152 0.2555 MDMin: 7 12:21:21 -4976.508664 0.5789 MDMin: 8 12:21:22 -4976.511805 0.2176 MDMin: 9 12:21:22 -4976.514827 0.2137 MDMin: 10 12:21:23 -4976.518511 0.2037 MDMin: 11 12:21:24 -4976.521056 0.1935 MDMin: 12 12:21:25 -4976.522199 0.1868 MDMin: 13 12:21:26 -4976.523719 0.1745 MDMin: 14 12:21:26 -4976.525469 0.1545 MDMin: 15 12:21:27 -4976.526501 0.1579 MDMin: 16 12:21:27 -4976.527060 0.1296 MDMin: 17 12:21:28 -4976.528012 0.1115 MDMin: 18 12:21:29 -4976.529145 0.1560 MDMin: 19 12:21:29 -4976.529737 0.4504 MDMin: 20 12:21:30 -4976.530009 0.3864 MDMin: 21 12:21:30 -4976.530564 0.2641 MDMin: 22 12:21:31 -4976.531241 0.2234 MDMin: 23 12:21:32 -4976.531482 0.1145 MDMin: 24 12:21:33 -4976.531617 0.0999 MDMin: 25 12:21:33 -4976.532022 0.0790 MDMin: 26 12:21:34 -4976.532610 0.1596 MDMin: 27 12:21:34 -4976.533069 0.2621 MDMin: 28 12:21:35 -4976.533213 0.3076 MDMin: 29 12:21:36 -4976.533332 0.3480 MDMin: 30 12:21:36 -4976.533584 0.4287 MDMin: 31 12:21:37 -4976.533918 0.4926 MDMin: 32 12:21:37 -4976.534166 0.4771 MDMin: 33 12:21:37 -4976.534262 0.4565 MDMin: 34 12:21:38 -4976.534387 0.4210 MDMin: 35 12:21:38 -4976.534601 0.3477 MDMin: 36 12:21:39 -4976.534803 0.2800 MDMin: 37 12:21:39 -4976.534897 0.2527 MDMin: 38 12:21:40 -4976.535002 0.2244 MDMin: 39 12:21:40 -4976.535180 0.1809 MDMin: 40 12:21:41 -4976.535373 0.2339 MDMin: 41 12:21:42 -4976.535498 0.2874 MDMin: 42 12:21:42 -4976.535594 0.3345 MDMin: 43 12:21:43 -4976.535730 0.3986 MDMin: 44 12:21:44 -4976.535895 0.4506 MDMin: 45 12:21:44 -4976.536024 0.4592 MDMin: 46 12:21:45 -4976.536114 0.4501 MDMin: 47 12:21:46 -4976.536233 0.4249 MDMin: 48 12:21:46 -4976.536385 0.3824 MDMin: 49 12:21:47 -4976.536503 0.3502 MDMin: 50 12:21:48 -4976.536588 0.3288 MDMin: 51 12:21:48 -4976.536717 0.2973 MDMin: 52 12:21:49 -4976.536882 0.2608 MDMin: 53 12:21:49 -4976.536996 0.2394 MDMin: 54 12:21:50 -4976.537075 0.2258 MDMin: 55 12:21:51 -4976.537220 0.2025 MDMin: 56 12:21:51 -4976.537415 0.1744 MDMin: 57 12:21:52 -4976.537536 0.1597 MDMin: 58 12:21:53 -4976.537604 0.1521 MDMin: 59 12:21:53 -4976.537768 0.1347 MDMin: 60 12:21:54 -4976.538035 0.1097 MDMin: 61 12:21:54 -4976.538257 0.0966 MDMin: 62 12:21:55 -4976.538320 0.0891 MDMin: 63 12:21:56 -4976.538498 0.0784 MDMin: 64 12:21:57 -4976.538796 0.0628 MDMin: 65 12:21:57 -4976.539152 0.0793 MDMin: 66 12:21:58 -4976.539246 0.0454 MDMin: 67 12:21:59 -4976.539301 0.0445 MDMin: 68 12:21:59 -4976.539479 0.0438 MDMin: 69 12:22:00 -4976.539751 0.0428 MDMin: 70 12:22:00 -4976.539949 0.0538 MDMin: 71 12:22:01 -4976.540011 0.0419 MDMin: 72 12:22:01 -4976.540198 0.0413 MDMin: 73 12:22:02 -4976.540481 0.0404 MDMin: 74 12:22:03 -4976.540699 0.0633 MDMin: 75 12:22:04 -4976.540763 0.0397 MDMin: 76 12:22:04 -4976.540953 0.0392 MDMin: 77 12:22:05 -4976.541238 0.0386 MDMin: 78 12:22:06 -4976.541457 0.0589 MDMin: 79 12:22:06 -4976.541522 0.0381 MDMin: 80 12:22:07 -4976.541705 0.0378 MDMin: 81 12:22:07 -4976.541975 0.0374 MDMin: 82 12:22:08 -4976.542188 0.0457 MDMin: 83 12:22:09 -4976.542257 0.0371 MDMin: 84 12:22:09 -4976.542424 0.0369 MDMin: 85 12:22:10 -4976.542667 0.0367 MDMin: 86 12:22:10 -4976.542863 0.0365 MDMin: 87 12:22:11 -4976.542938 0.0364 MDMin: 88 12:22:11 -4976.543096 0.0363 MDMin: 89 12:22:12 -4976.543341 0.0360 MDMin: 90 12:22:12 -4976.543562 0.0358 MDMin: 91 12:22:13 -4976.543633 0.0357 MDMin: 92 12:22:14 -4976.543728 0.0356 