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_CuAg__MO_128703483589_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 12:09:34 -724.011809 2.1557 MDMin: 1 12:09:35 -724.341552 1.6327 MDMin: 2 12:09:35 -724.794568 0.4406 MDMin: 3 12:09:35 -724.922529 0.2579 MDMin: 4 12:09:35 -724.937524 0.1058 MDMin: 5 12:09:35 -724.953074 0.0828 MDMin: 6 12:09:35 -724.965289 0.0514 MDMin: 7 12:09:35 -724.974135 0.0820 MDMin: 8 12:09:36 -724.978744 0.0846 MDMin: 9 12:09:36 -724.981818 0.0293 MDMin: 10 12:09:36 -724.984197 0.0250 MDMin: 11 12:09:36 -724.986916 0.0235 MDMin: 12 12:09:36 -724.989652 0.0432 MDMin: 13 12:09:36 -724.991699 0.0951 MDMin: 14 12:09:36 -724.992545 0.0329 MDMin: 15 12:09:36 -724.993270 0.0242 MDMin: 16 12:09:36 -724.994156 0.0266 MDMin: 17 12:09:36 -724.995120 0.0442 MDMin: 18 12:09:37 -724.995934 0.0709 MDMin: 19 12:09:37 -724.996363 0.0420 MDMin: 20 12:09:37 -724.996704 0.0157 MDMin: 21 12:09:37 -724.997151 0.0133 MDMin: 22 12:09:37 -724.997692 0.0180 MDMin: 23 12:09:37 -724.998246 0.0325 MDMin: 24 12:09:37 -724.998632 0.0466 MDMin: 25 12:09:37 -724.998801 0.0101 MDMin: 26 12:09:37 -724.999038 0.0093 MDMin: 27 12:09:37 -724.999346 0.0090 MDMin: 28 12:09:37 -724.999691 0.0101 MDMin: 29 12:09:38 -725.000019 0.0233 MDMin: 30 12:09:38 -725.000197 0.0289 MDMin: 31 12:09:38 -725.000241 0.0125 MDMin: 32 12:09:38 -725.000341 0.0068 MDMin: 33 12:09:38 -725.000466 0.0064 MDMin: 34 12:09:38 -725.000607 0.0070 MDMin: 35 12:09:38 -725.000742 0.0126 MDMin: 36 12:09:38 -725.000838 0.0148 MDMin: 37 12:09:38 -725.000884 0.0049 MDMin: 38 12:09:38 -725.000947 0.0047 MDMin: 39 12:09:39 -725.001021 0.0044 MDMin: 40 12:09:39 -725.001117 0.0045 MDMin: 41 12:09:39 -725.001201 0.0104 MDMin: 42 12:09:39 -725.001253 0.0151 MDMin: 43 12:09:39 -725.001268 0.0063 MDMin: 44 12:09:39 -725.001296 0.0034 MDMin: 45 12:09:39 -725.001325 0.0033 MDMin: 46 12:09:39 -725.001365 0.0034 MDMin: 47 12:09:39 -725.001399 0.0062 MDMin: 48 12:09:39 -725.001427 0.0076 MDMin: 49 12:09:39 -725.001438 0.0033 MDMin: 50 12:09:40 -725.001452 0.0037 MDMin: 51 12:09:40 -725.001473 0.0076 MDMin: 52 12:09:40 -725.001491 0.0178 MDMin: 53 12:09:40 -725.001504 0.0148 MDMin: 54 12:09:40 -725.001509 0.0019 MDMin: 55 12:09:40 -725.001518 0.0019 MDMin: 56 12:09:40 -725.001531 0.0023 MDMin: 57 12:09:40 -725.001547 0.0035 MDMin: 58 12:09:40 -725.001560 0.0097 MDMin: 59 12:09:40 -725.001574 0.0150 MDMin: 60 12:09:40 -725.001578 0.0040 MDMin: 61 12:09:41 -725.001583 0.0037 MDMin: 62 12:09:41 -725.001590 0.0054 MDMin: 63 12:09:41 -725.001597 0.0084 MDMin: 64 12:09:41 -725.001601 0.0067 