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 EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_001 fcc [3.976400002837181] 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 17:08:46 -1400.379034 2.503732 MDMin: 1 17:08:46 -1400.796809 1.584724 MDMin: 2 17:08:47 -1401.175004 0.312839 MDMin: 3 17:08:47 -1401.263650 0.299917 MDMin: 4 17:08:48 -1401.293802 0.188163 MDMin: 5 17:08:48 -1401.314184 0.105909 MDMin: 6 17:08:48 -1401.324565 0.068741 MDMin: 7 17:08:49 -1401.333880 0.080493 MDMin: 8 17:08:49 -1401.339865 0.131310 MDMin: 9 17:08:50 -1401.344590 0.069759 MDMin: 10 17:08:50 -1401.346973 0.039906 MDMin: 11 17:08:50 -1401.349711 0.052031 MDMin: 12 17:08:50 -1401.352797 0.069268 MDMin: 13 17:08:51 -1401.355270 0.116448 MDMin: 14 17:08:51 -1401.356368 0.047476 MDMin: 15 17:08:52 -1401.357623 0.031822 MDMin: 16 17:08:52 -1401.359226 0.037326 MDMin: 17 17:08:53 -1401.360903 0.054510 MDMin: 18 17:08:53 -1401.362067 0.053209 MDMin: 19 17:08:53 -1401.362775 0.024104 MDMin: 20 17:08:54 -1401.363722 0.022824 MDMin: 21 17:08:54 -1401.364930 0.030511 MDMin: 22 17:08:54 -1401.366134 0.048656 MDMin: 23 17:08:55 -1401.366839 0.042545 MDMin: 24 17:08:55 -1401.367293 0.019384 MDMin: 25 17:08:55 -1401.367973 0.018219 MDMin: 26 17:08:56 -1401.368870 0.018693 MDMin: 27 17:08:56 -1401.369825 0.039199 MDMin: 28 17:08:56 -1401.370396 0.041041 MDMin: 29 17:08:57 -1401.370624 0.015846 MDMin: 30 17:08:57 -1401.371077 0.014832 MDMin: 31 17:08:57 -1401.371699 0.014338 MDMin: 32 17:08:58 -1401.372433 0.019159 MDMin: 33 17:08:58 -1401.373084 0.046470 MDMin: 34 17:08:59 -1401.373258 0.011889 MDMin: 35 17:08:59 -1401.373480 0.011881 MDMin: 36 17:08:59 -1401.373799 0.010910 MDMin: 37 17:09:00 -1401.374186 0.012343 MDMin: 38 17:09:00 -1401.374537 0.027091 MDMin: 39 17:09:01 -1401.374673 0.010415 MDMin: 40 17:09:01 -1401.374796 0.009135 MDMin: 41 17:09:02 -1401.374979 0.009041 MDMin: 42 17:09:02 -1401.375213 0.009313 MDMin: 43 17:09:02 -1401.375454 0.014441 MDMin: 44 17:09:03 -1401.375588 0.016581 MDMin: 45 17:09:03 -1401.375640 0.007272 MDMin: 46 17:09:03 -1401.375747 0.007157 MDMin: 47 17:09:04 -1401.375893 0.006951 MDMin: 48 17:09:04 -1401.376060 0.008099 MDMin: 49 17:09:04 -1401.376192 0.017202 MDMin: 50 17:09:05 -1401.376229 0.005666 MDMin: 51 17:09:05 -1401.376299 0.005483 MDMin: 52 17:09:05 -1401.376396 0.005262 MDMin: 53 17:09:06 -1401.376511 0.004925 MDMin: 54 17:09:06 -1401.376625 0.012808 MDMin: 55 17:09:07 -1401.376666 0.009210 MDMin: 56 17:09:07 -1401.376677 0.004684 MDMin: 57 17:09:08 -1401.376709 0.004440 MDMin: 58 17:09:08 -1401.376751 0.004131 MDMin: 59 17:09:08 -1401.376801 0.005043 MDMin: 60 17:09:09 -1401.376845 0.006747 MDMin: 61 17:09:09 -1401.376869 0.004423 MDMin: 62 17:09:09 -1401.376890 0.003583 MDMin: 63 17:09:10 -1401.376919 0.003546 MDMin: 64 17:09:10 -1401.376954 0.003325 MDMin: 65 17:09:11 -1401.376987 0.005847 MDMin: 66 17:09:11 -1401.377004 0.003274 MDMin: 67 17:09:11 -1401.377018 0.002966 MDMin: 68 17:09:12 -1401.377037 0.002899 MDMin: 69 17:09:12 -1401.377062 0.002883 MDMin: 70 17:09:12 -1401.377088 0.003636 MDMin: 71 17:09:12 -1401.377104 0.004471 MDMin: 72 17:09:13 -1401.377111 0.002480 MDMin: 73 17:09:13 -1401.377124 0.002406 MDMin: 74 17:09:13 -1401.377142 0.002293 MDMin: 75 17:09:14 -1401.377164 0.002159 MDMin: 76 17:09:14 -1401.377190 0.002349 MDMin: 77 17:09:15 -1401.377210 0.006582 MDMin: 78 17:09:15 -1401.377213 0.002861 MDMin: 79 17:09:16 -1401.377220 0.002532 MDMin: 80 17:09:16 -1401.377224 0.001745 MDMin: 81 17:09:17 -1401.377232 0.001688 MDMin: 82 17:09:17 -1401.377242 0.001617 MDMin: 83 17:09:17 -1401.377255 0.001507 MDMin: 84 17:09:17 -1401.377269 0.001803 MDMin: 85 17:09:18 -1401.377277 0.003501 MDMin: 86 17:09:18 -1401.377278 0.002143 MDMin: 87 17:09:18 -1401.377282 0.001319 MDMin: 88 17:09:18 -1401.377286 0.001268 MDMin: 89 17:09:19 -1401.377291 0.001239 MDMin: 90 17:09:19 -1401.377298 0.001163 MDMin: 91 17:09:20 -1401.377305 0.001329 MDMin: 92 17:09:20 -1401.377309 0.001119 MDMin: 93 17:09:20 -1401.377311 0.001076 MDMin: 94 17:09:20 -1401.377316 0.001035 MDMin: 95 17:09:21 -1401.377321 0.001001 MDMin: 96 17:09:21 -1401.377328 0.001077 MDMin: 97 17:09:21 -1401.377333 0.001279 MDMin: 98 17:09:22 -1401.377334 0.000896 Optimization terminated successfully. Current function value: 1401.372699 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8148457404038254 Migration Energy: 0.7580095128605535 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:09:24 -2743.759166 2.512880 MDMin: 1 17:09:25 -2744.179737 1.587645 MDMin: 2 17:09:25 -2744.558677 0.314362 MDMin: 3 17:09:25 -2744.647140 0.302569 MDMin: 4 17:09:26 -2744.677777 0.186947 MDMin: 5 17:09:26 -2744.698054 0.110754 MDMin: 6 17:09:27 -2744.708234 0.069737 MDMin: 7 17:09:27 -2744.716870 0.084290 MDMin: 8 17:09:27 -2744.721895 0.130645 MDMin: 9 17:09:28 -2744.726159 0.050601 MDMin: 10 17:09:28 -2744.728268 0.042298 MDMin: 11 17:09:28 -2744.730670 0.058716 MDMin: 12 17:09:29 -2744.733099 0.080684 MDMin: 13 17:09:29 -2744.734733 0.092714 MDMin: 14 17:09:29 -2744.735591 0.034889 MDMin: 15 17:09:29 -2744.736754 0.028048 MDMin: 16 17:09:30 -2744.738217 0.038180 MDMin: 17 17:09:30 -2744.739646 0.059100 MDMin: 18 17:09:30 -2744.740498 0.042222 MDMin: 19 17:09:30 -2744.741118 0.020727 MDMin: 20 17:09:30 -2744.741989 0.020307 MDMin: 21 17:09:31 -2744.743098 0.030366 MDMin: 22 17:09:31 -2744.744188 0.050419 MDMin: 23 17:09:31 -2744.744807 0.040698 MDMin: 24 17:09:32 -2744.745250 0.016884 MDMin: 25 17:09:32 -2744.745907 0.016135 MDMin: 26 17:09:32 -2744.746774 0.021527 MDMin: 27 17:09:33 -2744.747696 0.044949 MDMin: 28 17:09:33 -2744.748266 0.043981 MDMin: 29 17:09:34 -2744.748544 0.014166 MDMin: 30 17:09:34 -2744.749031 0.013933 MDMin: 31 17:09:34 -2744.749717 0.013056 MDMin: 32 17:09:35 -2744.750567 0.013472 MDMin: 33 17:09:35 -2744.751487 0.031380 MDMin: 34 17:09:35 -2744.752017 0.056287 MDMin: 35 17:09:36 -2744.752101 0.029392 MDMin: 36 17:09:36 -2744.752368 0.016985 MDMin: 