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: Ni EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000 fcc [3.5224674642086033] 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 16:02:53 -1130.031764 4.7687 MDMin: 1 16:02:54 -1131.314466 1.8950 MDMin: 2 16:02:54 -1131.456872 2.0517 MDMin: 3 16:02:55 -1131.784885 0.5393 MDMin: 4 16:02:55 -1131.785948 1.0168 MDMin: 5 16:02:56 -1131.852956 0.4606 MDMin: 6 16:02:57 -1131.855563 0.5895 MDMin: 7 16:02:58 -1131.879951 0.2187 MDMin: 8 16:02:59 -1131.885285 0.3305 MDMin: 9 16:03:00 -1131.892814 0.1464 MDMin: 10 16:03:01 -1131.897672 0.1629 MDMin: 11 16:03:03 -1131.901122 0.0569 MDMin: 12 16:03:05 -1131.905098 0.0485 MDMin: 13 16:03:06 -1131.909700 0.0966 MDMin: 14 16:03:07 -1131.912564 0.2030 MDMin: 15 16:03:08 -1131.913325 0.0594 MDMin: 16 16:03:09 -1131.914998 0.0890 MDMin: 17 16:03:10 -1131.916221 0.1014 MDMin: 18 16:03:11 -1131.916864 0.0441 MDMin: 19 16:03:12 -1131.917606 0.0439 MDMin: 20 16:03:13 -1131.918431 0.0592 MDMin: 21 16:03:15 -1131.919031 0.0668 MDMin: 22 16:03:16 -1131.919369 0.0477 MDMin: 23 16:03:18 -1131.919761 0.0484 MDMin: 24 16:03:19 -1131.920178 0.0600 MDMin: 25 16:03:21 -1131.920479 0.0497 MDMin: 26 16:03:22 -1131.920692 0.0259 MDMin: 27 16:03:23 -1131.920952 0.0277 MDMin: 28 16:03:25 -1131.921233 0.0494 MDMin: 29 16:03:26 -1131.921418 0.0564 MDMin: 30 16:03:27 -1131.921529 0.0256 MDMin: 31 16:03:29 -1131.921671 0.0287 MDMin: 32 16:03:30 -1131.921822 0.0443 MDMin: 33 16:03:32 -1131.921925 0.0378 MDMin: 34 16:03:34 -1131.921999 0.0192 MDMin: 35 16:03:35 -1131.922095 0.0253 MDMin: 36 16:03:36 -1131.922193 0.0480 MDMin: 37 16:03:38 -1131.922251 0.0417 MDMin: 38 16:03:39 -1131.922292 0.0170 MDMin: 39 16:03:40 -1131.922354 0.0213 MDMin: 40 16:03:41 -1131.922422 0.0371 MDMin: 41 16:03:42 -1131.922460 0.0311 MDMin: 42 16:03:44 -1131.922486 0.0086 MDMin: 43 16:03:45 -1131.922531 0.0126 MDMin: 44 16:03:47 -1131.922587 0.0293 MDMin: 45 16:03:48 -1131.922618 0.0361 MDMin: 46 16:03:50 -1131.922630 0.0049 MDMin: 47 16:03:51 -1131.922663 0.0041 MDMin: 48 16:03:53 -1131.922710 0.0115 MDMin: 49 16:03:54 -1131.922750 0.0426 MDMin: 50 16:03:55 -1131.922757 0.0053 MDMin: 51 16:03:55 -1131.922769 0.0067 MDMin: 52 16:03:56 -1131.922788 0.0202 MDMin: 53 16:03:57 -1131.922802 0.0493 MDMin: 54 16:03:58 -1131.922807 0.0167 MDMin: 55 16:04:00 -1131.922812 0.0031 MDMin: 56 16:04:01 -1131.922823 0.0068 MDMin: 57 16:04:02 -1131.922839 0.0264 MDMin: 58 16:04:03 -1131.922846 0.0432 MDMin: 59 16:04:04 -1131.922849 0.0036 MDMin: 60 16:04:06 -1131.922856 0.0052 MDMin: 61 16:04:06 -1131.922867 0.0166 MDMin: 62 16:04:07 -1131.922874 0.0336 MDMin: 63 16:04:08 -1131.922876 0.0061 MDMin: 64 16:04:09 -1131.922880 0.0042 MDMin: 65 16:04:09 -1131.922887 0.0100 MDMin: 66 16:04:10 -1131.922894 0.0237 MDMin: 67 16:04:11 -1131.922896 0.0108 MDMin: 68 16:04:12 -1131.922898 0.0019 MDMin: 69 16:04:14 -1131.922904 0.0018 MDMin: 70 16:04:15 -1131.922913 0.0071 MDMin: 71 