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_000 fcc [3.9200000882148758] 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 12:11:32 -1468.304099 1.4235 MDMin: 1 12:11:32 -1468.454976 1.0683 MDMin: 2 12:11:33 -1468.674286 0.3503 MDMin: 3 12:11:33 -1468.771353 0.1280 MDMin: 4 12:11:33 -1468.804723 0.1581 MDMin: 5 12:11:33 -1468.814237 0.0831 MDMin: 6 12:11:33 -1468.817918 0.0408 MDMin: 7 12:11:33 -1468.822435 0.0371 MDMin: 8 12:11:33 -1468.827248 0.0434 MDMin: 9 12:11:34 -1468.831378 0.0894 MDMin: 10 12:11:34 -1468.832970 0.0764 MDMin: 11 12:11:34 -1468.833574 0.0333 MDMin: 12 12:11:34 -1468.834811 0.0244 MDMin: 13 12:11:35 -1468.836330 0.0258 MDMin: 14 12:11:35 -1468.837895 0.0456 MDMin: 15 12:11:36 -1468.838966 0.0495 MDMin: 16 12:11:36 -1468.839455 0.0210 MDMin: 17 12:11:37 -1468.840166 0.0176 MDMin: 18 12:11:38 -1468.841034 0.0241 MDMin: 19 12:11:39 -1468.841932 0.0442 MDMin: 20 12:11:39 -1468.842456 0.0356 MDMin: 21 12:11:39 -1468.842737 0.0139 MDMin: 22 12:11:40 -1468.843189 0.0136 MDMin: 23 12:11:41 -1468.843771 0.0165 MDMin: 24 12:11:41 -1468.844398 0.0370 MDMin: 25 12:11:42 -1468.844799 0.0434 MDMin: 26 12:11:42 -1468.844934 0.0114 MDMin: 27 12:11:43 -1468.845216 0.0109 MDMin: 28 12:11:43 -1468.845578 0.0129 MDMin: 29 12:11:43 -1468.845984 0.0281 MDMin: 30 12:11:44 -1468.846233 0.0321 MDMin: 31 12:11:44 -1468.846322 0.0093 MDMin: 32 12:11:45 -1468.846495 0.0087 MDMin: 33 12:11:45 -1468.846738 0.0084 MDMin: 34 12:11:46 -1468.846992 0.0188 MDMin: 35 12:11:46 -1468.847182 0.0281 MDMin: 36 12:11:47 -1468.847235 0.0074 MDMin: 37 12:11:47 -1468.847349 0.0074 MDMin: 38 12:11:47 -1468.847486 0.0080 MDMin: 39 12:11:47 -1468.847639 0.0166 MDMin: 40 12:11:48 -1468.847727 0.0156 MDMin: 41 12:11:48 -1468.847769 0.0057 MDMin: 42 12:11:49 -1468.847837 0.0055 MDMin: 43 12:11:50 -1468.847932 0.0052 MDMin: 44 12:11:50 -1468.848050 0.0061 MDMin: 45 12:11:51 -1468.848165 0.0075 MDMin: 46 12:11:51 -1468.848252 0.0232 MDMin: 47 12:11:52 -1468.848272 0.0103 MDMin: 48 12:11:52 -1468.848310 0.0075 MDMin: 49 12:11:53 -1468.848334 0.0043 MDMin: 50 12:11:53 -1468.848366 0.0036 MDMin: 51 12:11:55 -1468.848404 0.0053 MDMin: 52 12:11:56 -1468.848441 0.0067 MDMin: 53 12:11:56 -1468.848461 0.0059 MDMin: 54 12:11:57 -1468.848475 0.0029 MDMin: 55 12:11:57 -1468.848495 0.0028 MDMin: 56 12:11:58 -1468.848521 0.0034 MDMin: 57 12:11:59 -1468.848546 0.0064 MDMin: 58 12:12:00 -1468.848559 0.0053 MDMin: 59 12:12:00 -1468.848567 0.0024 MDMin: 60 12:12:01 -1468.848580 0.0023 MDMin: 61 12:12:02 -1468.848598 0.0022 MDMin: 62 12:12:03 -1468.848618 0.0025 MDMin: 63 12:12:03 -1468.848641 0.0044 MDMin: 64 12:12:04 -1468.848653 0.0060 MDMin: 65 12:12:04 -1468.848655 0.0034 MDMin: 66 12:12:05 -1468.848661 0.0019 MDMin: 