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_Wu_Trinkle_CuAg__MO_270337113239_004 fcc [4.09006920457] 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 12:54:11 -724.011356 2.1554 MDMin: 1 12:54:11 -724.340990 1.6328 MDMin: 2 12:54:11 -724.793896 0.4415 MDMin: 3 12:54:11 -724.921763 0.2560 MDMin: 4 12:54:11 -724.936714 0.1060 MDMin: 5 12:54:11 -724.952199 0.0839 MDMin: 6 12:54:11 -724.964377 0.0514 MDMin: 7 12:54:11 -724.973226 0.0859 MDMin: 8 12:54:11 -724.977817 0.0921 MDMin: 9 12:54:12 -724.980865 0.0293 MDMin: 10 12:54:12 -724.983229 0.0259 MDMin: 11 12:54:12 -724.985928 0.0266 MDMin: 12 12:54:12 -724.988620 0.0656 MDMin: 13 12:54:12 -724.990504 0.1327 MDMin: 14 12:54:12 -724.991098 0.0180 MDMin: 15 12:54:12 -724.991941 0.0159 MDMin: 16 12:54:12 -724.992981 0.0181 MDMin: 17 12:54:12 -724.994079 0.0277 MDMin: 18 12:54:12 -724.995067 0.0476 MDMin: 19 12:54:13 -724.995501 0.0384 MDMin: 20 12:54:13 -724.995818 0.0139 MDMin: 21 12:54:13 -724.996245 0.0129 MDMin: 22 12:54:13 -724.996762 0.0188 MDMin: 23 12:54:13 -724.997282 0.0345 MDMin: 24 12:54:13 -724.997614 0.0426 MDMin: 25 12:54:13 -724.997772 0.0094 MDMin: 26 12:54:13 -724.998006 0.0093 MDMin: 27 12:54:13 -724.998313 0.0085 MDMin: 28 12:54:13 -724.998664 0.0084 MDMin: 29 12:54:14 -724.999012 0.0187 MDMin: 30 12:54:14 -724.999280 0.0411 MDMin: 31 12:54:14 -724.999332 0.0131 MDMin: 32 12:54:14 -724.999441 0.0094 MDMin: 33 12:54:14 -724.999555 0.0083 MDMin: 34 12:54:14 -724.999675 0.0109 MDMin: 35 12:54:14 -724.999774 0.0136 MDMin: 36 12:54:14 -724.999854 0.0127 MDMin: 37 12:54:14 -724.999914 0.0066 MDMin: 38 12:54:14 -724.999977 0.0056 MDMin: 39 12:54:15 -725.000045 0.0062 MDMin: 40 12:54:15 -725.000110 0.0094 MDMin: 41 12:54:15 -725.000166 0.0104 MDMin: 42 12:54:15 -725.000199 0.0051 MDMin: 43 12:54:15 -725.000232 0.0035 MDMin: 44 12:54:15 -725.000267 0.0037 MDMin: 45 12:54:15 -725.000310 0.0051 MDMin: 46 12:54:16 -725.000343 0.0075 MDMin: 47 12:54:16 -725.000362 0.0043 MDMin: 48 12:54:16 -725.000380 0.0027 MDMin: 49 12:54:16 -725.000400 0.0025 MDMin: 50 12:54:16 -725.000423 0.0037 MDMin: 51 12:54:16 -725.000447 0.0066 MDMin: 52 12:54:17 -725.000461 0.0063 MDMin: 53 12:54:17 -725.000470 0.0032 MDMin: 54 12:54:17 -725.000481 0.0039 MDMin: 55 12:54:17 -725.000494 0.0077 MDMin: 56 12:54:17 -725.000508 0.0155 MDMin: 57 12:54:17 -725.000515 0.0105 MDMin: 58 12:54:17 -725.000519 0.0031 MDMin: 59 12:54:17 -725.000526 0.0032 MDMin: 60 12:54:18 -725.000535 0.0056 MDMin: 61 12:54:18 -725.000545 0.0121 MDMin: 62 12:54:18 -725.000551 0.0131 MDMin: 63 12:54:18 -725.000554 0.0013 MDMin: 64 12:54:18 -725.000558 0.0016 MDMin: 65 12:54:18 -725.000566 0.0022 MDMin: 66 12:54:18 -725.000572 0.0032 MDMin: 67 12:54:18 -725.000581 0.0087 MDMin: 68 12:54:18 -725.000586 0.0092 MDMin: 69 12:54:19 -725.000588 0.0011 MDMin: 