16:04:16 -1131.922921 0.0273 MDMin: 72 16:04:16 -1131.922923 0.0080 MDMin: 73 16:04:17 -1131.922925 0.0016 MDMin: 74 16:04:17 -1131.922930 0.0016 MDMin: 75 16:04:18 -1131.922937 0.0049 MDMin: 76 16:04:20 -1131.922944 0.0197 MDMin: 77 16:04:21 -1131.922946 0.0062 MDMin: 78 16:04:22 -1131.922948 0.0014 MDMin: 79 16:04:24 -1131.922952 0.0014 MDMin: 80 16:04:26 -1131.922959 0.0036 MDMin: 81 16:04:27 -1131.922965 0.0143 MDMin: 82 16:04:29 -1131.922967 0.0046 MDMin: 83 16:04:31 -1131.922968 0.0012 MDMin: 84 16:04:32 -1131.922972 0.0012 MDMin: 85 16:04:33 -1131.922978 0.0026 MDMin: 86 16:04:33 -1131.922984 0.0106 MDMin: 87 16:04:35 -1131.922986 0.0038 MDMin: 88 16:04:37 -1131.922987 0.0011 MDMin: 89 16:04:38 -1131.922990 0.0011 MDMin: 90 16:04:39 -1131.922996 0.0020 MDMin: 91 16:04:41 -1131.923002 0.0081 MDMin: 92 16:04:42 -1131.923003 0.0030 MDMin: 93 16:04:44 -1131.923004 0.0010 MDMin: 94 16:04:46 -1131.923007 0.0010 Optimization terminated successfully. Current function value: 1131.916933 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3908900526953403 Migration Energy: 1.100248996604705 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:04:48 -2215.503315 4.7705 MDMin: 1 16:04:50 -2216.786668 1.8939 MDMin: 2 16:04:50 -2216.929183 2.0516 MDMin: 3 16:04:52 -2217.256962 0.5392 MDMin: 4 16:04:54 -2217.258259 1.0169 MDMin: 5 16:04:57 -2217.325311 0.4603 MDMin: 6 16:04:58 -2217.328704 0.5883 MDMin: 7 16:05:00 -2217.353000 0.2182 MDMin: 8 16:05:01 -2217.358826 0.3285 MDMin: 9 16:05:02 -2217.366301 0.1457 MDMin: 10 16:05:03 -2217.371417 0.1598 MDMin: 11 16:05:04 -2217.374988 0.0568 MDMin: 12 16:05:04 -2217.379021 0.0491 MDMin: 13 16:05:06 -2217.383674 0.0930 MDMin: 14 16:05:07 -2217.385880 0.1896 MDMin: 15 16:05:08 -2217.387877 0.0500 MDMin: 16 16:05:08 -2217.389649 0.0840 MDMin: 17 16:05:09 -2217.391100 0.1218 MDMin: 18 16:05:10 -2217.391874 0.0517 MDMin: 19 16:05:11 -2217.392627 0.0463 MDMin: 20 16:05:13 -2217.393533 0.0634 MDMin: 21 16:05:14 -2217.394332 0.0879 MDMin: 22 16:05:15 -2217.394819 0.0565 MDMin: 23 16:05:16 -2217.395257 0.0534 MDMin: 24 16:05:18 -2217.395764 0.0614 MDMin: 25 16:05:18 -2217.396226 0.0717 MDMin: 26 16:05:19 -2217.396556 0.0419 MDMin: 27 16:05:19 -2217.396878 0.0284 MDMin: 28 16:05:20 -2217.397253 0.0372 MDMin: 29 16:05:21 -2217.397599 0.0607 MDMin: 30 16:05:22 -2217.397832 0.0543 MDMin: 31 16:05:23 -2217.398032 0.0389 MDMin: 32 16:05:24 -2217.398254 0.0435 MDMin: 33 16:05:25 -2217.398458 0.0502 MDMin: 34 16:05:27 -2217.398615 0.0409 MDMin: 35 16:05:28 -2217.398764 0.0335 MDMin: 36 16:05:30 -2217.398927 0.0425 MDMin: 37 16:05:32 -2217.399071 0.0540 MDMin: 38 16:05:34 -2217.399177 0.0456 MDMin: 39 16:05:34 -2217.399278 0.0367 MDMin: 40 16:05:36 -2217.399392 0.0430 MDMin: 41 16:05:38 -2217.399497 0.0469 MDMin: 42 16:05:39 -2217.399576 0.0336 MDMin: 43 16:05:40 -2217.399655 0.0275 MDMin: 44 16:05:41 -2217.399745 0.0326 MDMin: 45 16:05:42 -2217.399827 0.0401 MDMin: 46 16:05:43 -2217.399886 