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: Ag EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 fcc [4.090069212019444] 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 12:02:51 -724.012460 2.1540 MDMin: 1 12:02:52 -724.341698 1.6319 MDMin: 2 12:02:53 -724.794141 0.4415 MDMin: 3 12:02:54 -724.921764 0.2562 MDMin: 4 12:02:54 -724.936653 0.1072 MDMin: 5 12:02:55 -724.952096 0.0839 MDMin: 6 12:02:55 -724.964263 0.0516 MDMin: 7 12:02:56 -724.973146 0.0854 MDMin: 8 12:02:57 -724.977767 0.0933 MDMin: 9 12:02:57 -724.980875 0.0296 MDMin: 10 12:02:58 -724.983232 0.0262 MDMin: 11 12:02:58 -724.985919 0.0273 MDMin: 12 12:02:59 -724.988595 0.0670 MDMin: 13 12:02:59 -724.990457 0.1324 MDMin: 14 12:03:01 -724.991045 0.0188 MDMin: 15 12:03:01 -724.991892 0.0169 MDMin: 16 12:03:01 -724.992907 0.0165 MDMin: 17 12:03:02 -724.994059 0.0302 MDMin: 18 12:03:03 -724.995039 0.0587 MDMin: 19 12:03:04 -724.995457 0.0403 MDMin: 20 12:03:05 -724.995767 0.0134 MDMin: 21 12:03:06 -724.996194 0.0127 MDMin: 22 12:03:06 -724.996705 0.0176 MDMin: 23 12:03:07 -724.997227 0.0321 MDMin: 24 12:03:08 -724.997605 0.0432 MDMin: 25 12:03:08 -724.997767 0.0094 MDMin: 26 12:03:09 -724.998002 0.0094 MDMin: 27 12:03:10 -724.998300 0.0085 MDMin: 28 12:03:11 -724.998642 0.0085 MDMin: 29 12:03:11 -724.999006 0.0198 MDMin: 30 12:03:12 -724.999237 0.0366 MDMin: 31 12:03:12 -724.999291 0.0141 MDMin: 32 12:03:13 -724.999392 0.0082 MDMin: 33 12:03:14 -724.999507 0.0065 MDMin: 34 12:03:15 -724.999629 0.0084 MDMin: 35 12:03:15 -724.999750 0.0117 MDMin: 36 12:03:16 -724.999844 0.0135 MDMin: 37 12:03:17 -724.999898 0.0053 MDMin: 38 12:03:18 -724.999954 0.0049 MDMin: 39 12:03:19 -725.000026 0.0045 MDMin: 40 12:03:20 -725.000095 0.0062 MDMin: 41 12:03:21 -725.000159 0.0109 MDMin: 42 12:03:22 -725.000192 0.0060 MDMin: 43 12:03:23 -725.000218 0.0036 MDMin: 44 12:03:24 -725.000255 0.0038 MDMin: 45 12:03:25 -725.000291 0.0058 MDMin: 46 12:03:26 -725.000330 0.0094 MDMin: 47 12:03:26 -725.000352 0.0073 MDMin: 48 12:03:27 -725.000369 0.0028 MDMin: 49 12:03:27 -725.000388 0.0026 MDMin: 50 12:03:28 -725.000412 0.0050 MDMin: 51 12:03:29 -725.000437 0.0138 MDMin: 52 12:03:29 -725.000454 0.0216 MDMin: 53 12:03:30 -725.000461 0.0021 MDMin: 54 12:03:31 -725.000471 0.0020 MDMin: 55 12:03:31 -725.000485 0.0024 MDMin: 56 12:03:32 -725.000502 0.0037 MDMin: 57 12:03:33 -725.000517 0.0067 MDMin: 58 12:03:33 -725.000532 0.0128 MDMin: 59 12:03:34 -725.000537 0.0017 MDMin: 60 12:03:35 -725.000543 0.0015 MDMin: 61 12:03:36 -725.000552 0.0020 MDMin: 62 12:03:36 -725.000561 0.0045 MDMin: 63 12:03:37 -725.000569 0.0113 MDMin: 64 12:03:38 -725.000574 0.0025 MDMin: 65 12:03:38 -725.000578 0.0020 MDMin: 66 12:03:39 -725.000583 0.0030 MDMin: 67 12:03:40 -725.000588 0.0058 MDMin: 68 12:03:41 -725.000593 0.0075 MDMin: 69 12:03:42 -725.000595 0.0019 MDMin: 