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_Williams_Mishin_Ag__MO_131620013077_004 fcc [4.09000015259] 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 11:45:22 -724.011809 2.1557 MDMin: 1 11:45:22 -724.341552 1.6327 MDMin: 2 11:45:22 -724.794568 0.4406 MDMin: 3 11:45:23 -724.922529 0.2579 MDMin: 4 11:45:23 -724.937524 0.1058 MDMin: 5 11:45:23 -724.953074 0.0828 MDMin: 6 11:45:23 -724.965289 0.0514 MDMin: 7 11:45:24 -724.974135 0.0820 MDMin: 8 11:45:24 -724.978744 0.0846 MDMin: 9 11:45:24 -724.981818 0.0293 MDMin: 10 11:45:24 -724.984197 0.0250 MDMin: 11 11:45:25 -724.986916 0.0235 MDMin: 12 11:45:25 -724.989652 0.0432 MDMin: 13 11:45:25 -724.991699 0.0951 MDMin: 14 11:45:25 -724.992545 0.0329 MDMin: 15 11:45:25 -724.993270 0.0242 MDMin: 16 11:45:26 -724.994156 0.0266 MDMin: 17 11:45:26 -724.995120 0.0442 MDMin: 18 11:45:26 -724.995934 0.0709 MDMin: 19 11:45:26 -724.996363 0.0420 MDMin: 20 11:45:27 -724.996704 0.0157 MDMin: 21 11:45:27 -724.997151 0.0133 MDMin: 22 11:45:27 -724.997692 0.0180 MDMin: 23 11:45:27 -724.998246 0.0325 MDMin: 24 11:45:27 -724.998632 0.0466 MDMin: 25 11:45:28 -724.998801 0.0101 MDMin: 26 11:45:28 -724.999038 0.0093 MDMin: 27 11:45:28 -724.999346 0.0090 MDMin: 28 11:45:28 -724.999691 0.0101 MDMin: 29 11:45:28 -725.000019 0.0233 MDMin: 30 11:45:28 -725.000197 0.0289 MDMin: 31 11:45:29 -725.000241 0.0125 MDMin: 32 11:45:29 -725.000341 0.0068 MDMin: 33 11:45:29 -725.000466 0.0064 MDMin: 34 11:45:29 -725.000607 0.0070 MDMin: 35 11:45:29 -725.000742 0.0126 MDMin: 36 11:45:29 -725.000838 0.0148 MDMin: 37 11:45:29 -725.000884 0.0049 MDMin: 38 11:45:29 -725.000947 0.0047 MDMin: 39 11:45:29 -725.001021 0.0044 MDMin: 40 11:45:29 -725.001117 0.0045 MDMin: 41 11:45:30 -725.001201 0.0103 MDMin: 42 11:45:30 -725.001253 0.0151 MDMin: 43 11:45:30 -725.001268 0.0063 MDMin: 44 11:45:30 -725.001296 0.0034 MDMin: 45 11:45:30 -725.001325 0.0033 MDMin: 46 11:45:30 -725.001365 0.0034 MDMin: 47 11:45:30 -725.001400 0.0061 MDMin: 48 11:45:31 -725.001427 0.0073 MDMin: 49 11:45:31 -725.001438 0.0026 MDMin: 50 11:45:31 -725.001453 0.0029 MDMin: 51 11:45:31 -725.001474 0.0061 MDMin: 52 11:45:31 -725.001493 0.0154 MDMin: 53 11:45:32 -725.001507 0.0176 MDMin: 54 11:45:32 -725.001512 0.0022 MDMin: 55 11:45:32 -725.001521 0.0021 MDMin: 56 11:45:32 -725.001533 0.0038 MDMin: 57 11:45:32 -725.001548 0.0096 MDMin: 58 11:45:33 -725.001559 0.0179 MDMin: 59 11:45:33 -725.001563 0.0021 MDMin: 60 11:45:33 -725.001570 0.0021 MDMin: 61 11:45:33 -725.001578 0.0038 MDMin: 62 11:45:33 -725.001588 0.0088 MDMin: 63 11:45:33 -725.001594 0.0114 MDMin: 64 11:45:34 -725.001598 0.0014 MDMin: 65 11:45:34 -725.001602 0.0017 MDMin: 66 11:45:34 -725.001608 0.0022 MDMin: 67 11:45:34 -725.001615 0.0033 