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_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 fcc [4.090000152587891] 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 12:02:54 -724.012928 2.1543 MDMin: 1 12:02:54 -724.342267 1.6319 MDMin: 2 12:02:55 -724.794813 0.4406 MDMin: 3 12:02:56 -724.922534 0.2580 MDMin: 4 12:02:56 -724.937467 0.1070 MDMin: 5 12:02:57 -724.952975 0.0828 MDMin: 6 12:02:57 -724.965177 0.0515 MDMin: 7 12:02:58 -724.974055 0.0814 MDMin: 8 12:02:59 -724.978693 0.0854 MDMin: 9 12:02:59 -724.981827 0.0297 MDMin: 10 12:02:59 -724.984199 0.0251 MDMin: 11 12:02:59 -724.986907 0.0236 MDMin: 12 12:03:00 -724.989631 0.0440 MDMin: 13 12:03:01 -724.991663 0.0961 MDMin: 14 12:03:02 -724.992514 0.0329 MDMin: 15 12:03:02 -724.993240 0.0247 MDMin: 16 12:03:03 -724.994103 0.0271 MDMin: 17 12:03:04 -724.995083 0.0448 MDMin: 18 12:03:04 -724.995920 0.0705 MDMin: 19 12:03:05 -724.996341 0.0407 MDMin: 20 12:03:06 -724.996677 0.0159 MDMin: 21 12:03:06 -724.997131 0.0136 MDMin: 22 12:03:07 -724.997673 0.0187 MDMin: 23 12:03:08 -724.998210 0.0335 MDMin: 24 12:03:09 -724.998602 0.0452 MDMin: 25 12:03:09 -724.998772 0.0101 MDMin: 26 12:03:10 -724.999013 0.0093 MDMin: 27 12:03:11 -724.999320 0.0090 MDMin: 28 12:03:11 -724.999660 0.0099 MDMin: 29 12:03:12 -725.000009 0.0231 MDMin: 30 12:03:13 -725.000183 0.0274 MDMin: 31 12:03:13 -725.000224 0.0118 MDMin: 32 12:03:14 -725.000325 0.0068 MDMin: 33 12:03:15 -725.000442 0.0064 MDMin: 34 12:03:15 -725.000590 0.0071 MDMin: 35 12:03:17 -725.000732 0.0127 MDMin: 36 12:03:17 -725.000825 0.0151 MDMin: 37 12:03:18 -725.000871 0.0050 MDMin: 38 12:03:19 -725.000935 0.0047 MDMin: 39 12:03:20 -725.001011 0.0044 MDMin: 40 12:03:20 -725.001108 0.0049 MDMin: 41 12:03:21 -725.001188 0.0129 MDMin: 42 12:03:22 -725.001232 0.0117 MDMin: 43 12:03:23 -725.001245 0.0040 MDMin: 44 12:03:23 -725.001271 0.0033 MDMin: 45 12:03:24 -725.001306 0.0032 MDMin: 46 12:03:25 -725.001348 0.0044 MDMin: 47 12:03:26 -725.001384 0.0086 MDMin: 48 12:03:26 -725.001409 0.0071 MDMin: 49 12:03:27 -725.001422 0.0025 MDMin: 50 12:03:28 -725.001439 0.0024 MDMin: 51 12:03:29 -725.001463 0.0047 MDMin: 52 12:03:30 -725.001486 0.0142 MDMin: 53 12:03:31 -725.001506 0.0293 MDMin: 54 12:03:32 -725.001511 0.0063 MDMin: 55 12:03:33 -725.001521 0.0065 MDMin: 56 12:03:33 -725.001532 0.0102 MDMin: 57 12:03:34 -725.001543 0.0158 MDMin: 58 12:03:35 -725.001550 0.0099 MDMin: 59 12:03:35 -725.001555 0.0050 MDMin: 60 12:03:36 -725.001563 0.0054 MDMin: 61 12:03:36 -725.001571 0.0086 MDMin: 62 12:03:37 -725.001580 0.0131 MDMin: 63 12:03:38 -725.001584 0.0073 MDMin: 64 12:03:39 -725.001589 0.0041 MDMin: 65 12:03:39 -725.001593 0.0046 MDMin: 66 12:03:40 -725.001600 0.0073 MDMin: 67 12:03:41 -725.001605 0.0103 MDMin: 68 12:03:41 -725.001610 0.0055 MDMin: 69 12:03:41 -725.001613 0.0038 