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: Cu Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Cu__MO_151002396060_001 fcc [3.6073526814599997] 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 22:58:42 -896.022576 3.1002 MDMin: 1 22:58:43 -896.676138 1.7865 MDMin: 2 22:58:43 -897.160310 0.5050 MDMin: 3 22:58:43 -897.259712 0.2323 MDMin: 4 22:58:44 -897.324700 0.1394 MDMin: 5 22:58:44 -897.356133 0.1319 MDMin: 6 22:58:44 -897.365712 0.1503 MDMin: 7 22:58:45 -897.375954 0.0784 MDMin: 8 22:58:45 -897.382290 0.0719 MDMin: 9 22:58:45 -897.387504 0.0655 MDMin: 10 22:58:46 -897.391938 0.0554 MDMin: 11 22:58:46 -897.395745 0.0530 MDMin: 12 22:58:46 -897.399048 0.0471 MDMin: 13 22:58:46 -897.402015 0.0460 MDMin: 14 22:58:47 -897.404732 0.0482 MDMin: 15 22:58:47 -897.407166 0.0450 MDMin: 16 22:58:47 -897.409358 0.0594 MDMin: 17 22:58:48 -897.411331 0.0502 MDMin: 18 22:58:48 -897.412982 0.0536 MDMin: 19 22:58:48 -897.414354 0.0577 MDMin: 20 22:58:48 -897.415580 0.0561 MDMin: 21 22:58:49 -897.416674 0.0513 MDMin: 22 22:58:49 -897.417653 0.0434 MDMin: 23 22:58:49 -897.418578 0.0485 MDMin: 24 22:58:50 -897.419468 0.0439 MDMin: 25 22:58:50 -897.420293 0.0442 MDMin: 26 22:58:50 -897.421048 0.0379 MDMin: 27 22:58:50 -897.421771 0.0323 MDMin: 28 22:58:51 -897.422472 0.0377 MDMin: 29 22:58:51 -897.423124 0.0310 MDMin: 30 22:58:51 -897.423720 0.0338 MDMin: 31 22:58:51 -897.424290 0.0277 MDMin: 32 22:58:52 -897.424845 0.0315 MDMin: 33 22:58:52 -897.425359 0.0267 MDMin: 34 22:58:52 -897.425827 0.0271 MDMin: 35 22:58:53 -897.426274 0.0236 MDMin: 36 22:58:53 -897.426709 0.0249 MDMin: 37 22:58:53 -897.427112 0.0229 MDMin: 38 22:58:53 -897.427477 0.0214 MDMin: 39 22:58:54 -897.427825 0.0206 MDMin: 40 22:58:54 -897.428165 0.0196 MDMin: 41 22:58:54 -897.428480 0.0198 MDMin: 42 22:58:55 -897.428762 0.0172 MDMin: 43 22:58:55 -897.429032 0.0176 MDMin: 44 22:58:55 -897.429296 0.0161 MDMin: 45 22:58:56 -897.429541 0.0169 MDMin: 46 22:58:56 -897.429759 0.0148 MDMin: 47 22:58:56 -897.429967 0.0151 MDMin: 48 22:58:57 -897.430172 0.0138 MDMin: 49 22:58:57 -897.430362 0.0145 MDMin: 50 22:58:57 -897.430530 0.0128 MDMin: 51 22:58:58 -897.430690 0.0129 MDMin: 52 22:58:58 -897.430848 0.0119 MDMin: 53 22:58:58 -897.430996 0.0124 MDMin: 54 22:58:58 -897.431126 0.0110 MDMin: 55 22:58:59 -897.431248 0.0111 MDMin: 56 22:58:59 -897.431371 0.0102 MDMin: 57 22:58:59 -897.431485 0.0106 MDMin: 58 22:59:00 -897.431585 0.0096 MDMin: 59 22:59:00 -897.431679 0.0095 MDMin: 60 22:59:00 -897.431774 0.0091 MDMin: 61 22:59:01 -897.431863 0.0092 MDMin: 62 22:59:01 -897.431940 0.0086 MDMin: 63 22:59:01 -897.432011 0.0083 MDMin: 64 22:59:01 -897.432084 0.0080 MDMin: 65 22:59:02 -897.432154 0.0079 MDMin: 66 22:59:02 -897.432214 0.0076 MDMin: 67 22:59:02 -897.432268 0.0072 MDMin: 68 22:59:03 -897.432325 0.0070 MDMin: 69 22:59:03 -897.432380 0.0070 MDMin: 70 22:59:03 -897.432426 0.0067 MDMin: 71 22:59:03 -897.432467 0.0063 MDMin: 72 22:59:04 -897.432511 0.0062 MDMin: 73 22:59:04 -897.432554 0.0061 MDMin: 74 22:59:04 -897.432590 0.0059 MDMin: 75 22:59:05 -897.432622 0.0055 MDMin: 76 22:59:05 -897.432655 0.0054 MDMin: 77 22:59:05 -897.432689 0.0055 MDMin: 78 22:59:05 -897.432717 0.0052 MDMin: 79 22:59:06 -897.432741 0.0048 MDMin: 80 22:59:06 -897.432767 0.0047 MDMin: 81 22:59:07 -897.432794 0.0048 MDMin: 82 22:59:07 -897.432816 0.0046 MDMin: 83 22:59:07 -897.432835 0.0042 MDMin: 84 22:59:08 -897.432855 0.0041 MDMin: 85 22:59:08 -897.432876 0.0042 MDMin: 86 22:59:08 -897.432894 0.0042 MDMin: 87 22:59:08 -897.432908 0.0037 MDMin: 88 22:59:09 -897.432924 0.0036 MDMin: 89 22:59:09 -897.432941 0.0037 MDMin: 90 22:59:09 -897.432955 0.0038 MDMin: 91 22:59:09 -897.432966 0.0032 MDMin: 92 22:59:10 -897.432978 0.0031 MDMin: 93 22:59:10 -897.432991 0.0032 MDMin: 94 22:59:10 -897.433003 0.0035 MDMin: 95 22:59:11 -897.433011 0.0028 MDMin: 96 22:59:11 -897.433021 0.0027 MDMin: 97 22:59:11 -897.433032 0.0028 MDMin: 98 22:59:11 -897.433042 0.0032 MDMin: 99 22:59:12 -897.433048 0.0025 MDMin: 100 22:59:12 -897.433056 0.0024 MDMin: 101 22:59:12 -897.433065 0.0024 MDMin: 102 22:59:13 -897.433073 0.0029 MDMin: 103 22:59:13 -897.433078 0.0022 MDMin: 104 22:59:13 -897.433084 0.0021 MDMin: 105 22:59:13 -897.433091 0.0020 MDMin: 106 22:59:14 -897.433098 0.0026 MDMin: 107 22:59:14 -897.433102 0.0019 MDMin: 108 22:59:14 -897.433107 0.0018 MDMin: 109 22:59:15 -897.433113 0.0018 MDMin: 110 22:59:15 -897.433119 0.0023 MDMin: 111 22:59:15 -897.433122 0.0017 MDMin: 112 22:59:16 -897.433126 0.0016 MDMin: 113 22:59:16 -897.433131 0.0016 MDMin: 114 22:59:16 -897.433136 0.0020 MDMin: 115 22:59:17 -897.433139 0.0016 MDMin: 116 22:59:17 -897.433142 0.0014 MDMin: 117 22:59:17 -897.433146 0.0014 MDMin: 118 22:59:17 -897.433151 0.0017 MDMin: 119 22:59:18 -897.433154 0.0016 MDMin: 120 22:59:18 -897.433156 0.0012 MDMin: 121 22:59:18 -897.433160 0.0012 MDMin: 122 22:59:19 -897.433164 0.0013 MDMin: 123 22:59:19 -897.433168 0.0017 MDMin: 124 22:59:19 -897.433169 0.0010 MDMin: 125 22:59:19 -897.433172 0.0011 MDMin: 126 22:59:20 -897.433177 0.0010 Optimization terminated successfully. Current function value: 897.428310 Iterations: 15 Function evaluations: 30 Formation Energy: 3.21598712423 Migration Energy: 0.764294514938 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:59:27 -1758.547296 3.1015 MDMin: 1 22:59:27 -1759.201409 1.7862 MDMin: 2 22:59:28 -1759.685329 0.5049 MDMin: 3 22:59:28 -1759.784510 0.2305 MDMin: 4 22:59:29 -1759.849497 0.1405 MDMin: 5 22:59:29 -1759.881078 0.1236 MDMin: 6 22:59:30 -1759.889944 0.1535 MDMin: 7 22:59:30 -1759.899789 0.0792 MDMin: 8 22:59:31 -1759.905527 0.0734 MDMin: 9 22:59:32 -1759.910214 0.0623 MDMin: 10 22:59:32 -1759.914062 0.0550 MDMin: 11 22:59:33 -1759.917293 0.0561 MDMin: 12 22:59:33 -1759.920108 0.0499 MDMin: 13 22:59:34 -1759.922769 0.0443 MDMin: 14 22:59:35 -1759.925070 0.0510 MDMin: 15 22:59:35 -1759.927126 0.0525 MDMin: 16 22:59:36 -1759.928983 0.0692 MDMin: 17 22:59:36 -1759.930537 0.0520 MDMin: 18 22:59:37 -1759.931827 0.0471 MDMin: 19 22:59:37 -1759.933069 0.0620 MDMin: 20 22:59:38 -1759.934191 0.0540 MDMin: 21 22:59:38 -1759.935135 0.0487 MDMin: 22 22:59:39 -1759.936043 0.0434 MDMin: 23 22:59:39 -1759.936986 0.0481 MDMin: 24 22:59:40 -1759.937872 0.0467 MDMin: 25 22:59:41 -1759.938638 0.0379 MDMin: 26 22:59:42 -1759.939383 0.0355 MDMin: 27 22:59:42 -1759.940164 0.0313 MDMin: 28 22:59:43 -1759.940907 0.0430 MDMin: 29 22:59:44 -1759.941550 0.0290 MDMin: 30 22:59:44 -1759.942169 0.0314 MDMin: 31 22:59:45 -1759.942823 0.0272 MDMin: 32 22:59:45 -1759.943450 0.0363 MDMin: 33 22:59:46 -1759.943991 0.0266 MDMin: 34 22:59:46 -1759.944505 0.0256 MDMin: 35 22:59:47 -1759.945050 0.0252 MDMin: 36 22:59:47 -1759.945579 0.0292 MDMin: 37 22:59:48 -1759.946033 0.0245 MDMin: 38 22:59:49 -1759.946458 0.0206 MDMin: 39 22:59:49 -1759.946910 0.0223 MDMin: 40 22:59:50 -1759.947356 0.0232 MDMin: 41 22:59:50 -1759.947738 0.0219 MDMin: 42 22:59:51 -1759.948088 0.0167 MDMin: 43 22:59:51 -1759.948461 0.0193 MDMin: 44 22:59:51 -1759.948837 0.0185 MDMin: 45 22:59:52 -1759.949159 0.0192 MDMin: 46 22:59:52 -1759.949446 0.0148 MDMin: 47 22:59:53 -1759.949753 0.0166 MDMin: 48 22:59:53 -1759.950070 0.0150 MDMin: 49 22:59:54 -1759.950342 0.0168 MDMin: 50 22:59:54 -1759.950578 0.0134 MDMin: 51 22:59:55 -1759.950830 0.0143 MDMin: 52 22:59:55 -1759.951096 0.0139 MDMin: 53 22:59:56 -1759.951327 0.0147 MDMin: 54 22:59:56 -1759.951521 0.0126 MDMin: 55 22:59:57 -1759.951727 0.0125 MDMin: 56 22:59:57 -1759.951949 0.0129 MDMin: 57 22:59:58 -1759.952146 0.0133 MDMin: 58 22:59:58 -1759.952306 0.0117 MDMin: 59 22:59:59 -1759.952473 0.0110 MDMin: 60 22:59:59 -1759.952659 0.0119 MDMin: 61 23:00:00 -1759.952827 0.0128 MDMin: 62 23:00:00 -1759.952960 0.0109 MDMin: 63 23:00:01 -1759.953095 0.0098 MDMin: 64 23:00:01 -1759.953248 0.0109 MDMin: 65 23:00:02 -1759.953392 0.0124 MDMin: 66 23:00:02 -1759.953503 0.0102 MDMin: 67 23:00:03 -1759.953612 0.0087 MDMin: 68 23:00:03 -1759.953739 0.0099 MDMin: 69 23:00:04 -1759.953861 0.0118 MDMin: 70 23:00:04 -1759.953955 0.0100 MDMin: 71 23:00:05 -1759.954043 0.0080 MDMin: 72 23:00:05 -1759.954146 0.0089 MDMin: 73 23:00:05 -1759.954250 0.0110 MDMin: 74 23:00:06 -1759.954331 0.0099 MDMin: 75 23:00:06 -1759.954401 0.0074 MDMin: 76 23:00:07 -1759.954485 0.0078 MDMin: 