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_JeongLee_2020_PtC__MO_716623333967_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 12:16:52 -1467.050079 3.3935 MDMin: 1 12:16:53 -1467.810250 1.8312 MDMin: 2 12:16:54 -1468.188698 1.0435 MDMin: 3 12:16:54 -1468.258170 0.5708 MDMin: 4 12:16:55 -1468.300727 0.5259 MDMin: 5 12:16:56 -1468.319458 0.3190 MDMin: 6 12:16:56 -1468.334642 0.2285 MDMin: 7 12:16:57 -1468.343461 0.5614 MDMin: 8 12:16:58 -1468.346250 0.1875 MDMin: 9 12:16:58 -1468.349107 0.1845 MDMin: 10 12:16:59 -1468.352320 0.1781 MDMin: 11 12:17:00 -1468.354260 0.1744 MDMin: 12 12:17:00 -1468.355149 0.1717 MDMin: 13 12:17:01 -1468.356522 0.1648 MDMin: 14 12:17:02 -1468.358005 0.1586 MDMin: 15 12:17:02 -1468.358685 0.1478 MDMin: 16 12:17:03 -1468.359004 0.1352 MDMin: 17 12:17:04 -1468.359668 0.4643 MDMin: 18 12:17:04 -1468.360074 0.3121 MDMin: 19 12:17:04 -1468.360692 0.1291 MDMin: 20 12:17:05 -1468.361032 0.2741 MDMin: 21 12:17:05 -1468.361112 0.0592 MDMin: 22 12:17:05 -1468.361407 0.0827 MDMin: 23 12:17:05 -1468.361576 0.1266 MDMin: 24 12:17:05 -1468.361638 0.1362 MDMin: 25 12:17:06 -1468.361759 0.1854 MDMin: 26 12:17:07 -1468.361917 0.2685 MDMin: 27 12:17:07 -1468.362039 0.3459 MDMin: 28 12:17:08 -1468.362094 0.3792 MDMin: 29 12:17:09 -1468.362134 0.3997 MDMin: 30 12:17:10 -1468.362209 0.4201 MDMin: 31 12:17:10 -1468.362302 0.4097 MDMin: 32 12:17:11 -1468.362359 0.3869 MDMin: 33 12:17:11 -1468.362390 0.3709 MDMin: 34 12:17:12 -1468.362456 0.3312 MDMin: 35 12:17:13 -1468.362554 0.2672 MDMin: 36 12:17:13 -1468.362623 0.2279 MDMin: 37 12:17:15 -1468.362656 0.2111 MDMin: 38 12:17:15 -1468.362714 0.2421 MDMin: 39 12:17:16 -1468.362801 0.3355 MDMin: 40 12:17:17 -1468.362883 0.4349 MDMin: 41 12:17:17 -1468.362934 0.4881 MDMin: 42 12:17:18 -1468.362980 0.5164 MDMin: 43 12:17:19 -1468.363049 0.5189 MDMin: 44 12:17:20 -1468.363128 0.4788 MDMin: 45 12:17:21 -1468.363181 0.4432 MDMin: 46 12:17:21 -1468.363225 0.4125 MDMin: 47 12:17:22 -1468.363301 0.3611 MDMin: 48 12:17:23 -1468.363391 0.3074 MDMin: 49 12:17:23 -1468.363445 0.2814 MDMin: 50 12:17:24 -1468.363489 0.2622 MDMin: 51 12:17:25 -1468.363576 0.2273 MDMin: 52 12:17:26 -1468.363692 0.1885 MDMin: 53 12:17:27 -1468.363754 0.1717 MDMin: 54 12:17:28 -1468.363791 0.1629 MDMin: 55 12:17:28 -1468.363892 0.1400 MDMin: 56 12:17:29 -1468.364071 0.1065 MDMin: 57 12:17:30 -1468.364322 0.0721 MDMin: 58 12:17:31 -1468.364397 0.0655 MDMin: 59 12:17:31 -1468.364432 0.0627 MDMin: 60 12:17:32 -1468.364557 0.0532 MDMin: 61 12:17:33 -1468.364704 0.0451 MDMin: 62 12:17:34 -1468.364760 0.0447 MDMin: 63 12:17:34 -1468.364803 0.0444 MDMin: 64 12:17:35 -1468.364916 0.0436 MDMin: 65 12:17:36 -1468.365109 0.0424 MDMin: 66 12:17:36 -1468.365337 0.0515 MDMin: 67 12:17:37 -1468.365393 0.0409 MDMin: 68 12:17:38 -1468.365429 0.0407 MDMin: 69 12:17:38 -1468.365543 0.0403 MDMin: 70 12:17:40 -1468.365726 0.0396 MDMin: 71 12:17:40 -1468.365896 0.0416 MDMin: 72 12:17:41 -1468.365944 0.0389 MDMin: 73 12:17:41 -1468.366002 0.0388 MDMin: 74 12:17:42 -1468.366123 0.0385 MDMin: 75 12:17:43 -1468.366284 0.0382 MDMin: 76 12:17:44 -1468.366369 0.0381 MDMin: 77 12:17:44 -1468.366406 0.0380 MDMin: 78 12:17:45 -1468.366522 0.0379 MDMin: 79 12:17:46 -1468.366704 0.0376 MDMin: 80 12:17:46 -1468.366870 0.0375 MDMin: 81 12:17:47 -1468.366918 0.0374 MDMin: 82 12:17:47 -1468.366969 0.0373 MDMin: 83 12:17:48 -1468.367083 0.0372 MDMin: 84 12:17:49 -1468.367249 0.0370 MDMin: 85 12:17:49 -1468.367359 0.0368 MDMin: 86 12:17:50 -1468.367397 0.0367 MDMin: 87 12:17:51 -1468.367503 0.0365 MDMin: 88 12:17:51 -1468.367679 0.0361 MDMin: 89 12:17:52 -1468.367924 0.0353 MDMin: 90 12:17:53 -1468.367729 0.1624 MDMin: 91 12:17:55 -1468.367592 0.1558 MDMin: 92 12:17:55 -1468.367329 0.1381 MDMin: 93 12:17:57 -1468.367035 0.1196 MDMin: 94 12:17:58 -1468.366870 0.1104 MDMin: 95 12:17:58 -1468.366662 0.0985 MDMin: 96 12:18:00 -1468.366336 0.0871 MDMin: 97 12:18:01 -1468.366024 0.0984 MDMin: 98 12:18:02 -1468.365843 0.1063 MDMin: 99 12:18:02 -1468.365655 0.1148 MDMin: 100 12:18:03 -1468.365378 0.1275 MDMin: 101 12:18:04 -1468.365102 0.1407 MDMin: 102 12:18:05 -1468.364923 0.1498 MDMin: 103 12:18:05 -1468.364772 0.1576 MDMin: 104 12:18:06 -1468.364571 0.1675 MDMin: 105 12:18:07 -1468.364358 0.2157 MDMin: 106 12:18:07 -1468.364199 0.2479 MDMin: 107 12:18:08 -1468.364071 0.2392 MDMin: 108 12:18:09 -1468.363929 0.2991 MDMin: 109 12:18:10 -1468.363776 0.3844 MDMin: 110 12:18:10 -1468.363644 0.4742 MDMin: 111 12:18:10 -1468.363536 0.5450 MDMin: 112 12:18:10 -1468.363430 0.5866 MDMin: 113 12:18:11 -1468.363321 0.5829 MDMin: 114 12:18:12 -1468.363220 0.5382 MDMin: 115 12:18:12 -1468.363135 0.4825 MDMin: 116 12:18:13 -1468.363052 0.4224 MDMin: 117 12:18:14 -1468.362963 0.3818 MDMin: 118 12:18:15 -1468.362883 0.3735 MDMin: 119 12:18:16 -1468.362817 0.2775 MDMin: 120 12:18:16 -1468.362750 0.2472 MDMin: 121 12:18:17 -1468.362680 0.2797 MDMin: 122 12:18:18 -1468.362621 0.2653 MDMin: 123 12:18:18 -1468.362574 0.1862 MDMin: 124 12:18:20 -1468.362525 0.1780 MDMin: 125 12:18:21 -1468.362475 0.2133 MDMin: 126 12:18:22 -1468.362438 0.1891 MDMin: 127 12:18:23 -1468.362408 0.1224 MDMin: 128 12:18:24 -1468.362377 0.1276 MDMin: 129 12:18:25 -1468.362347 0.1629 MDMin: 130 12:18:26 -1468.362328 0.1280 MDMin: 131 12:18:27 -1468.362314 0.0755 MDMin: 132 12:18:28 -1468.362300 0.0890 MDMin: 133 12:18:29 -1468.362290 0.1247 MDMin: 134 12:18:30 -1468.362286 0.0830 MDMin: 135 12:18:30 -1468.362285 0.0455 MDMin: 136 12:18:31 -1468.362288 0.0612 MDMin: 137 12:18:32 -1468.362298 0.0970 MDMin: 138 12:18:32 -1468.362306 0.0580 MDMin: 139 12:18:32 -1468.362316 0.0356 MDMin: 140 12:18:33 -1468.362336 0.0418 MDMin: 141 12:18:34 -1468.362366 0.0768 MDMin: 142 12:18:34 -1468.362386 0.0523 MDMin: 143 12:18:35 -1468.362403 0.0349 MDMin: 144 12:18:35 -1468.362438 0.0347 MDMin: 145 12:18:36 -1468.362491 0.0604 MDMin: 146 12:18:36 -1468.362527 0.0656 MDMin: 147 12:18:36 -1468.362548 0.0343 MDMin: 148 12:18:37 -1468.362596 0.0341 MDMin: 149 12:18:37 -1468.362680 0.0339 MDMin: 150 12:18:38 -1468.362766 0.0923 MDMin: 151 12:18:39 -1468.362795 0.0337 MDMin: 152 12:18:39 -1468.362833 0.0337 MDMin: 153 12:18:40 -1468.362905 0.0336 MDMin: 154 12:18:41 -1468.362996 0.0601 MDMin: 155 12:18:42 -1468.363045 0.0510 MDMin: 156 12:18:43 -1468.363073 0.0335 MDMin: 157 12:18:44 -1468.363144 0.0334 MDMin: 158 12:18:45 -1468.363263 0.0334 MDMin: 159 12:18:46 -1468.363413 0.0652 MDMin: 160 12:18:47 -1468.363473 0.0692 MDMin: 161 12:18:48 -1468.363497 0.0332 MDMin: 162 12:18:48 -1468.363581 