37 17:09:36 -2744.752634 0.012029 MDMin: 38 17:09:36 -2744.752982 0.012355 MDMin: 39 17:09:37 -2744.753392 0.016865 MDMin: 40 17:09:37 -2744.753762 0.025223 MDMin: 41 17:09:38 -2744.753977 0.015071 MDMin: 42 17:09:38 -2744.754175 0.009833 MDMin: 43 17:09:38 -2744.754436 0.010257 MDMin: 44 17:09:39 -2744.754750 0.014250 MDMin: 45 17:09:39 -2744.755050 0.020494 MDMin: 46 17:09:40 -2744.755230 0.015972 MDMin: 47 17:09:40 -2744.755371 0.009143 MDMin: 48 17:09:40 -2744.755563 0.008167 MDMin: 49 17:09:40 -2744.755804 0.009996 MDMin: 50 17:09:41 -2744.756055 0.017691 MDMin: 51 17:09:41 -2744.756219 0.016657 MDMin: 52 17:09:41 -2744.756312 0.007380 MDMin: 53 17:09:42 -2744.756451 0.007566 MDMin: 54 17:09:42 -2744.756640 0.006904 MDMin: 55 17:09:42 -2744.756859 0.011092 MDMin: 56 17:09:42 -2744.757041 0.021202 MDMin: 57 17:09:43 -2744.757107 0.006718 MDMin: 58 17:09:43 -2744.757204 0.006222 MDMin: 59 17:09:43 -2744.757340 0.006324 MDMin: 60 17:09:44 -2744.757505 0.008459 MDMin: 61 17:09:44 -2744.757661 0.016113 MDMin: 62 17:09:44 -2744.757726 0.009637 MDMin: 63 17:09:45 -2744.757775 0.005533 MDMin: 64 17:09:45 -2744.757853 0.005208 MDMin: 65 17:09:46 -2744.757959 0.005227 MDMin: 66 17:09:46 -2744.758086 0.007175 MDMin: 67 17:09:46 -2744.758203 0.014738 MDMin: 68 17:09:47 -2744.758244 0.006363 MDMin: 69 17:09:47 -2744.758282 0.004570 MDMin: 70 17:09:47 -2744.758340 0.004257 MDMin: 71 17:09:48 -2744.758416 0.004347 MDMin: 72 17:09:48 -2744.758502 0.008068 MDMin: 73 17:09:48 -2744.758566 0.012078 MDMin: 74 17:09:48 -2744.758587 0.003864 MDMin: 75 17:09:49 -2744.758626 0.003647 MDMin: 76 17:09:49 -2744.758681 0.003630 MDMin: 77 17:09:49 -2744.758748 0.004415 MDMin: 78 17:09:49 -2744.758814 0.009513 MDMin: 79 17:09:49 -2744.758841 0.007562 MDMin: 80 17:09:50 -2744.758854 0.003092 MDMin: 81 17:09:50 -2744.758880 0.003105 MDMin: 82 17:09:50 -2744.758917 0.002961 MDMin: 83 17:09:51 -2744.758962 0.003350 MDMin: 84 17:09:51 -2744.759006 0.008517 MDMin: 85 17:09:51 -2744.759025 0.004805 MDMin: 86 17:09:51 -2744.759036 0.002736 MDMin: 87 17:09:51 -2744.759057 0.002693 MDMin: 88 17:09:52 -2744.759085 0.002619 MDMin: 89 17:09:52 -2744.759121 0.002539 MDMin: 90 17:09:52 -2744.759162 0.002396 MDMin: 91 17:09:52 -2744.759206 0.004800 MDMin: 92 17:09:52 -2744.759229 0.011177 MDMin: 93 17:09:53 -2744.759232 0.006904 MDMin: 94 17:09:53 -2744.759241 0.002650 MDMin: 95 17:09:53 -2744.759249 0.002161 MDMin: 96 17:09:53 -2744.759261 0.002128 MDMin: 97 17:09:53 -2744.759278 0.002069 MDMin: 98 17:09:53 -2744.759299 0.002002 MDMin: 99 17:09:54 -2744.759321 0.004064 MDMin: 100 17:09:54 -2744.759331 0.004458 MDMin: 101 17:09:55 -2744.759334 0.002126 MDMin: 102 17:09:55 -2744.759342 0.001861 MDMin: 103 17:09:55 -2744.759351 0.001793 MDMin: 104 17:09:55 -2744.759362 0.001813 MDMin: 105 17:09:56 -2744.759373 0.002606 MDMin: 106 17:09:56 -2744.759381 0.001880 MDMin: 107 17:09:56 -2744.759386 0.001624 MDMin: 108 17:09:57 -2744.759393 0.001702 MDMin: 109 17:09:57 -2744.759402 