77 23:00:07 -1759.954574 0.0101 MDMin: 78 23:00:08 -1759.954644 0.0098 MDMin: 79 23:00:09 -1759.954700 0.0067 MDMin: 80 23:00:09 -1759.954767 0.0070 MDMin: 81 23:00:10 -1759.954843 0.0092 MDMin: 82 23:00:10 -1759.954905 0.0097 MDMin: 83 23:00:11 -1759.954949 0.0062 MDMin: 84 23:00:11 -1759.955003 0.0062 MDMin: 85 23:00:12 -1759.955068 0.0082 MDMin: 86 23:00:12 -1759.955122 0.0095 MDMin: 87 23:00:13 -1759.955158 0.0058 MDMin: 88 23:00:13 -1759.955201 0.0056 MDMin: 89 23:00:14 -1759.955255 0.0072 MDMin: 90 23:00:15 -1759.955302 0.0091 MDMin: 91 23:00:15 -1759.955332 0.0056 MDMin: 92 23:00:16 -1759.955366 0.0051 MDMin: 93 23:00:16 -1759.955409 0.0062 MDMin: 94 23:00:17 -1759.955451 0.0084 MDMin: 95 23:00:17 -1759.955477 0.0057 MDMin: 96 23:00:18 -1759.955503 0.0046 MDMin: 97 23:00:18 -1759.955538 0.0052 MDMin: 98 23:00:19 -1759.955573 0.0075 MDMin: 99 23:00:20 -1759.955597 0.0060 MDMin: 100 23:00:20 -1759.955617 0.0042 MDMin: 101 23:00:21 -1759.955644 0.0042 MDMin: 102 23:00:21 -1759.955676 0.0064 MDMin: 103 23:00:21 -1759.955698 0.0065 MDMin: 104 23:00:22 -1759.955713 0.0037 MDMin: 105 23:00:22 -1759.955735 0.0035 MDMin: 106 23:00:23 -1759.955763 0.0054 MDMin: 107 23:00:23 -1759.955785 0.0070 MDMin: 108 23:00:24 -1759.955796 0.0034 MDMin: 109 23:00:24 -1759.955813 0.0032 MDMin: 110 23:00:25 -1759.955837 0.0044 MDMin: 111 23:00:25 -1759.955858 0.0070 MDMin: 112 23:00:26 -1759.955867 0.0031 MDMin: 113 23:00:26 -1759.955880 0.0029 MDMin: 114 23:00:27 -1759.955899 0.0036 MDMin: 115 23:00:27 -1759.955917 0.0061 MDMin: 116 23:00:28 -1759.955926 0.0031 MDMin: 117 23:00:28 -1759.955935 0.0026 MDMin: 118 23:00:29 -1759.955948 0.0028 MDMin: 119 23:00:29 -1759.955964 0.0048 MDMin: 120 23:00:30 -1759.955973 0.0043 MDMin: 121 23:00:30 -1759.955979 0.0024 MDMin: 122 23:00:31 -1759.955990 0.0024 MDMin: 123 23:00:31 -1759.956005 0.0033 MDMin: 124 23:00:32 -1759.956017 0.0060 MDMin: 125 23:00:32 -1759.956021 0.0021 MDMin: 126 23:00:33 -1759.956029 0.0021 MDMin: 127 23:00:34 -1759.956041 0.0023 MDMin: 128 23:00:34 -1759.956053 0.0054 MDMin: 129 23:00:35 -1759.956058 0.0024 MDMin: 130 23:00:36 -1759.956062 0.0019 MDMin: 131 23:00:37 -1759.956069 0.0018 MDMin: 132 23:00:38 -1759.956080 0.0026 MDMin: 133 23:00:38 -1759.956088 0.0048 MDMin: 134 23:00:39 -1759.956090 0.0017 MDMin: 135 23:00:40 -1759.956096 0.0016 MDMin: 136 23:00:41 -1759.956106 0.0016 MDMin: 137 23:00:41 -1759.956117 0.0020 MDMin: 138 23:00:42 -1759.956126 0.0068 MDMin: 139 23:00:43 -1759.956128 0.0015 MDMin: 140 23:00:43 -1759.956133 0.0028 MDMin: 141 23:00:44 -1759.956136 0.0022 MDMin: 142 23:00:44 -1759.956139 0.0013 MDMin: 143 23:00:45 -1759.956143 0.0013 MDMin: 144 23:00:45 -1759.956148 0.0018 MDMin: 145 23:00:46 -1759.956152 0.0033 MDMin: 146 23:00:47 -1759.956154 0.0012 MDMin: 147 23:00:47 -1759.956157 0.0012 MDMin: 148 23:00:48 -1759.956162 0.0012 MDMin: 149 23:00:48 -1759.956168 0.0029 MDMin: 150 23:00:49 -1759.956169 0.0016 MDMin: 151 23:00:50 -1759.956171 0.0010 MDMin: 152 23:00:50 -1759.956174 0.0010 MDMin: 153 23:00:51 -1759.956178 0.0010 MDMin: 154 23:00:51 -1759.956184 0.0019 MDMin: 155 23:00:52 -1759.956187 0.0031 MDMin: 156 23:00:53 -1759.956187 0.0011 MDMin: 157 23:00:53 -1759.956190 0.0016 MDMin: 158 23:00:54 -1759.956192 0.0011 MDMin: 159 23:00:55 -1759.956193 0.0009 Optimization terminated successfully. Current function value: 1759.951225 Iterations: 15 Function evaluations: 30 Formation Energy: 3.21426092849 Migration Energy: 0.767404097588 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:01:05 -3045.262860 3.1043 MDMin: 1 23:01:05 -3045.917934 1.7868 MDMin: 2 23:01:06 -3046.401962 0.5055 MDMin: 3 23:01:07 -3046.501135 0.2296 MDMin: 4 23:01:08 -3046.566279 0.1415 MDMin: 5 23:01:09 -3046.598242 0.1188 MDMin: 6 23:01:10 -3046.606540 0.1540 MDMin: 7 23:01:11 -3046.616630 0.0791 MDMin: 8 23:01:12 -3046.622308 0.0733 MDMin: 9 23:01:13 -3046.626977 0.0605 MDMin: 10 23:01:14 -3046.630731 0.0532 MDMin: 11 23:01:15 -3046.633828 0.0557 MDMin: 12 23:01:16 -3046.636470 0.0495 MDMin: 13 23:01:17 -3046.639037 0.0406 MDMin: 14 23:01:17 -3046.641141 0.0471 MDMin: 15 23:01:18 -3046.643005 0.0502 MDMin: 16 23:01:19 -3046.644681 0.0677 MDMin: 17 23:01:20 -3046.646109 0.0481 MDMin: 18 23:01:21 -3046.647264 0.0417 MDMin: 19 23:01:22 -3046.648403 0.0596 MDMin: 20 23:01:23 -3046.649395 0.0522 MDMin: 21 23:01:24 -3046.650185 0.0429 MDMin: 22 23:01:25 -3046.650971 0.0385 MDMin: 23 23:01:26 -3046.651816 0.0449 MDMin: 24 23:01:26 -3046.652579 0.0428 MDMin: 25 23:01:27 -3046.653207 0.0322 MDMin: 26 23:01:28 -3046.653842 0.0294 MDMin: 27 23:01:29 -3046.654533 0.0298 MDMin: 28 23:01:30 -3046.655167 0.0391 MDMin: 29 23:01:31 -3046.655690 0.0228 MDMin: 30 23:01:32 -3046.656219 0.0258 MDMin: 31 23:01:33 -3046.656800 0.0234 MDMin: 32 23:01:34 -3046.657340 0.0333 MDMin: 33 23:01:35 -3046.657785 0.0218 MDMin: 34 23:01:36 -3046.658230 0.0208 MDMin: 35 23:01:37 -3046.658724 0.0217 MDMin: 36 23:01:38 -3046.659192 0.0268 MDMin: 37 23:01:38 -3046.659574 0.0201 MDMin: 38 23:01:39 -3046.659951 0.0167 MDMin: 39 23:01:40 -3046.660374 0.0193 MDMin: 40 23:01:41 -3046.660782 0.0215 MDMin: 41 23:01:42 -3046.661115 0.0182 MDMin: 42 23:01:43 -3046.661435 0.0145 MDMin: 43 23:01:44 -3046.661798 0.0168 MDMin: 44 23:01:44 -3046.662156 0.0173 MDMin: 45 23:01:45 -3046.662448 0.0163 MDMin: 46 23:01:46 -3046.662721 0.0132 MDMin: 47 23:01:47 -3046.663032 0.0146 MDMin: 48 23:01:48 -3046.663349 0.0140 MDMin: 49 23:01:49 -3046.663607 0.0146 MDMin: 50 23:01:50 -3046.663839 0.0121 MDMin: 51 23:01:51 -3046.664107 0.0126 MDMin: 52 23:01:52 -3046.664387 0.0119 MDMin: 53 23:01:53 -3046.664617 0.0132 MDMin: 54 23:01:53 -3046.664816 0.0111 MDMin: 55 23:01:54 -3046.665045 0.0111 MDMin: 56 23:01:55 -3046.665293 0.0111 MDMin: 57 23:01:56 -3046.665500 0.0119 MDMin: 58 23:01:56 -3046.665671 0.0102 MDMin: 59 23:01:57 -3046.665867 0.0099 MDMin: 60 23:01:58 -3046.666086 0.0104 MDMin: 61 23:01:59 -3046.666273 0.0108 MDMin: 62 23:02:00 -3046.666420 0.0094 MDMin: 63 23:02:01 -3046.666587 0.0089 MDMin: 64 23:02:02 -3046.666781 0.0097 MDMin: 65 23:02:02 -3046.666950 0.0098 MDMin: 66 23:02:03 -3046.667078 0.0087 MDMin: 67 23:02:04 -3046.667220 0.0083 MDMin: 68 23:02:05 -3046.667389 0.0090 MDMin: 69 23:02:06 -3046.667542 0.0089 MDMin: 70 23:02:07 -3046.667655 0.0081 MDMin: 71 23:02:08 -3046.667775 0.0077 MDMin: 72 23:02:09 -3046.667922 0.0083 MDMin: 73 23:02:10 -3046.668060 0.0083 MDMin: 74 23:02:10 -3046.668161 0.0078 MDMin: 75 23:02:11 -3046.668262 0.0071 MDMin: 76 23:02:12 -3046.668388 0.0076 MDMin: 77 23:02:13 -3046.668513 0.0077 MDMin: 78 23:02:14 -3046.668605 0.0075 MDMin: 79 23:02:15 -3046.668690 0.0066 MDMin: 80 23:02:16 -3046.668797 0.0069 MDMin: 81 23:02:17 -3046.668910 0.0070 MDMin: 82 23:02:17 -3046.668995 0.0073 MDMin: 83 23:02:18 -3046.669065 0.0061 MDMin: 84 23:02:19 -3046.669156 0.0063 MDMin: 85 23:02:20 -3046.669258 0.0063 MDMin: 86 23:02:21 -3046.669337 0.0071 MDMin: 87 23:02:22 -3046.669397 0.0057 MDMin: 88 23:02:22 -3046.669473 0.0058 MDMin: 89 23:02:23 -3046.669565 0.0056 MDMin: 90 23:02:24 -3046.669639 0.0069 MDMin: 91 23:02:25 -3046.669689 0.0053 MDMin: 92 23:02:26 -3046.669754 0.0053 MDMin: 93 23:02:27 -3046.669835 0.0052 MDMin: 94 23:02:28 -3046.669904 0.0066 MDMin: 95 23:02:28 -3046.669948 0.0049 MDMin: 96 23:02:29 -3046.670002 0.0049 MDMin: 97 23:02:30 -3046.670072 0.0048 MDMin: 98 23:02:31 -3046.670136 0.0062 MDMin: 99 23:02:31 -3046.670175 0.0045 MDMin: 100 23:02:32 -3046.670219 0.0046 MDMin: 101 23:02:33 -3046.670278 0.0044 MDMin: 102 23:02:34 -3046.670336 0.0057 MDMin: 103 23:02:34 -3046.670373 0.0043 MDMin: 104 23:02:35 -3046.670408 0.0043 MDMin: 105 23:02:36 -3046.670457 0.0041 MDMin: 106 23:02:37 -3046.670511 0.0052 MDMin: 107 23:02:38 -3046.670546 0.0041 MDMin: 108 23:02:38 -3046.670575 0.0040 MDMin: 109 23:02:39 -3046.670615 0.0038 MDMin: 110 23:02:40 -3046.670665 0.0047 MDMin: 111 23:02:41 -3046.670701 0.0044 MDMin: 112 23:02:42 -3046.670723 0.0037 MDMin: 113 23:02:43 -3046.670757 0.0036 MDMin: 114 23:02:44 -3046.670802 0.0042 MDMin: 115 23:02:44 -3046.670839 0.0046 MDMin: 116 23:02:45 -3046.670857 0.0035 MDMin: 117 23:02:46 -3046.670885 0.0033 MDMin: 118 23:02:47 -3046.670925 0.0038 MDMin: 119 23:02:48 -3046.670960 0.0045 MDMin: 120 23:02:48 -3046.670977 0.0033 MDMin: 121 23:02:49 -3046.670999 0.0031 MDMin: 122 23:02:50 -3046.671031 0.0034 MDMin: 123 23:02:51 -3046.671062 0.0040 MDMin: 124 23:02:52 -3046.671079 0.0033 MDMin: 125 23:02:53 -3046.671095 0.0029 MDMin: 126 23:02:53 -3046.671120 0.0031 MDMin: 127 23:02:54 -3046.671149 0.0033 MDMin: 128 23:02:56 -3046.671167 0.0034 MDMin: 129 23:02:57 -3046.671179 0.0027 MDMin: 130 23:02:58 -3046.671199 0.0028 MDMin: 131 23:02:59 -3046.671227 0.0027 MDMin: 132 23:03:00 -3046.671249 0.0040 MDMin: 133 23:03:01 -3046.671258 0.0025 MDMin: 134 23:03:01 -3046.671275 0.0026 MDMin: 135 23:03:02 -3046.671300 0.0025 MDMin: 136 23:03:03 -3046.671323 0.0039 MDMin: 137 23:03:04 -3046.671332 0.0024 MDMin: 138 23:03:05 -3046.671343 0.0024 MDMin: 139 23:03:05 -3046.671360 0.0023 MDMin: 140 23:03:06 -3046.671380 0.0029 MDMin: 141 23:03:07 -3046.671391 0.0026 MDMin: 142 23:03:08 -3046.671397 0.0022 MDMin: 143 23:03:08 -3046.671411 0.0022 MDMin: 144 23:03:09 -3046.671431 0.0023 MDMin: 145 23:03:10 -3046.671451 0.0035 MDMin: 146 23:03:11 -3046.671457 0.0022 MDMin: 147 23:03:12 -3046.671464 0.0020 MDMin: 148 23:03:13 -3046.671475 0.0020 MDMin: 149 23:03:14 -3046.671492 0.0020 MDMin: 150 23:03:15 -3046.671506 0.0033 MDMin: 151 23:03:15 -3046.671510 0.0019 MDMin: 152 23:03:17 -3046.671519 0.0019 MDMin: 153 23:03:18 -3046.671533 0.0018 MDMin: 154 23:03:19 -3046.671549 0.0027 MDMin: 155 23:03:19 -3046.671554 0.0020 MDMin: 156 23:03:20 -3046.671557 0.0017 MDMin: 157 23:03:21 -3046.671565 0.0018 MDMin: 158 23:03:22 -3046.671576 0.0017 MDMin: 159 23:03:23 -3046.671584 0.0024 MDMin: 160 23:03:24 -3046.671587 0.0016 MDMin: 161 23:03:25 -3046.671594 0.0016 MDMin: 162 23:03:26 -3046.671604 0.0016 MDMin: 163 23:03:27 -3046.671616 0.0022 MDMin: 164 23:03:27 -3046.671620 0.0018 MDMin: 165 23:03:28 -3046.671622 0.0015 MDMin: 166 23:03:29 -3046.671628 0.0015 MDMin: 167 23:03:30 -3046.671635 0.0015 MDMin: 168 23:03:31 -3046.671640 0.0017 MDMin: 169 23:03:32 -3046.671642 0.0014 MDMin: 170 23:03:33 -3046.671647 0.0014 MDMin: 171 23:03:33 -3046.671654 0.0014 MDMin: 172 23:03:34 -3046.671660 0.0020 MDMin: 173 23:03:35 -3046.671663 0.0013 MDMin: 174 23:03:36 -3046.671666 0.0013 MDMin: 175 23:03:37 -3046.671672 0.0013 MDMin: 176 23:03:37 -3046.671677 0.0016 MDMin: 177 23:03:38 -3046.671680 0.0012 MDMin: 178 23:03:39 -3046.671682 0.0012 MDMin: 179 23:03:40 -3046.671686 0.0012 MDMin: 180 23:03:41 -3046.671692 0.0013 MDMin: 181 23:03:42 -3046.671695 0.0014 MDMin: 182 23:03:42 -3046.671697 0.0011 MDMin: 183 23:03:43 -3046.671700 0.0011 MDMin: 184 23:03:44 -3046.671705 0.0011 MDMin: 185 23:03:45 -3046.671711 0.0014 MDMin: 186 23:03:46 -3046.671714 0.0013 MDMin: 187 23:03:46 -3046.671715 0.0011 MDMin: 188 23:03:47 -3046.671718 0.0011 MDMin: 189 23:03:48 -3046.671721 0.0011 MDMin: 190 23:03:49 -3046.671724 0.0012 MDMin: 191 23:03:50 -3046.671725 0.0010 MDMin: 192 23:03:51 -3046.671728 0.0010 Optimization terminated successfully. Current function value: 3046.666741 Iterations: 15 Function evaluations: 30 Formation Energy: 3.21373412041 Migration Energy: 0.768991749452 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7642945149382285, 3.215987124232811] [5, 0.7674040975875869, 3.2142609284867376] [6, 0.7689917494517431, 3.213734120406116] [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: [0.7642945149382285, 0.7674040975875869] Fitting Results: (array([ 0.77066661, -0.40781412]), 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: [0.7674040975875869, 0.7689917494517431] Fitting Results: (array([ 0.77117259, -0.47106154]), 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: [0.7642945149382285, 0.7674040975875869, 0.7689917494517431] Fitting Results: (array([ 0.77088915, -0.42389781]), array([1.38757933e-08]), 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: [3.215987124232811, 3.2142609284867376] Fitting Results: (array([3.21244984, 0.22638633]), 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: [3.2142609284867376, 3.213734120406116] Fitting Results: (array([3.21301048, 0.15630569]), 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: [3.215987124232811, 3.2142609284867376, 3.213734120406116] Fitting Results: (array([3.21269642, 0.20856497]), array([1.7036021e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7711725899244855, 0.0002880179707985911] Vacancy Formation Energy: [3.2130104829327353, 0.00031614157626670187] FIRE Uncertainty: 3.61565557796e-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" 0.7711725899244855 "source-unit" "eV" "source-std-uncert-value" 0.0002880179707985911 } "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" 3.6073526814599997 "source-unit" "angstrom" } "host-b" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "host-c" { "source-value" 3.6073526814599997 "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" [ "Cu" ] } } { "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" 3.2130104829327353 "source-unit" "eV" "source-std-uncert-value" 0.00031614157626670187 } "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" 3.6073526814599997 "source-unit" "angstrom" } "host-b" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "host-c" { "source-value" 3.6073526814599997 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.139742606405129 "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" 3.6073526814599997 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6073526814599997 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6073526814599997 "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" [ "Cu" ] } } ]