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_PtCo__MO_545073984441_002 fcc [3.917371571063995] 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 12:16:48 -1467.050079 3.3935 MDMin: 1 12:16:49 -1467.810250 1.8312 MDMin: 2 12:16:49 -1468.188698 1.0548 MDMin: 3 12:16:50 -1468.258170 0.5660 MDMin: 4 12:16:51 -1468.300726 0.5359 MDMin: 5 12:16:53 -1468.319452 0.3083 MDMin: 6 12:16:53 -1468.334632 0.2540 MDMin: 7 12:16:54 -1468.343469 0.5630 MDMin: 8 12:16:54 -1468.346279 0.2162 MDMin: 9 12:16:54 -1468.349092 0.2125 MDMin: 10 12:16:54 -1468.352296 0.2028 MDMin: 11 12:16:54 -1468.354278 0.1939 MDMin: 12 12:16:55 -1468.355174 0.1878 MDMin: 13 12:16:55 -1468.356515 0.1745 MDMin: 14 12:16:56 -1468.357971 0.1582 MDMin: 15 12:16:56 -1468.358658 0.1485 MDMin: 16 12:16:57 -1468.358987 0.1290 MDMin: 17 12:16:58 -1468.359700 0.1081 MDMin: 18 12:16:59 -1468.360573 0.1173 MDMin: 19 12:17:00 -1468.360976 0.1915 MDMin: 20 12:17:00 -1468.361086 0.0830 MDMin: 21 12:17:01 -1468.361433 0.0907 MDMin: 22 12:17:02 -1468.361684 0.4023 MDMin: 23 12:17:03 -1468.361735 0.3374 MDMin: 24 12:17:03 -1468.361801 0.2578 MDMin: 25 12:17:04 -1468.361853 0.2019 MDMin: 26 12:17:05 -1468.361882 0.1746 MDMin: 27 12:17:06 -1468.361928 0.1346 MDMin: 28 12:17:07 -1468.361991 0.0963 MDMin: 29 12:17:07 -1468.362029 0.1124 MDMin: 30 12:17:09 -1468.362053 0.1390 MDMin: 31 12:17:09 -1468.362101 0.1986 MDMin: 32 12:17:11 -1468.362171 0.2981 MDMin: 33 12:17:11 -1468.362232 0.3879 MDMin: 34 12:17:12 -1468.362270 0.4369 MDMin: 35 12:17:13 -1468.362313 0.4751 MDMin: 36 12:17:14 -1468.362380 0.4962 MDMin: 37 12:17:15 -1468.362454 0.4747 MDMin: 38 12:17:16 -1468.362505 0.4447 MDMin: 39 12:17:17 -1468.362556 0.4105 MDMin: 40 12:17:18 -1468.362642 0.3514 MDMin: 41 12:17:18 -1468.362740 0.2919 MDMin: 42 12:17:19 -1468.362802 0.2611 MDMin: 43 12:17:21 -1468.362867 0.2336 MDMin: 44 12:17:22 -1468.362978 0.1935 MDMin: 45 12:17:22 -1468.363108 0.1600 MDMin: 46 12:17:23 -1468.363201 0.1931 MDMin: 47 12:17:24 -1468.363283 0.2286 MDMin: 48 12:17:25 -1468.363401 0.2875 MDMin: 49 12:17:26 -1468.363545 0.3667 MDMin: 50 12:17:27 -1468.363672 0.4305 MDMin: 51 12:17:28 -1468.363774 0.4657 MDMin: 52 12:17:29 -1468.363888 0.4813 MDMin: 53 12:17:29 -1468.364028 0.4698 MDMin: 54 12:17:30 -1468.364159 0.4409 MDMin: 55 12:17:31 -1468.364266 0.4131 MDMin: 56 12:17:32 -1468.364389 0.3797 MDMin: 57 12:17:32 -1468.364542 0.3397 MDMin: 58 12:17:33 -1468.364681 0.3076 MDMin: 59 12:17:34 -1468.364793 0.2844 MDMin: 60 12:17:34 -1468.364933 0.2579 MDMin: 61 12:17:35 -1468.365106 0.2287 MDMin: 62 12:17:36 -1468.365252 0.2073 MDMin: 63 12:17:36 -1468.365369 0.1920 MDMin: 64 12:17:37 -1468.365527 0.1729 MDMin: 65 12:17:38 -1468.365721 0.1522 MDMin: 66 12:17:39 -1468.365870 0.1384 MDMin: 67 12:17:39 -1468.365988 0.1286 MDMin: 68 12:17:40 -1468.366168 0.1148 MDMin: 69 12:17:41 -1468.366390 0.0998 MDMin: 70 12:17:41 -1468.366538 0.0912 MDMin: 71 12:17:42 -1468.366649 0.0853 MDMin: 72 12:17:43 -1468.366855 0.0753 MDMin: 73 12:17:44 -1468.367128 0.0637 MDMin: 74 12:17:45 -1468.367282 0.0583 MDMin: 75 12:17:46 -1468.367370 0.0554 MDMin: 76 12:17:47 -1468.367607 0.0482 MDMin: 77 12:17:48 -1468.368016 0.0425 MDMin: 78 12:17:48 -1468.368472 0.0667 MDMin: 79 12:17:49 -1468.368576 0.0411 MDMin: 80 12:17:51 -1468.368653 0.0409 MDMin: 81 12:17:52 -1468.368889 0.0404 MDMin: 82 12:17:53 -1468.369291 0.0396 MDMin: 83 12:17:54 -1468.369768 0.0402 MDMin: 84 12:17:54 -1468.369901 0.0386 MDMin: 85 12:17:55 -1468.369978 0.0385 MDMin: 86 12:17:56 -1468.370224 0.0382 MDMin: 87 12:17:57 -1468.370602 0.0378 MDMin: 88 12:17:57 -1468.370899 0.0375 MDMin: 89 12:17:58 -1468.370990 0.0374 MDMin: 90 12:17:59 -1468.371183 0.0373 MDMin: 91 12:18:00 -1468.371505 0.0371 MDMin: 92 12:18:00 -1468.371811 0.0369 MDMin: 93 12:18:01 -1468.371921 0.0368 MDMin: 94 12:18:02 -1468.372031 0.0368 MDMin: 95 12:18:02 -1468.372266 0.0367 MDMin: 96 12:18:03 -1468.372589 0.0365 MDMin: 97 12:18:03 -1468.372781 0.0365 MDMin: 98 12:18:04 -1468.372861 0.0364 MDMin: 99 12:18:04 -1468.373086 0.0363 MDMin: 100 12:18:05 -1468.373457 0.0361 MDMin: 101 12:18:06 -1468.372618 0.1454 MDMin: 102 12:18:06 -1468.372303 0.1265 MDMin: 103 12:18:07 -1468.371709 0.0886 MDMin: 104 12:18:08 -1468.371061 0.0941 MDMin: 105 12:18:08 -1468.370850 0.0594 MDMin: 106 12:18:09 -1468.370560 0.0554 MDMin: 107 12:18:09 -1468.370021 0.0579 MDMin: 108 12:18:10 -1468.369421 0.0710 MDMin: 109 12:18:10 -1468.369129 0.0671 MDMin: 110 12:18:10 -1468.368929 0.0697 MDMin: 111 12:18:10 -1468.368505 0.0767 MDMin: 112 12:18:11 -1468.367925 0.0926 MDMin: 113 12:18:12 -1468.367506 0.2016 MDMin: 114 12:18:12 -1468.367309 0.1191 MDMin: 115 12:18:13 -1468.367089 0.1352 MDMin: 116 12:18:14 -1468.366753 0.1684 MDMin: 117 12:18:14 -1468.366417 0.2799 MDMin: 118 12:18:15 -1468.366190 0.3016 MDMin: 119 12:18:15 -1468.366010 0.3170 MDMin: 120 12:18:16 -1468.365788 0.3902 MDMin: 121 12:18:17 -1468.365540 0.4783 MDMin: 122 12:18:17 -1468.365333 0.5384 MDMin: 123 12:18:18 -1468.365172 0.5589 MDMin: 124 12:18:19 -1468.365010 0.5479 MDMin: 125 12:18:20 -1468.364829 0.5020 MDMin: 126 12:18:21 -1468.364668 0.4760 MDMin: 127 12:18:22 -1468.364541 0.3952 MDMin: 128 12:18:23 -1468.364404 0.3435 MDMin: 129 12:18:24 -1468.364250 0.3484 MDMin: 130 12:18:25 -1468.364119 0.3393 MDMin: 131 12:18:25 -1468.364017 0.2193 MDMin: 132 12:18:26 -1468.363898 0.2072 MDMin: 133 12:18:26 -1468.363766 0.2714 MDMin: 134 12:18:27 -1468.363662 0.2467 MDMin: 135 12:18:28 -1468.363578 0.1417 MDMin: 136 12:18:29 -1468.363473 0.1532 MDMin: 137 12:18:29 -1468.363356 0.2184 MDMin: 138 12:18:30 -1468.363273 0.1791 MDMin: 139 12:18:30 -1468.363209 0.0889 MDMin: 140 12:18:31 -1468.363117 0.1085 MDMin: 141 12:18:32 -1468.363017 0.1759 MDMin: 142 12:18:32 -1468.362955 0.1280 MDMin: 143 12:18:33 -1468.362908 0.0543 MDMin: 144 12:18:34 -1468.362832 0.0675 MDMin: 145 12:18:35 -1468.362744 0.1377 MDMin: 146 12:18:35 -1468.362698 0.1035 MDMin: 147 12:18:36 -1468.362670 0.0367 MDMin: 148 12:18:36 -1468.362610 0.0334 MDMin: 149 12:18:37 -1468.362527 0.0670 MDMin: 150 12:18:38 -1468.362473 0.1523 MDMin: 151 12:18:38 -1468.362459 0.0334 MDMin: 152 12:18:39 -1468.362420 0.0333 MDMin: 153 12:18:39 -1468.362377 0.0728 MDMin: 154 12:18:40 -1468.362358 0.0997 MDMin: 155 12:18:40 -1468.362353 0.0332 MDMin: 156 12:18:41 -1468.362337 0.0331 MDMin: 157 12:18:41 -1468.362326 0.0752 MDMin: 158 12:18:42 -1468.362322 0.0503 MDMin: 159 12:18:43 -1468.362321 0.0330 MDMin: 160 12:18:43 -1468.362321 0.0330 MDMin: 161 12:18:44 -1468.362327 0.0330 MDMin: 162 12:18:44 -1468.362342 0.0904 MDMin: 163 12:18:45 -1468.362348 0.0330 MDMin: 164 12:18:46 -1468.362354 0.0330 MDMin: 165 12:18:46 -1468.362371 0.0330 MDMin: 166 12:18:47 -1468.362400 0.0392 MDMin: 167 12:18:48 -1468.362425 0.0810 MDMin: 168 12:18:48 -1468.362434 0.0330 MDMin: 169 12:18:48 -1468.362458 0.0330 MDMin: 170 12:18:49 -1468.362502 0.0329 MDMin: 171 12:18:49 -1468.362564 0.0489 MDMin: 172 12:18:50 -1468.362597 0.0845 MDMin: 173 12:18:50 -1468.362607 0.0325 MDMin: 174 12:18:51 -1468.362646 0.0325 MDMin: 175 12:18:51 -1468.362680 0.0509 MDMin: 176 12:18:52 -1468.362698 0.0319 MDMin: 177 12:18:52 -1468.362724 0.0317 MDMin: 178 12:18:53 -1468.362765 0.0314 MDMin: 179 12:18:54 -1468.362802 0.0477 MDMin: 180 12:18:55 -1468.362821 0.0309 MDMin: 181 12:18:55 -1468.362847 0.0307 MDMin: 182 12:18:56 -1468.362888 0.0303 MDMin: 183 12:18:56 -1468.362926 0.0429 MDMin: 184 12:18:57 -1468.362947 0.0296 MDMin: 185 12:18:58 -1468.362972 0.0293 MDMin: 186 12:18:58 -1468.363010 0.0289 MDMin: 187 12:18:59 -1468.363050 0.0379 MDMin: 188 12:18:59 -1468.363073 0.0282 MDMin: 189 12:19:00 -1468.363095 0.0279 MDMin: 190 12:19:00 -1468.363131 0.0275 MDMin: 191 12:19:02 -1468.363172 0.0332 MDMin: 192 12:19:02 -1468.363198 0.0267 MDMin: 193 12:19:03 -1468.363217 0.0264 MDMin: 194 12:19:03 -1468.363251 0.0260 MDMin: 195 12:19:04 -1468.363295 0.0283 MDMin: 196 12:19:05 -1468.363261 0.1818 MDMin: 197 12:19:05 -1468.363219 0.1905 MDMin: 198 12:19:06 -1468.363117 0.1908 MDMin: 199 12:19:06 -1468.362952 0.2018 MDMin: 200 12:19:07 -1468.362866 0.2205 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1468.623497 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5054761108024195 Migration Energy: 1.2210271095245844 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:19:10 -2874.930392 3.3984 MDMin: 1 12:19:12 -2875.692380 1.8304 MDMin: 2 12:19:13 -2876.070492 1.0479 MDMin: 3 12:19:13 -2876.140499 0.5710 MDMin: 4 12:19:15 -2876.183462 0.5285 MDMin: 5 12:19:15 -2876.202690 0.3183 MDMin: 6 12:19:16 -2876.218397 0.2292 MDMin: 7 12:19:17 -2876.227727 0.5834 MDMin: 8 12:19:18 -2876.230715 0.1887 MDMin: 9 12:19:18 -2876.233803 0.1855 MDMin: 10 12:19:19 -2876.237435 0.1789 MDMin: 11 12:19:20 -2876.239792 0.1746 MDMin: 12 12:19:20 -2876.240863 0.1717 MDMin: 13 12:19:21 -2876.242418 0.1650 MDMin: 14 12:19:22 -2876.244135 0.1759 MDMin: 15 12:19:23 -2876.244987 0.4479 MDMin: 16 12:19:23 -2876.245447 0.3560 MDMin: 17 12:19:24 -2876.246380 0.1939 MDMin: 18 12:19:25 -2876.247447 0.2509 MDMin: 19 12:19:26 -2876.247771 0.0874 MDMin: 20 12:19:26 -2876.247965 0.0667 MDMin: 21 12:19:27 -2876.248527 0.0563 MDMin: 22 12:19:28 -2876.249310 0.1218 MDMin: 23 12:19:29 -2876.249940 0.2104 MDMin: 24 12:19:29 -2876.250102 0.2449 MDMin: 25 12:19:30 -2876.250192 0.2661 MDMin: 26 12:19:31 -2876.250452 0.3265 MDMin: 27 12:19:32 -2876.250802 0.3929 MDMin: 28 12:19:33 -2876.251132 0.4017 MDMin: 29 12:19:34 -2876.251256 0.3853 MDMin: 30 12:19:34 -2876.251306 0.3758 MDMin: 31 12:19:35 -2876.251462 0.3358 MDMin: 32 12:19:35 -2876.251665 0.2695 MDMin: 33 12:19:36 -2876.251805 0.3467 MDMin: 34 12:19:37 -2876.251865 0.4047 MDMin: 35 12:19:39 -2876.251933 0.4702 MDMin: 36 12:19:39 -2876.252039 0.5377 MDMin: 37 12:19:40 -2876.252146 0.5303 MDMin: 38 12:19:41 -2876.252207 0.4983 MDMin: 39 12:19:42 -2876.252254 0.4673 MDMin: 40 12:19:43 -2876.252341 0.4024 MDMin: 41 12:19:44 -2876.252451 0.3266 MDMin: 42 12:19:45 -2876.252507 0.2965 MDMin: 43 12:19:46 -2876.252541 0.2798 MDMin: 44 12:19:46 -2876.252632 0.2378 MDMin: 45 12:19:47 -2876.252785 0.1786 MDMin: 46 12:19:48 -2876.252956 0.1867 MDMin: 47 12:19:48 -2876.252995 0.1237 MDMin: 48 12:19:50 -2876.253023 0.1185 MDMin: 49 12:19:50 -2876.253109 0.1032 MDMin: 50 12:19:52 -2876.253254 0.0808 MDMin: 51 12:19:52 -2876.253407 0.1097 MDMin: 52 12:19:53 -2876.253444 0.0594 MDMin: 53 12:19:54 -2876.253491 0.0553 MDMin: 54 12:19:55 -2876.253589 0.0476 MDMin: 55 12:19:55 -2876.253724 0.0464 MDMin: 56 12:19:56 -2876.253788 0.0492 MDMin: 57 12:19:57 -2876.253816 0.0453 MDMin: 58 12:19:57 -2876.253909 0.0444 MDMin: 59 12:19:58 -2876.254038 0.0434 MDMin: 60 12:19:59 -2876.254107 0.0429 MDMin: 61 12:20:00 -2876.254135 0.0426 MDMin: 62 12:20:01 -2876.254229 0.0420 MDMin: 63 12:20:02 -2876.254357 0.0412 MDMin: 64 12:20:02 -2876.254427 0.0408 MDMin: 65 12:20:03 -2876.254456 0.0407 MDMin: 66 12:20:04 -2876.254549 0.0402 MDMin: 67 12:20:05 -2876.254685 0.0397 MDMin: 68 12:20:06 -2876.254777 0.0393 MDMin: 69 12:20:07 -2876.254808 0.0392 MDMin: 70 12:20:07 -2876.254902 0.0389 MDMin: 71 12:20:08 -2876.255044 0.0386 MDMin: 72 12:20:09 -2876.255157 0.0445 MDMin: 73 12:20:10 -2876.255191 0.0382 MDMin: 74 12:20:11 -2876.255277 0.0380 MDMin: 75 12:20:12 -2876.255417 0.0378 MDMin: 76 12:20:12 -2876.255582 0.0374 MDMin: 77 12:20:13 -2876.255643 0.0373 MDMin: 78 12:20:14 -2876.255670 0.0372 MDMin: 79 12:20:14 -2876.255759 0.0369 MDMin: 80 12:20:15 -2876.255872 0.0366 MDMin: 81 12:20:16 -2876.255942 0.0363 MDMin: 82 12:20:17 -2876.255978 0.0362 MDMin: 83 12:20:18 -2876.256058 0.0359 MDMin: 84 12:20:19 -2876.256176 0.0353 MDMin: 85 12:20:20 -2876.256131 0.1655 MDMin: 86 12:20:20 -2876.256017 0.1611 MDMin: 87 12:20:21 -2876.255764 0.1445 MDMin: 88 12:20:22 -2876.255423 0.1217 MDMin: 89 12:20:23 -2876.255258 0.1124 MDMin: 90 12:20:24 -2876.255134 0.1051 MDMin: 91 12:20:24 -2876.254847 0.0976 MDMin: 92 12:20:25 -2876.254419 0.1243 MDMin: 93 12:20:26 -2876.254065 0.1489 MDMin: 94 12:20:27 -2876.253937 0.1588 MDMin: 95 12:20:28 -2876.253800 0.1694 MDMin: 96 12:20:29 -2876.253561 0.1869 MDMin: 97 12:20:30 -2876.253295 0.2040 MDMin: 98 12:20:31 -2876.253131 0.2126 MDMin: 99 12:20:32 -2876.253035 0.2164 MDMin: 100 12:20:32 -2876.252902 0.2489 MDMin: 101 12:20:33 -2876.252741 0.3435 MDMin: 102 12:20:34 -2876.252609 0.4569 MDMin: 103 12:20:35 -2876.252522 0.5420 MDMin: 104 12:20:36 -2876.252446 0.5939 MDMin: 105 12:20:37 -2876.252361 0.5951 MDMin: 106 12:20:37 -2876.252279 0.5348 MDMin: 107 12:20:38 -2876.252221 0.4710 MDMin: 108 12:20:38 -2876.252171 0.4126 MDMin: 109 12:20:39 -2876.252113 0.3433 MDMin: 110 12:20:40 -2876.252060 0.2832 MDMin: 111 12:20:41 -2876.252027 0.2480 MDMin: 112 12:20:42 -2876.251998 0.2177 MDMin: 113 12:20:43 -2876.251966 0.1822 MDMin: 114 12:20:43 -2876.251942 0.1531 MDMin: 115 12:20:44 -2876.251931 0.1370 MDMin: 116 12:20:45 -2876.251923 0.1216 MDMin: 117 12:20:46 -2876.251919 0.1027 MDMin: 118 12:20:47 -2876.251923 0.0874 MDMin: 119 12:20:48 -2876.251930 0.0794 MDMin: 120 12:20:49 -2876.251942 0.0707 MDMin: 121 12:20:50 -2876.251966 0.0597 MDMin: 122 12:20:51 -2876.251996 0.0513 MDMin: 123 12:20:51 -2876.252016 0.0472 MDMin: 124 12:20:52 -2876.252049 0.0417 MDMin: 125 12:20:53 -2876.252104 0.0378 MDMin: 126 12:20:54 -2876.252155 0.0374 MDMin: 127 12:20:55 -2876.252183 0.0372 MDMin: 128 12:20:55 -2876.252242 0.0369 MDMin: 129 12:20:56 -2876.252342 0.0363 MDMin: 130 12:20:57 -2876.252433 