0.0276 MDMin: 47 16:05:44 -2217.399947 0.0238 MDMin: 48 16:05:46 -2217.400017 0.0290 MDMin: 49 16:05:47 -2217.400079 0.0360 MDMin: 50 16:05:49 -2217.400123 0.0237 MDMin: 51 16:05:50 -2217.400169 0.0202 MDMin: 52 16:05:51 -2217.400222 0.0257 MDMin: 53 16:05:53 -2217.400270 0.0327 MDMin: 54 16:05:54 -2217.400303 0.0211 MDMin: 55 16:05:55 -2217.400337 0.0185 MDMin: 56 16:05:56 -2217.400377 0.0253 MDMin: 57 16:05:58 -2217.400412 0.0335 MDMin: 58 16:05:58 -2217.400435 0.0288 MDMin: 59 16:05:59 -2217.400457 0.0311 MDMin: 60 16:06:00 -2217.400482 0.0447 MDMin: 61 16:06:01 -2217.400502 0.0475 MDMin: 62 16:06:02 -2217.400516 0.0299 MDMin: 63 16:06:03 -2217.400534 0.0292 MDMin: 64 16:06:04 -2217.400554 0.0416 MDMin: 65 16:06:05 -2217.400569 0.0426 MDMin: 66 16:06:07 -2217.400581 0.0253 MDMin: 67 16:06:08 -2217.400596 0.0258 MDMin: 68 16:06:09 -2217.400612 0.0381 MDMin: 69 16:06:10 -2217.400625 0.0378 MDMin: 70 16:06:12 -2217.400634 0.0209 MDMin: 71 16:06:13 -2217.400647 0.0227 MDMin: 72 16:06:14 -2217.400661 0.0351 MDMin: 73 16:06:15 -2217.400671 0.0334 MDMin: 74 16:06:16 -2217.400679 0.0169 MDMin: 75 16:06:18 -2217.400689 0.0198 MDMin: 76 16:06:19 -2217.400701 0.0325 MDMin: 77 16:06:20 -2217.400710 0.0296 MDMin: 78 16:06:21 -2217.400716 0.0130 MDMin: 79 16:06:22 -2217.400725 0.0168 MDMin: 80 16:06:22 -2217.400736 0.0304 MDMin: 81 16:06:23 -2217.400743 0.0266 MDMin: 82 16:06:24 -2217.400748 0.0092 MDMin: 83 16:06:24 -2217.400756 0.0133 MDMin: 84 16:06:25 -2217.400766 0.0284 MDMin: 85 16:06:26 -2217.400772 0.0254 MDMin: 86 16:06:27 -2217.400776 0.0050 MDMin: 87 16:06:28 -2217.400783 0.0085 MDMin: 88 16:06:29 -2217.400794 0.0244 MDMin: 89 16:06:30 -2217.400800 0.0289 MDMin: 90 16:06:31 -2217.400802 0.0022 MDMin: 91 16:06:32 -2217.400809 0.0031 MDMin: 92 16:06:33 -2217.400821 0.0121 MDMin: 93 16:06:34 -2217.400829 0.0368 MDMin: 94 16:06:35 -2217.400832 0.0093 MDMin: 95 16:06:35 -2217.400834 0.0019 MDMin: 96 16:06:36 -2217.400840 0.0019 MDMin: 97 16:06:37 -2217.400850 0.0045 MDMin: 98 16:06:38 -2217.400861 0.0249 MDMin: 99 16:06:38 -2217.400864 0.0186 MDMin: 100 16:06:38 -2217.400866 0.0017 MDMin: 101 16:06:38 -2217.400870 0.0017 MDMin: 102 16:06:38 -2217.400877 0.0067 MDMin: 103 16:06:39 -2217.400883 0.0212 MDMin: 104 16:06:39 -2217.400885 0.0058 MDMin: 105 16:06:40 -2217.400886 0.0015 MDMin: 106 16:06:41 -2217.400891 0.0015 MDMin: 107 16:06:42 -2217.400898 0.0026 MDMin: 108 16:06:43 -2217.400906 0.0143 MDMin: 109 16:06:43 -2217.400908 0.0115 MDMin: 110 16:06:44 -2217.400909 0.0013 MDMin: 111 16:06:45 -2217.400912 0.0013 MDMin: 112 16:06:45 -2217.400918 0.0039 MDMin: 113 16:06:46 -2217.400923 0.0129 MDMin: 114 16:06:47 -2217.400924 0.0038 MDMin: 115 16:06:48 -2217.400925 0.0012 MDMin: 116 16:06:49 -2217.400929 0.0012 MDMin: 117 16:06:49 -2217.400934 0.0017 MDMin: 118 16:06:49 -2217.400941 0.0092 MDMin: 119 16:06:50 -2217.400942 0.0073 MDMin: 120 16:06:51 -2217.400944 0.0011 MDMin: 121 16:06:52 -2217.400946 0.0011 