70 12:03:42 -725.000597 0.0016 MDMin: 71 12:03:44 -725.000601 0.0025 MDMin: 72 12:03:44 -725.000605 0.0047 MDMin: 73 12:03:45 -725.000609 0.0058 MDMin: 74 12:03:46 -725.000611 0.0018 MDMin: 75 12:03:46 -725.000613 0.0015 MDMin: 76 12:03:47 -725.000616 0.0021 MDMin: 77 12:03:48 -725.000619 0.0035 MDMin: 78 12:03:49 -725.000622 0.0040 MDMin: 79 12:03:49 -725.000624 0.0020 MDMin: 80 12:03:50 -725.000625 0.0016 MDMin: 81 12:03:51 -725.000627 0.0019 MDMin: 82 12:03:51 -725.000629 0.0025 MDMin: 83 12:03:51 -725.000632 0.0026 MDMin: 84 12:03:52 -725.000633 0.0028 MDMin: 85 12:03:52 -725.000635 0.0021 MDMin: 86 12:03:53 -725.000636 0.0021 MDMin: 87 12:03:53 -725.000638 0.0020 MDMin: 88 12:03:54 -725.000639 0.0024 MDMin: 89 12:03:55 -725.000641 0.0020 MDMin: 90 12:03:56 -725.000642 0.0013 MDMin: 91 12:03:57 -725.000643 0.0014 MDMin: 92 12:03:58 -725.000644 0.0015 MDMin: 93 12:03:58 -725.000646 0.0015 MDMin: 94 12:03:59 -725.000647 0.0015 MDMin: 95 12:04:00 -725.000648 0.0014 MDMin: 96 12:04:00 -725.000650 0.0014 MDMin: 97 12:04:01 -725.000650 0.0014 MDMin: 98 12:04:02 -725.000652 0.0006 Optimization terminated successfully. Current function value: 724.996860 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1043015958608748 Migration Energy: 0.6480470401745606 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:04:05 -1419.405326 2.1623 MDMin: 1 12:04:05 -1419.736971 1.6371 MDMin: 2 12:04:05 -1420.191739 0.4405 MDMin: 3 12:04:06 -1420.320777 0.2550 MDMin: 4 12:04:06 -1420.335983 0.0997 MDMin: 5 12:04:07 -1420.351700 0.0829 MDMin: 6 12:04:08 -1420.364024 0.0524 MDMin: 7 12:04:09 -1420.372653 0.0869 MDMin: 8 12:04:09 -1420.376982 0.0834 MDMin: 9 12:04:11 -1420.379679 0.0283 MDMin: 10 12:04:12 -1420.381945 0.0239 MDMin: 11 12:04:13 -1420.384534 0.0221 MDMin: 12 12:04:13 -1420.387137 0.0468 MDMin: 13 12:04:14 -1420.389131 0.1113 MDMin: 14 12:04:15 -1420.389801 0.0405 MDMin: 15 12:04:16 -1420.390392 0.0254 MDMin: 16 12:04:17 -1420.391151 0.0233 MDMin: 17 12:04:18 -1420.391992 0.0367 MDMin: 18 12:04:19 -1420.392708 0.0540 MDMin: 19 12:04:19 -1420.393142 0.0332 MDMin: 20 12:04:20 -1420.393519 0.0150 MDMin: 21 12:04:21 -1420.393993 0.0131 MDMin: 22 12:04:22 -1420.394551 0.0184 MDMin: 23 12:04:23 -1420.395111 0.0317 MDMin: 24 12:04:23 -1420.395531 0.0398 MDMin: 25 12:04:25 -1420.395752 0.0103 MDMin: 26 12:04:25 -1420.396029 0.0091 MDMin: 27 12:04:26 -1420.396376 0.0092 MDMin: 28 12:04:27 -1420.396772 0.0172 MDMin: 29 12:04:27 -1420.397159 0.0322 MDMin: 30 12:04:28 -1420.397366 0.0285 MDMin: 31 12:04:29 -1420.397481 0.0075 MDMin: 32 12:04:30 -1420.397657 0.0070 MDMin: 33 12:04:30 -1420.397878 0.0069 MDMin: 34 12:04:31 -1420.398155 0.0064 MDMin: 35 12:04:32 -1420.398434 0.0126 MDMin: 36 12:04:32 -1420.398647 0.0348 MDMin: 37 12:04:33 -1420.398757 0.0056 MDMin: 38 12:04:34 -1420.398849 0.0051 MDMin: 