0.0359 MDMin: 131 12:20:58 -2876.252465 0.0358 MDMin: 132 12:20:59 -2876.252551 0.0354 MDMin: 133 12:21:00 -2876.252701 0.0349 MDMin: 134 12:21:01 -2876.252924 0.0344 MDMin: 135 12:21:01 -2876.253122 0.0387 MDMin: 136 12:21:02 -2876.253160 0.0339 MDMin: 137 12:21:02 -2876.253296 0.0337 MDMin: 138 12:21:03 -2876.253423 0.0336 MDMin: 139 12:21:04 -2876.253483 0.0336 MDMin: 140 12:21:04 -2876.253566 0.0335 MDMin: 141 12:21:05 -2876.253694 0.0334 MDMin: 142 12:21:06 -2876.253828 0.0334 MDMin: 143 12:21:07 -2876.253901 0.0333 MDMin: 144 12:21:07 -2876.253972 0.0333 MDMin: 145 12:21:08 -2876.254087 0.0333 MDMin: 146 12:21:09 -2876.254229 0.0333 MDMin: 147 12:21:09 -2876.254325 0.0332 MDMin: 148 12:21:10 -2876.254384 0.0332 MDMin: 149 12:21:11 -2876.254491 0.0331 MDMin: 150 12:21:12 -2876.254645 0.0331 MDMin: 151 12:21:12 -2876.254772 0.0361 MDMin: 152 12:21:12 -2876.254825 0.0329 MDMin: 153 12:21:13 -2876.254919 0.0328 MDMin: 154 12:21:13 -2876.255059 0.0326 MDMin: 155 12:21:14 -2876.255179 0.0591 MDMin: 156 12:21:15 -2876.255230 0.0322 MDMin: 157 12:21:15 -2876.255309 0.0320 MDMin: 158 12:21:16 -2876.255430 0.0317 MDMin: 159 12:21:17 -2876.255536 0.0529 MDMin: 160 12:21:18 -2876.255587 0.0312 MDMin: 161 12:21:18 -2876.255653 0.0310 MDMin: 162 12:21:19 -2876.255521 0.1669 MDMin: 163 12:21:20 -2876.255437 0.1692 MDMin: 164 12:21:20 -2876.255221 0.1836 MDMin: 165 12:21:21 -2876.254881 0.3337 MDMin: 166 12:21:22 -2876.254742 0.2307 MDMin: 167 12:21:23 -2876.254665 0.1461 MDMin: 168 12:21:23 -2876.254421 0.1409 MDMin: 169 12:21:25 -2876.254052 0.1750 MDMin: 170 12:21:25 -2876.253778 0.3306 MDMin: 171 12:21:26 -2876.253697 0.1058 MDMin: 172 12:21:26 -2876.253529 0.0999 MDMin: 173 12:21:27 -2876.253281 0.1211 MDMin: 174 12:21:28 -2876.253081 0.2218 MDMin: 175 12:21:28 -2876.252999 0.1226 MDMin: 176 12:21:29 -2876.252925 0.0755 MDMin: 177 12:21:31 -2876.252796 0.0904 MDMin: 178 12:21:32 -2876.252653 0.1745 MDMin: 179 12:21:32 -2876.252559 0.2487 MDMin: 180 12:21:33 -2876.252504 0.1461 MDMin: 181 12:21:33 -2876.252437 0.1731 MDMin: 182 12:21:34 -2876.252352 0.2306 MDMin: 183 12:21:35 -2876.252278 0.3405 MDMin: 184 12:21:36 -2876.252228 0.3478 MDMin: 185 12:21:37 -2876.252186 0.3743 MDMin: 186 12:21:37 -2876.252138 0.4245 MDMin: 187 12:21:38 -2876.252092 0.4833 MDMin: 188 12:21:38 -2876.252061 0.4893 MDMin: 189 12:21:39 -2876.252036 0.4558 MDMin: 190 12:21:40 -2876.252010 0.4577 MDMin: 191 12:21:40 -2876.251987 0.4909 MDMin: 192 12:21:41 -2876.251972 0.4657 MDMin: 193 12:21:42 -2876.251962 0.3992 MDMin: 194 12:21:43 -2876.251952 0.3964 MDMin: 195 12:21:43 -2876.251946 0.4560 MDMin: 196 12:21:44 -2876.251945 0.3967 MDMin: 197 12:21:45 -2876.251946 0.3138 MDMin: 198 12:21:45 -2876.251951 0.3180 MDMin: 199 12:21:46 -2876.251961 0.4117 MDMin: 200 12:21:47 -2876.251971 0.3199 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2876.517359 Iterations: 15 Function evaluations: 30 Formation Energy: 1.503033095443243 Migration Energy: 1.2096080344686015 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:21:50 -4975.209001 3.4039 MDMin: 1 12:21:51 -4975.972943 1.8312 MDMin: 2 12:21:52 -4976.350768 1.0622 MDMin: 3 12:21:53 -4976.421095 0.5658 MDMin: 4 12:21:53 -4976.464049 0.5404 MDMin: 5 12:21:53 -4976.483300 0.3074 MDMin: 6 12:21:54 -4976.499152 0.2555 MDMin: 7 12:21:55 -4976.508664 0.5789 MDMin: 8 12:21:55 -4976.511805 0.2176 MDMin: 9 12:21:56 -4976.514827 0.2137 MDMin: 10 12:21:57 -4976.518511 0.2037 MDMin: 11 12:21:57 -4976.521056 0.1935 MDMin: 12 12:21:57 -4976.522199 0.1868 MDMin: 13 12:21:58 -4976.523719 0.1745 MDMin: 14 12:21:59 -4976.525469 0.1545 MDMin: 15 12:22:00 -4976.526500 0.1579 MDMin: 16 12:22:00 -4976.527060 0.1296 MDMin: 17 12:22:01 -4976.528011 0.1115 MDMin: 18 12:22:01 -4976.529145 0.1560 MDMin: 19 12:22:02 -4976.529737 0.4504 MDMin: 20 12:22:03 -4976.530009 0.3864 MDMin: 21 12:22:03 -4976.530564 0.2641 MDMin: 22 12:22:04 -4976.531241 0.2234 MDMin: 23 12:22:04 -4976.531482 0.1145 MDMin: 24 12:22:05 -4976.531617 0.0999 MDMin: 25 12:22:06 -4976.532022 0.0790 MDMin: 26 12:22:06 -4976.532610 0.1596 MDMin: 27 12:22:07 -4976.533069 0.2621 MDMin: 28 12:22:08 -4976.533213 0.3076 MDMin: 29 12:22:09 -4976.533331 0.3480 MDMin: 30 12:22:09 -4976.533584 0.4287 MDMin: 31 12:22:10 -4976.533917 0.4926 MDMin: 32 12:22:11 -4976.534165 0.4771 MDMin: 33 12:22:12 -4976.534262 0.4565 MDMin: 34 12:22:12 -4976.534387 0.4210 MDMin: 35 12:22:13 -4976.534601 0.3477 MDMin: 36 12:22:13 -4976.534803 0.2800 MDMin: 37 12:22:14 -4976.534897 0.2527 MDMin: 38 12:22:14 -4976.535002 0.2244 MDMin: 39 12:22:15 -4976.535180 0.1809 MDMin: 40 12:22:15 -4976.535373 0.2339 MDMin: 41 12:22:16 -4976.535498 0.2874 MDMin: 42 12:22:17 -4976.535593 0.3345 MDMin: 43 12:22:18 -4976.535730 0.3986 MDMin: 44 12:22:18 -4976.535895 0.4506 MDMin: 45 12:22:19 -4976.536024 0.4592 MDMin: 46 12:22:20 -4976.536114 0.4501 MDMin: 47 12:22:20 -4976.536233 0.4249 MDMin: 48 12:22:21 -4976.536385 0.3824 MDMin: 49 12:22:22 -4976.536503 0.3502 MDMin: 50 12:22:22 -4976.536587 0.3288 MDMin: 51 12:22:23 -4976.536716 0.2973 MDMin: 52 12:22:24 -4976.536882 0.2608 MDMin: 53 12:22:24 -4976.536996 0.2394 MDMin: 54 12:22:25 -4976.537075 0.2258 MDMin: 55 12:22:25 -4976.537219 0.2025 MDMin: 56 12:22:26 -4976.537414 0.1744 MDMin: 57 12:22:27 -4976.537535 0.1597 MDMin: 58 12:22:28 -4976.537604 0.1521 MDMin: 59 12:22:29 -4976.537767 0.1347 MDMin: 60 12:22:29 -4976.538035 0.1097 MDMin: 61 12:22:30 -4976.538257 0.0966 MDMin: 62 12:22:31 -4976.538319 0.0891 MDMin: 63 12:22:31 -4976.538498 0.0784 MDMin: 64 12:22:32 -4976.538796 0.0628 MDMin: 65 12:22:33 -4976.539152 0.0792 MDMin: 66 12:22:33 -4976.539246 0.0454 MDMin: 67 12:22:34 -4976.539301 0.0445 MDMin: 68 12:22:35 -4976.539479 0.0438 MDMin: 69 12:22:36 -4976.539750 0.0428 MDMin: 70 12:22:36 -4976.539949 0.0538 MDMin: 71 12:22:37 -4976.540011 0.0419 MDMin: 72 12:22:38 -4976.540198 0.0413 MDMin: 73 12:22:38 -4976.540481 0.0404 MDMin: 74 12:22:38 -4976.540698 0.0633 MDMin: 75 12:22:39 -4976.540762 0.0397 MDMin: 76 12:22:40 -4976.540953 0.0392 MDMin: 77 12:22:40 -4976.541238 0.0386 MDMin: 78 12:22:41 -4976.541456 0.0588 MDMin: 79 12:22:42 -4976.541520 0.0381 MDMin: 80 12:22:43 -4976.541704 0.0378 MDMin: 81 12:22:43 -4976.541974 0.0374 MDMin: 82 12:22:44 -4976.542184 0.0462 MDMin: 83 12:22:45 -4976.542253 0.0371 MDMin: 84 12:22:45 -4976.542422 0.0369 MDMin: 85 12:22:46 -4976.542667 0.0367 MDMin: 86 12:22:47 -4976.542865 0.0365 MDMin: 87 12:22:48 -4976.542941 0.0364 MDMin: 88 12:22:48 -4976.543100 0.0363 MDMin: 89 12:22:49 -4976.543346 0.0360 MDMin: 90 12:22:49 -4976.543573 0.0358 MDMin: 91 12:22:50 -4976.543645 0.0357 MDMin: 92 12:22:50 -4976.543736 0.0356 MDMin: 93 12:22:51 -4976.543895 0.0353 MDMin: 94 12:22:51 -4976.542982 0.1604 MDMin: 95 12:22:52 -4976.542799 0.1504 MDMin: 96 12:22:52 -4976.542444 0.1253 MDMin: 97 12:22:53 -4976.542057 0.1012 MDMin: 98 12:22:54 -4976.541874 0.0921 MDMin: 99 12:22:54 -4976.541645 0.0861 MDMin: 100 12:22:55 -4976.541246 0.0784 MDMin: 101 12:22:56 -4976.540838 0.1445 MDMin: 102 12:22:56 -4976.540624 0.0962 MDMin: 103 12:22:57 -4976.540430 0.0962 MDMin: 104 12:22:58 -4976.540093 0.1047 MDMin: 105 12:22:58 -4976.539710 0.1866 MDMin: 106 12:22:59 -4976.539473 0.1931 MDMin: 107 12:22:59 -4976.539308 0.1272 MDMin: 108 12:23:00 -4976.539055 0.1349 MDMin: 109 12:23:00 -4976.538746 0.2248 MDMin: 110 12:23:01 -4976.538510 0.3067 MDMin: 111 12:23:02 -4976.538346 0.2463 MDMin: 112 12:23:03 -4976.538164 0.3034 MDMin: 113 12:23:03 -4976.537944 0.3914 MDMin: 114 12:23:04 -4976.537742 0.4878 MDMin: 115 12:23:04 -4976.537584 0.5570 MDMin: 116 12:23:05 -4976.537443 0.5923 MDMin: 117 12:23:05 -4976.537292 0.5851 MDMin: 118 12:23:06 -4976.537145 0.5355 MDMin: 119 12:23:07 -4976.537026 0.4781 MDMin: 120 12:23:07 -4976.536918 0.4217 MDMin: 121 12:23:08 -4976.536797 0.3589 MDMin: 122 12:23:09 -4976.536681 0.3731 MDMin: 123 12:23:10 -4976.536592 0.2732 MDMin: 124 12:23:10 -4976.536507 0.2323 MDMin: 125 12:23:11 -4976.536410 0.2412 MDMin: 126 12:23:11 -4976.536323 0.2707 MDMin: 127 12:23:12 -4976.536261 0.1771 MDMin: 128 12:23:13 -4976.536196 0.1422 MDMin: 129 12:23:13 -4976.536120 0.1812 MDMin: 130 12:23:14 -4976.536055 0.1997 MDMin: 131 12:23:15 -4976.536010 0.1108 MDMin: 132 12:23:15 -4976.535961 0.0983 MDMin: 133 12:23:16 -4976.535903 0.1393 MDMin: 134 12:23:16 -4976.535861 0.1439 MDMin: 135 12:23:17 -4976.535834 0.0632 MDMin: 136 12:23:18 -4976.535799 0.0667 MDMin: 137 12:23:18 -4976.535762 0.1109 MDMin: 138 12:23:18 -4976.535739 0.1055 MDMin: 139 12:23:19 -4976.535727 0.0363 MDMin: 140 12:23:20 -4976.535709 0.0406 MDMin: 141 12:23:20 -4976.535693 0.0876 MDMin: 142 12:23:21 -4976.535687 0.0954 MDMin: 143 12:23:21 -4976.535686 0.0352 MDMin: 144 12:23:22 -4976.535687 0.0349 MDMin: 145 12:23:22 -4976.535701 0.0350 MDMin: 146 12:23:23 -4976.535729 0.1160 MDMin: 147 12:23:23 -4976.535740 0.0357 MDMin: 148 12:23:24 -4976.535751 0.0336 MDMin: 149 12:23:24 -4976.535779 0.0333 MDMin: 150 12:23:25 -4976.535833 0.0330 MDMin: 151 12:23:26 -4976.535904 0.0950 MDMin: 152 12:23:26 -4976.535929 0.0491 MDMin: 153 12:23:27 -4976.535942 0.0325 MDMin: 154 12:23:27 -4976.535988 0.0324 MDMin: 155 12:23:28 -4976.536061 0.0418 MDMin: 156 12:23:29 -4976.536122 0.0861 MDMin: 157 12:23:29 -4976.536144 0.0321 MDMin: 158 12:23:30 -4976.536194 0.0321 MDMin: 159 12:23:30 -4976.536279 0.0320 MDMin: 160 12:23:31 -4976.536378 0.0752 MDMin: 161 12:23:31 -4976.536414 0.0418 MDMin: 162 12:23:31 -4976.536435 0.0320 MDMin: 163 12:23:32 -4976.536497 0.0319 MDMin: 164 12:23:32 -4976.536596 0.0319 MDMin: 165 12:23:33 -4976.536702 0.0775 MDMin: 166 12:23:34 -4976.536736 0.0318 MDMin: 167 12:23:34 -4976.536762 0.0317 MDMin: 168 12:23:35 -4976.536827 0.0316 MDMin: 169 12:23:35 -4976.536934 0.0314 MDMin: 170 12:23:36 -4976.537076 0.0425 MDMin: 171 12:23:36 -4976.537153 0.0895 MDMin: 172 12:23:37 -4976.537173 0.0307 MDMin: 173 12:23:37 -4976.537250 0.0384 MDMin: 174 12:23:38 -4976.537300 0.0419 MDMin: 175 12:23:38 -4976.537329 0.0300 MDMin: 176 12:23:39 -4976.537386 0.0297 MDMin: 177 12:23:39 -4976.537472 0.0292 MDMin: 178 12:23:40 -4976.537543 0.0552 MDMin: 179 12:23:40 -4976.537500 0.1832 MDMin: 180 12:23:41 -4976.537450 0.1879 MDMin: 181 12:23:41 -4976.537304 0.1803 MDMin: 182 12:23:42 -4976.536998 0.1548 MDMin: 183 12:23:42 -4976.536623 0.2192 MDMin: 184 12:23:43 -4976.536555 0.1242 MDMin: 185 12:23:43 -4976.536478 0.1186 MDMin: 186 12:23:44 -4976.536321 0.1059 MDMin: 187 12:23:44 -4976.536114 0.0864 MDMin: 188 12:23:44 -4976.535963 0.1266 MDMin: 189 12:23:45 -4976.535934 0.0678 MDMin: 190 12:23:45 -4976.535866 0.0604 MDMin: 191 12:23:46 -4976.535767 0.0498 MDMin: 192 12:23:46 -4976.535660 0.0793 MDMin: 193 12:23:46 -4976.535595 0.0971 MDMin: 194 12:23:47 -4976.535610 0.0806 MDMin: 195 12:23:47 -4976.535576 0.0956 MDMin: 196 12:23:47 -4976.535498 0.1205 MDMin: 197 12:23:48 -4976.535260 0.1856 MDMin: 198 12:23:48 -4976.535237 0.2333 MDMin: 199 12:23:49 -4976.535456 0.2349 MDMin: 200 12:23:49 -4976.535470 0.2834 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4976.804924 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5021049997021692 Migration Energy: 1.2029719002139245 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.2210271095245844, 1.5054761108024195] [5, 1.2096080344686015, 1.503033095443243] [6, 1.2029719002139245, 1.5021049997021692] [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: [1.2210271095245844, 1.2096080344686015] Fitting Results: (array([1.19762737, 1.49758361]), 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: [1.2096080344686015, 1.2029719002139245] Fitting Results: (array([1.19385633, 1.96896291]), 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: [1.2210271095245844, 1.2096080344686015, 1.2029719002139245] Fitting Results: (array([1.19596882, 1.6174544 ]), array([7.70749307e-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: [1.5054761108024195, 1.503033095443243] Fitting Results: (array([1.50046993, 0.32039546]), 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: [1.503033095443243, 1.5021049997021692] Fitting Results: (array([1.50083014, 0.27536907]), 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: [1.5054761108024195, 1.503033095443243, 1.5021049997021692] Fitting Results: (array([1.50062836, 0.30894534]), array([7.03244606e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.193856331182775, 0.002112491918744297] Vacancy Formation Energy: [1.50083014291498, 0.00020178630577127876] 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" 1.193856331182775 "source-unit" "eV" "source-std-uncert-value" 0.002112491918744297 } "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" 3.917371571063995 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371571063995 "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" 1.50083014291498 "source-unit" "eV" "source-std-uncert-value" 0.00020178630577127876 } "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" 3.917371571063995 "source-unit" "angstrom" } "host-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "host-c" { "source-value" 3.917371571063995 "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" -23.080000003099244 "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" 3.917371571063995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.917371571063995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.917371571063995 "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" ] } } ]