MDMin: 65 12:09:41 -725.001605 0.0030 MDMin: 66 12:09:41 -725.001609 0.0028 MDMin: 67 12:09:41 -725.001614 0.0042 MDMin: 68 12:09:41 -725.001619 0.0067 MDMin: 69 12:09:41 -725.001623 0.0054 MDMin: 70 12:09:41 -725.001625 0.0030 MDMin: 71 12:09:42 -725.001629 0.0027 MDMin: 72 12:09:42 -725.001632 0.0036 MDMin: 73 12:09:42 -725.001636 0.0048 MDMin: 74 12:09:42 -725.001639 0.0040 MDMin: 75 12:09:42 -725.001641 0.0025 MDMin: 76 12:09:42 -725.001644 0.0023 MDMin: 77 12:09:42 -725.001646 0.0029 MDMin: 78 12:09:42 -725.001649 0.0035 MDMin: 79 12:09:42 -725.001651 0.0031 MDMin: 80 12:09:42 -725.001653 0.0022 MDMin: 81 12:09:42 -725.001655 0.0025 MDMin: 82 12:09:43 -725.001658 0.0030 MDMin: 83 12:09:43 -725.001659 0.0026 MDMin: 84 12:09:43 -725.001661 0.0018 MDMin: 85 12:09:43 -725.001663 0.0016 MDMin: 86 12:09:43 -725.001665 0.0017 MDMin: 87 12:09:43 -725.001666 0.0018 MDMin: 88 12:09:43 -725.001668 0.0017 MDMin: 89 12:09:43 -725.001670 0.0015 MDMin: 90 12:09:43 -725.001671 0.0015 MDMin: 91 12:09:43 -725.001673 0.0012 MDMin: 92 12:09:44 -725.001674 0.0018 MDMin: 93 12:09:44 -725.001676 0.0022 MDMin: 94 12:09:44 -725.001677 0.0013 MDMin: 95 12:09:44 -725.001678 0.0013 MDMin: 96 12:09:44 -725.001679 0.0015 MDMin: 97 12:09:44 -725.001680 0.0015 MDMin: 98 12:09:44 -725.001682 0.0006 Optimization terminated successfully. Current function value: 724.997897 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10412930509 Migration Energy: 0.647967522265 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:09:47 -1419.407347 2.1617 MDMin: 1 12:09:47 -1419.738831 1.6363 MDMin: 2 12:09:47 -1420.193437 0.4396 MDMin: 3 12:09:47 -1420.322295 0.2576 MDMin: 4 12:09:47 -1420.337456 0.1013 MDMin: 5 12:09:48 -1420.353193 0.0827 MDMin: 6 12:09:48 -1420.365548 0.0523 MDMin: 7 12:09:48 -1420.374236 0.0841 MDMin: 8 12:09:48 -1420.378605 0.0814 MDMin: 9 12:09:48 -1420.381352 0.0279 MDMin: 10 12:09:48 -1420.383617 0.0242 MDMin: 11 12:09:49 -1420.386203 0.0229 MDMin: 12 12:09:49 -1420.388804 0.0387 MDMin: 13 12:09:49 -1420.390794 0.0870 MDMin: 14 12:09:49 -1420.391468 0.0280 MDMin: 15 12:09:49 -1420.392128 0.0208 MDMin: 16 12:09:49 -1420.392939 0.0227 MDMin: 17 12:09:50 -1420.393828 0.0388 MDMin: 18 12:09:50 -1420.394669 0.0667 MDMin: 19 12:09:50 -1420.395134 0.0505 MDMin: 20 12:09:50 -1420.395445 0.0147 MDMin: 21 12:09:50 -1420.395870 0.0118 MDMin: 22 12:09:50 -1420.396405 0.0142 MDMin: 23 12:09:51 -1420.396989 0.0253 MDMin: 24 12:09:51 -1420.397516 0.0504 MDMin: 25 12:09:51 -1420.397760 0.0205 MDMin: 26 12:09:51 -1420.397977 0.0092 MDMin: 27 12:09:51 -1420.398267 