0.001515 MDMin: 110 17:09:57 -2744.759411 0.002156 MDMin: 111 17:09:58 -2744.759418 0.002232 MDMin: 112 17:09:58 -2744.759421 0.001570 MDMin: 113 17:09:58 -2744.759427 0.001458 MDMin: 114 17:09:59 -2744.759434 0.001532 MDMin: 115 17:09:59 -2744.759443 0.002098 MDMin: 116 17:09:59 -2744.759450 0.003247 MDMin: 117 17:09:59 -2744.759452 0.001370 MDMin: 118 17:09:59 -2744.759457 0.001364 MDMin: 119 17:10:00 -2744.759463 0.001314 MDMin: 120 17:10:00 -2744.759471 0.001316 MDMin: 121 17:10:00 -2744.759480 0.002023 MDMin: 122 17:10:00 -2744.759487 0.003921 MDMin: 123 17:10:00 -2744.759488 0.001861 MDMin: 124 17:10:00 -2744.759491 0.001250 MDMin: 125 17:10:01 -2744.759494 0.001203 MDMin: 126 17:10:01 -2744.759498 0.001111 MDMin: 127 17:10:01 -2744.759502 0.001184 MDMin: 128 17:10:01 -2744.759507 0.001792 MDMin: 129 17:10:01 -2744.759510 0.001143 MDMin: 130 17:10:01 -2744.759512 0.001042 MDMin: 131 17:10:02 -2744.759515 0.001084 MDMin: 132 17:10:02 -2744.759519 0.001026 MDMin: 133 17:10:02 -2744.759524 0.001522 MDMin: 134 17:10:02 -2744.759526 0.001272 MDMin: 135 17:10:02 -2744.759528 0.001006 MDMin: 136 17:10:03 -2744.759531 0.000945 Optimization terminated successfully. Current function value: 2744.754812 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8118553710382912 Migration Energy: 0.7620839230412457 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:10:04 -4747.821167 2.517547 MDMin: 1 17:10:05 -4748.243156 1.589310 MDMin: 2 17:10:05 -4748.622522 0.315056 MDMin: 3 17:10:05 -4748.710879 0.303665 MDMin: 4 17:10:05 -4748.741657 0.186501 MDMin: 5 17:10:06 -4748.761952 0.112173 MDMin: 6 17:10:06 -4748.772178 0.069919 MDMin: 7 17:10:06 -4748.780778 0.085480 MDMin: 8 17:10:06 -4748.785722 0.130468 MDMin: 9 17:10:06 -4748.789945 0.049085 MDMin: 10 17:10:07 -4748.792010 0.042464 MDMin: 11 17:10:07 -4748.794328 0.059685 MDMin: 12 17:10:07 -4748.796594 0.082042 MDMin: 13 17:10:07 -4748.798025 0.086246 MDMin: 14 17:10:07 -4748.798792 0.031734 MDMin: 15 17:10:08 -4748.799858 0.026747 MDMin: 16 17:10:08 -4748.801186 0.036953 MDMin: 17 17:10:08 -4748.802446 0.058376 MDMin: 18 17:10:08 -4748.803140 0.037128 MDMin: 19 17:10:08 -4748.803665 0.018592 MDMin: 20 17:10:09 -4748.804413 0.018821 MDMin: 21 17:10:09 -4748.805359 0.028070 MDMin: 22 17:10:09 -4748.806271 0.047603 MDMin: 23 17:10:09 -4748.806759 0.034787 MDMin: 24 17:10:09 -4748.807124 0.014851 MDMin: 25 17:10:10 -4748.807668 0.014568 MDMin: 26 17:10:10 -4748.808384 0.019460 MDMin: 27 17:10:10 -4748.809140 0.040320 MDMin: 28 17:10:10 -4748.809598 0.038504 MDMin: 29 17:10:10 -4748.809824 0.011987 MDMin: 30 17:10:11 -4748.810226 0.011732 MDMin: 31 17:10:11 -4748.810795 0.010949 MDMin: 32 17:10:11 -4748.811504 0.011209 MDMin: 33 17:10:11 -4748.812289 0.023297 MDMin: 34 17:10:11 -4748.812792 0.049890 MDMin: 35 17:10:12 -4748.812874 0.023413 MDMin: 36 17:10:12 -4748.813123 0.015283 MDMin: 37 17:10:12 -4748.813352 0.010045 MDMin: 38 17:10:12 -4748.813648 0.009862 MDMin: 39 17:10:12 -4748.814001 0.013725 MDMin: 40 17:10:13 -4748.814339 0.018732 MDMin: 41 17:10:13 -4748.814555 0.014551 MDMin: 42 17:10:13 -4748.814735 0.007949 MDMin: 43 17:10:13 -4748.814970 0.008585 MDMin: 44 17:10:13 -4748.815261 0.010104 MDMin: 45 17:10:14 -4748.815555 0.016050 MDMin: 46 17:10:14 -4748.815753 0.013444 MDMin: 47 17:10:14 -4748.815891 0.007784 MDMin: 48 17:10:14 -4748.816076 0.006941 MDMin: 49 17:10:14 -4748.816318 0.007668 MDMin: 50 17:10:15 -4748.816582 0.011533 MDMin: 51 17:10:15 -4748.816775 0.014513 MDMin: 52 17:10:15 -4748.816879 0.006403 MDMin: 53 17:10:15 -4748.817026 0.006620 MDMin: 54 17:10:15 -4748.817227 0.006104 MDMin: 55 17:10:16 -4748.817465 0.008490 MDMin: 56 17:10:16 -4748.817666 0.013252 MDMin: 57 17:10:16 -4748.817752 0.006218 MDMin: 58 17:10:16 -4748.817863 0.005673 MDMin: 59 17:10:16 -4748.818017 0.005897 MDMin: 60 17:10:17 -4748.818205 0.005803 MDMin: 61 17:10:17 -4748.818379 0.010228 MDMin: 62 17:10:17 -4748.818464 0.005295 MDMin: 63 17:10:17 -4748.818542 0.005383 MDMin: 64 17:10:17 -4748.818652 0.005054 MDMin: 65 17:10:18 -4748.818795 0.005318 MDMin: 66 17:10:18 -4748.818947 0.006519 MDMin: 67 17:10:18 -4748.819049 0.006802 MDMin: 68 17:10:18 -4748.819100 0.004736 MDMin: 69 17:10:18 -4748.819183 0.004682 MDMin: 70 17:10:19 -4748.819299 0.004528 MDMin: 71 17:10:19 -4748.819442 0.004571 MDMin: 72 17:10:19 -4748.819591 0.006259 MDMin: 73 17:10:19 -4748.819663 0.005637 MDMin: 74 17:10:19 -4748.819690 0.004290 MDMin: 75 17:10:19 -4748.819751 0.004105 MDMin: 76 17:10:20 -4748.819834 0.004099 MDMin: 77 17:10:20 -4748.819932 0.004028 MDMin: 78 17:10:20 -4748.820019 0.005256 MDMin: 79 17:10:20 -4748.820061 0.003864 MDMin: 80 17:10:20 -4748.820105 0.003750 MDMin: 81 17:10:21 -4748.820168 0.003704 MDMin: 82 17:10:21 -4748.820244 0.004224 MDMin: 83 17:10:21 -4748.820318 0.007316 MDMin: 84 17:10:21 -4748.820361 0.006284 MDMin: 85 17:10:21 -4748.820392 0.003464 MDMin: 86 17:10:22 -4748.820438 0.003302 MDMin: 87 17:10:22 -4748.820498 0.003683 MDMin: 88 17:10:22 -4748.820566 0.008374 MDMin: 89 17:10:22 -4748.820615 0.011533 MDMin: 90 17:10:22 -4748.820636 0.003067 MDMin: 91 17:10:23 -4748.820671 0.003082 MDMin: 92 17:10:23 -4748.820721 0.002932 MDMin: 93 17:10:23 -4748.820783 0.004255 MDMin: 94 17:10:23 -4748.820845 0.011678 MDMin: 95 17:10:23 -4748.820871 0.007306 MDMin: 96 17:10:24 -4748.820886 0.002779 MDMin: 97 17:10:24 -4748.820913 0.002689 MDMin: 98 17:10:24 -4748.820953 0.002668 MDMin: 99 17:10:24 -4748.821004 0.002630 MDMin: 100 17:10:24 -4748.821060 0.007077 MDMin: 101 17:10:25 -4748.821096 0.013851 MDMin: 102 17:10:25 -4748.821103 0.006333 MDMin: 103 17:10:25 -4748.821123 0.003888 MDMin: 104 17:10:25 -4748.821143 0.003095 MDMin: 105 17:10:25 -4748.821166 0.003073 MDMin: 106 17:10:26 -4748.821193 0.004617 MDMin: 107 17:10:26 -4748.821216 0.005173 MDMin: 108 17:10:26 -4748.821233 0.003597 MDMin: 109 17:10:26 -4748.821250 0.002290 MDMin: 110 17:10:27 -4748.821270 0.002889 MDMin: 111 17:10:27 -4748.821293 0.003603 