67 12:12:05 -1468.848668 0.0019 MDMin: 68 12:12:06 -1468.848676 0.0019 MDMin: 69 12:12:07 -1468.848684 0.0028 MDMin: 70 12:12:08 -1468.848690 0.0027 MDMin: 71 12:12:09 -1468.848695 0.0016 MDMin: 72 12:12:10 -1468.848700 0.0015 MDMin: 73 12:12:11 -1468.848707 0.0016 MDMin: 74 12:12:12 -1468.848714 0.0021 MDMin: 75 12:12:12 -1468.848719 0.0029 MDMin: 76 12:12:13 -1468.848722 0.0032 MDMin: 77 12:12:14 -1468.848728 0.0025 MDMin: 78 12:12:15 -1468.848735 0.0019 MDMin: 79 12:12:15 -1468.848743 0.0019 MDMin: 80 12:12:16 -1468.848749 0.0019 MDMin: 81 12:12:16 -1468.848752 0.0015 MDMin: 82 12:12:17 -1468.848756 0.0014 MDMin: 83 12:12:18 -1468.848761 0.0016 MDMin: 84 12:12:18 -1468.848766 0.0022 MDMin: 85 12:12:19 -1468.848773 0.0017 MDMin: 86 12:12:20 -1468.848777 0.0014 MDMin: 87 12:12:21 -1468.848779 0.0009 Optimization terminated successfully. Current function value: 1468.843868 Iterations: 15 Function evaluations: 30 Formation Energy: 1.691801037347659 Migration Energy: 0.8143306825427317 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:12:22 -2876.183063 1.4352 MDMin: 1 12:12:23 -2876.336242 1.0750 MDMin: 2 12:12:24 -2876.557813 0.3501 MDMin: 3 12:12:25 -2876.655369 0.1280 MDMin: 4 12:12:25 -2876.688671 0.1595 MDMin: 5 12:12:26 -2876.697844 0.0828 MDMin: 6 12:12:27 -2876.701222 0.0409 MDMin: 7 12:12:28 -2876.705362 0.0360 MDMin: 8 12:12:29 -2876.709647 0.0422 MDMin: 9 12:12:30 -2876.713098 0.0885 MDMin: 10 12:12:32 -2876.714176 0.0496 MDMin: 11 12:12:32 -2876.714799 0.0244 MDMin: 12 12:12:33 -2876.715851 0.0192 MDMin: 13 12:12:34 -2876.717187 0.0234 MDMin: 14 12:12:35 -2876.718665 0.0501 MDMin: 15 12:12:36 -2876.719612 0.0636 MDMin: 16 12:12:37 -2876.719901 0.0164 MDMin: 17 12:12:39 -2876.720531 0.0175 MDMin: 18 12:12:40 -2876.721315 0.0198 MDMin: 19 12:12:41 -2876.722165 0.0362 MDMin: 20 12:12:41 -2876.722714 0.0373 MDMin: 21 12:12:43 -2876.722976 0.0118 MDMin: 22 12:12:43 -2876.723399 0.0127 MDMin: 23 12:12:43 -2876.723953 0.0150 MDMin: 24 12:12:44 -2876.724592 0.0334 MDMin: 25 12:12:44 -2876.725035 0.0430 MDMin: 26 12:12:45 -2876.725202 0.0100 MDMin: 27 12:12:45 -2876.725503 0.0095 MDMin: 28 12:12:45 -2876.725921 0.0090 MDMin: 29 12:12:45 -2876.726439 0.0119 MDMin: 30 12:12:46 -2876.726968 0.0313 MDMin: 31 12:12:46 -2876.727253 0.0461 MDMin: 32 12:12:47 -2876.727303 0.0262 MDMin: 33 12:12:47 -2876.727460 0.0118 MDMin: 34 12:12:48 -2876.727631 0.0100 MDMin: 35 12:12:49 -2876.727840 0.0107 MDMin: 36 12:12:50 -2876.728077 0.0169 MDMin: 37 12:12:51 -2876.728262 0.0197 MDMin: 38 12:12:52 -2876.728378 0.0098 MDMin: 39 12:12:53 -2876.728507 0.0077 MDMin: 40 12:12:53 -2876.728669 0.0080 MDMin: 41 12:12:55 -2876.728854 0.0126 MDMin: 42 12:12:55 -2876.729000 0.0132 MDMin: 43 12:12:56 -2876.729087 