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_Dynamo_FoilesBaskesDaw_1986Universal3_Pt__MO_757342646688_001 fcc [3.9200000464916234] 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 17:04:58 -1468.304132 1.423336 MDMin: 1 17:04:58 -1468.454986 1.068176 MDMin: 2 17:04:58 -1468.674285 0.350312 MDMin: 3 17:04:59 -1468.771358 0.128026 MDMin: 4 17:04:59 -1468.804730 0.158123 MDMin: 5 17:05:00 -1468.814240 0.083079 MDMin: 6 17:05:00 -1468.817918 0.040779 MDMin: 7 17:05:00 -1468.822435 0.037047 MDMin: 8 17:05:01 -1468.827248 0.043369 MDMin: 9 17:05:01 -1468.831379 0.089383 MDMin: 10 17:05:02 -1468.832973 0.076530 MDMin: 11 17:05:02 -1468.833575 0.033367 MDMin: 12 17:05:03 -1468.834811 0.024417 MDMin: 13 17:05:03 -1468.836338 0.025716 MDMin: 14 17:05:03 -1468.837893 0.045548 MDMin: 15 17:05:03 -1468.838964 0.049670 MDMin: 16 17:05:03 -1468.839454 0.021019 MDMin: 17 17:05:03 -1468.840166 0.017664 MDMin: 18 17:05:04 -1468.841033 0.024213 MDMin: 19 17:05:04 -1468.841929 0.044227 MDMin: 20 17:05:04 -1468.842453 0.035460 MDMin: 21 17:05:04 -1468.842735 0.013916 MDMin: 22 17:05:04 -1468.843186 0.013636 MDMin: 23 17:05:04 -1468.843759 0.016564 MDMin: 24 17:05:04 -1468.844403 0.037131 MDMin: 25 17:05:04 -1468.844795 0.043202 MDMin: 26 17:05:05 -1468.844930 0.011387 MDMin: 27 17:05:05 -1468.845210 0.010808 MDMin: 28 17:05:05 -1468.845575 0.012700 MDMin: 29 17:05:05 -1468.845983 0.027864 MDMin: 30 17:05:05 -1468.846230 0.032495 MDMin: 31 17:05:05 -1468.846318 0.009274 MDMin: 32 17:05:05 -1468.846500 0.008689 MDMin: 33 17:05:05 -1468.846735 0.008702 MDMin: 34 17:05:05 -1468.846990 0.019724 MDMin: 35 17:05:05 -1468.847169 0.026912 MDMin: 36 17:05:05 -1468.847222 0.007393 MDMin: 37 17:05:06 -1468.847333 0.007400 MDMin: 38 17:05:06 -1468.847474 0.007708 MDMin: 39 17:05:06 -1468.847629 0.016457 MDMin: 40 17:05:06 -1468.847719 0.016695 MDMin: 41 17:05:06 -1468.847760 0.005768 MDMin: 42 17:05:06 -1468.847833 0.005499 MDMin: 43 17:05:06 -1468.847927 0.005223 MDMin: 44 17:05:07 -1468.848042 0.006014 MDMin: 45 17:05:07 -1468.848161 0.015368 MDMin: 46 17:05:07 -1468.848212 0.020328 MDMin: 47 17:05:08 -1468.848221 0.012030 MDMin: 48 17:05:08 -1468.848251 0.005048 MDMin: 49 17:05:09 -1468.848282 0.004452 MDMin: 50 17:05:09 -1468.848321 0.004178 MDMin: 51 17:05:10 -1468.848365 0.007335 MDMin: 52 17:05:10 -1468.848396 0.007255 MDMin: 53 17:05:11 -1468.848415 0.003437 MDMin: 54 17:05:11 -1468.848438 0.003182 MDMin: 55 17:05:11 -1468.848465 0.003114 MDMin: 56 17:05:11 -1468.848498 0.004444 MDMin: 57 17:05:11 -1468.848520 0.005892 MDMin: 58 17:05:11 -1468.848532 0.002607 MDMin: 59 17:05:11 -1468.848547 0.002470 MDMin: 60 17:05:11 -1468.848566 0.002364 MDMin: 61 17:05:11 -1468.848590 0.002830 MDMin: 62 17:05:11 -1468.848607 0.004278 MDMin: 63 17:05:11 -1468.848616 0.002085 MDMin: 64 17:05:11 -1468.848626 0.002001 MDMin: 65 17:05:12 -1468.848640 0.001962 MDMin: 66 17:05:12 -1468.848654 0.002244 MDMin: 67 17:05:12 -1468.848668 0.002896 MDMin: 68 17:05:12 -1468.848673 0.001658 MDMin: 69 17:05:12 -1468.848679 0.001710 MDMin: 70 17:05:12 -1468.848687 0.001648 MDMin: 71 17:05:12 -1468.848695 0.002532 MDMin: 72 17:05:12 -1468.848702 0.002999 MDMin: 73 17:05:12 -1468.848705 0.001519 MDMin: 74 17:05:12 -1468.848710 0.001408 MDMin: 75 17:05:12 -1468.848716 0.001574 MDMin: 76 17:05:12 -1468.848722 0.002913 MDMin: 77 17:05:12 -1468.848729 0.003323 MDMin: 78 17:05:12 -1468.848732 0.002805 MDMin: 79 17:05:12 -1468.848737 0.002295 MDMin: 80 17:05:12 -1468.848743 0.001947 MDMin: 81 17:05:13 -1468.848749 0.002060 MDMin: 82 17:05:13 -1468.848755 0.001633 MDMin: 83 17:05:13 -1468.848758 0.001410 MDMin: 84 17:05:13 -1468.848761 0.001591 MDMin: 85 17:05:13 -1468.848765 0.001532 MDMin: 86 17:05:13 -1468.848770 0.001230 MDMin: 87 17:05:13 -1468.848774 0.001512 MDMin: 88 17:05:13 -1468.848776 0.001240 MDMin: 89 17:05:13 -1468.848779 0.001065 MDMin: 90 17:05:13 -1468.848782 0.000935 Optimization terminated successfully. Current function value: 1468.843871 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6917982424545244 Migration Energy: 0.81433024279454 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:05:15 -2876.183569 1.433893 MDMin: 1 17:05:16 -2876.336508 1.074168 MDMin: 2 17:05:16 -2876.557860 0.350004 MDMin: 3 17:05:16 -2876.655341 0.128087 MDMin: 4 17:05:16 -2876.688675 0.159374 MDMin: 5 17:05:16 -2876.697828 0.082831 MDMin: 6 17:05:16 -2876.701204 0.040908 MDMin: 7 17:05:16 -2876.705345 0.035924 MDMin: 8 17:05:16 -2876.709631 0.042185 MDMin: 9 17:05:17 -2876.713113 0.088400 MDMin: 10 17:05:17 -2876.714195 0.050149 MDMin: 11 17:05:17 -2876.714798 0.024571 MDMin: 12 17:05:17 -2876.715852 0.019199 MDMin: 13 17:05:17 -2876.717216 0.023247 MDMin: 14 17:05:17 -2876.718683 0.049648 MDMin: 15 17:05:17 -2876.719623 0.064246 MDMin: 16 17:05:17 -2876.719925 0.016360 MDMin: 17 17:05:17 -2876.720555 0.017469 MDMin: 18 17:05:17 -2876.721362 0.019593 MDMin: 19 17:05:17 -2876.722200 0.035736 MDMin: 20 17:05:17 -2876.722749 0.036982 MDMin: 21 17:05:18 -2876.723018 0.011780 MDMin: 22 17:05:18 -2876.723442 0.012826 MDMin: 23 17:05:18 -2876.724000 0.015427 MDMin: 24 17:05:18 -2876.724614 0.034193 MDMin: 25 17:05:18 -2876.725053 0.042284 MDMin: 26 17:05:18 -2876.725219 0.009930 MDMin: 27 17:05:18 -2876.725525 0.009496 MDMin: 28 17:05:18 -2876.725935 0.009000 MDMin: 29 17:05:18 -2876.726455 0.011781 MDMin: 30 17:05:18 -2876.726993 0.030668 MDMin: 31 17:05:18 -2876.727277 0.047059 MDMin: 32 17:05:18 -2876.727327 0.026862 MDMin: 33 17:05:18 -2876.727482 0.011739 MDMin: 34 17:05:19 -2876.727650 0.009874 MDMin: 35 17:05:19 -2876.727857 0.010583 MDMin: 36 17:05:19 -2876.728095 0.014949 MDMin: 37 17:05:19 -2876.728290 0.019799 MDMin: 38 17:05:19 -2876.728407 