MDMin: 68 11:45:34 -725.001621 0.0047 MDMin: 69 11:45:34 -725.001629 0.0049 MDMin: 70 11:45:35 -725.001632 0.0024 MDMin: 71 11:45:35 -725.001635 0.0023 MDMin: 72 11:45:35 -725.001638 0.0034 MDMin: 73 11:45:35 -725.001642 0.0052 MDMin: 74 11:45:35 -725.001644 0.0042 MDMin: 75 11:45:35 -725.001647 0.0021 MDMin: 76 11:45:35 -725.001648 0.0020 MDMin: 77 11:45:36 -725.001651 0.0026 MDMin: 78 11:45:36 -725.001654 0.0035 MDMin: 79 11:45:36 -725.001656 0.0031 MDMin: 80 11:45:36 -725.001657 0.0027 MDMin: 81 11:45:36 -725.001660 0.0023 MDMin: 82 11:45:36 -725.001661 0.0020 MDMin: 83 11:45:36 -725.001663 0.0019 MDMin: 84 11:45:37 -725.001665 0.0019 MDMin: 85 11:45:37 -725.001666 0.0018 MDMin: 86 11:45:37 -725.001668 0.0016 MDMin: 87 11:45:37 -725.001669 0.0015 MDMin: 88 11:45:37 -725.001671 0.0015 MDMin: 89 11:45:37 -725.001672 0.0015 MDMin: 90 11:45:37 -725.001674 0.0012 MDMin: 91 11:45:38 -725.001675 0.0017 MDMin: 92 11:45:38 -725.001677 0.0020 MDMin: 93 11:45:38 -725.001678 0.0012 MDMin: 94 11:45:38 -725.001679 0.0013 MDMin: 95 11:45:38 -725.001680 0.0015 MDMin: 96 11:45:38 -725.001681 0.0015 MDMin: 97 11:45:38 -725.001683 0.0015 MDMin: 98 11:45:39 -725.001683 0.0014 MDMin: 99 11:45:39 -725.001685 0.0006 Optimization terminated successfully. Current function value: 724.997899 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10412930658 Migration Energy: 0.647965616003 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:45:43 -1419.407347 2.1617 MDMin: 1 11:45:43 -1419.738831 1.6363 MDMin: 2 11:45:43 -1420.193437 0.4396 MDMin: 3 11:45:44 -1420.322295 0.2576 MDMin: 4 11:45:44 -1420.337456 0.1013 MDMin: 5 11:45:44 -1420.353193 0.0827 MDMin: 6 11:45:45 -1420.365548 0.0523 MDMin: 7 11:45:45 -1420.374236 0.0841 MDMin: 8 11:45:45 -1420.378605 0.0814 MDMin: 9 11:45:45 -1420.381352 0.0279 MDMin: 10 11:45:46 -1420.383617 0.0242 MDMin: 11 11:45:46 -1420.386203 0.0229 MDMin: 12 11:45:46 -1420.388804 0.0387 MDMin: 13 11:45:46 -1420.390794 0.0870 MDMin: 14 11:45:47 -1420.391468 0.0280 MDMin: 15 11:45:47 -1420.392128 0.0208 MDMin: 16 11:45:47 -1420.392939 0.0227 MDMin: 17 11:45:48 -1420.393828 0.0388 MDMin: 18 11:45:48 -1420.394669 0.0667 MDMin: 19 11:45:48 -1420.395134 0.0505 MDMin: 20 11:45:49 -1420.395445 0.0147 MDMin: 21 11:45:49 -1420.395870 0.0118 MDMin: 22 11:45:49 -1420.396405 0.0142 MDMin: 23 11:45:49 -1420.396989 0.0253 MDMin: 24 11:45:50 -1420.397516 0.0504 MDMin: 25 11:45:50 -1420.397760 0.0205 MDMin: 26 11:45:51 -1420.397977 0.0092 MDMin: 27 11:45:51 -1420.398267 0.0091 MDMin: 28 11:45:51 -1420.398608 0.0110 MDMin: 29 11:45:51 -1420.398997 0.0202 MDMin: 30 11:45:51 -1420.399306 0.0359 MDMin: 31 11:45:52 -1420.399435 0.0078 MDMin: 32 11:45:52 -1420.399584 0.0071 MDMin: 33 11:45:52 -1420.399790 