0.0331 MDMin: 163 12:18:48 -1468.363680 0.0531 MDMin: 164 12:18:49 -1468.363733 0.0424 MDMin: 165 12:18:50 -1468.363766 0.0329 MDMin: 166 12:18:50 -1468.363842 0.0327 MDMin: 167 12:18:51 -1468.363961 0.0324 MDMin: 168 12:18:52 -1468.364073 0.0722 MDMin: 169 12:18:53 -1468.364108 0.0320 MDMin: 170 12:18:54 -1468.364157 0.0318 MDMin: 171 12:18:54 -1468.364243 0.0315 MDMin: 172 12:18:54 -1468.364343 0.0482 MDMin: 173 12:18:55 -1468.364392 0.0349 MDMin: 174 12:18:56 -1468.364424 0.0306 MDMin: 175 12:18:56 -1468.364498 0.0302 MDMin: 176 12:18:57 -1468.364613 0.0296 MDMin: 177 12:18:57 -1468.364730 0.0611 MDMin: 178 12:18:58 -1468.364765 0.0286 MDMin: 179 12:18:59 -1468.364797 0.0284 MDMin: 180 12:19:00 -1468.364869 0.0279 MDMin: 181 12:19:01 -1468.364476 0.1703 MDMin: 182 12:19:02 -1468.364409 0.1772 MDMin: 183 12:19:02 -1468.364236 0.1737 MDMin: 184 12:19:03 -1468.363932 0.1590 MDMin: 185 12:19:03 -1468.363760 0.1964 MDMin: 186 12:19:04 -1468.363710 0.1446 MDMin: 187 12:19:05 -1468.363525 0.1327 MDMin: 188 12:19:06 -1468.363391 0.1240 MDMin: 189 12:19:07 -1468.363330 0.1164 MDMin: 190 12:19:08 -1468.363210 0.1064 MDMin: 191 12:19:08 -1468.363036 0.0967 MDMin: 192 12:19:08 -1468.362898 0.1140 MDMin: 193 12:19:09 -1468.362845 0.0824 MDMin: 194 12:19:09 -1468.362773 0.0774 MDMin: 195 12:19:10 -1468.362673 0.1008 MDMin: 196 12:19:11 -1468.362584 0.1787 MDMin: 197 12:19:12 -1468.362537 0.1647 MDMin: 198 12:19:12 -1468.362501 0.1077 MDMin: 199 12:19:13 -1468.362454 0.1385 MDMin: 200 12:19:14 -1468.362406 0.2334 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1468.620704 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5054761103833698 Migration Energy: 1.223819678998325 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:19:18 -2874.930392 3.3984 MDMin: 1 12:19:18 -2875.692380 1.8304 MDMin: 2 12:19:19 -2876.070492 1.0590 MDMin: 3 12:19:20 -2876.140499 0.5662 MDMin: 4 12:19:21 -2876.183460 0.5385 MDMin: 5 12:19:21 -2876.202685 0.3075 MDMin: 6 12:19:23 -2876.218387 0.2548 MDMin: 7 12:19:24 -2876.227736 0.5850 MDMin: 8 12:19:25 -2876.230746 0.2173 MDMin: 9 12:19:25 -2876.233788 0.2133 MDMin: 10 12:19:26 -2876.237409 0.2032 MDMin: 11 12:19:26 -2876.239811 0.1934 MDMin: 12 12:19:27 -2876.240892 0.1868 MDMin: 13 12:19:28 -2876.242410 0.1740 MDMin: 14 12:19:29 -2876.244099 0.1746 MDMin: 15 12:19:30 -2876.245013 0.1616 MDMin: 16 12:19:31 -2876.245510 0.1297 MDMin: 17 12:19:32 -2876.246428 0.1106 MDMin: 18 12:19:33 -2876.247522 0.1550 MDMin: 19 12:19:34 -2876.248048 0.1519 MDMin: 20 12:19:35 -2876.248267 0.4460 MDMin: 21 12:19:35 -2876.248611 0.3451 MDMin: 22 12:19:36 -2876.249218 0.1883 MDMin: 23 12:19:37 -2876.250048 0.0693 MDMin: 24 12:19:39 -2876.250546 0.1730 MDMin: 25 12:19:39 -2876.250614 0.1768 MDMin: 26 12:19:40 -2876.250867 0.2718 MDMin: 27 12:19:40 -2876.251063 0.3637 MDMin: 28 12:19:42 -2876.251169 0.4193 MDMin: 29 12:19:43 -2876.251262 0.4600 MDMin: 30 12:19:44 -2876.251394 0.4918 MDMin: 31 12:19:44 -2876.251538 0.4817 MDMin: 32 12:19:46 -2876.251635 0.4510 MDMin: 33 12:19:47 -2876.251710 0.4194 MDMin: 34 12:19:48 -2876.251827 0.3624 MDMin: 35 12:19:49 -2876.251970 0.2934 MDMin: 36 12:19:49 -2876.252063 0.2553 MDMin: 37 12:19:50 -2876.252133 0.2297 MDMin: 38 12:19:51 -2876.252255 0.1895 MDMin: 39 