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: Co EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 hcp [2.505967091768981, 4.09222712469354] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:09:16 -1094.463405 2.517373 MDMin: 1 15:09:16 -1094.885798 1.551496 MDMin: 2 15:09:17 -1095.240180 0.380361 MDMin: 3 15:09:18 -1095.313679 0.327788 MDMin: 4 15:09:18 -1095.343304 0.167698 MDMin: 5 15:09:19 -1095.358247 0.155008 MDMin: 6 15:09:19 -1095.366994 0.096688 MDMin: 7 15:09:20 -1095.372489 0.101391 MDMin: 8 15:09:20 -1095.376315 0.103079 MDMin: 9 15:09:21 -1095.379143 0.084329 MDMin: 10 15:09:22 -1095.380938 0.084744 MDMin: 11 15:09:22 -1095.382261 0.089344 MDMin: 12 15:09:23 -1095.383212 0.098399 MDMin: 13 15:09:23 -1095.383940 0.094421 MDMin: 14 15:09:24 -1095.384636 0.092341 MDMin: 15 15:09:25 -1095.385283 0.105209 MDMin: 16 15:09:25 -1095.385790 0.094433 MDMin: 17 15:09:26 -1095.386202 0.069558 MDMin: 18 15:09:26 -1095.386622 0.069458 MDMin: 19 15:09:27 -1095.387039 0.073730 MDMin: 20 15:09:28 -1095.387379 0.069844 MDMin: 21 15:09:28 -1095.387657 0.048178 MDMin: 22 15:09:29 -1095.387947 0.045090 MDMin: 23 15:09:29 -1095.388245 0.056164 MDMin: 24 15:09:30 -1095.388491 0.053299 MDMin: 25 15:09:30 -1095.388683 0.040004 MDMin: 26 15:09:31 -1095.388886 0.034451 MDMin: 27 15:09:32 -1095.389104 0.045684 MDMin: 28 15:09:32 -1095.389289 0.046873 MDMin: 29 15:09:33 -1095.389426 0.033734 MDMin: 30 15:09:33 -1095.389570 0.027260 MDMin: 31 15:09:34 -1095.389731 0.036609 MDMin: 32 15:09:34 -1095.389875 0.041403 MDMin: 33 15:09:35 -1095.389979 0.030192 MDMin: 34 15:09:36 -1095.390081 0.022090 MDMin: 35 15:09:36 -1095.390202 0.028982 MDMin: 36 15:09:37 -1095.390318 0.036070 MDMin: 37 15:09:37 -1095.390400 0.029124 MDMin: 38 15:09:38 -1095.390474 0.018400 MDMin: 39 15:09:38 -1095.390564 0.022529 MDMin: 40 15:09:39 -1095.390658 0.030443 MDMin: 41 15:09:39 -1095.390729 0.029753 MDMin: 42 15:09:40 -1095.390782 0.015706 MDMin: 43 15:09:41 -1095.390849 0.017293 MDMin: 44 15:09:41 -1095.390927 0.024752 MDMin: 45 15:09:42 -1095.390990 0.030419 MDMin: 46 15:09:42 -1095.391031 0.014399 MDMin: 47 15:09:43 -1095.391080 0.013693 MDMin: 48 15:09:43 -1095.391143 0.019515 MDMin: 49 15:09:44 -1095.391199 0.028859 MDMin: 50 15:09:44 -1095.391233 0.015566 MDMin: 51 15:09:45 -1095.391269 0.011525 MDMin: 52 15:09:46 -1095.391316 0.014728 MDMin: 53 15:09:46 -1095.391365 0.024429 MDMin: 54 15:09:47 -1095.391397 0.019241 MDMin: 55 15:09:47 -1095.391422 0.009517 MDMin: 56 15:09:48 -1095.391457 0.010195 MDMin: 57 15:09:48 -1095.391499 0.018748 MDMin: 58 15:09:49 -1095.391532 0.023455 MDMin: 59 15:09:49 -1095.391550 0.008171 MDMin: 60 15:09:50 -1095.391576 0.007294 MDMin: 61 15:09:51 -1095.391611 0.013810 MDMin: 62 15:09:51 -1095.391644 0.023338 MDMin: 63 15:09:52 -1095.391660 0.010681 MDMin: 64 15:09:52 -1095.391677 0.006273 MDMin: 65 15:09:53 -1095.391702 0.009685 MDMin: 66 15:09:53 -1095.391730 0.017549 MDMin: 67 15:09:54 -1095.391748 0.016788 MDMin: 68 15:09:54 -1095.391759 0.004100 MDMin: 69 15:09:55 -1095.391777 0.005207 MDMin: 70 15:09:56 -1095.391802 0.010475 MDMin: 71 15:09:56 -1095.391825 0.021826 MDMin: 72 15:09:57 -1095.391834 0.006052 MDMin: 73 15:09:57 -1095.391846 0.004611 MDMin: 74 15:09:58 -1095.391863 0.007183 MDMin: 75 15:09:58 -1095.391882 0.015510 MDMin: 76 15:09:59 -1095.391893 0.012863 MDMin: 77 15:10:00 -1095.391900 0.002307 MDMin: 78 15:10:00 -1095.391912 0.002571 MDMin: 79 15:10:01 -1095.391929 0.006414 MDMin: 80 15:10:01 -1095.391948 0.017300 MDMin: 81 15:10:02 -1095.391955 0.009982 MDMin: 82 15:10:02 -1095.391959 0.000969 Optimization terminated successfully. Current function value: 1095.387275 Iterations: 15 Function evaluations: 30 Formation Energy: 1.831392259999575 Migration Energy: 0.8749849695479952 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:10:08 -1897.081278 2.526356 MDMin: 1 15:10:09 -1897.506342 1.554236 MDMin: 2 15:10:10 -1897.861254 0.380551 MDMin: 3 15:10:10 -1897.933522 0.326873 MDMin: 4 15:10:11 -1897.962170 0.166501 MDMin: 5 15:10:11 -1897.976370 0.147296 MDMin: 6 15:10:12 -1897.984592 0.092966 MDMin: 7 15:10:13 -1897.989798 0.099598 MDMin: 8 15:10:13 -1897.993572 0.097059 MDMin: 9 15:10:14 -1897.996368 0.079836 MDMin: 10 15:10:14 -1897.998269 0.086476 MDMin: 11 15:10:15 -1897.999668 0.096322 MDMin: 12 15:10:16 -1898.000650 0.099863 MDMin: 13 15:10:16 -1898.001445 0.094971 MDMin: 14 15:10:17 -1898.002219 0.096713 MDMin: 15 15:10:17 -1898.002917 0.106327 MDMin: 16 15:10:18 -1898.003462 0.094783 MDMin: 17 15:10:19 -1898.003930 0.073185 MDMin: 18 15:10:19 -1898.004412 0.075940 MDMin: 19 15:10:20 -1898.004873 0.079300 MDMin: 20 15:10:20 -1898.005246 0.069754 MDMin: 21 15:10:21 -1898.005568 0.051573 MDMin: 22 15:10:22 -1898.005907 0.049862 MDMin: 23 15:10:22 -1898.006241 0.061661 MDMin: 24 15:10:23 -1898.006511 0.054481 MDMin: 25 15:10:23 -1898.006735 0.042105 MDMin: 26 15:10:24 -1898.006975 0.039320 MDMin: 27 15:10:25 -1898.007221 0.050287 MDMin: 28 15:10:25 -1898.007421 0.047244 MDMin: 29 15:10:26 -1898.007579 0.034224 MDMin: 30 15:10:26 -1898.007749 0.030542 MDMin: 31 15:10:27 -1898.007933 0.040481 MDMin: 32 15:10:28 -1898.008086 0.041697 MDMin: 33 15:10:28 -1898.008201 0.028858 MDMin: 34 15:10:29 -1898.008322 0.024012 MDMin: 35 15:10:29 -1898.008460 0.032345 MDMin: 36 15:10:30 -1898.008582 0.037028 MDMin: 37 15:10:31 -1898.008669 0.025914 MDMin: 38 15:10:31 -1898.008757 0.019396 MDMin: 39 15:10:32 -1898.008861 0.025539 MDMin: 40 15:10:32 -1898.008960 0.032324 MDMin: 41 15:10:33 -1898.009030 0.025207 MDMin: 42 15:10:34 -1898.009093 0.016144 MDMin: 43 15:10:34 -1898.009171 0.019791 MDMin: 44 15:10:35 -1898.009253 0.027260 MDMin: 45 15:10:35 -1898.009314 0.026102 MDMin: 46 15:10:36 -1898.009360 0.013795 MDMin: 47 15:10:37 -1898.009419 0.015148 MDMin: 48 15:10:37 -1898.009487 0.022135 MDMin: 49 15:10:38 -1898.009543 0.027057 MDMin: 50 15:10:38 -1898.009579 0.012758 MDMin: 51 15:10:39 -1898.009623 0.012048 MDMin: 52 15:10:40 -1898.009679 0.017483 MDMin: 53 15:10:40 -1898.009730 0.025856 MDMin: 54 15:10:41 -1898.009761 0.014132 MDMin: 55 15:10:42 -1898.009793 0.010293 MDMin: 56 15:10:42 -1898.009836 0.013273 MDMin: 57 