MDMin: 93 12:22:14 -4976.543891 0.0353 MDMin: 94 12:22:15 -4976.543025 0.1604 MDMin: 95 12:22:15 -4976.542842 0.1506 MDMin: 96 12:22:16 -4976.542488 0.1256 MDMin: 97 12:22:17 -4976.542096 0.1012 MDMin: 98 12:22:17 -4976.541909 0.0920 MDMin: 99 12:22:18 -4976.541684 0.0861 MDMin: 100 12:22:18 -4976.541285 0.0784 MDMin: 101 12:22:19 -4976.540862 0.1292 MDMin: 102 12:22:19 -4976.540638 0.0944 MDMin: 103 12:22:20 -4976.540450 0.0964 MDMin: 104 12:22:20 -4976.540112 0.1050 MDMin: 105 12:22:21 -4976.539711 0.1780 MDMin: 106 12:22:22 -4976.539461 0.2044 MDMin: 107 12:22:22 -4976.539299 0.1281 MDMin: 108 12:22:23 -4976.539051 0.1357 MDMin: 109 12:22:23 -4976.538739 0.2203 MDMin: 110 12:22:24 -4976.538497 0.3170 MDMin: 111 12:22:25 -4976.538332 0.2549 MDMin: 112 12:22:25 -4976.538154 0.3129 MDMin: 113 12:22:26 -4976.537938 0.4020 MDMin: 114 12:22:27 -4976.537733 0.4992 MDMin: 115 12:22:27 -4976.537574 0.5654 MDMin: 116 12:22:28 -4976.537436 0.5942 MDMin: 117 12:22:28 -4976.537287 0.5808 MDMin: 118 12:22:29 -4976.537139 0.5273 MDMin: 119 12:22:30 -4976.537020 0.4686 MDMin: 120 12:22:30 -4976.536914 0.4132 MDMin: 121 12:22:31 -4976.536794 0.3517 MDMin: 122 12:22:31 -4976.536677 0.3704 MDMin: 123 12:22:32 -4976.536587 0.2756 MDMin: 124 12:22:32 -4976.536504 0.2277 MDMin: 125 12:22:33 -4976.536408 0.2332 MDMin: 126 12:22:34 -4976.536320 0.2714 MDMin: 127 12:22:34 -4976.536257 0.1795 MDMin: 128 12:22:35 -4976.536194 0.1366 MDMin: 129 12:22:35 -4976.536118 0.1739 MDMin: 130 12:22:36 -4976.536052 0.2024 MDMin: 131 12:22:37 -4976.536007 0.1129 MDMin: 132 12:22:37 -4976.535960 0.0936 MDMin: 133 12:22:38 -4976.535903 0.1322 MDMin: 134 12:22:38 -4976.535859 0.1477 MDMin: 135 12:22:39 -4976.535832 0.0651 MDMin: 136 12:22:40 -4976.535799 0.0639 MDMin: 137 12:22:40 -4976.535762 0.1046 MDMin: 138 12:22:41 -4976.535739 0.1087 MDMin: 139 12:22:41 -4976.535727 0.0363 MDMin: 140 12:22:42 -4976.535710 0.0408 MDMin: 141 12:22:42 -4976.535694 0.0842 MDMin: 142 12:22:43 -4976.535688 0.0937 MDMin: 143 12:22:44 -4976.535687 0.0352 MDMin: 144 12:22:44 -4976.535688 0.0348 MDMin: 145 12:22:44 -4976.535700 0.0478 MDMin: 146 12:22:45 -4976.535720 0.1149 MDMin: 147 12:22:45 -4976.535728 0.0338 MDMin: 148 12:22:46 -4976.535747 0.0336 MDMin: 149 12:22:47 -4976.535785 0.0346 MDMin: 150 12:22:47 -4976.535831 0.0903 MDMin: 151 12:22:47 -4976.535850 0.0329 MDMin: 152 12:22:48 -4976.535870 0.0328 MDMin: 153 12:22:48 -4976.535912 0.0326 MDMin: 154 12:22:49 -4976.535976 0.0535 MDMin: 155 12:22:50 -4976.536019 0.0735 MDMin: 156 12:22:51 -4976.536037 0.0323 MDMin: 157 12:22:51 -4976.536089 0.0322 MDMin: 158 12:22:52 -4976.536178 0.0321 MDMin: 159 12:22:52 -4976.536310 0.0321 MDMin: 160 12:22:53 -4976.536451 0.1238 MDMin: 161 12:22:53 -4976.536479 0.0320 MDMin: 162 12:22:54 -4976.536498 0.0320 MDMin: 163 12:22:54 -4976.536558 0.0319 MDMin: 164 12:22:55 -4976.536655 0.0319 MDMin: 165 12:22:55 -4976.536758 0.0797 MDMin: 166 12:22:56 -4976.536793 0.0320 MDMin: 167 12:22:56 -4976.536818 0.0316 MDMin: 168 12:22:57 -4976.536883 0.0315 MDMin: 169 12:22:58 -4976.536989 0.0313 MDMin: 170 12:22:58 -4976.537135 0.0308 MDMin: 171 12:22:59 -4976.537256 0.0912 MDMin: 172 12:22:59 -4976.537278 0.0302 MDMin: 173 12:23:00 -4976.537355 0.0298 MDMin: 174 12:23:00 -4976.537442 0.0413 MDMin: 175 12:23:01 -4976.537482 0.0291 MDMin: 176 12:23:01 -4976.537508 0.0289 