0.0070 MDMin: 34 11:45:53 -1420.400029 0.0072 MDMin: 35 11:45:53 -1420.400271 0.0167 MDMin: 36 11:45:53 -1420.400447 0.0233 MDMin: 37 11:45:53 -1420.400512 0.0055 MDMin: 38 11:45:53 -1420.400616 0.0054 MDMin: 39 11:45:54 -1420.400749 0.0050 MDMin: 40 11:45:54 -1420.400907 0.0053 MDMin: 41 11:45:54 -1420.401080 0.0193 MDMin: 42 11:45:54 -1420.401188 0.0493 MDMin: 43 11:45:55 -1420.401210 0.0221 MDMin: 44 11:45:55 -1420.401260 0.0147 MDMin: 45 11:45:55 -1420.401305 0.0129 MDMin: 46 11:45:55 -1420.401358 0.0184 MDMin: 47 11:45:56 -1420.401418 0.0320 MDMin: 48 11:45:56 -1420.401461 0.0377 MDMin: 49 11:45:56 -1420.401487 0.0139 MDMin: 50 11:45:57 -1420.401520 0.0116 MDMin: 51 11:45:57 -1420.401563 0.0176 MDMin: 52 11:45:58 -1420.401612 0.0323 MDMin: 53 11:45:58 -1420.401641 0.0328 MDMin: 54 11:45:58 -1420.401661 0.0082 MDMin: 55 11:45:59 -1420.401689 0.0076 MDMin: 56 11:45:59 -1420.401724 0.0131 MDMin: 57 11:46:00 -1420.401767 0.0288 MDMin: 58 11:46:00 -1420.401792 0.0351 MDMin: 59 11:46:01 -1420.401804 0.0027 MDMin: 60 11:46:01 -1420.401826 0.0026 MDMin: 61 11:46:01 -1420.401855 0.0025 MDMin: 62 11:46:01 -1420.401894 0.0037 MDMin: 63 11:46:02 -1420.401930 0.0069 MDMin: 64 11:46:02 -1420.401956 0.0248 MDMin: 65 11:46:02 -1420.401996 0.0138 MDMin: 66 11:46:03 -1420.402005 0.0048 MDMin: 67 11:46:03 -1420.402018 0.0052 MDMin: 68 11:46:04 -1420.402036 0.0095 MDMin: 69 11:46:04 -1420.402054 0.0202 MDMin: 70 11:46:05 -1420.402067 0.0190 MDMin: 71 11:46:05 -1420.402072 0.0022 MDMin: 72 11:46:05 -1420.402082 0.0020 MDMin: 73 11:46:06 -1420.402095 0.0036 MDMin: 74 11:46:06 -1420.402111 0.0091 MDMin: 75 11:46:07 -1420.402126 0.0221 MDMin: 76 11:46:07 -1420.402134 0.0075 MDMin: 77 11:46:08 -1420.402139 0.0034 MDMin: 78 11:46:08 -1420.402147 0.0040 MDMin: 79 11:46:08 -1420.402157 0.0075 MDMin: 80 11:46:09 -1420.402167 0.0148 MDMin: 81 11:46:09 -1420.402173 0.0107 MDMin: 82 11:46:10 -1420.402177 0.0034 MDMin: 83 11:46:10 -1420.402182 0.0032 MDMin: 84 11:46:11 -1420.402189 0.0053 MDMin: 85 11:46:11 -1420.402197 0.0105 MDMin: 86 11:46:11 -1420.402203 0.0117 MDMin: 87 11:46:12 -1420.402206 0.0026 MDMin: 88 11:46:12 -1420.402210 0.0022 MDMin: 89 11:46:13 -1420.402215 0.0035 MDMin: 90 11:46:13 -1420.402222 0.0073 MDMin: 91 11:46:13 -1420.402227 0.0111 MDMin: 92 11:46:14 -1420.402230 0.0030 MDMin: 93 11:46:14 -1420.402233 0.0024 MDMin: 94 11:46:14 -1420.402237 0.0036 MDMin: 95 11:46:15 -1420.402242 0.0064 MDMin: 96 11:46:15 -1420.402245 0.0081 MDMin: 97 11:46:15 -1420.402248 0.0032 MDMin: 98 11:46:16 -1420.402250 0.0027 MDMin: 99 11:46:16 -1420.402253 0.0037 MDMin: 100 11:46:16 -1420.402257 0.0056 MDMin: 101 11:46:16 -1420.402259 0.0057 MDMin: 102 11:46:17 -1420.402261 0.0031 MDMin: 103 11:46:17 -1420.402263 