0.009648 MDMin: 39 17:05:19 -2876.728534 0.007721 MDMin: 40 17:05:19 -2876.728689 0.007136 MDMin: 41 17:05:19 -2876.728873 0.011712 MDMin: 42 17:05:19 -2876.729027 0.012816 MDMin: 43 17:05:19 -2876.729117 0.007721 MDMin: 44 17:05:19 -2876.729207 0.005921 MDMin: 45 17:05:19 -2876.729318 0.006358 MDMin: 46 17:05:19 -2876.729445 0.009967 MDMin: 47 17:05:20 -2876.729557 0.013320 MDMin: 48 17:05:20 -2876.729617 0.007460 MDMin: 49 17:05:20 -2876.729681 0.005083 MDMin: 50 17:05:20 -2876.729767 0.005770 MDMin: 51 17:05:20 -2876.729862 0.008445 MDMin: 52 17:05:20 -2876.729944 0.011437 MDMin: 53 17:05:20 -2876.729991 0.005692 MDMin: 54 17:05:20 -2876.730042 0.004559 MDMin: 55 17:05:20 -2876.730107 0.004611 MDMin: 56 17:05:20 -2876.730185 0.006332 MDMin: 57 17:05:20 -2876.730249 0.009342 MDMin: 58 17:05:20 -2876.730286 0.004355 MDMin: 59 17:05:20 -2876.730325 0.003866 MDMin: 60 17:05:21 -2876.730373 0.003808 MDMin: 61 17:05:21 -2876.730433 0.005153 MDMin: 62 17:05:21 -2876.730484 0.006658 MDMin: 63 17:05:21 -2876.730513 0.004187 MDMin: 64 17:05:21 -2876.730541 0.003380 MDMin: 65 17:05:21 -2876.730577 0.003241 MDMin: 66 17:05:21 -2876.730620 0.003668 MDMin: 67 17:05:21 -2876.730661 0.006119 MDMin: 68 17:05:21 -2876.730685 0.003780 MDMin: 69 17:05:21 -2876.730704 0.002889 MDMin: 70 17:05:21 -2876.730731 0.002850 MDMin: 71 17:05:21 -2876.730763 0.002751 MDMin: 72 17:05:22 -2876.730795 0.004090 MDMin: 73 17:05:22 -2876.730818 0.003778 MDMin: 74 17:05:22 -2876.730831 0.002524 MDMin: 75 17:05:22 -2876.730850 0.002422 MDMin: 76 17:05:22 -2876.730873 0.002378 MDMin: 77 17:05:22 -2876.730903 0.002307 MDMin: 78 17:05:22 -2876.730927 0.002981 MDMin: 79 17:05:22 -2876.730936 0.002114 MDMin: 80 17:05:22 -2876.730948 0.002070 MDMin: 81 17:05:22 -2876.730966 0.001983 MDMin: 82 17:05:22 -2876.730984 0.002227 MDMin: 83 17:05:22 -2876.731003 0.004119 MDMin: 84 17:05:22 -2876.731010 0.001836 MDMin: 85 17:05:23 -2876.731019 0.001778 MDMin: 86 17:05:23 -2876.731030 0.001712 MDMin: 87 17:05:23 -2876.731043 0.002796 MDMin: 88 17:05:23 -2876.731055 0.004487 MDMin: 89 17:05:23 -2876.731061 0.001627 MDMin: 90 17:05:23 -2876.731068 0.001540 MDMin: 91 17:05:23 -2876.731077 0.001573 MDMin: 92 17:05:23 -2876.731088 0.002557 MDMin: 93 17:05:23 -2876.731096 0.003801 MDMin: 94 17:05:23 -2876.731101 0.001410 MDMin: 95 17:05:23 -2876.731107 0.001432 MDMin: 96 17:05:23 -2876.731115 0.001370 MDMin: 97 17:05:24 -2876.731123 0.002154 MDMin: 98 17:05:24 -2876.731130 0.003144 MDMin: 99 17:05:24 -2876.731134 0.001326 MDMin: 100 17:05:24 -2876.731139 0.001237 MDMin: 101 17:05:24 -2876.731145 0.001288 MDMin: 102 17:05:24 -2876.731152 0.001528 MDMin: 103 17:05:24 -2876.731158 0.002744 MDMin: 104 17:05:24 -2876.731161 0.001158 MDMin: 105 17:05:24 -2876.731165 0.001169 MDMin: 106 17:05:24 -2876.731169 0.001426 MDMin: 107 17:05:24 -2876.731174 0.001871 MDMin: 108 