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_MedCutoff_Cu__MO_173787283511_001 fcc [3.61314811558] 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 22:59:03 -885.828785 3.0648 MDMin: 1 22:59:04 -886.469549 1.7828 MDMin: 2 22:59:04 -886.954504 0.5007 MDMin: 3 22:59:04 -887.055318 0.2550 MDMin: 4 22:59:04 -887.118242 0.1393 MDMin: 5 22:59:05 -887.143621 0.2084 MDMin: 6 22:59:05 -887.163275 0.1095 MDMin: 7 22:59:05 -887.169787 0.0658 MDMin: 8 22:59:06 -887.176818 0.0559 MDMin: 9 22:59:06 -887.184586 0.0598 MDMin: 10 22:59:06 -887.186801 0.1014 MDMin: 11 22:59:06 -887.194153 0.0391 MDMin: 12 22:59:06 -887.196904 0.0381 MDMin: 13 22:59:07 -887.200225 0.0397 MDMin: 14 22:59:07 -887.202249 0.0682 MDMin: 15 22:59:07 -887.205167 0.0478 MDMin: 16 22:59:07 -887.206492 0.0315 MDMin: 17 22:59:08 -887.208208 0.0373 MDMin: 18 22:59:08 -887.210164 0.0895 MDMin: 19 22:59:08 -887.211242 0.0816 MDMin: 20 22:59:08 -887.211830 0.0271 MDMin: 21 22:59:08 -887.213038 0.0272 MDMin: 22 22:59:09 -887.214742 0.0366 MDMin: 23 22:59:09 -887.216134 0.1407 MDMin: 24 22:59:09 -887.216541 0.0229 MDMin: 25 22:59:09 -887.217310 0.0225 MDMin: 26 22:59:10 -887.218446 0.0274 MDMin: 27 22:59:10 -887.219509 0.0724 MDMin: 28 22:59:10 -887.219844 0.0218 MDMin: 29 22:59:10 -887.220189 0.0185 MDMin: 30 22:59:11 -887.220795 0.0188 MDMin: 31 22:59:11 -887.221530 0.0281 MDMin: 32 22:59:11 -887.221943 0.0356 MDMin: 33 22:59:11 -887.222105 0.0150 MDMin: 34 22:59:12 -887.222531 0.0146 MDMin: 35 22:59:12 -887.223131 0.0168 MDMin: 36 22:59:12 -887.223674 0.0408 MDMin: 37 22:59:13 -887.223814 0.0131 MDMin: 38 22:59:13 -887.223993 0.0124 MDMin: 39 22:59:13 -887.224289 0.0127 MDMin: 40 22:59:13 -887.224622 0.0173 MDMin: 41 22:59:14 -887.224783 0.0160 MDMin: 42 22:59:14 -887.224859 0.0099 MDMin: 43 22:59:14 -887.225050 0.0096 MDMin: 44 22:59:15 -887.225327 0.0097 MDMin: 45 22:59:15 -887.225628 0.0165 MDMin: 46 22:59:15 -887.225731 0.0158 MDMin: 47 22:59:15 -887.225766 0.0086 MDMin: 48 22:59:15 -887.225885 0.0087 MDMin: 49 22:59:16 -887.225996 0.0109 MDMin: 50 22:59:16 -887.226058 0.0079 MDMin: 51 22:59:16 -887.226120 0.0073 MDMin: 52 22:59:17 -887.226207 0.0074 MDMin: 53 22:59:17 -887.226295 0.0091 MDMin: 54 22:59:17 -887.226347 0.0072 MDMin: 55 22:59:17 -887.226389 0.0063 MDMin: 56 22:59:18 -887.226451 0.0063 MDMin: 57 22:59:18 -887.226525 0.0072 MDMin: 58 22:59:18 -887.226572 0.0075 MDMin: 59 22:59:18 -887.226598 0.0052 MDMin: 60 22:59:19 -887.226645 0.0053 MDMin: 61 22:59:19 -887.226709 0.0054 MDMin: 62 22:59:19 -887.226761 0.0089 MDMin: 63 22:59:20 -887.226778 0.0044 