70 12:54:19 -725.000591 0.0017 MDMin: 71 12:54:19 -725.000595 0.0020 MDMin: 72 12:54:19 -725.000601 0.0029 MDMin: 73 12:54:19 -725.000604 0.0037 MDMin: 74 12:54:19 -725.000609 0.0044 MDMin: 75 12:54:19 -725.000612 0.0034 MDMin: 76 12:54:20 -725.000614 0.0032 MDMin: 77 12:54:20 -725.000616 0.0032 MDMin: 78 12:54:20 -725.000619 0.0032 MDMin: 79 12:54:20 -725.000620 0.0036 MDMin: 80 12:54:20 -725.000623 0.0032 MDMin: 81 12:54:20 -725.000624 0.0023 MDMin: 82 12:54:20 -725.000626 0.0020 MDMin: 83 12:54:20 -725.000628 0.0022 MDMin: 84 12:54:20 -725.000629 0.0024 MDMin: 85 12:54:20 -725.000632 0.0023 MDMin: 86 12:54:20 -725.000633 0.0028 MDMin: 87 12:54:21 -725.000635 0.0025 MDMin: 88 12:54:21 -725.000636 0.0016 MDMin: 89 12:54:21 -725.000637 0.0018 MDMin: 90 12:54:21 -725.000639 0.0021 MDMin: 91 12:54:21 -725.000641 0.0016 MDMin: 92 12:54:21 -725.000642 0.0013 MDMin: 93 12:54:21 -725.000643 0.0010 MDMin: 94 12:54:21 -725.000644 0.0016 MDMin: 95 12:54:21 -725.000646 0.0021 MDMin: 96 12:54:22 -725.000647 0.0010 MDMin: 97 12:54:22 -725.000648 0.0015 MDMin: 98 12:54:22 -725.000649 0.0014 MDMin: 99 12:54:22 -725.000651 0.0013 MDMin: 100 12:54:22 -725.000651 0.0013 MDMin: 101 12:54:22 -725.000653 0.0005 Optimization terminated successfully. Current function value: 724.996859 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10428651108 Migration Energy: 0.648063154209 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:54:25 -1419.406208 2.1612 MDMin: 1 12:54:25 -1419.737556 1.6364 MDMin: 2 12:54:25 -1420.192025 0.4406 MDMin: 3 12:54:25 -1420.320811 0.2554 MDMin: 4 12:54:26 -1420.335943 0.1010 MDMin: 5 12:54:26 -1420.351619 0.0832 MDMin: 6 12:54:26 -1420.363921 0.0523 MDMin: 7 12:54:26 -1420.372595 0.0870 MDMin: 8 12:54:26 -1420.376945 0.0852 MDMin: 9 12:54:26 -1420.379669 0.0283 MDMin: 10 12:54:27 -1420.381933 0.0239 MDMin: 11 12:54:27 -1420.384518 0.0222 MDMin: 12 12:54:27 -1420.387113 0.0503 MDMin: 13 12:54:27 -1420.389078 0.1189 MDMin: 14 12:54:27 -1420.389717 0.0398 MDMin: 15 12:54:28 -1420.390349 0.0245 MDMin: 16 12:54:28 -1420.391123 0.0246 MDMin: 17 12:54:28 -1420.391952 0.0394 MDMin: 18 12:54:28 -1420.392677 0.0539 MDMin: 19 12:54:28 -1420.393097 0.0288 MDMin: 20 12:54:28 -1420.393493 0.0147 MDMin: 21 12:54:29 -1420.393988 0.0137 MDMin: 22 12:54:29 -1420.394556 0.0198 MDMin: 23 12:54:29 -1420.395108 0.0335 MDMin: 24 12:54:29 -1420.395493 0.0359 MDMin: 25 12:54:29 -1420.395717 0.0102 MDMin: 26 12:54:30 -1420.396004 0.0092 MDMin: 27 12:54:30 -1420.396366 0.0094 MDMin: 28 12:54:30 -1420.396764 0.0180 MDMin: 29 12:54:30 -1420.397149 0.0332 MDMin: 30 12:54:30 -1420.397348 0.0252 MDMin: 31 12:54:30 -1420.397473 0.0076 MDMin: 32 12:54:31 -1420.397651 0.0070 MDMin: 33 12:54:31 -1420.397878 0.0070 MDMin: 34 12:54:31 -1420.398155 0.0074 MDMin: 35 12:54:31 -1420.398432 