12:19:52 -2876.252414 0.1926 MDMin: 40 12:19:52 -2876.252535 0.2466 MDMin: 41 12:19:53 -2876.252618 0.2925 MDMin: 42 12:19:54 -2876.252724 0.3547 MDMin: 43 12:19:55 -2876.252862 0.4254 MDMin: 44 12:19:56 -2876.252992 0.4605 MDMin: 45 12:19:56 -2876.253085 0.4622 MDMin: 46 12:19:57 -2876.253181 0.4482 MDMin: 47 12:19:57 -2876.253310 0.4143 MDMin: 48 12:19:58 -2876.253439 0.3758 MDMin: 49 12:19:59 -2876.253533 0.3496 MDMin: 50 12:19:59 -2876.253635 0.3226 MDMin: 51 12:20:00 -2876.253775 0.2880 MDMin: 52 12:20:01 -2876.253912 0.2584 MDMin: 53 12:20:02 -2876.254008 0.2402 MDMin: 54 12:20:02 -2876.254119 0.2208 MDMin: 55 12:20:03 -2876.254272 0.1963 MDMin: 56 12:20:03 -2876.254416 0.1762 MDMin: 57 12:20:04 -2876.254514 0.1641 MDMin: 58 12:20:05 -2876.254635 0.1502 MDMin: 59 12:20:06 -2876.254801 0.1328 MDMin: 60 12:20:07 -2876.254948 0.1194 MDMin: 61 12:20:08 -2876.255044 0.1115 MDMin: 62 12:20:09 -2876.255177 0.1015 MDMin: 63 12:20:10 -2876.255359 0.0891 MDMin: 64 12:20:10 -2876.255504 0.0805 MDMin: 65 12:20:11 -2876.255595 0.0756 MDMin: 66 12:20:11 -2876.255743 0.0683 MDMin: 67 12:20:13 -2876.255949 0.0592 MDMin: 68 12:20:14 -2876.256091 0.0538 MDMin: 69 12:20:14 -2876.256171 0.0511 MDMin: 70 12:20:15 -2876.256342 0.0456 MDMin: 71 12:20:16 -2876.256603 0.0436 MDMin: 72 12:20:16 -2876.256777 0.0469 MDMin: 73 12:20:17 -2876.256842 0.0427 MDMin: 74 12:20:18 -2876.257043 0.0419 MDMin: 75 12:20:19 -2876.257369 0.0409 MDMin: 76 12:20:20 -2876.257682 0.0471 MDMin: 77 12:20:21 -2876.257760 0.0398 MDMin: 78 12:20:22 -2876.257881 0.0395 MDMin: 79 12:20:23 -2876.258104 0.0389 MDMin: 80 12:20:23 -2876.258347 0.0747 MDMin: 81 12:20:24 -2876.258446 0.0479 MDMin: 82 12:20:25 -2876.258516 0.0381 MDMin: 83 12:20:26 -2876.258699 0.0378 MDMin: 84 12:20:26 -2876.258990 0.0665 MDMin: 85 12:20:27 -2876.259203 0.1715 MDMin: 86 12:20:28 -2876.259271 0.0370 MDMin: 87 12:20:29 -2876.259373 0.0369 MDMin: 88 12:20:29 -2876.259571 0.0443 MDMin: 89 12:20:30 -2876.259781 0.1139 MDMin: 90 12:20:30 -2876.259871 0.0636 MDMin: 91 12:20:32 -2876.259931 0.0364 MDMin: 92 12:20:33 -2876.260105 0.0363 MDMin: 93 12:20:33 -2876.260395 0.0361 MDMin: 94 12:20:34 -2876.260761 0.1005 MDMin: 95 12:20:35 -2876.260887 0.1265 MDMin: 96 12:20:36 -2876.260943 0.0357 MDMin: 97 12:20:38 -2876.261110 0.0355 MDMin: 98 12:20:39 -2876.261126 0.1567 MDMin: 99 12:20:39 -2876.260842 0.1423 MDMin: 100 12:20:40 -2876.260273 0.1055 MDMin: 101 12:20:41 -2876.259359 0.0868 MDMin: 102 12:20:42 -2876.258633 0.2641 MDMin: 103 12:20:43 -2876.258457 0.0760 MDMin: 104 12:20:43 -2876.258113 0.0818 MDMin: 105 12:20:44 -2876.257608 0.0913 MDMin: 106 12:20:44 -2876.257189 0.1817 MDMin: 107 12:20:45 -2876.256969 0.1131 MDMin: 108 12:20:46 -2876.256744 0.1075 MDMin: 109 12:20:47 -2876.256411 0.1300 MDMin: 110 12:20:48 -2876.256075 0.2286 MDMin: 111 12:20:49 -2876.255844 0.2252 MDMin: 112 12:20:50 -2876.255651 0.2040 MDMin: 113 12:20:50 -2876.255409 0.2540 MDMin: 114 12:20:51 -2876.255144 0.3290 MDMin: 115 12:20:51 -2876.254922 0.4109 MDMin: 116 12:20:52 -2876.254741 0.4852 MDMin: 117 12:20:53 -2876.254559 0.5507 MDMin: 118 12:20:54 -2876.254365 0.5844 MDMin: 119 12:20:55 -2876.254190 0.5678 MDMin: 120 12:20:55 -2876.254047 0.5255 MDMin: 121 12:20:56 -2876.253908 0.4697 MDMin: 122 12:20:57 -2876.253755 0.4027 MDMin: 123 12:20:58 -2876.253616 0.3916 MDMin: 124 12:20:59 -2876.253503 0.3017 MDMin: 125 12:20:59 -2876.253386 0.2608 MDMin: 126 12:21:00 -2876.253257 0.2831 MDMin: 127 12:21:01 -2876.253148 0.2739 MDMin: 128 12:21:01 -2876.253062 0.1790 MDMin: 129 12:21:02 -2876.252966 0.1712 MDMin: 130 12:21:03 -2876.252864 0.2172 MDMin: 131 12:21:04 -2876.252783 0.1963 MDMin: 132 12:21:04 -2876.252719 0.1157 MDMin: 133 12:21:05 -2876.252639 0.1231 MDMin: 134 12:21:06 -2876.252553 0.1707 MDMin: 135 12:21:06 -2876.252493 0.1381 MDMin: 136 12:21:07 -2876.252446 0.0709 MDMin: 137 12:21:07 -2876.252382 0.0857 MDMin: 138 12:21:08 -2876.252314 0.1357 MDMin: 139 12:21:09 -2876.252273 0.0984 MDMin: 140 12:21:09 -2876.252242 0.0405 MDMin: 141 12:21:10 -2876.252194 0.0552 MDMin: 142 12:21:11 -2876.252143 0.1072 MDMin: 143 12:21:12 -2876.252117 0.0828 MDMin: 144 12:21:12 -2876.252101 0.0348 MDMin: 145 12:21:13 -2876.252071 0.0346 MDMin: 146 12:21:13 -2876.252038 0.0695 MDMin: 147 12:21:14 -2876.252022 0.1085 MDMin: 148 12:21:15 -2876.252018 0.0339 MDMin: 149 12:21:16 -2876.252009 0.0337 MDMin: 150 12:21:17 -2876.252005 0.0333 MDMin: 151 12:21:17 -2876.252017 0.1123 MDMin: 152 12:21:18 -2876.252024 0.0570 MDMin: 153 12:21:19 -2876.252028 0.0329 MDMin: 154 12:21:20 -2876.252044 0.0328 MDMin: 155 12:21:21 -2876.252074 0.0480 MDMin: 156 12:21:21 -2876.252101 0.0930 MDMin: 157 12:21:22 -2876.252111 0.0325 MDMin: 158 12:21:23 -2876.252139 0.0325 MDMin: 159 12:21:23 -2876.252190 0.0324 MDMin: 160 12:21:24 -2876.252268 0.0331 MDMin: 161 12:21:25 -2876.252325 0.0815 MDMin: 162 12:21:25 -2876.252338 0.0324 MDMin: 163 12:21:26 -2876.252389 0.0380 MDMin: 164 12:21:27 -2876.252421 0.0323 MDMin: 165 12:21:27 -2876.252444 0.0323 MDMin: 166 12:21:28 -2876.252487 0.0323 MDMin: 167 12:21:28 -2876.252549 0.0335 MDMin: 168 12:21:29 -2876.252595 0.0509 MDMin: 169 12:21:30 -2876.252616 0.0320 MDMin: 170 12:21:30 -2876.252660 0.0319 MDMin: 171 12:21:31 -2876.252730 0.0317 MDMin: 172 12:21:32 -2876.252795 0.0678 MDMin: 173 12:21:33 -2876.252818 0.0313 MDMin: 174 12:21:33 -2876.252852 0.0311 MDMin: 175 12:21:34 -2876.252910 0.0308 MDMin: 176 12:21:35 -2876.252971 0.0507 MDMin: 177 12:21:36 -2876.253001 0.0302 MDMin: 178 12:21:37 -2876.253026 0.0301 MDMin: 179 12:21:38 -2876.253075 0.0297 MDMin: 180 12:21:39 -2876.253142 0.0349 MDMin: 181 12:21:39 -2876.253187 0.0484 MDMin: 182 12:21:40 -2876.253207 0.0287 MDMin: 183 12:21:40 -2876.253254 0.0283 MDMin: 184 12:21:41 -2876.253214 0.1865 MDMin: 185 12:21:41 -2876.253168 0.1925 MDMin: 186 12:21:42 -2876.253038 0.1847 MDMin: 187 12:21:43 -2876.252788 0.1583 MDMin: 188 12:21:44 -2876.252558 0.2558 MDMin: 189 12:21:44 -2876.252522 0.1338 MDMin: 190 12:21:45 -2876.252381 0.1173 MDMin: 191 12:21:45 -2876.252312 0.1081 MDMin: 192 12:21:46 -2876.252280 0.1036 MDMin: 193 12:21:47 -2876.252196 0.0916 MDMin: 194 12:21:47 -2876.252076 0.0731 MDMin: 195 12:21:48 -2876.251961 0.0697 MDMin: 196 12:21:48 -2876.251916 0.1446 MDMin: 197 12:21:49 -2876.251909 0.0462 MDMin: 198 12:21:49 -2876.251886 0.0545 MDMin: 199 12:21:50 -2876.251873 0.0690 MDMin: 200 12:21:51 -2876.251877 0.1196 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2876.515855 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5030330950012285 