MDMin: 64 22:59:20 -887.226810 0.0043 MDMin: 65 22:59:20 -887.226858 0.0044 MDMin: 66 22:59:20 -887.226903 0.0080 MDMin: 67 22:59:20 -887.226918 0.0040 MDMin: 68 22:59:21 -887.226932 0.0037 MDMin: 69 22:59:21 -887.226957 0.0034 MDMin: 70 22:59:21 -887.226987 0.0038 MDMin: 71 22:59:21 -887.227014 0.0069 MDMin: 72 22:59:22 -887.227022 0.0030 MDMin: 73 22:59:22 -887.227040 0.0029 MDMin: 74 22:59:22 -887.227064 0.0032 MDMin: 75 22:59:23 -887.227087 0.0059 MDMin: 76 22:59:23 -887.227098 0.0030 MDMin: 77 22:59:23 -887.227103 0.0024 MDMin: 78 22:59:23 -887.227115 0.0023 MDMin: 79 22:59:23 -887.227130 0.0025 MDMin: 80 22:59:24 -887.227151 0.0046 MDMin: 81 22:59:24 -887.227163 0.0053 MDMin: 82 22:59:24 -887.227167 0.0020 MDMin: 83 22:59:24 -887.227174 0.0027 MDMin: 84 22:59:25 -887.227180 0.0020 MDMin: 85 22:59:25 -887.227184 0.0017 MDMin: 86 22:59:25 -887.227190 0.0022 MDMin: 87 22:59:25 -887.227197 0.0026 MDMin: 88 22:59:26 -887.227202 0.0020 MDMin: 89 22:59:26 -887.227205 0.0021 MDMin: 90 22:59:26 -887.227209 0.0022 MDMin: 91 22:59:26 -887.227216 0.0018 MDMin: 92 22:59:27 -887.227220 0.0022 MDMin: 93 22:59:27 -887.227223 0.0015 MDMin: 94 22:59:27 -887.227226 0.0022 MDMin: 95 22:59:27 -887.227230 0.0026 MDMin: 96 22:59:28 -887.227235 0.0019 MDMin: 97 22:59:28 -887.227238 0.0013 MDMin: 98 22:59:28 -887.227240 0.0012 MDMin: 99 22:59:28 -887.227243 0.0022 MDMin: 100 22:59:29 -887.227246 0.0022 MDMin: 101 22:59:29 -887.227249 0.0011 MDMin: 102 22:59:29 -887.227251 0.0011 MDMin: 103 22:59:30 -887.227254 0.0012 MDMin: 104 22:59:30 -887.227256 0.0021 MDMin: 105 22:59:30 -887.227259 0.0015 MDMin: 106 22:59:30 -887.227261 0.0010 MDMin: 107 22:59:31 -887.227263 0.0010 Optimization terminated successfully. Current function value: 887.222420 Iterations: 15 Function evaluations: 30 Formation Energy: 3.18325054111 Migration Energy: 0.75940964865 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:59:37 -1738.551603 3.0667 MDMin: 1 22:59:38 -1739.193116 1.7828 MDMin: 2 22:59:38 -1739.677921 0.5001 MDMin: 3 22:59:39 -1739.778505 0.2528 MDMin: 4 22:59:39 -1739.841580 0.1373 MDMin: 5 22:59:39 -1739.867267 0.2005 MDMin: 6 22:59:40 -1739.886074 0.1139 MDMin: 7 22:59:40 -1739.892074 0.0668 MDMin: 8 22:59:41 -1739.898361 0.0578 MDMin: 9 22:59:41 -1739.904631 0.0652 MDMin: 10 22:59:41 -1739.906415 0.0996 MDMin: 11 22:59:42 -1739.912720 0.0369 MDMin: 12 22:59:42 -1739.915415 0.0369 MDMin: 13 22:59:42 -1739.918695 0.0403 MDMin: 14 22:59:43 -1739.920653 0.0859 MDMin: 15 22:59:43 -1739.923013 0.0320 MDMin: 16 22:59:44 -1739.924266 0.0317 MDMin: 17 22:59:44 -1739.925954 