0.0175 MDMin: 36 12:54:32 -1420.398622 0.0338 MDMin: 37 12:54:32 -1420.398682 0.0090 MDMin: 38 12:54:32 -1420.398784 0.0058 MDMin: 39 12:54:32 -1420.398905 0.0058 MDMin: 40 12:54:32 -1420.399036 0.0082 MDMin: 41 12:54:32 -1420.399165 0.0135 MDMin: 42 12:54:33 -1420.399246 0.0112 MDMin: 43 12:54:33 -1420.399297 0.0075 MDMin: 44 12:54:33 -1420.399363 0.0112 MDMin: 45 12:54:33 -1420.399437 0.0237 MDMin: 46 12:54:34 -1420.399504 0.0474 MDMin: 47 12:54:34 -1420.399534 0.0182 MDMin: 48 12:54:34 -1420.399566 0.0097 MDMin: 49 12:54:34 -1420.399608 0.0121 MDMin: 50 12:54:35 -1420.399663 0.0228 MDMin: 51 12:54:35 -1420.399708 0.0392 MDMin: 52 12:54:35 -1420.399732 0.0156 MDMin: 53 12:54:35 -1420.399755 0.0090 MDMin: 54 12:54:35 -1420.399791 0.0113 MDMin: 55 12:54:36 -1420.399828 0.0208 MDMin: 56 12:54:36 -1420.399864 0.0327 MDMin: 57 12:54:36 -1420.399882 0.0125 MDMin: 58 12:54:36 -1420.399901 0.0081 MDMin: 59 12:54:36 -1420.399929 0.0107 MDMin: 60 12:54:36 -1420.399958 0.0195 MDMin: 61 12:54:37 -1420.399984 0.0277 MDMin: 62 12:54:37 -1420.399998 0.0091 MDMin: 63 12:54:37 -1420.400013 0.0068 MDMin: 64 12:54:37 -1420.400036 0.0098 MDMin: 65 12:54:37 -1420.400059 0.0186 MDMin: 66 12:54:38 -1420.400078 0.0241 MDMin: 67 12:54:38 -1420.400088 0.0058 MDMin: 68 12:54:38 -1420.400100 0.0049 MDMin: 69 12:54:38 -1420.400119 0.0079 MDMin: 70 12:54:38 -1420.400138 0.0168 MDMin: 71 12:54:38 -1420.400154 0.0232 MDMin: 72 12:54:39 -1420.400161 0.0025 MDMin: 73 12:54:39 -1420.400171 0.0023 MDMin: 74 12:54:39 -1420.400186 0.0041 MDMin: 75 12:54:39 -1420.400202 0.0104 MDMin: 76 12:54:39 -1420.400219 0.0240 MDMin: 77 12:54:40 -1420.400224 0.0053 MDMin: 78 12:54:40 -1420.400231 0.0035 MDMin: 79 12:54:40 -1420.400241 0.0049 MDMin: 80 12:54:40 -1420.400252 0.0102 MDMin: 81 12:54:41 -1420.400263 0.0174 MDMin: 82 12:54:41 -1420.400267 0.0050 MDMin: 83 12:54:41 -1420.400273 0.0035 MDMin: 84 12:54:41 -1420.400279 0.0050 MDMin: 85 12:54:42 -1420.400289 0.0097 MDMin: 86 12:54:42 -1420.400295 0.0140 MDMin: 87 12:54:42 -1420.400299 0.0039 MDMin: 88 12:54:42 -1420.400304 0.0032 MDMin: 89 12:54:42 -1420.400309 0.0049 MDMin: 90 12:54:43 -1420.400317 0.0093 MDMin: 91 12:54:43 -1420.400321 0.0111 MDMin: 92 12:54:43 -1420.400325 0.0029 MDMin: 93 12:54:43 -1420.400328 0.0026 MDMin: 94 12:54:43 -1420.400333 0.0042 MDMin: 95 12:54:44 -1420.400339 0.0083 MDMin: 96 12:54:44 -1420.400343 0.0094 MDMin: 97 12:54:44 -1420.400345 0.0023 MDMin: 98 12:54:44 -1420.400348 0.0022 MDMin: 99 12:54:44 -1420.400352 0.0035 MDMin: 100 12:54:44 -1420.400357 0.0069 MDMin: 101 12:54:45 -1420.400360 0.0080 MDMin: 102 12:54:45 -1420.400362 0.0022 MDMin: 103 12:54:45 -1420.400365 0.0021 MDMin: 104 12:54:45 -1420.400368 0.0033 MDMin: 105 12:54:45 -1420.400371 0.0059 MDMin: 106 12:54:46 -1420.400374 0.0062 MDMin: 107 12:54:46 -1420.400376 