MDMin: 112 17:10:27 -4748.821313 0.004779 MDMin: 113 17:10:27 -4748.821328 0.002789 MDMin: 114 17:10:27 -4748.821342 0.002271 MDMin: 115 17:10:28 -4748.821360 0.002133 MDMin: 116 17:10:28 -4748.821379 0.003390 MDMin: 117 17:10:28 -4748.821397 0.003845 MDMin: 118 17:10:28 -4748.821409 0.002833 MDMin: 119 17:10:28 -4748.821421 0.001972 MDMin: 120 17:10:29 -4748.821436 0.002100 MDMin: 121 17:10:29 -4748.821453 0.002506 MDMin: 122 17:10:29 -4748.821469 0.003773 MDMin: 123 17:10:29 -4748.821480 0.002210 MDMin: 124 17:10:29 -4748.821490 0.001778 MDMin: 125 17:10:30 -4748.821503 0.001844 MDMin: 126 17:10:30 -4748.821517 0.002469 MDMin: 127 17:10:30 -4748.821531 0.002923 MDMin: 128 17:10:30 -4748.821541 0.002457 MDMin: 129 17:10:30 -4748.821549 0.001758 MDMin: 130 17:10:30 -4748.821560 0.001666 MDMin: 131 17:10:31 -4748.821572 0.001783 MDMin: 132 17:10:31 -4748.821585 0.002970 MDMin: 133 17:10:31 -4748.821593 0.002026 MDMin: 134 17:10:31 -4748.821600 0.001597 MDMin: 135 17:10:31 -4748.821609 0.001642 MDMin: 136 17:10:32 -4748.821620 0.001691 MDMin: 137 17:10:32 -4748.821631 0.002221 MDMin: 138 17:10:32 -4748.821639 0.002451 MDMin: 139 17:10:32 -4748.821645 0.001567 MDMin: 140 17:10:32 -4748.821652 0.001503 MDMin: 141 17:10:33 -4748.821662 0.001540 MDMin: 142 17:10:33 -4748.821672 0.002208 MDMin: 143 17:10:33 -4748.821680 0.002271 MDMin: 144 17:10:33 -4748.821685 0.001436 MDMin: 145 17:10:33 -4748.821691 0.001459 MDMin: 146 17:10:34 -4748.821699 0.001400 MDMin: 147 17:10:34 -4748.821709 0.001507 MDMin: 148 17:10:34 -4748.821717 0.002708 MDMin: 149 17:10:34 -4748.821720 0.001393 MDMin: 150 17:10:34 -4748.821725 0.001348 MDMin: 151 17:10:35 -4748.821732 0.001364 MDMin: 152 17:10:35 -4748.821740 0.001434 MDMin: 153 17:10:35 -4748.821748 0.002225 MDMin: 154 17:10:35 -4748.821752 0.001270 MDMin: 155 17:10:35 -4748.821755 0.001300 MDMin: 156 17:10:36 -4748.821761 0.001256 MDMin: 157 17:10:36 -4748.821768 0.001286 MDMin: 158 17:10:36 -4748.821774 0.002016 MDMin: 159 17:10:36 -4748.821778 0.001385 MDMin: 160 17:10:36 -4748.821781 0.001207 MDMin: 161 17:10:37 -4748.821785 0.001216 MDMin: 162 17:10:37 -4748.821791 0.001177 MDMin: 163 17:10:37 -4748.821797 0.001466 MDMin: 164 17:10:37 -4748.821802 0.002616 MDMin: 165 17:10:37 -4748.821804 0.001156 MDMin: 166 17:10:38 -4748.821808 0.001136 MDMin: 167 17:10:38 -4748.821812 0.001898 MDMin: 168 17:10:38 -4748.821819 0.002883 MDMin: 169 17:10:38 -4748.821824 0.004001 MDMin: 170 17:10:38 -4748.821829 0.001347 MDMin: 171 17:10:39 -4748.821831 0.001419 MDMin: 172 17:10:39 -4748.821834 0.001883 MDMin: 173 17:10:39 -4748.821838 0.002280 MDMin: 174 17:10:39 -4748.821841 0.002332 MDMin: 175 17:10:39 -4748.821844 0.001431 MDMin: 176 17:10:40 -4748.821847 0.001493 MDMin: 177 17:10:40 -4748.821850 0.001789 MDMin: 178 17:10:40 -4748.821852 0.001523 MDMin: 179 17:10:40 -4748.821855 0.001572 MDMin: 180 17:10:40 -4748.821857 0.001641 MDMin: 181 17:10:41 -4748.821859 0.001217 MDMin: 182 17:10:41 -4748.821861 0.001622 