0.0068 MDMin: 44 12:12:57 -2876.729181 0.0058 MDMin: 45 12:12:58 -2876.729294 0.0072 MDMin: 46 12:12:59 -2876.729424 0.0116 MDMin: 47 12:13:00 -2876.729518 0.0128 MDMin: 48 12:13:01 -2876.729575 0.0056 MDMin: 49 12:13:01 -2876.729645 0.0051 MDMin: 50 12:13:03 -2876.729740 0.0059 MDMin: 51 12:13:04 -2876.729845 0.0105 MDMin: 52 12:13:05 -2876.729922 0.0115 MDMin: 53 12:13:05 -2876.729964 0.0046 MDMin: 54 12:13:06 -2876.730020 0.0045 MDMin: 55 12:13:06 -2876.730096 0.0047 MDMin: 56 12:13:07 -2876.730185 0.0065 MDMin: 57 12:13:07 -2876.730255 0.0113 MDMin: 58 12:13:09 -2876.730286 0.0040 MDMin: 59 12:13:09 -2876.730328 0.0038 MDMin: 60 12:13:10 -2876.730384 0.0038 MDMin: 61 12:13:11 -2876.730454 0.0042 MDMin: 62 12:13:13 -2876.730514 0.0079 MDMin: 63 12:13:13 -2876.730542 0.0034 MDMin: 64 12:13:14 -2876.730568 0.0033 MDMin: 65 12:13:14 -2876.730603 0.0031 MDMin: 66 12:13:15 -2876.730647 0.0031 MDMin: 67 12:13:16 -2876.730695 0.0037 MDMin: 68 12:13:17 -2876.730724 0.0043 MDMin: 69 12:13:18 -2876.730738 0.0028 MDMin: 70 12:13:20 -2876.730761 0.0027 MDMin: 71 12:13:20 -2876.730793 0.0026 MDMin: 72 12:13:21 -2876.730832 0.0032 MDMin: 73 12:13:21 -2876.730871 0.0064 MDMin: 74 12:13:23 -2876.730898 0.0114 MDMin: 75 12:13:23 -2876.730902 0.0062 MDMin: 76 12:13:24 -2876.730915 0.0038 MDMin: 77 12:13:25 -2876.730927 0.0022 MDMin: 78 12:13:26 -2876.730941 0.0023 MDMin: 79 12:13:27 -2876.730958 0.0034 MDMin: 80 12:13:28 -2876.730975 0.0048 MDMin: 81 12:13:29 -2876.730985 0.0033 MDMin: 82 12:13:29 -2876.730994 0.0019 MDMin: 83 12:13:30 -2876.731006 0.0018 MDMin: 84 12:13:30 -2876.731020 0.0022 MDMin: 85 12:13:31 -2876.731034 0.0033 MDMin: 86 12:13:33 -2876.731044 0.0024 MDMin: 87 12:13:34 -2876.731051 0.0017 MDMin: 88 12:13:34 -2876.731059 0.0016 MDMin: 89 12:13:36 -2876.731071 0.0016 MDMin: 90 12:13:37 -2876.731082 0.0019 MDMin: 91 12:13:37 -2876.731091 0.0026 MDMin: 92 12:13:38 -2876.731096 0.0014 MDMin: 93 12:13:39 -2876.731102 0.0015 MDMin: 94 12:13:40 -2876.731110 0.0017 MDMin: 95 12:13:40 -2876.731119 0.0027 MDMin: 96 12:13:41 -2876.731125 0.0028 MDMin: 97 12:13:41 -2876.731129 0.0014 MDMin: 98 12:13:43 -2876.731133 0.0015 MDMin: 99 12:13:44 -2876.731139 0.0017 MDMin: 100 12:13:44 -2876.731147 0.0020 MDMin: 101 12:13:45 -2876.731153 0.0029 MDMin: 102 12:13:46 -2876.731156 0.0012 MDMin: 103 12:13:47 -2876.731159 0.0014 MDMin: 104 12:13:48 -2876.731164 0.0016 MDMin: 105 12:13:50 -2876.731170 0.0014 MDMin: 106 12:13:50 -2876.731175 0.0022 MDMin: 107 12:13:51 -2876.731178 0.0013 MDMin: 108 12:13:52 -2876.731181 0.0011 MDMin: 109 12:13:53 -2876.731184 0.0014 MDMin: 110 12:13:54 -2876.731188 0.0017 MDMin: 111 12:13:55 -2876.731193 0.0012 MDMin: 112 12:13:56 -2876.731196 0.0012 MDMin: 113 12:13:56 -2876.731199 0.0011 MDMin: 114 12:13:57 -2876.731201 0.0014 MDMin: 115 12:13:58 -2876.731204 0.0015 MDMin: 116 12:13:59 -2876.731208 0.0010 Optimization terminated successfully. Current function value: 2876.726266 Iterations: 15 Function evaluations: 30 Formation Energy: 1.687076243627871 Migration Energy: 0.8166573038483875 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:14:03 -4976.463145 1.4393 MDMin: 1 12:14:04 -4976.617159 1.0773 MDMin: 2 12:14:05 -4976.839538 0.3499 MDMin: 3 12:14:06 -4976.937259 0.1280 MDMin: 4 12:14:06 -4976.970601 0.1598 MDMin: 5 12:14:07 -4976.979757 0.0831 MDMin: 6 12:14:09 -4976.983107 0.0410 MDMin: 7 12:14:10 -4976.987208 0.0361 MDMin: 8 12:14:12 -4976.991420 0.0422 MDMin: 9 12:14:13 -4976.994724 0.0883 MDMin: 10 12:14:14 -4976.995660 0.0412 MDMin: 11 12:14:15 -4976.996307 0.0229 MDMin: 12 12:14:16 -4976.997305 0.0186 MDMin: 13 12:14:17 -4976.998531 0.0244 MDMin: 14 12:14:18 -4976.999780 0.0506 MDMin: 15 12:14:19 -4977.000409 0.0444 MDMin: 16 12:14:20 -4977.000682 0.0140 MDMin: 17 12:14:22 -4977.001215 0.0134 MDMin: 18 12:14:23 -4977.001957 0.0123 MDMin: 19 12:14:24 -4977.002796 0.0268 MDMin: 20 12:14:25 -4977.003471 0.0467 MDMin: 21 12:14:26 -4977.003670 0.0104 MDMin: 22 12:14:28 -4977.004022 0.0113 MDMin: 23 12:14:29 -4977.004485 0.0127 MDMin: 24 12:14:30 -4977.005010 0.0283 MDMin: 25 12:14:30 -4977.005407 0.0380 MDMin: 26 12:14:31 -4977.005550 0.0084 MDMin: 27 12:14:32 -4977.005799 0.0081 MDMin: 28 12:14:33 -4977.006156 0.0076 MDMin: 29 12:14:34 -4977.006582 0.0103 MDMin: 30 12:14:35 -4977.007047 0.0267 MDMin: 31 12:14:36 -4977.007298 0.0419 MDMin: 32 12:14:37 -4977.007356 0.0193 MDMin: 33 12:14:37 -4977.007512 0.0113 MDMin: 34 12:14:37 -4977.007685 0.0115 MDMin: 35 12:14:38 -4977.007883 0.0124 MDMin: 36 12:14:39 -4977.008079 0.0168 MDMin: 37 12:14:40 -4977.008227 0.0149 MDMin: 38 12:14:41 -4977.008352 0.0091 MDMin: 39 12:14:41 -4977.008490 0.0088 MDMin: 40 12:14:43 -4977.008654 0.0095 MDMin: 41 12:14:44 -4977.008816 0.0138 MDMin: 42 12:14:45 -4977.008939 0.0121 MDMin: 43 12:14:46 -4977.009033 0.0072 MDMin: 44 12:14:47 -4977.009140 0.0072 MDMin: 45 12:14:48 -4977.009269 0.0084 MDMin: 46 12:14:48 -4977.009393 0.0129 MDMin: 47 12:14:49 -4977.009486 0.0099 MDMin: 48 12:14:50 -4977.009557 0.0063 MDMin: 49 12:14:51 -4977.009647 0.0061 MDMin: 50 12:14:52 -4977.009754 0.0076 MDMin: 51 12:14:53 -4977.009861 0.0116 MDMin: 52 12:14:54 -4977.009938 0.0090 MDMin: 53 12:14:54 -4977.009997 0.0055 MDMin: 54 12:14:55 -4977.010072 0.0045 MDMin: 55 12:14:55 -4977.010162 0.0067 MDMin: 56 12:14:56 -4977.010257 0.0088 MDMin: 57 12:14:57 -4977.010323 0.0092 MDMin: 58 12:14:57 -4977.010372 0.0041 MDMin: 59 12:14:58 -4977.010432 0.0040 MDMin: 60 12:14:59 -4977.010510 