0.0091 MDMin: 28 12:09:51 -1420.398608 0.0110 MDMin: 29 12:09:52 -1420.398997 0.0202 MDMin: 30 12:09:52 -1420.399306 0.0359 MDMin: 31 12:09:52 -1420.399435 0.0078 MDMin: 32 12:09:52 -1420.399584 0.0071 MDMin: 33 12:09:52 -1420.399790 0.0070 MDMin: 34 12:09:53 -1420.400029 0.0072 MDMin: 35 12:09:53 -1420.400271 0.0167 MDMin: 36 12:09:53 -1420.400447 0.0233 MDMin: 37 12:09:53 -1420.400512 0.0055 MDMin: 38 12:09:53 -1420.400616 0.0054 MDMin: 39 12:09:53 -1420.400749 0.0050 MDMin: 40 12:09:54 -1420.400907 0.0058 MDMin: 41 12:09:54 -1420.401080 0.0193 MDMin: 42 12:09:54 -1420.401188 0.0466 MDMin: 43 12:09:54 -1420.401209 0.0219 MDMin: 44 12:09:54 -1420.401259 0.0121 MDMin: 45 12:09:54 -1420.401304 0.0112 MDMin: 46 12:09:55 -1420.401356 0.0158 MDMin: 47 12:09:55 -1420.401415 0.0272 MDMin: 48 12:09:55 -1420.401455 0.0301 MDMin: 49 12:09:55 -1420.401482 0.0113 MDMin: 50 12:09:55 -1420.401516 0.0098 MDMin: 51 12:09:55 -1420.401559 0.0150 MDMin: 52 12:09:56 -1420.401607 0.0273 MDMin: 53 12:09:56 -1420.401635 0.0260 MDMin: 54 12:09:56 -1420.401655 0.0070 MDMin: 55 12:09:56 -1420.401683 0.0065 MDMin: 56 12:09:56 -1420.401719 0.0113 MDMin: 57 12:09:57 -1420.401761 0.0243 MDMin: 58 12:09:57 -1420.401785 0.0272 MDMin: 59 12:09:57 -1420.401798 0.0027 MDMin: 60 12:09:57 -1420.401820 0.0026 MDMin: 61 12:09:57 -1420.401849 0.0025 MDMin: 62 12:09:57 -1420.401889 0.0048 MDMin: 63 12:09:58 -1420.401924 0.0170 MDMin: 64 12:09:58 -1420.401954 0.0350 MDMin: 65 12:09:58 -1420.401960 0.0157 MDMin: 66 12:09:58 -1420.401976 0.0117 MDMin: 67 12:09:58 -1420.401988 0.0076 MDMin: 68 12:09:58 -1420.402001 0.0080 MDMin: 69 12:09:59 -1420.402018 0.0112 MDMin: 70 12:09:59 -1420.402031 0.0139 MDMin: 71 12:09:59 -1420.402042 0.0092 MDMin: 72 12:09:59 -1420.402051 0.0066 MDMin: 73 12:09:59 -1420.402062 0.0074 MDMin: 74 12:09:59 -1420.402075 0.0104 MDMin: 75 12:10:00 -1420.402085 0.0117 MDMin: 76 12:10:00 -1420.402094 0.0072 MDMin: 77 12:10:00 -1420.402101 0.0057 MDMin: 78 12:10:00 -1420.402111 0.0070 MDMin: 79 12:10:01 -1420.402121 0.0097 MDMin: 80 12:10:01 -1420.402129 0.0096 MDMin: 81 12:10:01 -1420.402135 0.0057 MDMin: 82 12:10:01 -1420.402141 0.0049 MDMin: 83 12:10:01 -1420.402150 0.0063 MDMin: 84 12:10:02 -1420.402157 0.0088 MDMin: 85 12:10:02 -1420.402164 0.0080 MDMin: 86 12:10:02 -1420.402169 0.0050 MDMin: 87 12:10:02 -1420.402174 0.0045 MDMin: 88 12:10:02 -1420.402180 0.0057 MDMin: 89 12:10:03 -1420.402186 0.0075 MDMin: 90 12:10:03 -1420.402192 0.0065 MDMin: 91 12:10:03 -1420.402195 0.0046 MDMin: 92 12:10:03 -1420.402200 0.0043 MDMin: 93 12:10:03 -1420.402205 0.0051 