MDMin: 177 12:23:02 -4976.537452 0.1830 MDMin: 178 12:23:02 -4976.537400 0.1879 MDMin: 179 12:23:03 -4976.537251 0.1798 MDMin: 180 12:23:03 -4976.536941 0.1564 MDMin: 181 12:23:04 -4976.536555 0.2084 MDMin: 182 12:23:04 -4976.536484 0.1373 MDMin: 183 12:23:05 -4976.536438 0.1183 MDMin: 184 12:23:05 -4976.536303 0.1078 MDMin: 185 12:23:06 -4976.536114 0.0985 MDMin: 186 12:23:06 -4976.535961 0.1572 MDMin: 187 12:23:07 -4976.535921 0.0918 MDMin: 188 12:23:07 -4976.535878 0.0728 MDMin: 189 12:23:08 -4976.535805 0.0865 MDMin: 190 12:23:09 -4976.535724 0.1783 MDMin: 191 12:23:09 -4976.535681 0.2333 MDMin: 192 12:23:09 -4976.535660 0.0888 MDMin: 193 12:23:10 -4976.535629 0.1009 MDMin: 194 12:23:10 -4976.535597 0.1937 MDMin: 195 12:23:11 -4976.535580 0.3129 MDMin: 196 12:23:11 -4976.535574 0.2226 MDMin: 197 12:23:12 -4976.535573 0.1717 MDMin: 198 12:23:12 -4976.535581 0.2424 MDMin: 199 12:23:13 -4976.535603 0.3830 MDMin: 200 12:23:14 -4976.535633 0.4100 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4976.802050 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5021049226334071 Migration Energy: 1.2058461633423576 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2225236144370228, 1.5054760271225405] [5, 1.2116878344418183, 1.5030330159952427] [6, 1.2058461633423576, 1.5021049226334071] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.2225236144370228, 1.2116878344418183] Fitting Results: (array([1.20031915, 1.4210859 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2116878344418183, 1.2058461633423576] Fitting Results: (array([1.19782189, 1.73324307]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.2225236144370228, 1.2116878344418183, 1.2058461633423576] Fitting Results: (array([1.19922083, 1.50046683]), array([3.38001612e-07]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [1.5054760271225405, 1.5030330159952427] Fitting Results: (array([1.50046986, 0.3203949 ]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5030330159952427, 1.5021049226334071] Fitting Results: (array([1.50083007, 0.27536836]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.5054760271225405, 1.5030330159952427, 1.5021049226334071] Fitting Results: (array([1.50062828, 0.30894475]), array([7.0324932e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1978218898540873, 0.0013989360768009718] Vacancy Formation Energy: [1.5008300691144023, 0.00020178698215400637] 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" 1.1978218898540873 "source-unit" "eV" "source-std-uncert-value" 0.0013989360768009718 } "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" [ "fcc" ] } "host-a" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371556162834 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } } { "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" 1.5008300691144023 "source-unit" "eV" "source-std-uncert-value" 0.00020178698215400637 } "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" [ "fcc" ] } "host-a" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371556162834 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Pt" ] } "reservoir-cohesive-potential-energy" { "source-value" -23.080000003853947 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371556162834 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371556162834 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Pt" ] } } ]