0.0046 MDMin: 61 12:15:01 -4977.010591 0.0077 MDMin: 62 12:15:01 -4977.010653 0.0076 MDMin: 63 12:15:02 -4977.010690 0.0038 MDMin: 64 12:15:03 -4977.010739 0.0033 MDMin: 65 12:15:04 -4977.010803 0.0034 MDMin: 66 12:15:05 -4977.010876 0.0053 MDMin: 67 12:15:06 -4977.010936 0.0066 MDMin: 68 12:15:07 -4977.010967 0.0035 MDMin: 69 12:15:08 -4977.011004 0.0030 MDMin: 70 12:15:09 -4977.011055 0.0029 MDMin: 71 12:15:10 -4977.011114 0.0050 MDMin: 72 12:15:10 -4977.011164 0.0087 MDMin: 73 12:15:11 -4977.011189 0.0039 MDMin: 74 12:15:12 -4977.011216 0.0028 MDMin: 75 12:15:12 -4977.011254 0.0037 MDMin: 76 12:15:13 -4977.011298 0.0056 MDMin: 77 12:15:14 -4977.011336 0.0084 MDMin: 78 12:15:15 -4977.011358 0.0036 MDMin: 79 12:15:16 -4977.011381 0.0026 MDMin: 80 12:15:17 -4977.011412 0.0025 MDMin: 81 12:15:17 -4977.011449 0.0040 MDMin: 82 12:15:18 -4977.011483 0.0054 MDMin: 83 12:15:19 -4977.011505 0.0036 MDMin: 84 12:15:20 -4977.011523 0.0023 MDMin: 85 12:15:20 -4977.011547 0.0022 MDMin: 86 12:15:21 -4977.011577 0.0028 MDMin: 87 12:15:22 -4977.011607 0.0040 MDMin: 88 12:15:22 -4977.011629 0.0038 MDMin: 89 12:15:23 -4977.011643 0.0020 MDMin: 90 12:15:24 -4977.011661 0.0020 MDMin: 91 12:15:24 -4977.011684 0.0026 MDMin: 92 12:15:25 -4977.011708 0.0047 MDMin: 93 12:15:26 -4977.011726 0.0060 MDMin: 94 12:15:27 -4977.011735 0.0019 MDMin: 95 12:15:28 -4977.011749 0.0019 MDMin: 96 12:15:28 -4977.011768 0.0021 MDMin: 97 12:15:30 -4977.011788 0.0045 MDMin: 98 12:15:31 -4977.011805 0.0054 MDMin: 99 12:15:32 -4977.011813 0.0018 MDMin: 100 12:15:33 -4977.011824 0.0017 MDMin: 101 12:15:33 -4977.011839 0.0018 MDMin: 102 12:15:34 -4977.011856 0.0026 MDMin: 103 12:15:35 -4977.011872 0.0047 MDMin: 104 12:15:36 -4977.011880 0.0017 MDMin: 105 12:15:36 -4977.011888 0.0015 MDMin: 106 12:15:37 -4977.011899 0.0015 MDMin: 107 12:15:38 -4977.011913 0.0021 MDMin: 108 12:15:39 -4977.011925 0.0029 MDMin: 109 12:15:39 -4977.011934 0.0020 MDMin: 110 12:15:40 -4977.011941 0.0014 MDMin: 111 12:15:41 -4977.011949 0.0015 MDMin: 112 12:15:42 -4977.011960 0.0017 MDMin: 113 12:15:42 -4977.011971 0.0022 MDMin: 114 12:15:43 -4977.011978 0.0025 MDMin: 115 12:15:44 -4977.011983 0.0013 MDMin: 116 12:15:45 -4977.011989 0.0014 MDMin: 117 12:15:45 -4977.011997 0.0017 MDMin: 118 12:15:46 -4977.012006 0.0029 MDMin: 119 12:15:46 -4977.012011 0.0028 MDMin: 120 12:15:46 -4977.012015 0.0012 MDMin: 121 12:15:47 -4977.012020 0.0014 MDMin: 122 12:15:47 -4977.012027 0.0016 MDMin: 123 12:15:48 -4977.012035 0.0023 MDMin: 124 12:15:48 -4977.012041 0.0031 MDMin: 125 12:15:48 -4977.012045 0.0012 MDMin: 126 12:15:48 -4977.012049 0.0014 MDMin: 127 12:15:48 -4977.012054 0.0016 MDMin: 128 12:15:48 -4977.012061 0.0016 MDMin: 129 12:15:49 -4977.012066 0.0025 MDMin: 130 