MDMin: 122 16:06:53 -2217.400951 0.0025 MDMin: 123 16:06:54 -2217.400955 0.0086 MDMin: 124 16:06:55 -2217.400956 0.0027 MDMin: 125 16:06:56 -2217.400957 0.0010 MDMin: 126 16:06:56 -2217.400960 0.0010 MDMin: 127 16:06:57 -2217.400965 0.0012 MDMin: 128 16:06:58 -2217.400970 0.0064 MDMin: 129 16:06:58 -2217.400972 0.0049 MDMin: 130 16:06:59 -2217.400973 0.0009 Optimization terminated successfully. Current function value: 2217.394829 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3907361661822506 Migration Energy: 1.0953291799487488 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:07:03 -3834.815257 4.7705 MDMin: 1 16:07:04 -3836.098604 1.8938 MDMin: 2 16:07:04 -3836.241077 2.0517 MDMin: 3 16:07:05 -3836.568828 0.5392 MDMin: 4 16:07:06 -3836.570054 1.0170 MDMin: 5 16:07:07 -3836.637106 0.4602 MDMin: 6 16:07:07 -3836.640495 0.5885 MDMin: 7 16:07:08 -3836.664821 0.2183 MDMin: 8 16:07:09 -3836.670746 0.3283 MDMin: 9 16:07:10 -3836.678241 0.1456 MDMin: 10 16:07:10 -3836.683461 0.1593 MDMin: 11 16:07:10 -3836.687098 0.0568 MDMin: 12 16:07:11 -3836.691175 0.0493 MDMin: 13 16:07:11 -3836.695835 0.0911 MDMin: 14 16:07:12 -3836.697697 0.1854 MDMin: 15 16:07:13 -3836.700197 0.0472 MDMin: 16 16:07:14 -3836.702023 0.0809 MDMin: 17 16:07:14 -3836.703540 0.1230 MDMin: 18 16:07:15 -3836.704364 0.0558 MDMin: 19 16:07:15 -3836.705131 0.0458 MDMin: 20 16:07:16 -3836.706071 0.0626 MDMin: 21 16:07:16 -3836.706930 0.0912 MDMin: 22 16:07:16 -3836.707459 0.0584 MDMin: 23 16:07:17 -3836.707911 0.0529 MDMin: 24 16:07:17 -3836.708452 0.0606 MDMin: 25 16:07:18 -3836.708969 0.0756 MDMin: 26 16:07:18 -3836.709337 0.0469 MDMin: 27 16:07:18 -3836.709677 0.0292 MDMin: 28 16:07:19 -3836.710089 0.0365 MDMin: 29 16:07:19 -3836.710494 0.0634 MDMin: 30 16:07:20 -3836.710773 0.0623 MDMin: 31 16:07:20 -3836.710995 0.0411 MDMin: 32 16:07:21 -3836.711251 0.0442 MDMin: 33 16:07:21 -3836.711505 0.0548 MDMin: 34 16:07:22 -3836.711699 0.0484 MDMin: 35 16:07:22 -3836.711873 0.0363 MDMin: 36 16:07:23 -3836.712071 0.0446 MDMin: 37 16:07:23 -3836.712260 0.0607 MDMin: 38 16:07:24 -3836.712399 0.0563 MDMin: 39 16:07:25 -3836.712523 0.0403 MDMin: 40 16:07:25 -3836.712670 0.0458 MDMin: 41 16:07:26 -3836.712817 0.0552 MDMin: 42 16:07:26 -3836.712928 0.0442 MDMin: 43 16:07:27 -3836.713029 0.0307 MDMin: 44 16:07:27 -3836.713151 0.0347 MDMin: 45 16:07:28 -3836.713273 0.0484 MDMin: 46 16:07:28 -3836.713364 0.0380 MDMin: 47 16:07:29 -3836.713445 0.0272 MDMin: 48 16:07:29 -3836.713544 0.0309 MDMin: 49 16:07:29 -3836.713646 0.0446 MDMin: 50 16:07:30 -3836.713719 0.0353 MDMin: 51 16:07:30 -3836.713782 0.0232 MDMin: 52 16:07:31 -3836.713861 0.0263 MDMin: 53 16:07:31 -3836.713945 0.0391 MDMin: 54 16:07:32 -3836.714002 0.0426 MDMin: 55 16:07:32 -3836.714046 0.0382 MDMin: 56 16:07:32 -3836.714101 0.0558 MDMin: 57 16:07:33 -3836.714154 0.0829 MDMin: 58 16:07:33 -3836.714190 0.0627 MDMin: 59 16:07:33 -3836.714221 0.0389 MDMin: 60 16:07:34 -3836.714266 0.0531 MDMin: 