0.0024 MDMin: 108 12:54:46 -1420.400378 0.0023 MDMin: 109 12:54:46 -1420.400380 0.0034 MDMin: 110 12:54:46 -1420.400383 0.0050 MDMin: 111 12:54:46 -1420.400385 0.0043 MDMin: 112 12:54:47 -1420.400387 0.0025 MDMin: 113 12:54:47 -1420.400388 0.0027 MDMin: 114 12:54:47 -1420.400390 0.0036 MDMin: 115 12:54:47 -1420.400392 0.0040 MDMin: 116 12:54:47 -1420.400393 0.0029 MDMin: 117 12:54:48 -1420.400395 0.0023 MDMin: 118 12:54:48 -1420.400396 0.0024 MDMin: 119 12:54:48 -1420.400398 0.0028 MDMin: 120 12:54:48 -1420.400400 0.0040 MDMin: 121 12:54:48 -1420.400401 0.0035 MDMin: 122 12:54:48 -1420.400402 0.0018 MDMin: 123 12:54:49 -1420.400403 0.0015 MDMin: 124 12:54:49 -1420.400405 0.0018 MDMin: 125 12:54:49 -1420.400406 0.0031 MDMin: 126 12:54:49 -1420.400408 0.0040 MDMin: 127 12:54:49 -1420.400409 0.0014 MDMin: 128 12:54:50 -1420.400409 0.0013 MDMin: 129 12:54:50 -1420.400411 0.0016 MDMin: 130 12:54:50 -1420.400412 0.0017 MDMin: 131 12:54:50 -1420.400413 0.0017 MDMin: 132 12:54:50 -1420.400414 0.0027 MDMin: 133 12:54:51 -1420.400415 0.0028 MDMin: 134 12:54:51 -1420.400416 0.0011 MDMin: 135 12:54:51 -1420.400417 0.0015 MDMin: 136 12:54:51 -1420.400418 0.0015 MDMin: 137 12:54:51 -1420.400419 0.0013 MDMin: 138 12:54:52 -1420.400419 0.0020 MDMin: 139 12:54:52 -1420.400421 0.0021 MDMin: 140 12:54:52 -1420.400421 0.0012 MDMin: 141 12:54:52 -1420.400422 0.0013 MDMin: 142 12:54:52 -1420.400423 0.0005 Optimization terminated successfully. Current function value: 1420.396602 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10350296335 Migration Energy: 0.648346804932 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:54:56 -2456.804494 2.1621 MDMin: 1 12:54:56 -2457.136110 1.6369 MDMin: 2 12:54:56 -2457.590732 0.4401 MDMin: 3 12:54:57 -2457.719661 0.2552 MDMin: 4 12:54:57 -2457.734803 0.0999 MDMin: 5 12:54:57 -2457.750502 0.0828 MDMin: 6 12:54:57 -2457.762819 0.0525 MDMin: 7 12:54:58 -2457.771473 0.0866 MDMin: 8 12:54:58 -2457.775824 0.0828 MDMin: 9 12:54:58 -2457.778544 0.0283 MDMin: 10 12:54:59 -2457.780808 0.0239 MDMin: 11 12:54:59 -2457.783388 0.0220 MDMin: 12 12:54:59 -2457.785966 0.0455 MDMin: 13 12:54:59 -2457.787899 0.1094 MDMin: 14 12:55:00 -2457.788531 0.0372 MDMin: 15 12:55:00 -2457.789138 0.0271 MDMin: 16 12:55:00 -2457.789876 0.0274 MDMin: 17 12:55:00 -2457.790670 0.0402 MDMin: 18 12:55:01 -2457.791317 0.0546 MDMin: 19 12:55:01 -2457.791683 0.0269 MDMin: 20 12:55:01 -2457.792056 0.0151 MDMin: 21 12:55:02 -2457.792524 0.0150 MDMin: 22 12:55:02 -2457.793057 0.0226 MDMin: 23 12:55:02 -2457.793551 0.0380 MDMin: 24 12:55:02 -2457.793878 0.0325 MDMin: 25 12:55:03 -2457.794090 0.0098 MDMin: 26 12:55:03 -2457.794365 0.0089 MDMin: 27 12:55:03 -2457.794714 0.0101 MDMin: 28 12:55:03 -2457.795104 0.0200 MDMin: 29 12:55:04 -2457.795437 0.0345 MDMin: 30 12:55:04 -2457.795609 