MDMin: 183 17:10:41 -4748.821864 0.001785 MDMin: 184 17:10:41 -4748.821866 0.001267 MDMin: 185 17:10:41 -4748.821868 0.001598 MDMin: 186 17:10:42 -4748.821870 0.001720 MDMin: 187 17:10:42 -4748.821873 0.001101 MDMin: 188 17:10:42 -4748.821875 0.001134 MDMin: 189 17:10:42 -4748.821877 0.001897 MDMin: 190 17:10:42 -4748.821879 0.001677 MDMin: 191 17:10:43 -4748.821881 0.000975 Optimization terminated successfully. Current function value: 4748.817109 Iterations: 15 Function evaluations: 30 Formation Energy: 1.810497000516989 Migration Energy: 0.7646029007191828 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7580095128605535, 1.8148457404038254] [5, 0.7620839230412457, 1.8118553710382912] [6, 0.7646029007191828, 1.810497000516989] [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: [0.7580095128605535, 0.7620839230412457] Fitting Results: (array([ 0.76635871, -0.53434888]), 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: [0.7620839230412457, 0.7646029007191828] Fitting Results: (array([ 0.76806303, -0.74738898]), 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: [0.7580095128605535, 0.7620839230412457, 0.7646029007191828] Fitting Results: (array([ 0.76710829, -0.58852454]), array([1.57432673e-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: [1.8148457404038254, 1.8118553710382912] Fitting Results: (array([1.80871793, 0.39217959]), 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: [1.8118553710382912, 1.810497000516989] Fitting Results: (array([1.80863111, 0.40303301]), 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: [1.8148457404038254, 1.8118553710382912, 1.810497000516989] Fitting Results: (array([1.80867975, 0.39493959]), array([4.08606795e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7680630348921733, 0.0009551291340496318] Vacancy Formation Energy: [1.8086311069437717, 5.230536594980468e-05] FIRE Uncertainty: 1.9236076695960946e-05 [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" 0.7680630348921733 "source-unit" "eV" "source-std-uncert-value" 0.0009551291340496318 } "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" 3.976400002837181 "source-unit" "angstrom" } "host-b" { "source-value" 3.976400002837181 "source-unit" "angstrom" } "host-c" { "source-value" 3.976400002837181 "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" 1.8086311069437717 "source-unit" "eV" "source-std-uncert-value" 5.230536594980468e-05 } "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" 3.976400002837181 "source-unit" "angstrom" } "host-b" { "source-value" 3.976400002837181 "source-unit" "angstrom" } "host-c" { "source-value" 3.976400002837181 "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" -22.02267536000006 "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" 3.976400002837181 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.976400002837181 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.976400002837181 "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" ] } } ]