MDMin: 70 12:03:42 -725.001617 0.0045 MDMin: 71 12:03:42 -725.001622 0.0065 MDMin: 72 12:03:43 -725.001625 0.0071 MDMin: 73 12:03:43 -725.001628 0.0041 MDMin: 74 12:03:44 -725.001631 0.0036 MDMin: 75 12:03:45 -725.001634 0.0044 MDMin: 76 12:03:46 -725.001638 0.0055 MDMin: 77 12:03:46 -725.001640 0.0046 MDMin: 78 12:03:47 -725.001643 0.0032 MDMin: 79 12:03:48 -725.001645 0.0030 MDMin: 80 12:03:49 -725.001648 0.0035 MDMin: 81 12:03:49 -725.001650 0.0040 MDMin: 82 12:03:50 -725.001653 0.0035 MDMin: 83 12:03:51 -725.001654 0.0035 MDMin: 84 12:03:52 -725.001656 0.0033 MDMin: 85 12:03:52 -725.001658 0.0027 MDMin: 86 12:03:53 -725.001660 0.0023 MDMin: 87 12:03:54 -725.001662 0.0023 MDMin: 88 12:03:54 -725.001664 0.0023 MDMin: 89 12:03:55 -725.001665 0.0023 MDMin: 90 12:03:55 -725.001667 0.0020 MDMin: 91 12:03:56 -725.001669 0.0018 MDMin: 92 12:03:57 -725.001670 0.0017 MDMin: 93 12:03:58 -725.001672 0.0016 MDMin: 94 12:03:59 -725.001673 0.0015 MDMin: 95 12:04:00 -725.001674 0.0015 MDMin: 96 12:04:00 -725.001676 0.0015 MDMin: 97 12:04:01 -725.001677 0.0015 MDMin: 98 12:04:02 -725.001678 0.0015 MDMin: 99 12:04:03 -725.001680 0.0015 MDMin: 100 12:04:04 -725.001681 0.0015 MDMin: 101 12:04:05 -725.001682 0.0014 MDMin: 102 12:04:06 -725.001683 0.0014 MDMin: 103 12:04:07 -725.001684 0.0014 MDMin: 104 12:04:08 -725.001685 0.0014 MDMin: 105 12:04:08 -725.001686 0.0014 MDMin: 106 12:04:09 -725.001687 0.0013 MDMin: 107 12:04:10 -725.001688 0.0013 MDMin: 108 12:04:11 -725.001689 0.0013 MDMin: 109 12:04:12 -725.001689 0.0013 MDMin: 110 12:04:13 -725.001690 0.0005 Optimization terminated successfully. Current function value: 724.997901 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1041444141998227 Migration Energy: 0.6479482984171909 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:04:16 -1419.406447 2.1628 MDMin: 1 12:04:17 -1419.738237 1.6370 MDMin: 2 12:04:18 -1420.193149 0.4396 MDMin: 3 12:04:19 -1420.322258 0.2572 MDMin: 4 12:04:20 -1420.337494 0.1001 MDMin: 5 12:04:21 -1420.353271 0.0826 MDMin: 6 12:04:21 -1420.365649 0.0524 MDMin: 7 12:04:22 -1420.374294 0.0844 MDMin: 8 12:04:23 -1420.378642 0.0803 MDMin: 9 12:04:24 -1420.381363 0.0280 MDMin: 10 12:04:24 -1420.383631 0.0242 MDMin: 11 12:04:24 -1420.386221 0.0228 MDMin: 12 12:04:25 -1420.388828 0.0375 MDMin: 13 12:04:26 -1420.390832 0.0846 MDMin: 14 12:04:27 -1420.391503 0.0286 MDMin: 15 12:04:27 -1420.392136 0.0200 MDMin: 16 12:04:28 -1420.392948 0.0216 MDMin: 17 12:04:29 -1420.393863 0.0371 MDMin: 18 12:04:30 -1420.394686 0.0658 MDMin: 19 12:04:32 -1420.395172 0.0536 MDMin: 20 12:04:33 -1420.395472 0.0138 MDMin: 21 12:04:34 -1420.395889 0.0116 MDMin: 22 12:04:35 -1420.396426 0.0128 MDMin: 23 12:04:36 -1420.397012 0.0230 MDMin: 24 12:04:37 -1420.397570 0.0496 MDMin: 25 12:04:38 -1420.397838 0.0268 MDMin: 26 12:04:38 -1420.398025 0.0089 