0.0193 MDMin: 31 12:55:04 -2457.795750 0.0073 MDMin: 32 12:55:05 -2457.795942 0.0066 MDMin: 33 12:55:05 -2457.796184 0.0075 MDMin: 34 12:55:05 -2457.796451 0.0157 MDMin: 35 12:55:05 -2457.796683 0.0284 MDMin: 36 12:55:06 -2457.796797 0.0144 MDMin: 37 12:55:06 -2457.796894 0.0057 MDMin: 38 12:55:06 -2457.797026 0.0052 MDMin: 39 12:55:07 -2457.797189 0.0053 MDMin: 40 12:55:07 -2457.797371 0.0105 MDMin: 41 12:55:07 -2457.797551 0.0204 MDMin: 42 12:55:07 -2457.797647 0.0156 MDMin: 43 12:55:08 -2457.797703 0.0057 MDMin: 44 12:55:08 -2457.797781 0.0080 MDMin: 45 12:55:08 -2457.797887 0.0188 MDMin: 46 12:55:09 -2457.797992 0.0511 MDMin: 47 12:55:09 -2457.798048 0.0515 MDMin: 48 12:55:09 -2457.798070 0.0092 MDMin: 49 12:55:09 -2457.798117 0.0084 MDMin: 50 12:55:10 -2457.798187 0.0147 MDMin: 51 12:55:10 -2457.798264 0.0347 MDMin: 52 12:55:10 -2457.798323 0.0543 MDMin: 53 12:55:10 -2457.798344 0.0032 MDMin: 54 12:55:11 -2457.798384 0.0032 MDMin: 55 12:55:11 -2457.798442 0.0040 MDMin: 56 12:55:11 -2457.798516 0.0113 MDMin: 57 12:55:12 -2457.798590 0.0397 MDMin: 58 12:55:12 -2457.798638 0.0611 MDMin: 59 12:55:12 -2457.798647 0.0313 MDMin: 60 12:55:12 -2457.798673 0.0193 MDMin: 61 12:55:13 -2457.798699 0.0135 MDMin: 62 12:55:13 -2457.798730 0.0159 MDMin: 63 12:55:13 -2457.798766 0.0235 MDMin: 64 12:55:14 -2457.798794 0.0270 MDMin: 65 12:55:14 -2457.798815 0.0147 MDMin: 66 12:55:14 -2457.798837 0.0114 MDMin: 67 12:55:14 -2457.798864 0.0144 MDMin: 68 12:55:15 -2457.798894 0.0215 MDMin: 69 12:55:15 -2457.798916 0.0217 MDMin: 70 12:55:15 -2457.798933 0.0107 MDMin: 71 12:55:15 -2457.798953 0.0092 MDMin: 72 12:55:16 -2457.798977 0.0127 MDMin: 73 12:55:16 -2457.799002 0.0193 MDMin: 74 12:55:16 -2457.799019 0.0170 MDMin: 75 12:55:17 -2457.799033 0.0080 MDMin: 76 12:55:17 -2457.799049 0.0073 MDMin: 77 12:55:17 -2457.799071 0.0108 MDMin: 78 12:55:17 -2457.799091 0.0171 MDMin: 79 12:55:18 -2457.799107 0.0138 MDMin: 80 12:55:18 -2457.799118 0.0063 MDMin: 81 12:55:18 -2457.799132 0.0060 MDMin: 82 12:55:19 -2457.799150 0.0092 MDMin: 83 12:55:19 -2457.799168 0.0152 MDMin: 84 12:55:19 -2457.799180 0.0122 MDMin: 85 12:55:19 -2457.799189 0.0056 MDMin: 86 12:55:20 -2457.799201 0.0055 MDMin: 87 12:55:20 -2457.799216 0.0088 MDMin: 88 12:55:20 -2457.799231 0.0147 MDMin: 89 12:55:20 -2457.799242 0.0116 MDMin: 90 12:55:21 -2457.799249 0.0052 MDMin: 91 12:55:21 -2457.799260 0.0051 MDMin: 92 12:55:21 -2457.799272 0.0081 MDMin: 93 12:55:22 -2457.799285 0.0138 MDMin: 94 12:55:22 -2457.799294 0.0111 MDMin: 95 12:55:22 -2457.799300 0.0045 MDMin: 96 12:55:22 -2457.799309 0.0044 MDMin: 97 12:55:23 -2457.799319 0.0072 MDMin: 98 12:55:23 -2457.799331 0.0128 MDMin: 99 12:55:23 -2457.799338 0.0109 MDMin: 100 12:55:24 -2457.799343 0.0038 MDMin: 101 12:55:24 -2457.799350 0.0038 MDMin: 102 12:55:24 -2457.799359 