12:15:49 -4977.012070 0.0014 MDMin: 131 12:15:49 -4977.012073 0.0013 MDMin: 132 12:15:49 -4977.012077 0.0014 MDMin: 133 12:15:49 -4977.012082 0.0012 MDMin: 134 12:15:50 -4977.012087 0.0021 MDMin: 135 12:15:50 -4977.012091 0.0019 MDMin: 136 12:15:50 -4977.012094 0.0010 Optimization terminated successfully. Current function value: 4977.007136 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6849189052918518 Migration Energy: 0.8179444893166874 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8143306825427317, 1.691801037347659] [5, 0.8166573038483875, 1.687076243627871] [6, 0.8179444893166874, 1.6849189052918518] [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: [0.8143306825427317, 0.8166573038483875] Fitting Results: (array([ 0.81909835, -0.30513066]), 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: [0.8166573038483875, 0.8179444893166874] Fitting Results: (array([ 0.8197126 , -0.38191217]), 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: [0.8143306825427317, 0.8166573038483875, 0.8179444893166874] Fitting Results: (array([ 0.8193685 , -0.32465604]), array([2.04496283e-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: [1.691801037347659, 1.687076243627871] Fitting Results: (array([1.68211908, 0.61964508]), 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: [1.687076243627871, 1.6849189052918518] Fitting Results: (array([1.68195553, 0.6400894 ]), 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: [1.691801037347659, 1.687076243627871, 1.6849189052918518] Fitting Results: (array([1.68204715, 0.62484403]), array([1.44983108e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8197126012236928, 0.00034409724419703913] Vacancy Formation Energy: [1.6819555284566612, 9.162145577157332e-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" 0.8197126012236928 "source-unit" "eV" "source-std-uncert-value" 0.00034409724419703913 } "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" 3.9200000882148758 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200000882148758 "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" 1.6819555284566612 "source-unit" "eV" "source-std-uncert-value" 9.162145577157332e-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" 3.9200000882148758 "source-unit" "angstrom" } "host-b" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "host-c" { "source-value" 3.9200000882148758 "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" -23.07999999737028 "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" 3.9200000882148758 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9200000882148758 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9200000882148758 "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" ] } } ]