MDMin: 27 12:04:39 -1420.398289 0.0089 MDMin: 28 12:04:39 -1420.398621 0.0083 MDMin: 29 12:04:40 -1420.399022 0.0110 MDMin: 30 12:04:41 -1420.399406 0.0280 MDMin: 31 12:04:42 -1420.399616 0.0277 MDMin: 32 12:04:43 -1420.399689 0.0076 MDMin: 33 12:04:44 -1420.399831 0.0067 MDMin: 34 12:04:45 -1420.400006 0.0067 MDMin: 35 12:04:45 -1420.400224 0.0083 MDMin: 36 12:04:46 -1420.400435 0.0165 MDMin: 37 12:04:47 -1420.400575 0.0190 MDMin: 38 12:04:48 -1420.400639 0.0054 MDMin: 39 12:04:49 -1420.400733 0.0051 MDMin: 40 12:04:50 -1420.400856 0.0049 MDMin: 41 12:04:51 -1420.401007 0.0049 MDMin: 42 12:04:51 -1420.401155 0.0102 MDMin: 43 12:04:52 -1420.401240 0.0227 MDMin: 44 12:04:53 -1420.401372 0.0096 MDMin: 45 12:04:54 -1420.401416 0.0091 MDMin: 46 12:04:55 -1420.401467 0.0152 MDMin: 47 12:04:56 -1420.401528 0.0325 MDMin: 48 12:04:57 -1420.401569 0.0423 MDMin: 49 12:04:57 -1420.401588 0.0040 MDMin: 50 12:04:59 -1420.401619 0.0037 MDMin: 51 12:04:59 -1420.401663 0.0067 MDMin: 52 12:05:01 -1420.401716 0.0182 MDMin: 53 12:05:01 -1420.401764 0.0493 MDMin: 54 12:05:02 -1420.401783 0.0112 MDMin: 55 12:05:03 -1420.401802 0.0060 MDMin: 56 12:05:04 -1420.401827 0.0081 MDMin: 57 12:05:05 -1420.401861 0.0168 MDMin: 58 12:05:06 -1420.401890 0.0341 MDMin: 59 12:05:07 -1420.401904 0.0142 MDMin: 60 12:05:08 -1420.401918 0.0064 MDMin: 61 12:05:09 -1420.401936 0.0076 MDMin: 62 12:05:09 -1420.401960 0.0141 MDMin: 63 12:05:10 -1420.401981 0.0266 MDMin: 64 12:05:11 -1420.401994 0.0151 MDMin: 65 12:05:12 -1420.402004 0.0059 MDMin: 66 12:05:13 -1420.402017 0.0064 MDMin: 67 12:05:14 -1420.402034 0.0115 MDMin: 68 12:05:14 -1420.402052 0.0219 MDMin: 69 12:05:15 -1420.402062 0.0156 MDMin: 70 12:05:16 -1420.402069 0.0044 MDMin: 71 12:05:17 -1420.402079 0.0044 MDMin: 72 12:05:17 -1420.402093 0.0077 MDMin: 73 12:05:18 -1420.402107 0.0167 MDMin: 74 12:05:20 -1420.402118 0.0192 MDMin: 75 12:05:20 -1420.402122 0.0016 MDMin: 76 12:05:21 -1420.402129 0.0016 MDMin: 77 12:05:22 -1420.402140 0.0027 MDMin: 78 12:05:23 -1420.402153 0.0071 MDMin: 79 12:05:24 -1420.402164 0.0191 MDMin: 80 12:05:25 -1420.402172 0.0099 MDMin: 81 12:05:26 -1420.402176 0.0024 MDMin: 82 12:05:27 -1420.402181 0.0024 MDMin: 83 12:05:28 -1420.402189 0.0043 MDMin: 84 12:05:29 -1420.402197 0.0100 MDMin: 85 12:05:30 -1420.402204 0.0150 MDMin: 86 12:05:31 -1420.402207 0.0020 MDMin: 87 12:05:32 -1420.402211 0.0017 MDMin: 88 12:05:33 -1420.402217 0.0028 MDMin: 89 12:05:35 -1420.402223 0.0062 MDMin: 90 12:05:36 -1420.402229 0.0121 MDMin: 91 12:05:37 -1420.402233 0.0047 MDMin: 92 12:05:38 -1420.402235 0.0027 MDMin: 93 12:05:39 -1420.402238 0.0033 MDMin: 94 12:05:39 -1420.402243 0.0057 MDMin: 95 12:05:40 -1420.402247 0.0087 MDMin: 96 12:05:41 -1420.402250 0.0052 MDMin: 97 12:05:42 -1420.402252 0.0035 MDMin: 98 12:05:43 -1420.402255 0.0038 MDMin: 99 12:05:44 -1420.402257 0.0052 MDMin: 100 12:05:45 -1420.402260 0.0061 MDMin: 101 12:05:46 -1420.402263 0.0044 MDMin: 102 12:05:47 -1420.402265 0.0033 MDMin: 103 12:05:48 -1420.402267 0.0034 MDMin: 104 12:05:49 -1420.402269 0.0043 MDMin: 105 12:05:49 -1420.402271 0.0048 MDMin: 106 12:05:50 -1420.402273 0.0039 MDMin: 107 12:05:51 -1420.402275 0.0031 MDMin: 108 12:05:53 -1420.402277 0.0031 MDMin: 109 12:05:55 -1420.402279 0.0035 MDMin: 110 12:05:55 -1420.402281 0.0038 MDMin: 111 12:05:56 -1420.402282 0.0033 MDMin: 112 12:05:57 -1420.402284 0.0028 MDMin: 113 12:05:59 -1420.402285 0.0027 MDMin: 114 12:06:00 -1420.402287 0.0029 MDMin: 115 12:06:00 -1420.402288 0.0029 MDMin: 116 12:06:01 -1420.402290 0.0027 MDMin: 117 12:06:02 -1420.402291 0.0034 MDMin: 118 12:06:02 -1420.402292 0.0035 MDMin: 119 12:06:03 -1420.402293 0.0023 MDMin: 120 12:06:04 -1420.402294 0.0017 MDMin: 121 12:06:05 -1420.402295 0.0018 MDMin: 122 12:06:06 -1420.402297 0.0020 MDMin: 123 12:06:06 -1420.402298 0.0021 MDMin: 124 12:06:07 -1420.402299 0.0019 MDMin: 125 12:06:08 -1420.402300 0.0017 MDMin: 126 12:06:09 -1420.402301 0.0015 MDMin: 127 12:06:10 -1420.402302 0.0015 MDMin: 128 12:06:10 -1420.402303 0.0023 MDMin: 129 12:06:11 -1420.402304 0.0029 MDMin: 130 12:06:12 -1420.402305 0.0015 MDMin: 131 12:06:12 -1420.402306 0.0013 MDMin: 132 12:06:13 -1420.402307 0.0015 MDMin: 133 12:06:14 -1420.402307 0.0015 MDMin: 134 12:06:15 -1420.402308 0.0007 Optimization terminated successfully. Current function value: 1420.398490 Iterations: 15 Function evaluations: 30 Formation Energy: 1.103379844397523 Migration Energy: 0.6481172945505023 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:06:19 -2456.807081 2.1615 MDMin: 1 12:06:20 -2457.138533 1.6360 MDMin: 2 12:06:20 -2457.592880 0.4387 MDMin: 3 12:06:21 -2457.722131 0.2568 MDMin: 4 12:06:22 -2457.737488 0.0978 MDMin: 5 12:06:23 -2457.753354 0.0824 MDMin: 6 12:06:24 -2457.765789 0.0526 MDMin: 7 12:06:25 -2457.774384 0.0850 MDMin: 8 12:06:26 -2457.778699 0.0782 MDMin: 9 12:06:27 -2457.781341 0.0281 MDMin: 10 12:06:28 -2457.783612 0.0241 MDMin: 11 12:06:29 -2457.786197 0.0229 MDMin: 12 12:06:30 -2457.788782 0.0355 MDMin: 13 12:06:31 -2457.790740 0.0804 MDMin: 14 12:06:32 -2457.791349 0.0251 MDMin: 15 12:06:33 -2457.791974 0.0185 MDMin: 16 12:06:33 -2457.792760 0.0206 MDMin: 17 12:06:34 -2457.793622 0.0367 MDMin: 18 12:06:35 -2457.794374 0.0642 MDMin: 19 12:06:35 -2457.794799 0.0462 MDMin: 20 12:06:36 -2457.795090 0.0156 MDMin: 21 12:06:37 -2457.795480 0.0117 MDMin: 22 12:06:37 -2457.795967 0.0155 MDMin: 23 12:06:38 -2457.796487 0.0273 MDMin: 24 12:06:39 -2457.796941 0.0469 MDMin: 25 12:06:40 -2457.797157 0.0162 MDMin: 26 12:06:40 -2457.797378 0.0088 MDMin: 27 12:06:41 -2457.797662 0.0086 MDMin: 28 12:06:42 -2457.797998 0.0134 MDMin: 29 12:06:43 -2457.798358 0.0239 MDMin: 30 12:06:43 -2457.798608 0.0319 MDMin: 31 12:06:44 -2457.798728 0.0071 MDMin: 32 12:06:44 -2457.798895 0.0066 MDMin: 33 12:06:44 -2457.799108 0.0065 MDMin: 34 12:06:44 -2457.799375 0.0065 MDMin: 35 12:06:44 -2457.799643 0.0166 MDMin: 36 12:06:44 -2457.799841 0.0267 MDMin: 37 12:06:44 -2457.799913 0.0052 MDMin: 38 12:06:45 -2457.800026 0.0051 MDMin: 39 12:06:45 -2457.800171 0.0048 MDMin: 40 12:06:45 -2457.800352 0.0049 MDMin: 41 12:06:45 -2457.800536 0.0142 MDMin: 42 12:06:47 -2457.800672 0.0370 MDMin: 43 12:06:48 -2457.800711 0.0060 MDMin: 44 12:06:49 -2457.800783 0.0048 MDMin: 45 12:06:50 -2457.800867 0.0061 MDMin: 46 12:06:51 -2457.800965 0.0116 MDMin: 47 12:06:52 -2457.801055 0.0233 MDMin: 48 12:06:53 -2457.801107 0.0243 MDMin: 49 12:06:54 -2457.801148 0.0150 MDMin: 50 12:06:55 -2457.801195 0.0170 MDMin: 51 12:06:55 -2457.801255 0.0273 MDMin: 52 12:06:56 -2457.801305 0.0384 MDMin: 53 12:06:58 -2457.801338 0.0203 MDMin: 54 12:06:58 -2457.801371 0.0129 MDMin: 55 12:06:59 -2457.801412 0.0154 MDMin: 56 12:07:00 -2457.801462 0.0247 MDMin: 57 12:07:01 -2457.801502 0.0314 MDMin: 58 12:07:01 -2457.801528 0.0143 MDMin: 59 12:07:02 -2457.801556 0.0104 MDMin: 60 12:07:03 -2457.801594 0.0136 MDMin: 61 12:07:04 -2457.801634 0.0222 MDMin: 62 12:07:04 -2457.801667 0.0247 MDMin: 63 12:07:05 -2457.801687 0.0096 MDMin: 64 12:07:05 -2457.801712 0.0078 MDMin: 65 12:07:06 -2457.801745 0.0112 MDMin: 66 12:07:06 -2457.801781 0.0201 MDMin: 67 12:07:07 -2457.801807 0.0213 MDMin: 68 12:07:08 -2457.801822 0.0071 MDMin: 69 12:07:08 -2457.801844 0.0065 MDMin: 70 12:07:08 -2457.801873 0.0105 MDMin: 71 12:07:09 -2457.801905 0.0210 MDMin: 72 12:07:10 -2457.801928 0.0233 MDMin: 73 12:07:11 -2457.801939 0.0045 MDMin: 74 12:07:12 -2457.801958 0.0041 MDMin: 75 12:07:12 -2457.801983 0.0073 MDMin: 76 12:07:13 -2457.802013 0.0175 MDMin: 77 12:07:13 -2457.802037 0.0301 MDMin: 78 12:07:14 -2457.802046 0.0018 MDMin: 79 12:07:15 -2457.802061 0.0018 MDMin: 80 12:07:16 -2457.802083 0.0023 MDMin: 81 12:07:16 -2457.802110 0.0038 MDMin: 82 12:07:17 -2457.802138 0.0132 MDMin: 83 12:07:18 -2457.802160 0.0341 MDMin: 84 12:07:18 -2457.802174 0.0051 MDMin: 85 12:07:19 -2457.802187 0.0055 MDMin: 86 12:07:20 -2457.802203 0.0092 MDMin: 87 12:07:21 -2457.802218 0.0175 MDMin: 88 12:07:22 -2457.802230 0.0171 MDMin: 89 12:07:22 -2457.802236 0.0053 MDMin: 90 12:07:23 -2457.802245 0.0048 MDMin: 91 12:07:24 -2457.802257 0.0078 MDMin: 92 12:07:25 -2457.802270 0.0154 MDMin: 93 12:07:25 -2457.802281 0.0178 MDMin: 94 12:07:26 -2457.802285 0.0041 MDMin: 95 12:07:27 -2457.802293 0.0035 MDMin: 96 12:07:27 -2457.802303 0.0058 MDMin: 97 12:07:28 -2457.802315 0.0123 MDMin: 98 12:07:28 -2457.802325 0.0183 MDMin: 99 12:07:29 -2457.802329 0.0030 MDMin: 100 12:07:30 -2457.802335 0.0025 MDMin: 101 12:07:30 -2457.802343 0.0042 MDMin: 102 12:07:31 -2457.802353 0.0094 