39 12:04:34 -1420.398970 0.0051 MDMin: 40 12:04:35 -1420.399103 0.0086 MDMin: 41 12:04:36 -1420.399242 0.0236 MDMin: 42 12:04:37 -1420.399311 0.0240 MDMin: 43 12:04:39 -1420.399336 0.0048 MDMin: 44 12:04:39 -1420.399388 0.0042 MDMin: 45 12:04:40 -1420.399455 0.0049 MDMin: 46 12:04:41 -1420.399538 0.0094 MDMin: 47 12:04:42 -1420.399609 0.0190 MDMin: 48 12:04:43 -1420.399650 0.0108 MDMin: 49 12:04:43 -1420.399679 0.0039 MDMin: 50 12:04:44 -1420.399718 0.0050 MDMin: 51 12:04:45 -1420.399768 0.0113 MDMin: 52 12:04:46 -1420.399824 0.0307 MDMin: 53 12:04:47 -1420.399855 0.0408 MDMin: 54 12:04:47 -1420.399867 0.0075 MDMin: 55 12:04:48 -1420.399891 0.0071 MDMin: 56 12:04:49 -1420.399922 0.0122 MDMin: 57 12:04:49 -1420.399957 0.0263 MDMin: 58 12:04:50 -1420.399980 0.0309 MDMin: 59 12:04:51 -1420.399991 0.0025 MDMin: 60 12:04:52 -1420.400009 0.0024 MDMin: 61 12:04:52 -1420.400035 0.0026 MDMin: 62 12:04:53 -1420.400067 0.0071 MDMin: 63 12:04:53 -1420.400097 0.0244 MDMin: 64 12:04:53 -1420.400120 0.0342 MDMin: 65 12:04:54 -1420.400125 0.0154 MDMin: 66 12:04:54 -1420.400136 0.0107 MDMin: 67 12:04:55 -1420.400147 0.0100 MDMin: 68 12:04:55 -1420.400161 0.0125 MDMin: 69 12:04:56 -1420.400173 0.0154 MDMin: 70 12:04:57 -1420.400183 0.0126 MDMin: 71 12:04:57 -1420.400192 0.0089 MDMin: 72 12:04:58 -1420.400202 0.0090 MDMin: 73 12:04:59 -1420.400212 0.0117 MDMin: 74 12:05:00 -1420.400223 0.0137 MDMin: 75 12:05:01 -1420.400230 0.0102 MDMin: 76 12:05:02 -1420.400237 0.0075 MDMin: 77 12:05:02 -1420.400245 0.0082 MDMin: 78 12:05:03 -1420.400254 0.0108 MDMin: 79 12:05:03 -1420.400261 0.0119 MDMin: 80 12:05:03 -1420.400268 0.0082 MDMin: 81 12:05:03 -1420.400273 0.0065 MDMin: 82 12:05:04 -1420.400280 0.0075 MDMin: 83 12:05:05 -1420.400286 0.0100 MDMin: 84 12:05:05 -1420.400293 0.0101 MDMin: 85 12:05:06 -1420.400297 0.0066 MDMin: 86 12:05:07 -1420.400302 0.0057 MDMin: 87 12:05:08 -1420.400307 0.0070 MDMin: 88 12:05:09 -1420.400314 0.0091 MDMin: 89 12:05:10 -1420.400318 0.0083 MDMin: 90 12:05:10 -1420.400322 0.0055 MDMin: 91 12:05:10 -1420.400325 0.0054 MDMin: 92 12:05:10 -1420.400330 0.0069 MDMin: 93 12:05:11 -1420.400334 0.0081 MDMin: 94 12:05:12 -1420.400338 0.0063 MDMin: 95 12:05:13 -1420.400341 0.0046 MDMin: 96 12:05:15 -1420.400345 0.0049 MDMin: 97 12:05:16 -1420.400349 0.0062 MDMin: 98 12:05:18 -1420.400352 0.0069 MDMin: 99 12:05:19 -1420.400355 0.0052 MDMin: 100 12:05:20 -1420.400357 0.0041 MDMin: 101 12:05:20 -1420.400361 0.0044 MDMin: 102 12:05:20 -1420.400363 0.0054 MDMin: 103 12:05:21 -1420.400367 0.0057 MDMin: 104 12:05:22 -1420.400369 0.0044 MDMin: 105 12:05:23 -1420.400371 0.0037 MDMin: 106 12:05:24 -1420.400373 0.0045 MDMin: 107 12:05:24 -1420.400376 0.0054 MDMin: 108 12:05:25 -1420.400378 0.0045 MDMin: 109 12:05:26 -1420.400380 0.0032 MDMin: 110 12:05:27 -1420.400382 0.0031 MDMin: 111 12:05:29 -1420.400384 0.0038 MDMin: 112 12:05:29 -1420.400387 0.0043 MDMin: 113 12:05:30 -1420.400388 0.0038 MDMin: 114 12:05:31 -1420.400390 0.0030 MDMin: 115 12:05:32 -1420.400391 0.0034 MDMin: 116 12:05:33 -1420.400394 0.0040 MDMin: 117 12:05:34 -1420.400395 0.0034 MDMin: 118 12:05:34 -1420.400397 0.0025 MDMin: 119 12:05:35 -1420.400398 0.0024 MDMin: 120 12:05:36 -1420.400399 0.0027 MDMin: 121 12:05:37 -1420.400401 0.0030 MDMin: 122 12:05:38 -1420.400402 0.0038 MDMin: 123 12:05:39 -1420.400404 0.0032 MDMin: 124 12:05:40 -1420.400405 0.0019 MDMin: 125 12:05:41 -1420.400406 0.0017 MDMin: 126 12:05:41 -1420.400408 0.0019 MDMin: 127 12:05:42 -1420.400409 0.0023 MDMin: 128 12:05:43 -1420.400410 0.0023 MDMin: 129 12:05:44 -1420.400411 0.0029 MDMin: 130 12:05:45 -1420.400413 0.0027 MDMin: 131 12:05:46 -1420.400414 0.0016 MDMin: 132 12:05:47 -1420.400414 0.0013 MDMin: 133 12:05:48 -1420.400416 0.0013 MDMin: 134 12:05:49 -1420.400416 0.0022 MDMin: 135 12:05:49 -1420.400418 0.0030 MDMin: 136 12:05:50 -1420.400419 0.0013 MDMin: 137 12:05:51 -1420.400419 0.0013 MDMin: 138 12:05:52 -1420.400420 0.0008 Optimization terminated successfully. Current function value: 1420.396600 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1035166706813015 Migration Energy: 0.6483351448503072 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:05:54 -2456.803922 2.1629 MDMin: 1 12:05:55 -2457.135759 1.6374 MDMin: 2 12:05:55 -2457.590624 0.4402 MDMin: 3 12:05:57 -2457.719673 0.2552 MDMin: 4 12:05:58 -2457.734840 0.0995 MDMin: 5 12:05:59 -2457.750549 0.0828 MDMin: 6 12:06:00 -2457.762867 0.0525 MDMin: 7 12:06:01 -2457.771496 0.0866 MDMin: 8 12:06:02 -2457.775838 0.0822 MDMin: 9 12:06:03 -2457.778527 0.0284 MDMin: 10 12:06:03 -2457.780799 0.0239 MDMin: 11 12:06:04 -2457.783384 0.0220 MDMin: 12 12:06:05 -2457.785964 0.0442 MDMin: 13 12:06:06 -2457.787904 0.1054 MDMin: 14 12:06:07 -2457.788569 0.0357 MDMin: 15 12:06:08 -2457.789161 0.0269 MDMin: 16 12:06:08 -2457.789902 0.0274 MDMin: 17 12:06:09 -2457.790695 0.0404 MDMin: 18 12:06:10 -2457.791326 0.0550 MDMin: 19 12:06:11 -2457.791692 0.0269 MDMin: 20 12:06:11 -2457.792064 0.0147 MDMin: 21 12:06:12 -2457.792532 0.0143 MDMin: 22 12:06:13 -2457.793064 0.0214 MDMin: 23 12:06:15 -2457.793570 0.0360 MDMin: 24 12:06:16 -2457.793908 0.0340 MDMin: 25 12:06:16 -2457.794118 0.0096 MDMin: 26 12:06:17 -2457.794391 0.0088 MDMin: 27 12:06:18 -2457.794724 0.0094 MDMin: 28 12:06:19 -2457.795122 0.0185 MDMin: 29 12:06:21 -2457.795481 0.0337 MDMin: 30 12:06:21 -2457.795666 0.0242 MDMin: 31 12:06:22 -2457.795794 0.0072 MDMin: 32 12:06:24 -2457.795973 0.0065 MDMin: 33 12:06:25 -2457.796201 0.0066 MDMin: 34 12:06:26 -2457.796479 0.0098 MDMin: 35 12:06:27 -2457.796750 0.0219 MDMin: 36 12:06:28 -2457.796931 0.0313 MDMin: 37 12:06:29 -2457.796994 0.0065 MDMin: 38 12:06:30 -2457.797102 0.0054 