0.0369 MDMin: 18 22:59:45 -1739.927463 0.0465 MDMin: 19 22:59:45 -1739.928255 0.0302 MDMin: 20 22:59:45 -1739.929111 0.0254 MDMin: 21 22:59:46 -1739.930292 0.0307 MDMin: 22 22:59:46 -1739.931438 0.0387 MDMin: 23 22:59:46 -1739.932111 0.0293 MDMin: 24 22:59:47 -1739.932724 0.0216 MDMin: 25 22:59:47 -1739.933591 0.0262 MDMin: 26 22:59:48 -1739.934515 0.0363 MDMin: 27 22:59:48 -1739.935102 0.0310 MDMin: 28 22:59:49 -1739.935556 0.0193 MDMin: 29 22:59:49 -1739.936231 0.0192 MDMin: 30 22:59:50 -1739.937035 0.0351 MDMin: 31 22:59:50 -1739.937584 0.0284 MDMin: 32 22:59:50 -1739.937921 0.0178 MDMin: 33 22:59:51 -1739.938465 0.0171 MDMin: 34 22:59:51 -1739.939188 0.0271 MDMin: 35 22:59:52 -1739.939734 0.0308 MDMin: 36 22:59:52 -1739.939986 0.0161 MDMin: 37 22:59:53 -1739.940420 0.0150 MDMin: 38 22:59:53 -1739.941042 0.0188 MDMin: 39 22:59:54 -1739.941579 0.0335 MDMin: 40 22:59:54 -1739.941788 0.0144 MDMin: 41 22:59:55 -1739.942091 0.0134 MDMin: 42 22:59:55 -1739.942543 0.0149 MDMin: 43 22:59:56 -1739.942980 0.0264 MDMin: 44 22:59:56 -1739.943180 0.0140 MDMin: 45 22:59:57 -1739.943374 0.0120 MDMin: 46 22:59:57 -1739.943688 0.0122 MDMin: 47 22:59:58 -1739.944061 0.0187 MDMin: 48 22:59:59 -1739.944291 0.0194 MDMin: 49 22:59:59 -1739.944410 0.0108 MDMin: 50 23:00:00 -1739.944649 0.0106 MDMin: 51 23:00:00 -1739.945000 0.0118 MDMin: 52 23:00:00 -1739.945344 0.0243 MDMin: 53 23:00:01 -1739.945457 0.0112 MDMin: 54 23:00:01 -1739.945550 0.0093 MDMin: 55 23:00:02 -1739.945738 0.0088 MDMin: 56 23:00:02 -1739.946007 0.0088 MDMin: 57 23:00:03 -1739.946262 0.0192 MDMin: 58 23:00:03 -1739.946338 0.0082 MDMin: 59 23:00:04 -1739.946419 0.0077 MDMin: 60 23:00:05 -1739.946563 0.0076 MDMin: 61 23:00:05 -1739.946748 0.0097 MDMin: 62 23:00:06 -1739.946870 0.0142 MDMin: 63 23:00:06 -1739.946912 0.0068 MDMin: 64 23:00:07 -1739.947021 0.0066 MDMin: 65 23:00:07 -1739.947180 0.0067 MDMin: 66 23:00:08 -1739.947347 0.0128 MDMin: 67 23:00:08 -1739.947402 0.0083 MDMin: 68 23:00:09 -1739.947426 0.0060 MDMin: 69 23:00:09 -1739.947498 0.0062 MDMin: 70 23:00:10 -1739.947592 0.0067 MDMin: 71 23:00:10 -1739.947659 0.0090 MDMin: 72 23:00:10 -1739.947690 0.0053 MDMin: 73 23:00:11 -1739.947748 0.0053 MDMin: 74 23:00:11 -1739.947832 0.0055 MDMin: 75 23:00:12 -1739.947911 0.0094 MDMin: 76 23:00:12 -1739.947939 0.0051 MDMin: 77 23:00:13 -1739.947969 0.0047 MDMin: 78 23:00:13 -1739.948019 0.0048 MDMin: 79 23:00:14 -1739.948078 0.0060 MDMin: 80 23:00:14 -1739.948116 0.0072 MDMin: 81 23:00:15 -1739.948133 0.0041 MDMin: 82 23:00:15 -1739.948171 0.0040 MDMin: 83 23:00:15 -1739.948229 