Migration Energy: 1.2111120173995005 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:21:54 -4975.209001 3.4039 MDMin: 1 12:21:55 -4975.972943 1.8312 MDMin: 2 12:21:56 -4976.350768 1.0513 MDMin: 3 12:21:56 -4976.421095 0.5707 MDMin: 4 12:21:57 -4976.464050 0.5304 MDMin: 5 12:21:58 -4976.483305 0.3181 MDMin: 6 12:21:58 -4976.499162 0.2299 MDMin: 7 12:21:59 -4976.508655 0.5774 MDMin: 8 12:22:00 -4976.511774 0.1890 MDMin: 9 12:22:00 -4976.514839 0.1859 MDMin: 10 12:22:01 -4976.518533 0.1794 MDMin: 11 12:22:01 -4976.521034 0.1749 MDMin: 12 12:22:02 -4976.522166 0.1718 MDMin: 13 12:22:03 -4976.523726 0.1654 MDMin: 14 12:22:04 -4976.525495 0.4279 MDMin: 15 12:22:04 -4976.526288 0.2962 MDMin: 16 12:22:05 -4976.527205 0.1787 MDMin: 17 12:22:06 -4976.527930 0.1468 MDMin: 18 12:22:06 -4976.528409 0.0925 MDMin: 19 12:22:07 -4976.529013 0.0765 MDMin: 20 12:22:07 -4976.529700 0.1211 MDMin: 21 12:22:08 -4976.530156 0.1066 MDMin: 22 12:22:09 -4976.530472 0.0891 MDMin: 23 12:22:10 -4976.530924 0.1255 MDMin: 24 12:22:10 -4976.531431 0.1775 MDMin: 25 12:22:11 -4976.531763 0.2207 MDMin: 26 12:22:11 -4976.531990 0.2545 MDMin: 27 12:22:11 -4976.532294 0.3014 MDMin: 28 12:22:12 -4976.532644 0.3523 MDMin: 29 12:22:13 -4976.532901 0.3817 MDMin: 30 12:22:13 -4976.533073 0.3940 MDMin: 31 12:22:13 -4976.533277 0.3979 MDMin: 32 12:22:14 -4976.533518 0.3863 MDMin: 33 12:22:15 -4976.533714 0.3649 MDMin: 34 12:22:15 -4976.533854 0.3445 MDMin: 35 12:22:16 -4976.534008 0.3178 MDMin: 36 12:22:17 -4976.534189 0.3410 MDMin: 37 12:22:17 -4976.534353 0.4341 MDMin: 38 12:22:18 -4976.534479 0.5095 MDMin: 39 12:22:19 -4976.534598 0.5592 MDMin: 40 12:22:19 -4976.534728 0.5673 MDMin: 41 12:22:20 -4976.534848 0.5313 MDMin: 42 12:22:21 -4976.534944 0.4861 MDMin: 43 12:22:22 -4976.535037 0.4369 MDMin: 44 12:22:22 -4976.535146 0.3800 MDMin: 45 12:22:23 -4976.535247 0.3327 MDMin: 46 12:22:23 -4976.535324 0.3005 MDMin: 47 12:22:24 -4976.535409 0.2683 MDMin: 48 12:22:25 -4976.535510 0.2337 MDMin: 49 12:22:25 -4976.535597 0.2079 MDMin: 50 12:22:26 -4976.535662 0.1906 MDMin: 51 12:22:26 -4976.535743 0.1706 MDMin: 52 12:22:27 -4976.535841 0.1491 MDMin: 53 12:22:28 -4976.535916 0.1344 MDMin: 54 12:22:29 -4976.535972 0.1244 MDMin: 55 12:22:29 -4976.536053 0.1110 MDMin: 56 12:22:30 -4976.536150 0.0965 MDMin: 57 12:22:31 -4976.536216 0.0878 MDMin: 58 12:22:31 -4976.536265 0.0820 MDMin: 59 12:22:32 -4976.536347 0.0728 MDMin: 60 12:22:33 -4976.536451 0.0623 MDMin: 61 12:22:34 -4976.536514 0.0568 MDMin: 62 12:22:34 -4976.536553 0.0537 MDMin: 63 12:22:35 -4976.536636 0.0474 MDMin: 64 12:22:36 -4976.536760 0.0449 MDMin: 65 12:22:36 -4976.536842 0.0492 MDMin: 66 12:22:37 -4976.536872 0.0441 MDMin: 67 12:22:38 -4976.536960 0.0434 MDMin: 68 12:22:39 -4976.537103 0.0424 MDMin: 69 12:22:40 -4976.537270 0.0414 MDMin: 70 12:22:40 -4976.537320 0.0411 MDMin: 71 12:22:41 -4976.537345 0.0410 MDMin: 72 12:22:41 -4976.537429 0.0405 MDMin: 73 12:22:42 -4976.537547 0.0400 MDMin: 74 12:22:42 -4976.537620 0.0397 MDMin: 75 12:22:43 -4976.537648 0.0396 MDMin: 76 12:22:44 -4976.537731 0.0393 MDMin: 77 12:22:45 -4976.537857 0.0389 MDMin: 78 12:22:45 -4976.537963 0.0386 MDMin: 79 12:22:46 -4976.537994 0.0386 MDMin: 80 12:22:46 -4976.538062 0.0384 MDMin: 81 12:22:47 -4976.538175 