MDMin: 94 12:10:04 -1420.402210 0.0061 MDMin: 95 12:10:04 -1420.402214 0.0053 MDMin: 96 12:10:04 -1420.402217 0.0039 MDMin: 97 12:10:04 -1420.402221 0.0038 MDMin: 98 12:10:04 -1420.402225 0.0045 MDMin: 99 12:10:05 -1420.402229 0.0052 MDMin: 100 12:10:05 -1420.402232 0.0050 MDMin: 101 12:10:05 -1420.402235 0.0037 MDMin: 102 12:10:05 -1420.402238 0.0033 MDMin: 103 12:10:06 -1420.402241 0.0036 MDMin: 104 12:10:06 -1420.402244 0.0042 MDMin: 105 12:10:06 -1420.402247 0.0041 MDMin: 106 12:10:06 -1420.402250 0.0032 MDMin: 107 12:10:06 -1420.402252 0.0029 MDMin: 108 12:10:07 -1420.402255 0.0031 MDMin: 109 12:10:07 -1420.402257 0.0041 MDMin: 110 12:10:07 -1420.402259 0.0041 MDMin: 111 12:10:07 -1420.402261 0.0026 MDMin: 112 12:10:07 -1420.402263 0.0021 MDMin: 113 12:10:08 -1420.402265 0.0024 MDMin: 114 12:10:08 -1420.402267 0.0030 MDMin: 115 12:10:08 -1420.402270 0.0031 MDMin: 116 12:10:08 -1420.402271 0.0031 MDMin: 117 12:10:08 -1420.402273 0.0026 MDMin: 118 12:10:09 -1420.402275 0.0021 MDMin: 119 12:10:09 -1420.402276 0.0020 MDMin: 120 12:10:09 -1420.402278 0.0022 MDMin: 121 12:10:09 -1420.402280 0.0022 MDMin: 122 12:10:10 -1420.402281 0.0021 MDMin: 123 12:10:10 -1420.402283 0.0025 MDMin: 124 12:10:10 -1420.402284 0.0025 MDMin: 125 12:10:10 -1420.402286 0.0018 MDMin: 126 12:10:10 -1420.402287 0.0019 MDMin: 127 12:10:11 -1420.402288 0.0020 MDMin: 128 12:10:11 -1420.402290 0.0018 MDMin: 129 12:10:11 -1420.402290 0.0014 MDMin: 130 12:10:11 -1420.402292 0.0012 MDMin: 131 12:10:11 -1420.402293 0.0018 MDMin: 132 12:10:11 -1420.402294 0.0023 MDMin: 133 12:10:12 -1420.402296 0.0014 MDMin: 134 12:10:12 -1420.402296 0.0013 MDMin: 135 12:10:12 -1420.402297 0.0007 Optimization terminated successfully. Current function value: 1420.398484 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10336633358 Migration Energy: 0.648136709484 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:10:15 -2456.806616 2.1626 MDMin: 1 12:10:16 -2457.138387 1.6368 MDMin: 2 12:10:16 -2457.593115 0.4390 MDMin: 3 12:10:16 -2457.722190 0.2575 MDMin: 4 12:10:17 -2457.737402 0.0998 MDMin: 5 12:10:17 -2457.753200 0.0826 MDMin: 6 12:10:17 -2457.765597 0.0525 MDMin: 7 12:10:18 -2457.774267 0.0846 MDMin: 8 12:10:18 -2457.778619 0.0800 MDMin: 9 12:10:18 -2457.781340 0.0281 MDMin: 10 12:10:19 -2457.783603 0.0242 MDMin: 11 12:10:19 -2457.786181 0.0229 MDMin: 12 12:10:19 -2457.788758 0.0377 MDMin: 13 12:10:20 -2457.790699 0.0857 MDMin: 14 12:10:20 -2457.791301 0.0237 MDMin: 15 12:10:20 -2457.791955 0.0202 MDMin: 16 12:10:21 -2457.792749 0.0233 MDMin: 17 12:10:21 -2457.793613 0.0411 