0.0039 MDMin: 84 23:00:16 -1739.948293 0.0055 MDMin: 85 23:00:16 -1739.948344 0.0113 MDMin: 86 23:00:17 -1739.948358 0.0039 MDMin: 87 23:00:17 -1739.948391 0.0050 MDMin: 88 23:00:18 -1739.948411 0.0041 MDMin: 89 23:00:18 -1739.948424 0.0033 MDMin: 90 23:00:19 -1739.948444 0.0032 MDMin: 91 23:00:19 -1739.948470 0.0034 MDMin: 92 23:00:20 -1739.948492 0.0049 MDMin: 93 23:00:20 -1739.948502 0.0029 MDMin: 94 23:00:21 -1739.948517 0.0029 MDMin: 95 23:00:21 -1739.948540 0.0031 MDMin: 96 23:00:22 -1739.948562 0.0043 MDMin: 97 23:00:22 -1739.948570 0.0027 MDMin: 98 23:00:22 -1739.948580 0.0026 MDMin: 99 23:00:23 -1739.948595 0.0028 MDMin: 100 23:00:23 -1739.948611 0.0035 MDMin: 101 23:00:24 -1739.948622 0.0025 MDMin: 102 23:00:24 -1739.948627 0.0023 MDMin: 103 23:00:25 -1739.948638 0.0024 MDMin: 104 23:00:25 -1739.948653 0.0034 MDMin: 105 23:00:26 -1739.948665 0.0034 MDMin: 106 23:00:26 -1739.948670 0.0021 MDMin: 107 23:00:27 -1739.948678 0.0023 MDMin: 108 23:00:27 -1739.948690 0.0033 MDMin: 109 23:00:28 -1739.948703 0.0042 MDMin: 110 23:00:28 -1739.948708 0.0019 MDMin: 111 23:00:29 -1739.948713 0.0021 MDMin: 112 23:00:29 -1739.948721 0.0026 MDMin: 113 23:00:30 -1739.948730 0.0034 MDMin: 114 23:00:30 -1739.948736 0.0025 MDMin: 115 23:00:31 -1739.948740 0.0017 MDMin: 116 23:00:31 -1739.948746 0.0022 MDMin: 117 23:00:32 -1739.948754 0.0032 MDMin: 118 23:00:32 -1739.948762 0.0024 MDMin: 119 23:00:33 -1739.948765 0.0015 MDMin: 120 23:00:33 -1739.948768 0.0022 MDMin: 121 23:00:33 -1739.948774 0.0025 MDMin: 122 23:00:34 -1739.948780 0.0019 MDMin: 123 23:00:34 -1739.948783 0.0020 MDMin: 124 23:00:35 -1739.948786 0.0015 MDMin: 125 23:00:35 -1739.948790 0.0023 MDMin: 126 23:00:36 -1739.948795 0.0028 MDMin: 127 23:00:36 -1739.948799 0.0015 MDMin: 128 23:00:37 -1739.948801 0.0013 MDMin: 129 23:00:37 -1739.948804 0.0021 MDMin: 130 23:00:38 -1739.948808 0.0024 MDMin: 131 23:00:38 -1739.948811 0.0014 MDMin: 132 23:00:39 -1739.948814 0.0020 MDMin: 133 23:00:39 -1739.948816 0.0018 MDMin: 134 23:00:39 -1739.948820 0.0012 MDMin: 135 23:00:40 -1739.948822 0.0018 MDMin: 136 23:00:40 -1739.948825 0.0016 MDMin: 137 23:00:41 -1739.948827 0.0019 MDMin: 138 23:00:41 -1739.948829 0.0021 MDMin: 139 23:00:42 -1739.948833 0.0012 MDMin: 140 23:00:42 -1739.948835 0.0018 MDMin: 141 23:00:43 -1739.948837 0.0015 MDMin: 142 23:00:43 -1739.948839 0.0020 MDMin: 143 23:00:44 -1739.948841 0.0022 MDMin: 144 23:00:44 -1739.948844 0.0010 Optimization terminated successfully. Current function value: 1739.943936 Iterations: 15 Function evaluations: 30 Formation Energy: 3.18149114143 