0.0381 MDMin: 82 12:22:48 -4976.538298 0.0379 MDMin: 83 12:22:49 -4976.538345 0.0377 MDMin: 84 12:22:49 -4976.538375 0.0376 MDMin: 85 12:22:50 -4976.538452 0.0374 MDMin: 86 12:22:50 -4976.538575 0.0370 MDMin: 87 12:22:51 -4976.538715 0.0412 MDMin: 88 12:22:52 -4976.538757 0.0363 MDMin: 89 12:22:52 -4976.538779 0.0362 MDMin: 90 12:22:52 -4976.538852 0.0358 MDMin: 91 12:22:53 -4976.538959 0.0352 MDMin: 92 12:22:54 -4976.538755 0.1648 MDMin: 93 12:22:55 -4976.538658 0.1611 MDMin: 94 12:22:55 -4976.538444 0.1473 MDMin: 95 12:22:56 -4976.538161 0.1288 MDMin: 96 12:22:57 -4976.538020 0.1211 MDMin: 97 12:22:57 -4976.537906 0.1143 MDMin: 98 12:22:58 -4976.537660 0.0968 MDMin: 99 12:22:58 -4976.537316 0.1200 MDMin: 100 12:22:59 -4976.537075 0.1448 MDMin: 101 12:22:59 -4976.536975 0.1564 MDMin: 102 12:23:00 -4976.536818 0.1749 MDMin: 103 12:23:00 -4976.536596 0.2006 MDMin: 104 12:23:01 -4976.536412 0.2208 MDMin: 105 12:23:01 -4976.536317 0.2299 MDMin: 106 12:23:02 -4976.536230 0.2368 MDMin: 107 12:23:03 -4976.536110 0.2429 MDMin: 108 12:23:04 -4976.535991 0.2771 MDMin: 109 12:23:04 -4976.535912 0.3587 MDMin: 110 12:23:05 -4976.535854 0.4380 MDMin: 111 12:23:06 -4976.535792 0.5300 MDMin: 112 12:23:06 -4976.535726 0.5983 MDMin: 113 12:23:07 -4976.535674 0.5905 MDMin: 114 12:23:08 -4976.535641 0.5453 MDMin: 115 12:23:08 -4976.535611 0.4839 MDMin: 116 12:23:09 -4976.535583 0.4052 MDMin: 117 12:23:10 -4976.535563 0.3399 MDMin: 118 12:23:10 -4976.535554 0.2988 MDMin: 119 12:23:11 -4976.535548 0.2581 MDMin: 120 12:23:12 -4976.535549 0.2148 MDMin: 121 12:23:13 -4976.535558 0.1841 MDMin: 122 12:23:13 -4976.535569 0.1652 MDMin: 123 12:23:14 -4976.535588 0.1438 MDMin: 124 12:23:15 -4976.535622 0.1208 MDMin: 125 12:23:15 -4976.535655 0.1108 MDMin: 126 12:23:16 -4976.535681 0.0966 MDMin: 127 12:23:16 -4976.535727 0.0841 MDMin: 128 12:23:17 -4976.535794 0.1372 MDMin: 129 12:23:17 -4976.535845 0.1331 MDMin: 130 12:23:18 -4976.535879 0.0583 MDMin: 131 12:23:18 -4976.535954 0.0525 MDMin: 132 12:23:19 -4976.536073 0.1403 MDMin: 133 12:23:19 -4976.536149 0.1655 MDMin: 134 12:23:20 -4976.536180 0.0379 MDMin: 135 12:23:21 -4976.536290 0.0406 MDMin: 136 12:23:21 -4976.536449 0.1172 MDMin: 137 12:23:22 -4976.536531 0.1107 MDMin: 138 12:23:22 -4976.536568 0.0363 MDMin: 139 12:23:23 -4976.536693 0.0359 MDMin: 140 12:23:24 -4976.536870 0.0862 MDMin: 141 12:23:24 -4976.536974 0.1001 MDMin: 142 12:23:25 -4976.537019 0.0349 MDMin: 143 12:23:25 -4976.537156 0.0346 MDMin: 144 12:23:26 -4976.537376 0.0422 MDMin: 145 12:23:27 -4976.537585 0.1242 MDMin: 146 12:23:27 -4976.537646 0.0336 MDMin: 147 12:23:28 -4976.537740 0.0335 MDMin: 148 12:23:28 -4976.537907 0.0333 MDMin: 149 12:23:29 -4976.538094 0.0782 MDMin: 150 12:23:29 -4976.538183 0.0482 MDMin: 151 12:23:30 -4976.538246 0.0330 MDMin: 152 12:23:30 -4976.538390 0.0329 MDMin: 153 12:23:31 -4976.538612 0.0373 MDMin: 154 12:23:31 -4976.538809 0.0943 MDMin: 155 12:23:31 -4976.538872 0.0327 MDMin: 156 12:23:32 -4976.538979 0.0327 MDMin: 157 12:23:33 -4976.539159 0.0326 MDMin: 158 12:23:33 -4976.539341 0.0722 MDMin: 159 12:23:34 -4976.539418 0.0325 MDMin: 160 12:23:34 -4976.539493 0.0325 MDMin: 161 12:23:35 -4976.539635 0.0325 MDMin: 162 12:23:35 -4976.539824 0.0497 MDMin: 163 12:23:36 -4976.539941 0.0613 