MDMin: 103 12:07:31 -2457.802362 0.0173 MDMin: 104 12:07:32 -2457.802367 0.0041 MDMin: 105 12:07:33 -2457.802371 0.0029 MDMin: 106 12:07:33 -2457.802378 0.0042 MDMin: 107 12:07:34 -2457.802385 0.0085 MDMin: 108 12:07:34 -2457.802392 0.0137 MDMin: 109 12:07:34 -2457.802396 0.0048 MDMin: 110 12:07:35 -2457.802400 0.0032 MDMin: 111 12:07:36 -2457.802405 0.0042 MDMin: 112 12:07:36 -2457.802411 0.0075 MDMin: 113 12:07:37 -2457.802416 0.0108 MDMin: 114 12:07:37 -2457.802419 0.0050 MDMin: 115 12:07:38 -2457.802423 0.0033 MDMin: 116 12:07:39 -2457.802427 0.0040 MDMin: 117 12:07:39 -2457.802432 0.0065 MDMin: 118 12:07:40 -2457.802436 0.0087 MDMin: 119 12:07:41 -2457.802439 0.0048 MDMin: 120 12:07:41 -2457.802441 0.0036 MDMin: 121 12:07:42 -2457.802445 0.0042 MDMin: 122 12:07:42 -2457.802449 0.0059 MDMin: 123 12:07:42 -2457.802452 0.0065 MDMin: 124 12:07:43 -2457.802455 0.0043 MDMin: 125 12:07:44 -2457.802457 0.0033 MDMin: 126 12:07:44 -2457.802460 0.0038 MDMin: 127 12:07:44 -2457.802463 0.0050 MDMin: 128 12:07:45 -2457.802466 0.0054 MDMin: 129 12:07:46 -2457.802468 0.0045 MDMin: 130 12:07:46 -2457.802470 0.0035 MDMin: 131 12:07:47 -2457.802472 0.0034 MDMin: 132 12:07:47 -2457.802475 0.0038 MDMin: 133 12:07:48 -2457.802477 0.0042 MDMin: 134 12:07:48 -2457.802479 0.0038 MDMin: 135 12:07:49 -2457.802482 0.0032 MDMin: 136 12:07:49 -2457.802483 0.0035 MDMin: 137 12:07:50 -2457.802485 0.0039 MDMin: 138 12:07:50 -2457.802487 0.0035 MDMin: 139 12:07:51 -2457.802489 0.0027 MDMin: 140 12:07:51 -2457.802491 0.0026 MDMin: 141 12:07:51 -2457.802492 0.0028 MDMin: 142 12:07:52 -2457.802495 0.0031 MDMin: 143 12:07:52 -2457.802496 0.0036 MDMin: 144 12:07:53 -2457.802498 0.0031 MDMin: 145 12:07:53 -2457.802499 0.0022 MDMin: 146 12:07:54 -2457.802500 0.0020 MDMin: 147 12:07:54 -2457.802502 0.0022 MDMin: 148 12:07:54 -2457.802503 0.0032 MDMin: 149 12:07:55 -2457.802505 0.0035 MDMin: 150 12:07:55 -2457.802506 0.0019 MDMin: 151 12:07:56 -2457.802507 0.0014 MDMin: 152 12:07:56 -2457.802509 0.0016 MDMin: 153 12:07:57 -2457.802510 0.0027 MDMin: 154 12:07:57 -2457.802512 0.0037 MDMin: 155 12:07:58 -2457.802513 0.0018 MDMin: 156 12:07:58 -2457.802514 0.0013 MDMin: 157 12:07:58 -2457.802515 0.0012 MDMin: 158 12:07:59 -2457.802516 0.0021 MDMin: 159 12:07:59 -2457.802517 0.0034 MDMin: 160 12:07:59 -2457.802519 0.0021 MDMin: 161 12:08:00 -2457.802519 0.0016 MDMin: 162 12:08:00 -2457.802520 0.0016 MDMin: 163 12:08:00 -2457.802522 0.0016 MDMin: 164 12:08:01 -2457.802522 0.0015 MDMin: 165 12:08:01 -2457.802523 0.0014 MDMin: 166 12:08:01 -2457.802524 0.0020 MDMin: 167 12:08:02 -2457.802525 0.0024 MDMin: 168 12:08:02 -2457.802526 0.0014 MDMin: 169 12:08:02 -2457.802527 0.0015 MDMin: 170 12:08:03 -2457.802528 0.0016 MDMin: 171 12:08:03 -2457.802529 0.0013 MDMin: 172 12:08:03 -2457.802529 0.0017 MDMin: 173 12:08:04 -2457.802530 