MDMin: 39 12:06:32 -2457.797243 0.0052 MDMin: 40 12:06:33 -2457.797412 0.0085 MDMin: 41 12:06:34 -2457.797576 0.0180 MDMin: 42 12:06:34 -2457.797690 0.0191 MDMin: 43 12:06:35 -2457.797745 0.0074 MDMin: 44 12:06:36 -2457.797818 0.0102 MDMin: 45 12:06:36 -2457.797913 0.0215 MDMin: 46 12:06:37 -2457.798007 0.0491 MDMin: 47 12:06:37 -2457.798053 0.0318 MDMin: 48 12:06:38 -2457.798084 0.0053 MDMin: 49 12:06:39 -2457.798134 0.0052 MDMin: 50 12:06:40 -2457.798206 0.0098 MDMin: 51 12:06:40 -2457.798289 0.0257 MDMin: 52 12:06:41 -2457.798360 0.0546 MDMin: 53 12:06:42 -2457.798382 0.0032 MDMin: 54 12:06:43 -2457.798421 0.0031 MDMin: 55 12:06:44 -2457.798478 0.0030 MDMin: 56 12:06:45 -2457.798549 0.0067 MDMin: 57 12:06:46 -2457.798627 0.0251 MDMin: 58 12:06:47 -2457.798685 0.0668 MDMin: 59 12:06:48 -2457.798700 0.0268 MDMin: 60 12:06:49 -2457.798731 0.0234 MDMin: 61 12:06:50 -2457.798754 0.0117 MDMin: 62 12:06:51 -2457.798780 0.0111 MDMin: 63 12:06:52 -2457.798813 0.0164 MDMin: 64 12:06:53 -2457.798845 0.0252 MDMin: 65 12:06:55 -2457.798868 0.0198 MDMin: 66 12:06:56 -2457.798885 0.0097 MDMin: 67 12:06:56 -2457.798908 0.0095 MDMin: 68 12:06:57 -2457.798935 0.0145 MDMin: 69 12:06:58 -2457.798963 0.0228 MDMin: 70 12:06:58 -2457.798981 0.0171 MDMin: 71 12:06:59 -2457.798996 0.0080 MDMin: 72 12:06:59 -2457.799015 0.0079 MDMin: 73 12:07:00 -2457.799038 0.0125 MDMin: 74 12:07:00 -2457.799062 0.0203 MDMin: 75 12:07:01 -2457.799077 0.0150 MDMin: 76 12:07:01 -2457.799089 0.0065 MDMin: 77 12:07:01 -2457.799104 0.0064 MDMin: 78 12:07:02 -2457.799124 0.0103 MDMin: 79 12:07:02 -2457.799143 0.0176 MDMin: 80 12:07:03 -2457.799157 0.0135 MDMin: 81 12:07:04 -2457.799166 0.0053 MDMin: 82 12:07:04 -2457.799179 0.0051 MDMin: 83 12:07:05 -2457.799195 0.0083 MDMin: 84 12:07:06 -2457.799212 0.0148 MDMin: 85 12:07:07 -2457.799224 0.0124 MDMin: 86 12:07:07 -2457.799231 0.0040 MDMin: 87 12:07:07 -2457.799242 0.0039 MDMin: 88 12:07:08 -2457.799256 0.0066 MDMin: 89 12:07:09 -2457.799271 0.0134 MDMin: 90 12:07:09 -2457.799281 0.0140 MDMin: 91 12:07:10 -2457.799288 0.0026 MDMin: 92 12:07:10 -2457.799295 0.0025 MDMin: 93 12:07:11 -2457.799308 0.0044 MDMin: 94 12:07:11 -2457.799321 0.0106 MDMin: 95 12:07:12 -2457.799333 0.0178 MDMin: 96 12:07:13 -2457.799338 0.0012 MDMin: 97 12:07:13 -2457.799345 0.0015 MDMin: 98 12:07:14 -2457.799355 0.0021 MDMin: 99 12:07:15 -2457.799367 0.0040 MDMin: 100 12:07:16 -2457.799379 0.0124 MDMin: 101 12:07:17 -2457.799390 0.0158 MDMin: 102 12:07:17 -2457.799392 0.0036 MDMin: 103 12:07:18 -2457.799398 0.0033 MDMin: 104 12:07:18 -2457.799405 0.0053 MDMin: 105 12:07:19 -2457.799412 0.0101 MDMin: 106 12:07:20 -2457.799418 0.0107 MDMin: 107 12:07:21 -2457.799421 0.0027 MDMin: 108 12:07:21 -2457.799426 0.0024 MDMin: 109 12:07:22 -2457.799432 0.0040 MDMin: 110 12:07:23 -2457.799438 0.0083 MDMin: 111 12:07:24 -2457.799444 0.0111 MDMin: 112 12:07:24 -2457.799446 0.0027 MDMin: 113 12:07:25 -2457.799450 0.0023 MDMin: 114 12:07:26 -2457.799455 0.0035 MDMin: 115 12:07:27 -2457.799460 0.0070 MDMin: 116 12:07:27 -2457.799465 0.0097 MDMin: 117 12:07:28 -2457.799468 0.0028 MDMin: 118 12:07:28 -2457.799471 0.0022 MDMin: 119 12:07:29 -2457.799475 0.0033 MDMin: 120 12:07:29 -2457.799479 0.0063 MDMin: 121 12:07:30 -2457.799483 0.0083 MDMin: 122 12:07:30 -2457.799485 0.0029 MDMin: 123 12:07:31 -2457.799488 0.0025 MDMin: 124 12:07:31 -2457.799491 0.0036 MDMin: 125 12:07:32 -2457.799495 0.0060 MDMin: 126 12:07:33 -2457.799497 0.0064 MDMin: 127 12:07:33 -2457.799500 0.0029 MDMin: 128 12:07:34 -2457.799502 0.0027 MDMin: 129 12:07:34 -2457.799504 0.0038 MDMin: 130 12:07:35 -2457.799507 0.0056 MDMin: 131 12:07:35 -2457.799510 0.0049 MDMin: 132 12:07:36 -2457.799512 0.0029 MDMin: 133 12:07:37 -2457.799513 0.0030 MDMin: 134 12:07:37 -2457.799516 0.0040 MDMin: 135 12:07:37 -2457.799518 0.0048 MDMin: 136 12:07:38 -2457.799520 0.0036 MDMin: 137 12:07:38 -2457.799522 0.0027 MDMin: 138 12:07:39 -2457.799523 0.0028 MDMin: 139 12:07:39 -2457.799525 0.0036 MDMin: 140 12:07:40 -2457.799527 0.0048 MDMin: 141 12:07:41 -2457.799529 0.0040 MDMin: 142 12:07:41 -2457.799530 0.0023 MDMin: 143 12:07:41 -2457.799531 0.0021 MDMin: 144 12:07:42 -2457.799533 0.0027 MDMin: 145 12:07:42 -2457.799535 0.0036 MDMin: 146 12:07:43 -2457.799536 0.0034 MDMin: 147 12:07:44 -2457.799538 0.0032 MDMin: 148 12:07:44 -2457.799539 0.0028 MDMin: 149 12:07:45 -2457.799540 0.0025 MDMin: 150 12:07:45 -2457.799541 0.0031 MDMin: 151 12:07:46 -2457.799543 0.0034 MDMin: 152 12:07:46 -2457.799544 0.0025 MDMin: 153 12:07:47 -2457.799545 0.0019 MDMin: 154 12:07:47 -2457.799546 0.0020 MDMin: 155 12:07:48 -2457.799547 0.0030 MDMin: 156 12:07:48 -2457.799549 0.0036 MDMin: 157 12:07:49 -2457.799550 0.0020 MDMin: 158 12:07:49 -2457.799550 0.0014 MDMin: 159 12:07:50 -2457.799552 0.0015 MDMin: 160 12:07:50 -2457.799553 0.0026 MDMin: 161 12:07:51 -2457.799554 0.0037 MDMin: 162 12:07:51 -2457.799555 0.0018 MDMin: 163 12:07:52 -2457.799556 0.0016 MDMin: 164 12:07:52 -2457.799557 0.0018 MDMin: 165 12:07:53 -2457.799558 0.0019 MDMin: 166 12:07:53 -2457.799558 0.0027 MDMin: 167 12:07:53 -2457.799559 0.0025 MDMin: 168 12:07:54 -2457.799560 0.0013 MDMin: 169 12:07:54 -2457.799561 0.0013 MDMin: 170 12:07:55 -2457.799562 0.0011 MDMin: 171 12:07:55 -2457.799562 0.0019 MDMin: 172 12:07:55 -2457.799563 0.0028 MDMin: 173 12:07:55 -2457.799564 0.0014 MDMin: 174 12:07:56 -2457.799565 0.0015 MDMin: 175 12:07:56 -2457.799565 0.0014 MDMin: 176 12:07:56 -2457.799566 0.0013 MDMin: 177 12:07:57 -2457.799567 0.0018 MDMin: 178 12:07:57 -2457.799568 0.0020 MDMin: 179 12:07:57 -2457.799568 0.0011 MDMin: 180 12:07:57 -2457.799569 0.0015 MDMin: 181 12:07:57 -2457.799570 0.0014 MDMin: 182 12:07:58 -2457.799570 0.0010 MDMin: 183 12:07:58 -2457.799571 0.0015 MDMin: 184 12:07:58 -2457.799571 0.0015 MDMin: 185 12:07:59 -2457.799572 0.0009 Optimization terminated successfully. Current function value: 2457.795731 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1031524508744042 Migration Energy: 0.6484389959491637 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6480470401745606, 1.1043015958608748] [5, 0.6483351448503072, 1.1035166706813015] [6, 0.6484389959491637, 1.1031524508744042] [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: [0.6480470401745606, 0.6483351448503072] Fitting Results: (array([ 0.64863742, -0.03778422]), 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: [0.6483351448503072, 0.6484389959491637] Fitting Results: (array([ 0.64858165, -0.03081296]), 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: [0.6480470401745606, 0.6483351448503072, 0.6484389959491637] Fitting Results: (array([ 0.64861289, -0.03601144]), array([1.68575417e-10]), 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: [1.1043015958608748, 1.1035166706813015] Fitting Results: (array([1.10269314, 0.10294101]), 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: [1.1035166706813015, 1.1031524508744042] Fitting Results: (array([1.10265215, 0.10806522]), 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: [1.1043015958608748, 1.1035166706813015, 1.1031524508744042] Fitting Results: (array([1.10267511, 0.10424408]), array([9.10806288e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6485816485574829, 3.124176825475278e-05] Vacancy Formation Energy: [1.102652148941853, 2.2964209217990472e-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" 0.6485816485574829 "source-unit" "eV" "source-std-uncert-value" 3.124176825475278e-05 } "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" 4.090069212019444 "source-unit" "angstrom" } "host-b" { "source-value" 4.090069212019444 "source-unit" "angstrom" } "host-c" { "source-value" 4.090069212019444 "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" [ "Ag" ] } } { "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" 1.102652148941853 "source-unit" "eV" "source-std-uncert-value" 2.2964209217990472e-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" 4.090069212019444 "source-unit" "angstrom" } "host-b" { "source-value" 4.090069212019444 "source-unit" "angstrom" } "host-c" { "source-value" 4.090069212019444 "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" [ "Ag" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.399987591286227 "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" 4.090069212019444 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.090069212019444 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.090069212019444 "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" [ "Ag" ] } } ]