MDMin: 164 12:23:36 -4976.539996 0.0322 MDMin: 165 12:23:37 -4976.540129 0.0321 MDMin: 166 12:23:37 -4976.540346 0.0319 MDMin: 167 12:23:38 -4976.540620 0.0532 MDMin: 168 12:23:38 -4976.540747 0.0841 MDMin: 169 12:23:39 -4976.540673 0.1442 MDMin: 170 12:23:39 -4976.540556 0.1493 MDMin: 171 12:23:39 -4976.540274 0.1475 MDMin: 172 12:23:39 -4976.539766 0.1369 MDMin: 173 12:23:40 -4976.539402 0.2246 MDMin: 174 12:23:40 -4976.539313 0.1288 MDMin: 175 12:23:41 -4976.538952 0.1197 MDMin: 176 12:23:41 -4976.538690 0.1181 MDMin: 177 12:23:42 -4976.538549 0.1074 MDMin: 178 12:23:42 -4976.538308 0.0992 MDMin: 179 12:23:43 -4976.537978 0.0869 MDMin: 180 12:23:43 -4976.537700 0.1366 MDMin: 181 12:23:43 -4976.537560 0.0794 MDMin: 182 12:23:44 -4976.537411 0.0720 MDMin: 183 12:23:44 -4976.537203 0.0888 MDMin: 184 12:23:45 -4976.536975 0.1373 MDMin: 185 12:23:45 -4976.536795 0.1690 MDMin: 186 12:23:46 -4976.536691 0.1846 MDMin: 187 12:23:46 -4976.536561 0.2306 MDMin: 188 12:23:47 -4976.536366 0.2924 MDMin: 189 12:23:47 -4976.536093 0.3541 MDMin: 190 12:23:47 -4976.535934 0.3951 MDMin: 191 12:23:48 -4976.535946 0.4160 MDMin: 192 12:23:48 -4976.535864 0.4276 MDMin: 193 12:23:49 -4976.535770 0.4332 MDMin: 194 12:23:49 -4976.535867 0.4210 MDMin: 195 12:23:50 -4976.535937 0.3989 MDMin: 196 12:23:50 -4976.535907 0.3844 MDMin: 197 12:23:50 -4976.535862 0.4278 MDMin: 198 12:23:50 -4976.535851 0.3940 MDMin: 199 12:23:50 -4976.535836 0.3216 MDMin: 200 12:23:50 -4976.535802 0.3517 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4976.811183 Iterations: 14 Function evaluations: 28 Formation Energy: 1.5021049993829365 Migration Energy: 1.1967130548064233 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.223819678998325, 1.5054761103833698] [5, 1.2111120173995005, 1.5030330950012285] [6, 1.1967130548064233, 1.5021049993829365] [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: [1.223819678998325, 1.2111120173995005] Fitting Results: (array([1.19777939, 1.66657857]), 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: [1.2111120173995005, 1.1967130548064233] Fitting Results: (array([1.17693426, 4.27221967]), 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: [1.223819678998325, 1.2111120173995005, 1.1967130548064233] Fitting Results: (array([1.18861147, 2.32918772]), array([2.35505648e-05]), 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: [1.5054761103833698, 1.5030330950012285] 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: [1.5030330950012285, 1.5021049993829365] Fitting Results: (array([1.50083014, 0.27536903]), 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: [1.5054761103833698, 1.5030330950012285, 1.5021049993829365] Fitting Results: (array([1.50062836, 0.30894533]), array([7.03245838e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.1769342600357129, 0.01167721154538337] Vacancy Formation Energy: [1.5008301427644042, 0.00020178648252944242] 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" 1.1769342600357129 "source-unit" "eV" "source-std-uncert-value" 0.01167721154538337 } "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" 1.5008301427644042 "source-unit" "eV" "source-std-uncert-value" 0.00020178648252944242 } "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" ] } } ]