0.0030 MDMin: 104 11:46:18 -1420.402266 0.0038 MDMin: 105 11:46:18 -1420.402268 0.0047 MDMin: 106 11:46:18 -1420.402270 0.0039 MDMin: 107 11:46:19 -1420.402272 0.0028 MDMin: 108 11:46:19 -1420.402274 0.0032 MDMin: 109 11:46:20 -1420.402276 0.0040 MDMin: 110 11:46:20 -1420.402278 0.0038 MDMin: 111 11:46:20 -1420.402279 0.0027 MDMin: 112 11:46:21 -1420.402281 0.0023 MDMin: 113 11:46:21 -1420.402282 0.0031 MDMin: 114 11:46:21 -1420.402284 0.0041 MDMin: 115 11:46:21 -1420.402286 0.0031 MDMin: 116 11:46:22 -1420.402286 0.0027 MDMin: 117 11:46:22 -1420.402288 0.0026 MDMin: 118 11:46:22 -1420.402290 0.0024 MDMin: 119 11:46:22 -1420.402290 0.0022 MDMin: 120 11:46:23 -1420.402292 0.0020 MDMin: 121 11:46:23 -1420.402293 0.0028 MDMin: 122 11:46:23 -1420.402294 0.0031 MDMin: 123 11:46:24 -1420.402296 0.0018 MDMin: 124 11:46:24 -1420.402296 0.0018 MDMin: 125 11:46:24 -1420.402297 0.0019 MDMin: 126 11:46:24 -1420.402299 0.0016 MDMin: 127 11:46:24 -1420.402299 0.0020 MDMin: 128 11:46:24 -1420.402300 0.0019 MDMin: 129 11:46:25 -1420.402301 0.0011 MDMin: 130 11:46:25 -1420.402302 0.0015 MDMin: 131 11:46:25 -1420.402303 0.0015 MDMin: 132 11:46:25 -1420.402304 0.0011 MDMin: 133 11:46:26 -1420.402305 0.0015 MDMin: 134 11:46:26 -1420.402306 0.0015 MDMin: 135 11:46:26 -1420.402306 0.0009 Optimization terminated successfully. Current function value: 1420.398489 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10336633657 Migration Energy: 0.648132052009 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:46:31 -2456.806616 2.1626 MDMin: 1 11:46:31 -2457.138387 1.6368 MDMin: 2 11:46:31 -2457.593115 0.4390 MDMin: 3 11:46:32 -2457.722190 0.2575 MDMin: 4 11:46:32 -2457.737402 0.0998 MDMin: 5 11:46:32 -2457.753200 0.0826 MDMin: 6 11:46:32 -2457.765597 0.0525 MDMin: 7 11:46:33 -2457.774267 0.0846 MDMin: 8 11:46:33 -2457.778619 0.0800 MDMin: 9 11:46:34 -2457.781340 0.0281 MDMin: 10 11:46:34 -2457.783603 0.0242 MDMin: 11 11:46:35 -2457.786181 0.0229 MDMin: 12 11:46:35 -2457.788758 0.0377 MDMin: 13 11:46:35 -2457.790699 0.0857 MDMin: 14 11:46:35 -2457.791301 0.0237 MDMin: 15 11:46:36 -2457.791955 0.0202 MDMin: 16 11:46:36 -2457.792749 0.0233 MDMin: 17 11:46:37 -2457.793613 0.0412 MDMin: 18 11:46:37 -2457.794323 0.0678 MDMin: 19 11:46:38 -2457.794705 0.0387 MDMin: 20 11:46:38 -2457.795021 0.0162 MDMin: 21 11:46:39 -2457.795433 0.0136 MDMin: 22 11:46:39 -2457.795935 0.0192 MDMin: 23 11:46:40 -2457.796461 0.0337 MDMin: 24 11:46:40 -2457.796848 0.0423 MDMin: 25 11:46:41 -2457.797035 0.0100 MDMin: 26 11:46:42 -2457.797285 0.0086 MDMin: 27 11:46:42 -2457.797610 0.0087 MDMin: 28 11:46:43 -2457.797985 0.0154 MDMin: 29 11:46:43 -2457.798339 0.0291 MDMin: 30 11:46:44 -2457.798546 0.0265 MDMin: 31 11:46:44 -2457.798658 