0.0019 MDMin: 174 12:08:04 -2457.802531 0.0011 MDMin: 175 12:08:04 -2457.802531 0.0015 MDMin: 176 12:08:05 -2457.802532 0.0015 MDMin: 177 12:08:05 -2457.802533 0.0011 MDMin: 178 12:08:05 -2457.802533 0.0015 MDMin: 179 12:08:06 -2457.802534 0.0015 MDMin: 180 12:08:06 -2457.802535 0.0009 Optimization terminated successfully. Current function value: 2457.798696 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1030675570350468 Migration Energy: 0.6482141530827903 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6479482984171909, 1.1041444141998227] [5, 0.6481172945505023, 1.103379844397523] [6, 0.6482141530827903, 1.1030675570350468] [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: [0.6479482984171909, 0.6481172945505023] Fitting Results: (array([ 0.6482946 , -0.02216343]), 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: [0.6481172945505023, 0.6482141530827903] Fitting Results: (array([ 0.6483472 , -0.02873825]), 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: [0.6479482984171909, 0.6481172945505023, 0.6482141530827903] Fitting Results: (array([ 0.64831774, -0.02383539]), array([1.49947654e-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: [1.1041444141998227, 1.103379844397523] Fitting Results: (array([1.10257767, 0.10027145]), 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: [1.103379844397523, 1.1030675570350468] Fitting Results: (array([1.10263859, 0.09265669]), 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: [1.1041444141998227, 1.103379844397523, 1.1030675570350468] Fitting Results: (array([1.10260447, 0.09833503]), array([2.0113355e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.648347200517252, 2.946512732537876e-05] Vacancy Formation Energy: [1.1026385908777998, 3.412563523763623e-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" 0.648347200517252 "source-unit" "eV" "source-std-uncert-value" 2.946512732537876e-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" 4.090000152587891 "source-unit" "angstrom" } "host-b" { "source-value" 4.090000152587891 "source-unit" "angstrom" } "host-c" { "source-value" 4.090000152587891 "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" 1.1026385908777998 "source-unit" "eV" "source-std-uncert-value" 3.412563523763623e-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" 4.090000152587891 "source-unit" "angstrom" } "host-b" { "source-value" 4.090000152587891 "source-unit" "angstrom" } "host-c" { "source-value" 4.090000152587891 "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" -11.399999898884161 "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" 4.090000152587891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.090000152587891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.090000152587891 "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" ] } } ]