61 16:07:34 -3836.714311 0.0799 MDMin: 62 16:07:35 -3836.714340 0.0589 MDMin: 63 16:07:35 -3836.714366 0.0327 MDMin: 64 16:07:36 -3836.714404 0.0463 MDMin: 65 16:07:36 -3836.714444 0.0759 MDMin: 66 16:07:36 -3836.714469 0.0564 MDMin: 67 16:07:36 -3836.714490 0.0262 MDMin: 68 16:07:37 -3836.714523 0.0388 MDMin: 69 16:07:37 -3836.714559 0.0725 MDMin: 70 16:07:38 -3836.714581 0.0564 MDMin: 71 16:07:38 -3836.714596 0.0186 MDMin: 72 16:07:38 -3836.714626 0.0295 MDMin: 73 16:07:38 -3836.714661 0.0683 MDMin: 74 16:07:38 -3836.714680 0.0617 MDMin: 75 16:07:39 -3836.714692 0.0093 MDMin: 76 16:07:39 -3836.714718 0.0166 MDMin: 77 16:07:39 -3836.714756 0.0539 MDMin: 78 16:07:40 -3836.714777 0.0829 MDMin: 79 16:07:40 -3836.714785 0.0072 MDMin: 80 16:07:40 -3836.714806 0.0117 MDMin: 81 16:07:41 -3836.714837 0.0389 MDMin: 82 16:07:41 -3836.714858 0.0829 MDMin: 83 16:07:41 -3836.714866 0.0164 MDMin: 84 16:07:41 -3836.714876 0.0108 MDMin: 85 16:07:42 -3836.714896 0.0248 MDMin: 86 16:07:42 -3836.714915 0.0604 MDMin: 87 16:07:42 -3836.714924 0.0330 MDMin: 88 16:07:43 -3836.714929 0.0026 MDMin: 89 16:07:43 -3836.714945 0.0035 MDMin: 90 16:07:43 -3836.714970 0.0148 MDMin: 91 16:07:44 -3836.714995 0.0711 MDMin: 92 16:07:44 -3836.715001 0.0415 MDMin: 93 16:07:44 -3836.715005 0.0023 MDMin: 94 16:07:44 -3836.715017 0.0041 MDMin: 95 16:07:44 -3836.715035 0.0164 MDMin: 96 16:07:44 -3836.715051 0.0626 MDMin: 97 16:07:45 -3836.715055 0.0242 MDMin: 98 16:07:45 -3836.715058 0.0021 MDMin: 99 16:07:45 -3836.715068 0.0025 MDMin: 100 16:07:45 -3836.715082 0.0104 MDMin: 101 16:07:45 -3836.715097 0.0497 MDMin: 102 16:07:45 -3836.715101 0.0291 MDMin: 103 16:07:45 -3836.715104 0.0019 MDMin: 104 16:07:45 -3836.715111 0.0028 MDMin: 105 16:07:46 -3836.715122 0.0113 MDMin: 106 16:07:46 -3836.715132 0.0438 MDMin: 107 16:07:46 -3836.715135 0.0174 MDMin: 108 16:07:46 -3836.715137 0.0017 MDMin: 109 16:07:46 -3836.715143 0.0018 MDMin: 110 16:07:46 -3836.715152 0.0074 MDMin: 111 16:07:46 -3836.715162 0.0350 MDMin: 112 16:07:47 -3836.715165 0.0201 MDMin: 113 16:07:47 -3836.715166 0.0015 MDMin: 114 16:07:47 -3836.715171 0.0020 MDMin: 115 16:07:47 -3836.715179 0.0079 MDMin: 116 16:07:47 -3836.715186 0.0308 MDMin: 117 16:07:47 -3836.715188 0.0124 MDMin: 118 16:07:47 -3836.715189 0.0014 MDMin: 119 16:07:47 -3836.715193 0.0014 MDMin: 120 16:07:47 -3836.715200 0.0053 MDMin: 121 16:07:48 -3836.715207 0.0248 MDMin: 122 16:07:48 -3836.715209 0.0140 MDMin: 123 16:07:48 -3836.715210 0.0013 MDMin: 124 16:07:48 -3836.715214 0.0014 MDMin: 125 16:07:48 -3836.715220 0.0055 MDMin: 126 16:07:48 -3836.715225 0.0217 MDMin: 127 16:07:48 -3836.715226 0.0088 MDMin: 128 16:07:49 -3836.715228 0.0012 MDMin: 129 16:07:49 -3836.715231 0.0012 MDMin: 130 16:07:49 -3836.715236 0.0038 MDMin: 131 16:07:49 -3836.715242 0.0176 MDMin: 132 16:07:49 -3836.715243 0.0098 MDMin: 133 16:07:49 -3836.715244 0.0011 MDMin: 134 16:07:49 -3836.715247 0.0011 MDMin: 135 16:07:49 -3836.715251 0.0039 