MDMin: 18 12:10:21 -2457.794323 0.0678 MDMin: 19 12:10:22 -2457.794705 0.0387 MDMin: 20 12:10:22 -2457.795021 0.0162 MDMin: 21 12:10:22 -2457.795433 0.0136 MDMin: 22 12:10:23 -2457.795935 0.0192 MDMin: 23 12:10:23 -2457.796461 0.0337 MDMin: 24 12:10:23 -2457.796848 0.0423 MDMin: 25 12:10:23 -2457.797035 0.0100 MDMin: 26 12:10:24 -2457.797285 0.0086 MDMin: 27 12:10:24 -2457.797610 0.0087 MDMin: 28 12:10:24 -2457.797985 0.0154 MDMin: 29 12:10:25 -2457.798339 0.0291 MDMin: 30 12:10:25 -2457.798546 0.0265 MDMin: 31 12:10:25 -2457.798658 0.0069 MDMin: 32 12:10:26 -2457.798831 0.0066 MDMin: 33 12:10:26 -2457.799063 0.0064 MDMin: 34 12:10:26 -2457.799337 0.0060 MDMin: 35 12:10:26 -2457.799640 0.0084 MDMin: 36 12:10:27 -2457.799941 0.0235 MDMin: 37 12:10:27 -2457.800073 0.0214 MDMin: 38 12:10:27 -2457.800114 0.0093 MDMin: 39 12:10:28 -2457.800200 0.0050 MDMin: 40 12:10:28 -2457.800310 0.0048 MDMin: 41 12:10:28 -2457.800455 0.0052 MDMin: 42 12:10:29 -2457.800612 0.0131 MDMin: 43 12:10:29 -2457.800744 0.0314 MDMin: 44 12:10:29 -2457.800798 0.0123 MDMin: 45 12:10:30 -2457.800852 0.0101 MDMin: 46 12:10:30 -2457.800925 0.0152 MDMin: 47 12:10:30 -2457.801005 0.0322 MDMin: 48 12:10:31 -2457.801075 0.0536 MDMin: 49 12:10:31 -2457.801107 0.0145 MDMin: 50 12:10:31 -2457.801149 0.0110 MDMin: 51 12:10:32 -2457.801205 0.0166 MDMin: 52 12:10:32 -2457.801274 0.0340 MDMin: 53 12:10:32 -2457.801324 0.0483 MDMin: 54 12:10:33 -2457.801349 0.0080 MDMin: 55 12:10:33 -2457.801384 0.0069 MDMin: 56 12:10:33 -2457.801436 0.0119 MDMin: 57 12:10:34 -2457.801498 0.0287 MDMin: 58 12:10:34 -2457.801545 0.0518 MDMin: 59 12:10:34 -2457.801564 0.0027 MDMin: 60 12:10:35 -2457.801596 0.0027 MDMin: 61 12:10:35 -2457.801639 0.0030 MDMin: 62 12:10:35 -2457.801695 0.0085 MDMin: 63 12:10:36 -2457.801758 0.0304 MDMin: 64 12:10:36 -2457.801798 0.0619 MDMin: 65 12:10:36 -2457.801806 0.0313 MDMin: 66 12:10:37 -2457.801828 0.0205 MDMin: 67 12:10:37 -2457.801844 0.0094 MDMin: 68 12:10:37 -2457.801868 0.0099 MDMin: 69 12:10:38 -2457.801896 0.0165 MDMin: 70 12:10:38 -2457.801926 0.0283 MDMin: 71 12:10:38 -2457.801943 0.0203 MDMin: 72 12:10:39 -2457.801957 0.0081 MDMin: 73 12:10:39 -2457.801975 0.0082 MDMin: 74 12:10:39 -2457.802000 0.0136 MDMin: 75 12:10:39 -2457.802025 0.0252 MDMin: 76 12:10:40 -2457.802041 0.0210 MDMin: 77 12:10:40 -2457.802052 0.0062 MDMin: 78 12:10:40 -2457.802066 0.0059 MDMin: 79 12:10:40 -2457.802087 0.0101 MDMin: 80 12:10:41 -2457.802109 0.0213 MDMin: 81 12:10:41 -2457.802126 0.0247 MDMin: 82 12:10:41 -2457.802133 0.0031 MDMin: 83 12:10:42 -2457.802145 0.0028 