0.0063 MDMin: 103 12:55:24 -2457.799369 0.0118 MDMin: 104 12:55:25 -2457.799376 0.0108 MDMin: 105 12:55:25 -2457.799380 0.0030 MDMin: 106 12:55:25 -2457.799385 0.0029 MDMin: 107 12:55:25 -2457.799393 0.0050 MDMin: 108 12:55:26 -2457.799402 0.0102 MDMin: 109 12:55:26 -2457.799408 0.0116 MDMin: 110 12:55:26 -2457.799412 0.0019 MDMin: 111 12:55:27 -2457.799416 0.0018 MDMin: 112 12:55:27 -2457.799423 0.0032 MDMin: 113 12:55:27 -2457.799431 0.0075 MDMin: 114 12:55:28 -2457.799437 0.0128 MDMin: 115 12:55:28 -2457.799441 0.0018 MDMin: 116 12:55:28 -2457.799444 0.0016 MDMin: 117 12:55:29 -2457.799450 0.0028 MDMin: 118 12:55:29 -2457.799456 0.0063 MDMin: 119 12:55:29 -2457.799461 0.0110 MDMin: 120 12:55:29 -2457.799464 0.0027 MDMin: 121 12:55:30 -2457.799468 0.0022 MDMin: 122 12:55:30 -2457.799471 0.0034 MDMin: 123 12:55:30 -2457.799477 0.0064 MDMin: 124 12:55:31 -2457.799480 0.0094 MDMin: 125 12:55:31 -2457.799482 0.0030 MDMin: 126 12:55:31 -2457.799484 0.0022 MDMin: 127 12:55:31 -2457.799488 0.0030 MDMin: 128 12:55:32 -2457.799492 0.0054 MDMin: 129 12:55:32 -2457.799495 0.0073 MDMin: 130 12:55:32 -2457.799497 0.0034 MDMin: 131 12:55:33 -2457.799499 0.0027 MDMin: 132 12:55:33 -2457.799502 0.0035 MDMin: 133 12:55:33 -2457.799505 0.0052 MDMin: 134 12:55:34 -2457.799507 0.0062 MDMin: 135 12:55:34 -2457.799509 0.0035 MDMin: 136 12:55:34 -2457.799511 0.0025 MDMin: 137 12:55:35 -2457.799513 0.0029 MDMin: 138 12:55:35 -2457.799516 0.0042 MDMin: 139 12:55:35 -2457.799518 0.0058 MDMin: 140 12:55:36 -2457.799520 0.0039 MDMin: 141 12:55:36 -2457.799521 0.0023 MDMin: 142 12:55:36 -2457.799523 0.0023 MDMin: 143 12:55:36 -2457.799525 0.0032 MDMin: 144 12:55:37 -2457.799527 0.0051 MDMin: 145 12:55:37 -2457.799529 0.0045 MDMin: 146 12:55:37 -2457.799530 0.0019 MDMin: 147 12:55:38 -2457.799531 0.0017 MDMin: 148 12:55:38 -2457.799533 0.0023 MDMin: 149 12:55:38 -2457.799535 0.0043 MDMin: 150 12:55:39 -2457.799536 0.0053 MDMin: 151 12:55:39 -2457.799538 0.0015 MDMin: 152 12:55:39 -2457.799539 0.0015 MDMin: 153 12:55:40 -2457.799540 0.0020 MDMin: 154 12:55:40 -2457.799542 0.0031 MDMin: 155 12:55:40 -2457.799543 0.0045 MDMin: 156 12:55:40 -2457.799544 0.0028 MDMin: 157 12:55:41 -2457.799545 0.0015 MDMin: 158 12:55:41 -2457.799546 0.0017 MDMin: 159 12:55:41 -2457.799548 0.0026 MDMin: 160 12:55:42 -2457.799549 0.0030 MDMin: 161 12:55:42 -2457.799550 0.0031 MDMin: 162 12:55:42 -2457.799551 0.0022 MDMin: 163 12:55:43 -2457.799552 0.0016 MDMin: 164 12:55:43 -2457.799553 0.0021 MDMin: 165 12:55:43 -2457.799554 0.0027 MDMin: 166 12:55:44 -2457.799555 0.0022 MDMin: 167 12:55:44 -2457.799556 0.0023 MDMin: 168 12:55:44 -2457.799557 0.0021 MDMin: 169 12:55:44 -2457.799558 0.0017 MDMin: 170 12:55:45 -2457.799559 0.0021 MDMin: 171 12:55:45 -2457.799560 0.0023 MDMin: 172 12:55:45 -2457.799560 0.0016 