MDMin: 136 16:07:50 -3836.715256 0.0154 MDMin: 137 16:07:50 -3836.715257 0.0064 MDMin: 138 16:07:50 -3836.715258 0.0010 MDMin: 139 16:07:50 -3836.715261 0.0010 MDMin: 140 16:07:50 -3836.715265 0.0027 MDMin: 141 16:07:50 -3836.715269 0.0125 MDMin: 142 16:07:50 -3836.715271 0.0069 MDMin: 143 16:07:50 -3836.715272 0.0010 Optimization terminated successfully. Current function value: 3836.709093 Iterations: 15 Function evaluations: 30 Formation Energy: 1.3906984573445698 Migration Energy: 1.0930181812846058 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 1.100248996604705, 1.3908900526953403] [5, 1.0953291799487488, 1.3907361661822506] [6, 1.0930181812846058, 1.3906984573445698] [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: [1.100248996604705, 1.0953291799487488] Fitting Results: (array([1.09016741, 0.64522186]), 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: [1.0953291799487488, 1.0930181812846058] Fitting Results: (array([1.08984373, 0.68568092]), 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: [1.100248996604705, 1.0953291799487488, 1.0930181812846058] Fitting Results: (array([1.09002505, 0.65551051]), array([5.67811045e-09]), 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: [1.3908900526953403, 1.3907361661822506] Fitting Results: (array([1.39057471, 0.02018184]), 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: [1.3907361661822506, 1.3906984573445698] Fitting Results: (array([1.39064666, 0.01118834]), 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: [1.3908900526953403, 1.3907361661822506, 1.3906984573445698] Fitting Results: (array([1.39060636, 0.01789481]), array([2.80562576e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [1.089843732570124, 0.00018131778407948218] Vacancy Formation Energy: [1.3906466594906126, 4.0304483042374883e-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" 1.089843732570124 "source-unit" "eV" "source-std-uncert-value" 0.00018131778407948218 } "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" 3.5224674642086033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5224674642086033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5224674642086033 "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" [ "Ni" ] } } { "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" 1.3906466594906126 "source-unit" "eV" "source-std-uncert-value" 4.0304483042374883e-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" 3.5224674642086033 "source-unit" "angstrom" } "host-b" { "source-value" 3.5224674642086033 "source-unit" "angstrom" } "host-c" { "source-value" 3.5224674642086033 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.79463642796329 "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" 3.5224674642086033 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.5224674642086033 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.5224674642086033 "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" [ "Ni" ] } } ]