MDMin: 84 12:10:42 -2457.802163 0.0049 MDMin: 85 12:10:42 -2457.802183 0.0125 MDMin: 86 12:10:42 -2457.802203 0.0287 MDMin: 87 12:10:43 -2457.802211 0.0077 MDMin: 88 12:10:43 -2457.802219 0.0044 MDMin: 89 12:10:43 -2457.802231 0.0059 MDMin: 90 12:10:44 -2457.802245 0.0116 MDMin: 91 12:10:44 -2457.802259 0.0211 MDMin: 92 12:10:44 -2457.802266 0.0098 MDMin: 93 12:10:45 -2457.802273 0.0049 MDMin: 94 12:10:45 -2457.802282 0.0058 MDMin: 95 12:10:45 -2457.802293 0.0104 MDMin: 96 12:10:45 -2457.802304 0.0177 MDMin: 97 12:10:46 -2457.802310 0.0101 MDMin: 98 12:10:46 -2457.802316 0.0048 MDMin: 99 12:10:46 -2457.802323 0.0053 MDMin: 100 12:10:47 -2457.802333 0.0089 MDMin: 101 12:10:47 -2457.802340 0.0155 MDMin: 102 12:10:47 -2457.802347 0.0111 MDMin: 103 12:10:47 -2457.802350 0.0044 MDMin: 104 12:10:48 -2457.802357 0.0044 MDMin: 105 12:10:48 -2457.802363 0.0073 MDMin: 106 12:10:48 -2457.802372 0.0135 MDMin: 107 12:10:48 -2457.802377 0.0114 MDMin: 108 12:10:49 -2457.802380 0.0033 MDMin: 109 12:10:49 -2457.802385 0.0031 MDMin: 110 12:10:49 -2457.802391 0.0051 MDMin: 111 12:10:50 -2457.802399 0.0103 MDMin: 112 12:10:50 -2457.802404 0.0138 MDMin: 113 12:10:50 -2457.802407 0.0029 MDMin: 114 12:10:50 -2457.802410 0.0024 MDMin: 115 12:10:51 -2457.802415 0.0037 MDMin: 116 12:10:51 -2457.802422 0.0077 MDMin: 117 12:10:51 -2457.802426 0.0134 MDMin: 118 12:10:52 -2457.802429 0.0046 MDMin: 119 12:10:52 -2457.802432 0.0028 MDMin: 120 12:10:52 -2457.802435 0.0035 MDMin: 121 12:10:52 -2457.802440 0.0062 MDMin: 122 12:10:53 -2457.802444 0.0106 MDMin: 123 12:10:53 -2457.802447 0.0066 MDMin: 124 12:10:53 -2457.802449 0.0027 MDMin: 125 12:10:53 -2457.802452 0.0027 MDMin: 126 12:10:54 -2457.802456 0.0044 MDMin: 127 12:10:54 -2457.802459 0.0083 MDMin: 128 12:10:54 -2457.802462 0.0088 MDMin: 129 12:10:55 -2457.802464 0.0019 MDMin: 130 12:10:55 -2457.802466 0.0017 MDMin: 131 12:10:55 -2457.802469 0.0028 MDMin: 132 12:10:56 -2457.802472 0.0055 MDMin: 133 12:10:56 -2457.802475 0.0091 MDMin: 134 12:10:56 -2457.802477 0.0039 MDMin: 135 12:10:56 -2457.802478 0.0022 MDMin: 136 12:10:57 -2457.802481 0.0028 MDMin: 137 12:10:57 -2457.802483 0.0046 MDMin: 138 12:10:57 -2457.802486 0.0064 MDMin: 139 12:10:57 -2457.802487 0.0049 MDMin: 140 12:10:58 -2457.802489 0.0031 MDMin: 141 12:10:58 -2457.802490 0.0032 MDMin: 142 12:10:58 -2457.802492 0.0041 MDMin: 143 12:10:59 -2457.802494 0.0046 MDMin: 144 12:10:59 -2457.802496 0.0045 MDMin: 145 12:10:59 -2457.802497 0.0039 MDMin: 146 12:10:59 -2457.802498 0.0032 MDMin: 147 12:11:00 -2457.802500 0.0029 MDMin: 148 12:11:00 -2457.802501 0.0038 