MDMin: 173 12:55:46 -2457.799561 0.0019 MDMin: 174 12:55:46 -2457.799562 0.0019 MDMin: 175 12:55:46 -2457.799563 0.0015 MDMin: 176 12:55:47 -2457.799564 0.0019 MDMin: 177 12:55:47 -2457.799564 0.0027 MDMin: 178 12:55:47 -2457.799565 0.0020 MDMin: 179 12:55:47 -2457.799566 0.0009 Optimization terminated successfully. Current function value: 2457.795727 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10314757099 Migration Energy: 0.648448365674 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6480631542093533, 1.1042865110794082] [5, 0.6483468049320891, 1.1035029633453632] [6, 0.6484483656736302, 1.103147570989222] [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: [0.6480631542093533, 0.6483468049320891] Fitting Results: (array([ 0.64864441, -0.03720009]), 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: [0.6483468049320891, 0.6484483656736302] Fitting Results: (array([ 0.64858787, -0.03013341]), 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: [0.6480631542093533, 0.6483468049320891, 0.6484483656736302] Fitting Results: (array([ 0.64861954, -0.03540305]), array([1.73222365e-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: [1.1042865110794082, 1.1035029633453632] Fitting Results: (array([1.10268088, 0.10276036]), 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: [1.1035029633453632, 1.103147570989222] Fitting Results: (array([1.10265939, 0.10544608]), 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: [1.1042865110794082, 1.1035029633453632, 1.103147570989222] Fitting Results: (array([1.10267143, 0.10344333]), array([2.50204582e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6485878721867363, 3.816729179708428e-05] Vacancy Formation Energy: [1.1026593946758414, 1.9282910571223226e-05] FIRE Uncertainty: 1.50652819002e-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" 0.6485878721867363 "source-unit" "eV" "source-std-uncert-value" 3.816729179708428e-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" 4.09006920457 "source-unit" "angstrom" } "host-b" { "source-value" 4.09006920457 "source-unit" "angstrom" } "host-c" { "source-value" 4.09006920457 "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" 1.1026593946758414 "source-unit" "eV" "source-std-uncert-value" 1.9282910571223226e-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" 4.09006920457 "source-unit" "angstrom" } "host-b" { "source-value" 4.09006920457 "source-unit" "angstrom" } "host-c" { "source-value" 4.09006920457 "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" -11.39998759128616 "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" 4.09006920457 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09006920457 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09006920457 "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" ] } } ]