17:05:24 -2876.731180 0.001542 MDMin: 109 17:05:24 -2876.731183 0.001276 MDMin: 110 17:05:25 -2876.731185 0.001029 MDMin: 111 17:05:25 -2876.731188 0.001065 MDMin: 112 17:05:25 -2876.731192 0.001019 MDMin: 113 17:05:25 -2876.731196 0.001470 MDMin: 114 17:05:25 -2876.731199 0.001704 MDMin: 115 17:05:25 -2876.731200 0.000966 Optimization terminated successfully. Current function value: 2876.726260 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6870616782248362 Migration Energy: 0.816678031959782 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:05:27 -4976.463664 1.438035 MDMin: 1 17:05:27 -4976.617441 1.076476 MDMin: 2 17:05:27 -4976.839597 0.349778 MDMin: 3 17:05:27 -4976.937232 0.128138 MDMin: 4 17:05:27 -4976.970601 0.159729 MDMin: 5 17:05:27 -4976.979736 0.083067 MDMin: 6 17:05:27 -4976.983085 0.041034 MDMin: 7 17:05:27 -4976.987188 0.036039 MDMin: 8 17:05:28 -4976.991401 0.042152 MDMin: 9 17:05:28 -4976.994736 0.088202 MDMin: 10 17:05:28 -4976.995671 0.041493 MDMin: 11 17:05:28 -4976.996298 0.022948 MDMin: 12 17:05:28 -4976.997295 0.018608 MDMin: 13 17:05:28 -4976.998554 0.024194 MDMin: 14 17:05:28 -4976.999798 0.050518 MDMin: 15 17:05:29 -4977.000424 0.045792 MDMin: 16 17:05:29 -4977.000694 0.014000 MDMin: 17 17:05:29 -4977.001238 0.013340 MDMin: 18 17:05:29 -4977.001968 0.013632 MDMin: 19 17:05:29 -4977.002774 0.029328 MDMin: 20 17:05:29 -4977.003403 0.044318 MDMin: 21 17:05:29 -4977.003589 0.010618 MDMin: 22 17:05:29 -4977.003952 0.010715 MDMin: 23 17:05:29 -4977.004435 0.011403 MDMin: 24 17:05:29 -4977.004958 0.020389 MDMin: 25 17:05:30 -4977.005359 0.027718 MDMin: 26 17:05:30 -4977.005512 0.008342 MDMin: 27 17:05:30 -4977.005770 0.008218 MDMin: 28 17:05:30 -4977.006123 0.009200 MDMin: 29 17:05:30 -4977.006525 0.022677 MDMin: 30 17:05:30 -4977.006869 0.042266 MDMin: 31 17:05:30 -4977.006979 0.006968 MDMin: 32 17:05:30 -4977.007162 0.006945 MDMin: 33 17:05:30 -4977.007418 0.006448 MDMin: 34 17:05:30 -4977.007727 0.009407 MDMin: 35 17:05:31 -4977.008059 0.018463 MDMin: 36 17:05:31 -4977.008234 0.020007 MDMin: 37 17:05:31 -4977.008293 0.007398 MDMin: 38 17:05:31 -4977.008425 0.005512 MDMin: 39 17:05:31 -4977.008599 0.006702 MDMin: 40 17:05:31 -4977.008807 0.009907 MDMin: 41 17:05:31 -4977.008983 0.014151 MDMin: 42 17:05:31 -4977.009070 0.006279 MDMin: 43 17:05:31 -4977.009167 0.004932 MDMin: 44 17:05:32 -4977.009295 0.004603 MDMin: 45 17:05:32 -4977.009446 0.005632 MDMin: 46 17:05:32 -4977.009595 0.008096 MDMin: 47 17:05:32 -4977.009680 0.005741 MDMin: 48 17:05:32 -4977.009745 0.004205 MDMin: 49 17:05:32 -4977.009834 0.004242 MDMin: 50 17:05:32 -4977.009951 0.004104 MDMin: 51 17:05:32 -4977.010073 0.008961 MDMin: 52 17:05:32 -4977.010153 0.011686 MDMin: 53 17:05:32 -4977.010194 0.003853 MDMin: 54 17:05:33 -4977.010260 0.003767 MDMin: 55 17:05:33 -4977.010347 0.005404 MDMin: 56 17:05:33 -4977.010456 0.009319 MDMin: 57 17:05:33 -4977.010541 0.014958 MDMin: 58 17:05:33 -4977.010570 0.003502 MDMin: 59 17:05:33 -4977.010623 0.003435 MDMin: 60 17:05:33 -4977.010694 0.003893 MDMin: 61 17:05:33 -4977.010788 0.003288 MDMin: 62 17:05:33 -4977.010889 0.006056 MDMin: 63 17:05:34 -4977.010957 0.011847 MDMin: 64 17:05:34 -4977.010973 0.004726 MDMin: 65 17:05:34 -4977.011012 0.003383 MDMin: 66 17:05:34 -4977.011057 0.003412 MDMin: 67 17:05:34 -4977.011102 0.003858 MDMin: 68 17:05:34 -4977.011147 0.004618 MDMin: 69 17:05:34 -4977.011181 0.003687 MDMin: 70 17:05:34 -4977.011213 0.002787 MDMin: 71 17:05:34 -4977.011247 0.002991 MDMin: 72 17:05:34 -4977.011285 0.004740 MDMin: 73 17:05:35 -4977.011320 0.006737 MDMin: 74 17:05:35 -4977.011345 0.005788 MDMin: 75 17:05:35 -4977.011368 0.004418 MDMin: 76 17:05:35 -4977.011395 0.004388 MDMin: 77 17:05:35 -4977.011424 0.005290 MDMin: 78 17:05:35 -4977.011450 0.005900 MDMin: 79 17:05:35 -4977.011471 0.004698 MDMin: 80 17:05:35 -4977.011492 0.003214 MDMin: 81 17:05:35 -4977.011515 0.003913 MDMin: 82 17:05:35 -4977.011541 0.004457 MDMin: 83 17:05:36 -4977.011564 0.005650 MDMin: 84 17:05:36 -4977.011582 0.003483 MDMin: 85 17:05:36 -4977.011600 0.003127 MDMin: 86 17:05:36 -4977.011620 0.002940 MDMin: 87 17:05:36 -4977.011642 0.004365 MDMin: 88 17:05:36 -4977.011662 0.004184 MDMin: 89 17:05:36 -4977.011677 0.003377 MDMin: 90 17:05:36 -4977.011693 0.002285 MDMin: 91 17:05:36 -4977.011711 0.002849 MDMin: 92 17:05:37 -4977.011729 0.003146 MDMin: 93 17:05:37 -4977.011746 0.004009 MDMin: 94 17:05:37 -4977.011759 0.002496 MDMin: 95 17:05:37 -4977.011772 0.002268 MDMin: 96 17:05:37 -4977.011787 0.002183 MDMin: 97 17:05:37 -4977.011802 0.003223 MDMin: 98 17:05:37 -4977.011816 0.003105 MDMin: 99 17:05:37 -4977.011827 0.002595 MDMin: 100 17:05:37 -4977.011838 0.001840 MDMin: 101 17:05:37 -4977.011850 0.002271 MDMin: 102 17:05:38 -4977.011863 0.002565 MDMin: 103 17:05:38 -4977.011875 0.003190 MDMin: 104 17:05:38 -4977.011884 0.001932 MDMin: 105 17:05:38 -4977.011893 0.001765 MDMin: 106 17:05:38 -4977.011904 0.001735 MDMin: 107 17:05:38 -4977.011915 0.002591 MDMin: 108 17:05:38 -4977.011925 0.002437 MDMin: 109 17:05:38 -4977.011932 0.001854 MDMin: 110 17:05:38 -4977.011940 0.001383 MDMin: 111 17:05:39 -4977.011949 0.001806 MDMin: 112 17:05:39 -4977.011959 0.002190 MDMin: 113 17:05:39 -4977.011966 0.002690 MDMin: 114 17:05:39 -4977.011972 0.001501 MDMin: 115 17:05:39 -4977.011979 0.001379 MDMin: 116 17:05:39 -4977.011987 0.001488 MDMin: 117 17:05:39 -4977.011995 0.002420 MDMin: 118 17:05:39 -4977.012001 0.002385 MDMin: 119 17:05:39 -4977.012006 0.001458 MDMin: 120 17:05:40 -4977.012012 0.001216 MDMin: 121 17:05:40 -4977.012018 0.001353 MDMin: 122 17:05:40 -4977.012026 0.001741 MDMin: 123 17:05:40 -4977.012032 0.002401 MDMin: 124 17:05:40 -4977.012036 0.001178 MDMin: 125 17:05:40 -4977.012041 0.001097 MDMin: 126 17:05:40 -4977.012046 0.001136 MDMin: 127 17:05:40 -4977.012053 0.001231 MDMin: 128 17:05:40 -4977.012058 0.001781 MDMin: 129 17:05:41 -4977.012062 0.001063 MDMin: 130 17:05:41 -4977.012066 0.001055 MDMin: 131 17:05:41 -4977.012070 0.000999 Optimization terminated successfully. Current function value: 4977.007116 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6848937745789954 Migration Energy: 0.8179891854579182 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.81433024279454, 1.6917982424545244] [5, 0.816678031959782, 1.6870616782248362] [6, 0.8179891854579182, 1.6848937745789954] [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: [0.81433024279454, 0.816678031959782] Fitting Results: (array([ 0.81914129, -0.30790678]), 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: [0.816678031959782, 0.8179891854579182] Fitting Results: (array([ 0.81979022, -0.38902357]), 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: [0.81433024279454, 0.816678031959782, 0.8179891854579182] Fitting Results: (array([ 0.81942669, -0.32853461]), array([2.2824099e-08]), 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: [1.6917982424545244, 1.6870616782248362] Fitting Results: (array([1.68209217, 0.62118875]), 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: [1.6870616782248362, 1.6848937745789954] Fitting Results: (array([1.68191588, 0.64322416]), 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: [1.6917982424545244, 1.6870616782248362, 1.6848937745789954] Fitting Results: (array([1.68201464, 0.62679231]), array([1.68428002e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.819790220482831, 0.0003652061658412974] Vacancy Formation Energy: [1.681915884955588, 0.00010180558991659161] FIRE Uncertainty: 2.4747376301093027e-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" 0.819790220482831 "source-unit" "eV" "source-std-uncert-value" 0.0003652061658412974 } "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" 3.9200000464916234 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200000464916234 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200000464916234 "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" 1.681915884955588 "source-unit" "eV" "source-std-uncert-value" 0.00010180558991659161 } "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" 3.9200000464916234 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200000464916234 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200000464916234 "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" -23.079999997370216 "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" 3.9200000464916234 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200000464916234 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200000464916234 "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" ] } } ]