15:10:43 -1898.009881 0.021933 MDMin: 58 15:10:43 -1898.009912 0.017839 MDMin: 59 15:10:44 -1898.009935 0.008714 MDMin: 60 15:10:45 -1898.009968 0.009368 MDMin: 61 15:10:45 -1898.010008 0.016963 MDMin: 62 15:10:46 -1898.010040 0.021715 MDMin: 63 15:10:47 -1898.010058 0.008078 MDMin: 64 15:10:47 -1898.010084 0.007110 MDMin: 65 15:10:48 -1898.010118 0.012805 MDMin: 66 15:10:48 -1898.010150 0.021241 MDMin: 67 15:10:49 -1898.010167 0.011004 MDMin: 68 15:10:49 -1898.010184 0.006252 MDMin: 69 15:10:50 -1898.010210 0.009086 MDMin: 70 15:10:51 -1898.010239 0.016214 MDMin: 71 15:10:51 -1898.010258 0.016779 MDMin: 72 15:10:52 -1898.010270 0.004665 MDMin: 73 15:10:52 -1898.010290 0.005536 MDMin: 74 15:10:53 -1898.010316 0.010693 MDMin: 75 15:10:54 -1898.010340 0.020483 MDMin: 76 15:10:54 -1898.010351 0.006822 MDMin: 77 15:10:55 -1898.010364 0.004986 MDMin: 78 15:10:55 -1898.010384 0.007558 MDMin: 79 15:10:56 -1898.010406 0.015340 MDMin: 80 15:10:57 -1898.010419 0.013149 MDMin: 81 15:10:57 -1898.010427 0.003274 MDMin: 82 15:10:58 -1898.010441 0.003643 MDMin: 83 15:10:58 -1898.010462 0.008430 MDMin: 84 15:10:59 -1898.010481 0.018301 MDMin: 85 15:11:00 -1898.010489 0.006707 MDMin: 86 15:11:00 -1898.010498 0.003412 MDMin: 87 15:11:01 -1898.010511 0.005352 MDMin: 88 15:11:01 -1898.010528 0.011216 MDMin: 89 15:11:02 -1898.010539 0.014457 MDMin: 90 15:11:03 -1898.010545 0.001557 MDMin: 91 15:11:03 -1898.010555 0.001861 MDMin: 92 15:11:04 -1898.010571 0.004118 MDMin: 93 15:11:04 -1898.010589 0.013313 MDMin: 94 15:11:05 -1898.010598 0.015136 MDMin: 95 15:11:06 -1898.010600 0.004604 MDMin: 96 15:11:06 -1898.010609 0.005821 MDMin: 97 15:11:07 -1898.010619 0.008780 MDMin: 98 15:11:07 -1898.010626 0.008793 MDMin: 99 15:11:08 -1898.010632 0.004234 MDMin: 100 15:11:09 -1898.010639 0.004491 MDMin: 101 15:11:09 -1898.010648 0.007018 MDMin: 102 15:11:10 -1898.010655 0.009640 MDMin: 103 15:11:10 -1898.010660 0.004588 MDMin: 104 15:11:11 -1898.010666 0.003813 MDMin: 105 15:11:12 -1898.010673 0.005459 MDMin: 106 15:11:12 -1898.010681 0.008782 MDMin: 107 15:11:13 -1898.010686 0.006067 MDMin: 108 15:11:13 -1898.010690 0.003364 MDMin: 109 15:11:14 -1898.010696 0.003936 MDMin: 110 15:11:14 -1898.010703 0.006925 MDMin: 111 15:11:15 -1898.010709 0.007962 MDMin: 112 15:11:16 -1898.010712 0.003037 MDMin: 113 15:11:16 -1898.010717 0.002875 MDMin: 114 15:11:17 -1898.010724 0.005191 MDMin: 115 15:11:17 -1898.010730 0.008398 MDMin: 116 15:11:18 -1898.010733 0.004011 MDMin: 117 15:11:19 -1898.010737 0.002543 MDMin: 118 15:11:19 -1898.010742 0.003774 MDMin: 119 15:11:20 -1898.010748 0.006645 MDMin: 120 15:11:20 -1898.010751 0.006203 MDMin: 121 15:11:21 -1898.010754 0.001990 MDMin: 122 15:11:22 -1898.010758 0.002351 MDMin: 123 15:11:22 -1898.010764 0.004481 MDMin: 124 15:11:23 -1898.010769 0.007901 MDMin: 125 15:11:24 -1898.010771 0.002529 MDMin: 126 15:11:24 -1898.010774 0.002029 MDMin: 127 15:11:25 -1898.010779 0.003225 MDMin: 128 15:11:25 -1898.010783 0.006346 MDMin: 129 15:11:26 -1898.010786 0.004735 MDMin: 130 15:11:27 -1898.010788 0.001495 MDMin: 131 15:11:27 -1898.010792 0.001726 MDMin: 132 15:11:28 -1898.010796 0.003784 MDMin: 133 15:11:29 -1898.010801 0.007065 MDMin: 134 15:11:29 -1898.010802 0.001971 MDMin: 135 15:11:30 -1898.010805 0.001494 MDMin: 136 15:11:30 -1898.010809 0.002676 MDMin: 137 15:11:31 -1898.010813 0.005414 MDMin: 138 15:11:32 -1898.010815 0.004246 MDMin: 139 15:11:32 -1898.010817 0.000927 Optimization terminated successfully. Current function value: 1898.006005 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8299253221505296 Migration Energy: 0.8803912218518235 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:11:39 -3017.222079 2.532292 MDMin: 1 15:11:40 -3017.648894 1.556279 MDMin: 2 15:11:41 -3018.004224 0.381897 MDMin: 3 15:11:41 -3018.076433 0.325849 MDMin: 4 15:11:42 -3018.104937 0.165446 MDMin: 5 15:11:43 -3018.118831 0.149502 MDMin: 6 15:11:44 -3018.126795 0.091554 MDMin: 7 15:11:44 -3018.131794 0.097086 MDMin: 8 15:11:45 -3018.135358 0.098933 MDMin: 9 15:11:46 -3018.137986 0.082850 MDMin: 10 15:11:46 -3018.139759 0.084460 MDMin: 11 15:11:47 -3018.141065 0.095409 MDMin: 12 15:11:48 -3018.142033 0.102261 MDMin: 13 15:11:48 -3018.142823 0.098848 MDMin: 14 15:11:49 -3018.143571 0.096710 MDMin: 15 15:11:49 -3018.144255 0.102020 MDMin: 16 15:11:50 -3018.144814 0.097569 MDMin: 17 15:11:51 -3018.145295 0.078029 MDMin: 18 15:11:51 -3018.145776 0.076876 MDMin: 19 15:11:52 -3018.146242 0.077317 MDMin: 20 15:11:53 -3018.146639 0.071025 MDMin: 21 15:11:53 -3018.146984 0.055993 MDMin: 22 15:11:54 -3018.147334 0.052298 MDMin: 23 15:11:55 -3018.147680 0.061169 MDMin: 24 15:11:55 -3018.147977 0.056781 MDMin: 25 15:11:56 -3018.148228 0.047071 MDMin: 26 15:11:57 -3018.148482 0.042502 MDMin: 27 15:11:57 -3018.148742 0.050462 MDMin: 28 15:11:58 -3018.148967 0.049089 MDMin: 29 15:11:58 -3018.149151 0.039660 MDMin: 30 15:11:59 -3018.149337 0.034401 MDMin: 31 15:12:00 -3018.149532 0.041355 MDMin: 32 15:12:00 -3018.149705 0.042856 MDMin: 33 15:12:01 -3018.149844 0.034451 MDMin: 34 15:12:02 -3018.149979 0.028224 MDMin: 35 15:12:02 -3018.150126 0.033798 MDMin: 36 15:12:03 -3018.150263 0.037551 MDMin: 37 15:12:04 -3018.150370 0.031128 MDMin: 38 15:12:04 -3018.150469 0.023624 MDMin: 39 15:12:05 -3018.150580 0.027489 MDMin: 40 15:12:06 -3018.150690 0.032656 MDMin: 41 15:12:06 -3018.150775 0.029277 MDMin: 42 15:12:07 -3018.150849 0.020275 MDMin: 43 15:12:07 -3018.150933 0.022265 MDMin: 44 15:12:08 -3018.151021 0.027938 MDMin: 45 15:12:09 -3018.151092 0.028291 MDMin: 46 15:12:09 -3018.151148 0.018019 MDMin: 47 15:12:10 -3018.151212 0.018129 MDMin: 48 15:12:11 -3018.151283 0.023423 MDMin: 49 15:12:11 -3018.151344 0.027288 MDMin: 50 15:12:12 -3018.151389 0.016997 MDMin: 51 15:12:13 -3018.151437 0.015133 MDMin: 52 15:12:13 -3018.151494 0.019229 MDMin: 53 15:12:14 -3018.151547 0.025386 MDMin: 54 15:12:14 -3018.151585 0.017448 MDMin: 55 15:12:15 -3018.151621 0.013091 MDMin: 56 15:12:16 -3018.151666 0.015398 MDMin: 57 15:12:16 -3018.151712 0.022347 MDMin: 58 15:12:17 -3018.151747 0.019119 MDMin: 59 15:12:18 -3018.151774 0.011652 MDMin: 60 15:12:18 -3018.151809 0.012089 MDMin: 61 