0.0069 MDMin: 32 11:46:44 -2457.798831 0.0066 MDMin: 33 11:46:45 -2457.799063 0.0064 MDMin: 34 11:46:45 -2457.799337 0.0060 MDMin: 35 11:46:46 -2457.799640 0.0084 MDMin: 36 11:46:46 -2457.799941 0.0235 MDMin: 37 11:46:46 -2457.800073 0.0215 MDMin: 38 11:46:47 -2457.800114 0.0093 MDMin: 39 11:46:47 -2457.800200 0.0050 MDMin: 40 11:46:48 -2457.800310 0.0048 MDMin: 41 11:46:49 -2457.800455 0.0047 MDMin: 42 11:46:49 -2457.800612 0.0112 MDMin: 43 11:46:50 -2457.800745 0.0255 MDMin: 44 11:46:50 -2457.800801 0.0093 MDMin: 45 11:46:51 -2457.800856 0.0045 MDMin: 46 11:46:51 -2457.800931 0.0050 MDMin: 47 11:46:52 -2457.801018 0.0088 MDMin: 48 11:46:52 -2457.801116 0.0204 MDMin: 49 11:46:53 -2457.801180 0.0326 MDMin: 50 11:46:53 -2457.801207 0.0058 MDMin: 51 11:46:54 -2457.801252 0.0055 MDMin: 52 11:46:54 -2457.801311 0.0101 MDMin: 53 11:46:55 -2457.801384 0.0243 MDMin: 54 11:46:55 -2457.801433 0.0398 MDMin: 55 11:46:55 -2457.801451 0.0035 MDMin: 56 11:46:56 -2457.801486 0.0033 MDMin: 57 11:46:56 -2457.801537 0.0060 MDMin: 58 11:46:56 -2457.801596 0.0161 MDMin: 59 11:46:57 -2457.801653 0.0403 MDMin: 60 11:46:57 -2457.801672 0.0074 MDMin: 61 11:46:57 -2457.801695 0.0050 MDMin: 62 11:46:58 -2457.801729 0.0075 MDMin: 63 11:46:58 -2457.801771 0.0166 MDMin: 64 11:46:59 -2457.801808 0.0333 MDMin: 65 11:46:59 -2457.801825 0.0103 MDMin: 66 11:47:00 -2457.801844 0.0064 MDMin: 67 11:47:00 -2457.801870 0.0089 MDMin: 68 11:47:01 -2457.801902 0.0177 MDMin: 69 11:47:01 -2457.801931 0.0299 MDMin: 70 11:47:01 -2457.801944 0.0098 MDMin: 71 11:47:02 -2457.801960 0.0066 MDMin: 72 11:47:02 -2457.801982 0.0093 MDMin: 73 11:47:03 -2457.802009 0.0179 MDMin: 74 11:47:03 -2457.802030 0.0270 MDMin: 75 11:47:04 -2457.802041 0.0082 MDMin: 76 11:47:04 -2457.802056 0.0062 MDMin: 77 11:47:05 -2457.802074 0.0092 MDMin: 78 11:47:05 -2457.802097 0.0180 MDMin: 79 11:47:06 -2457.802113 0.0246 MDMin: 80 11:47:06 -2457.802123 0.0059 MDMin: 81 11:47:07 -2457.802135 0.0049 MDMin: 82 11:47:07 -2457.802151 0.0080 MDMin: 83 11:47:07 -2457.802171 0.0169 MDMin: 84 11:47:08 -2457.802185 0.0242 MDMin: 85 11:47:08 -2457.802193 0.0034 MDMin: 86 11:47:08 -2457.802203 0.0030 MDMin: 87 11:47:09 -2457.802217 0.0052 MDMin: 88 11:47:09 -2457.802235 0.0126 MDMin: 89 11:47:10 -2457.802249 0.0254 MDMin: 90 11:47:11 -2457.802256 0.0042 MDMin: 91 11:47:11 -2457.802265 0.0033 MDMin: 92 11:47:11 -2457.802275 0.0052 MDMin: 93 11:47:12 -2457.802289 0.0116 MDMin: 94 11:47:12 -2457.802300 0.0210 MDMin: 95 11:47:13 -2457.802306 0.0049 MDMin: 96 11:47:13 -2457.802313 0.0037 MDMin: 97 11:47:14 -2457.802321 0.0056 MDMin: 98 11:47:14 -2457.802332 0.0117 MDMin: 99 11:47:15 -2457.802341 0.0178 MDMin: 100 11:47:15 -2457.802345 0.0036 MDMin: 101 11:47:16 -2457.802350 