MDMin: 149 12:11:00 -2457.802503 0.0044 MDMin: 150 12:11:01 -2457.802504 0.0032 MDMin: 151 12:11:01 -2457.802505 0.0030 MDMin: 152 12:11:01 -2457.802507 0.0036 MDMin: 153 12:11:01 -2457.802508 0.0044 MDMin: 154 12:11:02 -2457.802509 0.0032 MDMin: 155 12:11:02 -2457.802510 0.0020 MDMin: 156 12:11:02 -2457.802511 0.0024 MDMin: 157 12:11:02 -2457.802512 0.0038 MDMin: 158 12:11:03 -2457.802514 0.0043 MDMin: 159 12:11:03 -2457.802515 0.0018 MDMin: 160 12:11:03 -2457.802516 0.0017 MDMin: 161 12:11:04 -2457.802517 0.0027 MDMin: 162 12:11:04 -2457.802518 0.0048 MDMin: 163 12:11:04 -2457.802519 0.0031 MDMin: 164 12:11:04 -2457.802519 0.0010 Optimization terminated successfully. Current function value: 2457.798685 Iterations: 15 Function evaluations: 30 Formation Energy: 1.10302967457 Migration Energy: 0.648263227337 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6479675222651622, 1.1041293050914192] [5, 0.6481367094843336, 1.1033663335842903] [6, 0.6482632273368836, 1.1030296745689157] [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: [0.6479675222651622, 0.6481367094843336] Fitting Results: (array([ 0.64831422, -0.02218849]), 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: [0.6481367094843336, 0.6482632273368836] Fitting Results: (array([ 0.64843702, -0.03753826]), 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: [0.6479675222651622, 0.6481367094843336, 0.6482632273368836] Fitting Results: (array([ 0.64836823, -0.0260919 ]), array([8.17290083e-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: [1.1041293050914192, 1.1033663335842903] Fitting Results: (array([1.10256584, 0.10006184]), 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: [1.1033663335842903, 1.1030296745689157] Fitting Results: (array([1.10256723, 0.09988784]), 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: [1.1041293050914192, 1.1033663335842903, 1.1030296745689157] Fitting Results: (array([1.10256645, 0.10001759]), array([1.05016375e-13]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6484370155958811, 8.718569452536322e-05] Vacancy Formation Energy: [1.1025672308664782, 3.789020968961226e-05] FIRE Uncertainty: 3.78821850973e-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" 0.6484370155958811 "source-unit" "eV" "source-std-uncert-value" 8.718569452536322e-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" 1.1025672308664782 "source-unit" "eV" "source-std-uncert-value" 3.789020968961226e-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" -11.399999898884134 "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" ] } } ]