15:12:19 -3018.151850 0.018702 MDMin: 62 15:12:20 -3018.151882 0.020824 MDMin: 63 15:12:20 -3018.151905 0.011086 MDMin: 64 15:12:21 -3018.151932 0.009803 MDMin: 65 15:12:22 -3018.151966 0.015158 MDMin: 66 15:12:22 -3018.151997 0.020682 MDMin: 67 15:12:23 -3018.152017 0.012339 MDMin: 68 15:12:23 -3018.152038 0.008569 MDMin: 69 15:12:24 -3018.152065 0.011875 MDMin: 70 15:12:25 -3018.152094 0.018084 MDMin: 71 15:12:25 -3018.152113 0.015392 MDMin: 72 15:12:26 -3018.152129 0.007596 MDMin: 73 15:12:27 -3018.152151 0.008847 MDMin: 74 15:12:27 -3018.152177 0.014439 MDMin: 75 15:12:28 -3018.152198 0.018438 MDMin: 76 15:12:29 -3018.152211 0.007457 MDMin: 77 15:12:29 -3018.152228 0.007060 MDMin: 78 15:12:30 -3018.152250 0.011218 MDMin: 79 15:12:30 -3018.152272 0.018213 MDMin: 80 15:12:31 -3018.152284 0.009928 MDMin: 81 15:12:32 -3018.152297 0.006322 MDMin: 82 15:12:32 -3018.152314 0.008245 MDMin: 83 15:12:33 -3018.152334 0.014667 MDMin: 84 15:12:34 -3018.152348 0.014387 MDMin: 85 15:12:34 -3018.152358 0.005369 MDMin: 86 15:12:35 -3018.152372 0.005601 MDMin: 87 15:12:36 -3018.152390 0.010700 MDMin: 88 15:12:36 -3018.152407 0.017231 MDMin: 89 15:12:37 -3018.152415 0.006719 MDMin: 90 15:12:37 -3018.152425 0.004922 MDMin: 91 15:12:38 -3018.152440 0.007983 MDMin: 92 15:12:39 -3018.152456 0.014349 MDMin: 93 15:12:39 -3018.152466 0.011244 MDMin: 94 15:12:40 -3018.152473 0.004000 MDMin: 95 15:12:41 -3018.152484 0.004962 MDMin: 96 15:12:41 -3018.152499 0.009645 MDMin: 97 15:12:42 -3018.152512 0.015995 MDMin: 98 15:12:43 -3018.152518 0.004521 MDMin: 99 15:12:43 -3018.152527 0.004066 MDMin: 100 15:12:44 -3018.152540 0.006989 MDMin: 101 15:12:44 -3018.152552 0.013922 MDMin: 102 15:12:45 -3018.152559 0.009024 MDMin: 103 15:12:46 -3018.152565 0.003259 MDMin: 104 15:12:46 -3018.152574 0.003952 MDMin: 105 15:12:47 -3018.152587 0.008528 MDMin: 106 15:12:48 -3018.152597 0.014688 MDMin: 107 15:12:48 -3018.152602 0.003666 MDMin: 108 15:12:49 -3018.152609 0.003159 MDMin: 109 15:12:50 -3018.152619 0.006010 MDMin: 110 15:12:50 -3018.152630 0.012437 MDMin: 111 15:12:51 -3018.152635 0.008494 MDMin: 112 15:12:51 -3018.152640 0.002219 MDMin: 113 15:12:52 -3018.152647 0.002916 MDMin: 114 15:12:53 -3018.152657 0.006378 MDMin: 115 15:12:53 -3018.152667 0.013890 MDMin: 116 15:12:54 -3018.152671 0.004398 MDMin: 117 15:12:55 -3018.152675 0.002823 MDMin: 118 15:12:55 -3018.152683 0.004293 MDMin: 119 15:12:56 -3018.152692 0.009214 MDMin: 120 15:12:57 -3018.152697 0.010008 MDMin: 121 15:12:57 -3018.152700 0.001475 MDMin: 122 15:12:58 -3018.152706 0.001645 MDMin: 123 15:12:58 -3018.152714 0.003980 MDMin: 124 15:12:59 -3018.152724 0.011128 MDMin: 125 15:13:00 -3018.152728 0.009214 MDMin: 126 15:13:00 -3018.152730 0.001214 MDMin: 127 15:13:01 -3018.152735 0.001430 MDMin: 128 15:13:02 -3018.152743 0.003596 MDMin: 129 15:13:02 -3018.152752 0.010438 MDMin: 130 15:13:03 -3018.152756 0.008693 MDMin: 131 15:13:04 -3018.152757 0.001501 MDMin: 132 15:13:04 -3018.152762 0.001780 MDMin: 133 15:13:05 -3018.152768 0.004234 MDMin: 134 15:13:06 -3018.152775 0.010291 MDMin: 135 15:13:06 -3018.152778 0.004829 MDMin: 136 15:13:07 -3018.152780 0.001367 MDMin: 137 15:13:08 -3018.152785 0.001920 MDMin: 138 15:13:08 -3018.152791 0.004422 MDMin: 139 15:13:09 -3018.152796 0.010020 MDMin: 140 15:13:10 -3018.152798 0.002764 MDMin: 141 15:13:10 -3018.152801 0.001887 MDMin: 142 15:13:11 -3018.152805 0.002993 MDMin: 143 15:13:12 -3018.152810 0.006570 MDMin: 144 15:13:12 -3018.152814 0.006891 MDMin: 145 15:13:13 -3018.152815 0.000848 Optimization terminated successfully. Current function value: 3018.147982 Iterations: 15 Function evaluations: 30 Formation Energy: 1.829206105949197 Migration Energy: 0.8828587439770672 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8749849695479952, 1.831392259999575] [6, 0.8803912218518235, 1.8299253221505296] [7, 0.8828587439770672, 1.829206105949197] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8749849695479952, 0.8803912218518235] Fitting Results: (array([ 0.88781739, -1.60405288]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8803912218518235, 0.8828587439770672] Fitting Results: (array([ 0.88705547, -1.43947858]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8749849695479952, 0.8803912218518235, 0.8828587439770672] Fitting Results: (array([ 0.88747583, -1.55628289]), array([2.25164957e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.831392259999575, 1.8299253221505296] Fitting Results: (array([1.8279103, 0.4352453]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.8299253221505296, 1.829206105949197] Fitting Results: (array([1.82798287, 0.41956921]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.831392259999575, 1.8299253221505296, 1.829206105949197] Fitting Results: (array([1.82794283, 0.43069509]), array([2.04292253e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.887055474520789, 0.00042035205375601237] Vacancy Formation Energy: [1.8279828720949622, 4.003950710518289e-05] 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" 0.887055474520789 "source-unit" "eV" "source-std-uncert-value" 0.00042035205375601237 } "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" [ "hcp" ] } "host-a" { "source-value" 2.505967091768981 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059670917689805 "source-unit" "angstrom" } "host-c" { "source-value" 4.09222712469354 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } } { "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" 1.8279828720949622 "source-unit" "eV" "source-std-uncert-value" 4.003950710518289e-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" [ "hcp" ] } "host-a" { "source-value" 2.505967091768981 "source-unit" "angstrom" } "host-b" { "source-value" 2.5059670917689805 "source-unit" "angstrom" } "host-c" { "source-value" 4.09222712469354 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.820029334041275 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.505967091768981 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5059670917689805 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09222712469354 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Co" ] } } ]