0.0029 MDMin: 102 11:47:16 -2457.802357 0.0045 MDMin: 103 11:47:17 -2457.802367 0.0097 MDMin: 104 11:47:17 -2457.802374 0.0160 MDMin: 105 11:47:17 -2457.802378 0.0041 MDMin: 106 11:47:18 -2457.802383 0.0031 MDMin: 107 11:47:18 -2457.802388 0.0047 MDMin: 108 11:47:18 -2457.802396 0.0091 MDMin: 109 11:47:19 -2457.802401 0.0140 MDMin: 110 11:47:19 -2457.802405 0.0043 MDMin: 111 11:47:19 -2457.802408 0.0032 MDMin: 112 11:47:20 -2457.802413 0.0045 MDMin: 113 11:47:20 -2457.802418 0.0087 MDMin: 114 11:47:20 -2457.802423 0.0123 MDMin: 115 11:47:21 -2457.802426 0.0032 MDMin: 116 11:47:21 -2457.802429 0.0025 MDMin: 117 11:47:21 -2457.802433 0.0036 MDMin: 118 11:47:22 -2457.802438 0.0074 MDMin: 119 11:47:22 -2457.802442 0.0119 MDMin: 120 11:47:22 -2457.802445 0.0027 MDMin: 121 11:47:22 -2457.802447 0.0022 MDMin: 122 11:47:23 -2457.802451 0.0032 MDMin: 123 11:47:23 -2457.802455 0.0061 MDMin: 124 11:47:23 -2457.802458 0.0087 MDMin: 125 11:47:24 -2457.802461 0.0037 MDMin: 126 11:47:24 -2457.802463 0.0029 MDMin: 127 11:47:24 -2457.802466 0.0041 MDMin: 128 11:47:25 -2457.802469 0.0066 MDMin: 129 11:47:25 -2457.802472 0.0064 MDMin: 130 11:47:25 -2457.802473 0.0037 MDMin: 131 11:47:26 -2457.802475 0.0030 MDMin: 132 11:47:26 -2457.802478 0.0036 MDMin: 133 11:47:26 -2457.802480 0.0056 MDMin: 134 11:47:27 -2457.802482 0.0062 MDMin: 135 11:47:27 -2457.802484 0.0031 MDMin: 136 11:47:27 -2457.802485 0.0027 MDMin: 137 11:47:28 -2457.802488 0.0034 MDMin: 138 11:47:28 -2457.802490 0.0045 MDMin: 139 11:47:28 -2457.802492 0.0053 MDMin: 140 11:47:29 -2457.802493 0.0037 MDMin: 141 11:47:29 -2457.802495 0.0025 MDMin: 142 11:47:29 -2457.802496 0.0030 MDMin: 143 11:47:30 -2457.802498 0.0040 MDMin: 144 11:47:30 -2457.802500 0.0041 MDMin: 145 11:47:30 -2457.802501 0.0036 MDMin: 146 11:47:31 -2457.802502 0.0029 MDMin: 147 11:47:31 -2457.802504 0.0026 MDMin: 148 11:47:31 -2457.802505 0.0033 MDMin: 149 11:47:32 -2457.802507 0.0039 MDMin: 150 11:47:32 -2457.802508 0.0029 MDMin: 151 11:47:32 -2457.802509 0.0027 MDMin: 152 11:47:33 -2457.802510 0.0028 MDMin: 153 11:47:33 -2457.802512 0.0026 MDMin: 154 11:47:34 -2457.802513 0.0032 MDMin: 155 11:47:34 -2457.802514 0.0038 MDMin: 156 11:47:35 -2457.802515 0.0027 MDMin: 157 11:47:35 -2457.802516 0.0017 MDMin: 158 11:47:36 -2457.802517 0.0020 MDMin: 159 11:47:36 -2457.802518 0.0027 MDMin: 160 11:47:37 -2457.802519 0.0025 MDMin: 161 11:47:37 -2457.802520 0.0028 MDMin: 162 11:47:38 -2457.802521 0.0024 MDMin: 163 11:47:38 -2457.802522 0.0017 MDMin: 164 11:47:39 -2457.802523 0.0021 MDMin: 165 11:47:39 -2457.802523 0.0031 MDMin: 166 11:47:39 -2457.802525 0.0028 MDMin: 167 11:47:40 -2457.802525 0.0011 MDMin: 168 11:47:40 -2457.802526 0.0016 MDMin: 169 11:47:41 -2457.802527 0.0016 MDMin: 170 11:47:41 -2457.802528 0.0015 MDMin: 171 11:47:42 -2457.802529 0.0023 MDMin: 172 11:47:42 -2457.802529 0.0033 MDMin: 173 11:47:42 -2457.802530 0.0017 MDMin: 174 11:47:43 -2457.802531 0.0008 Optimization terminated successfully. Current function value: 2457.798693 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1030296782 Migration Energy: 0.648255871152 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6479656160033755, 1.1041293065816262] [5, 0.6481320520092595, 1.1033663365719804] [6, 0.6482558711518323, 1.103029678202347] [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: [0.6479656160033755, 0.6481320520092595] Fitting Results: (array([ 0.64830667, -0.02182767]), 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: [0.6481320520092595, 0.6482558711518323] Fitting Results: (array([ 0.64842595, -0.03673755]), 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: [0.6479656160033755, 0.6481320520092595, 0.6482558711518323] Fitting Results: (array([ 0.64835913, -0.02561922]), array([7.71116744e-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: [1.1041293065816262, 1.1033663365719804] Fitting Results: (array([1.10256584, 0.10006164]), 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: [1.1033663365719804, 1.103029678202347] Fitting Results: (array([1.10256724, 0.09988765]), 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: [1.1041293065816262, 1.1033663365719804, 1.103029678202347] Fitting Results: (array([1.10256646, 0.10001739]), array([1.05010584e-13]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6484259523916301, 8.563857711640101e-05] Vacancy Formation Energy: [1.102567235386917, 3.788996646347839e-05] FIRE Uncertainty: 3.78819422622e-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" 0.6484259523916301 "source-unit" "eV" "source-std-uncert-value" 8.563857711640101e-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" 4.09000015259 "source-unit" "angstrom" } "host-b" { "source-value" 4.09000015259 "source-unit" "angstrom" } "host-c" { "source-value" 4.09000015259 "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" 1.102567235386917 "source-unit" "eV" "source-std-uncert-value" 3.788996646347839e-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" 4.09000015259 "source-unit" "angstrom" } "host-b" { "source-value" 4.09000015259 "source-unit" "angstrom" } "host-c" { "source-value" 4.09000015259 "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" -11.399999898908316 "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" 4.09000015259 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.09000015259 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.09000015259 "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" ] } } ]