Migration Energy: 0.762317995704 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:00:54 -3010.645159 3.0694 MDMin: 1 23:00:55 -3011.287594 1.7834 MDMin: 2 23:00:55 -3011.772486 0.5006 MDMin: 3 23:00:56 -3011.873087 0.2518 MDMin: 4 23:00:57 -3011.936339 0.1368 MDMin: 5 23:00:58 -3011.962377 0.1967 MDMin: 6 23:00:58 -3011.980665 0.1166 MDMin: 7 23:00:59 -3011.986654 0.0683 MDMin: 8 23:01:00 -3011.992850 0.0600 MDMin: 9 23:01:00 -3011.998738 0.0682 MDMin: 10 23:01:01 -3012.000756 0.0955 MDMin: 11 23:01:02 -3012.006620 0.0369 MDMin: 12 23:01:03 -3012.009251 0.0373 MDMin: 13 23:01:03 -3012.012286 0.0382 MDMin: 14 23:01:04 -3012.013763 0.0869 MDMin: 15 23:01:05 -3012.016330 0.0326 MDMin: 16 23:01:05 -3012.017609 0.0295 MDMin: 17 23:01:06 -3012.019233 0.0386 MDMin: 18 23:01:07 -3012.020490 0.0473 MDMin: 19 23:01:07 -3012.021122 0.0247 MDMin: 20 23:01:08 -3012.022028 0.0261 MDMin: 21 23:01:09 -3012.023216 0.0360 MDMin: 22 23:01:09 -3012.024145 0.0449 MDMin: 23 23:01:10 -3012.024618 0.0228 MDMin: 24 23:01:11 -3012.025296 0.0210 MDMin: 25 23:01:12 -3012.026195 0.0335 MDMin: 26 23:01:12 -3012.026904 0.0427 MDMin: 27 23:01:13 -3012.027282 0.0192 MDMin: 28 23:01:14 -3012.027827 0.0184 MDMin: 29 23:01:15 -3012.028568 0.0204 MDMin: 30 23:01:16 -3012.029172 0.0466 MDMin: 31 23:01:16 -3012.029489 0.0166 MDMin: 32 23:01:17 -3012.029933 0.0161 MDMin: 33 23:01:18 -3012.030547 0.0200 MDMin: 34 23:01:18 -3012.031076 0.0406 MDMin: 35 23:01:19 -3012.031352 0.0157 MDMin: 36 23:01:20 -3012.031706 0.0147 MDMin: 37 23:01:20 -3012.032204 0.0181 MDMin: 38 23:01:21 -3012.032665 0.0325 MDMin: 39 23:01:22 -3012.032920 0.0156 MDMin: 40 23:01:22 -3012.033195 0.0133 MDMin: 41 23:01:23 -3012.033591 0.0155 MDMin: 42 23:01:24 -3012.033998 0.0250 MDMin: 43 23:01:24 -3012.034244 0.0167 MDMin: 44 23:01:25 -3012.034454 0.0122 MDMin: 45 23:01:26 -3012.034769 0.0129 MDMin: 46 23:01:27 -3012.035141 0.0187 MDMin: 47 23:01:27 -3012.035392 0.0191 MDMin: 48 23:01:28 -3012.035550 0.0111 MDMin: 49 23:01:29 -3012.035808 0.0105 MDMin: 50 23:01:30 -3012.036156 0.0134 MDMin: 51 23:01:31 -3012.036425 0.0220 MDMin: 52 23:01:31 -3012.036549 0.0101 MDMin: 53 23:01:32 -3012.036760 0.0095 MDMin: 54 23:01:33 -3012.037066 0.0099 MDMin: 55 23:01:34 -3012.037335 0.0209 MDMin: 56 23:01:35 -3012.037446 0.0093 MDMin: 57 23:01:36 -3012.037599 0.0088 MDMin: 58 23:01:36 -3012.037830 0.0091 MDMin: 59 23:01:37 -3012.038059 0.0155 MDMin: 60 23:01:38 -3012.038174 0.0088 MDMin: 61 23:01:38 -3012.038278 0.0081 MDMin: 62 23:01:39 -3012.038450 0.0082 MDMin: 63 23:01:40 -3012.038660 0.0110 MDMin: 64 23:01:41 -3012.038796 0.0107 MDMin: 65 23:01:42 -3012.038867 0.0074 MDMin: 66 23:01:43 -3012.039006 0.0073 MDMin: 67 23:01:43 -3012.039212 0.0076 MDMin: 68 23:01:44 -3012.039402 0.0136 MDMin: 69 23:01:45 -3012.039468 0.0067 MDMin: 70 23:01:45 -3012.039549 0.0067 MDMin: 71 23:01:46 -3012.039683 0.0064 MDMin: 72 23:01:47 -3012.039837 0.0074 MDMin: 73 23:01:48 -3012.039921 0.0079 MDMin: 74 23:01:48 -3012.039969 0.0061 MDMin: 75 23:01:49 -3012.040071 0.0059 MDMin: 76 23:01:50 -3012.040224 0.0058 MDMin: 77 23:01:50 -3012.040390 0.0088 MDMin: 78 23:01:51 -3012.040449 0.0063 MDMin: 79 23:01:52 -3012.040476 0.0054 MDMin: 80 23:01:53 -3012.040557 0.0050 MDMin: 81 23:01:53 -3012.040666 0.0056 MDMin: 82 23:01:54 -3012.040746 0.0072 MDMin: 83 23:01:55 -3012.040778 0.0049 MDMin: 84 23:01:56 -3012.040844 0.0048 MDMin: 85 23:01:56 -3012.040945 0.0047 MDMin: 86 23:01:57 -3012.041052 0.0066 MDMin: 87 23:01:58 -3012.041092 0.0051 MDMin: 88 23:01:58 -3012.041113 0.0043 MDMin: 89 23:01:59 -3012.041171 0.0042 MDMin: 90 23:02:00 -3012.041257 0.0042 MDMin: 91 23:02:01 -3012.041351 0.0057 MDMin: 92 23:02:02 -3012.041386 0.0049 MDMin: 93 23:02:02 -3012.041400 0.0039 MDMin: 94 23:02:03 -3012.041445 0.0037 MDMin: 95 23:02:04 -3012.041500 0.0043 MDMin: 96 23:02:05 -3012.041537 0.0044 MDMin: 97 23:02:06 -3012.041557 0.0036 MDMin: 98 23:02:06 -3012.041593 0.0034 MDMin: 99 23:02:07 -3012.041646 0.0038 MDMin: 100 23:02:08 -3012.041693 0.0046 MDMin: 101 23:02:09 -3012.041710 0.0034 MDMin: 102 23:02:09 -3012.041736 0.0032 MDMin: 103 23:02:10 -3012.041775 0.0034 MDMin: 104 23:02:11 -3012.041815 0.0039 MDMin: 105 23:02:11 -3012.041834 0.0034 MDMin: 106 23:02:12 -3012.041850 0.0029 MDMin: 107 23:02:13 -3012.041878 0.0031 MDMin: 108 23:02:14 -3012.041915 0.0032 MDMin: 109 23:02:14 -3012.041941 0.0038 MDMin: 110 23:02:15 -3012.041952 0.0027 MDMin: 111 23:02:16 -3012.041976 0.0028 MDMin: 112 23:02:16 -3012.042011 0.0027 MDMin: 113 23:02:17 -3012.042050 0.0041 MDMin: 114 23:02:18 -3012.042065 0.0033 MDMin: 115 23:02:18 -3012.042071 0.0025 MDMin: 116 23:02:19 -3012.042090 0.0027 MDMin: 117 23:02:20 -3012.042114 0.0027 MDMin: 118 23:02:21 -3012.042129 0.0030 MDMin: 119 23:02:21 -3012.042138 0.0023 MDMin: 120 23:02:22 -3012.042154 0.0025 MDMin: 121 23:02:23 -3012.042177 0.0024 MDMin: 122 23:02:24 -3012.042196 0.0036 MDMin: 123 23:02:24 -3012.042204 0.0022 MDMin: 124 23:02:25 -3012.042215 0.0023 MDMin: 125 23:02:26 -3012.042232 0.0026 MDMin: 126 23:02:27 -3012.042250 0.0029 MDMin: 127 23:02:28 -3012.042258 0.0022 MDMin: 128 23:02:29 -3012.042266 0.0021 MDMin: 129 23:02:30 -3012.042278 0.0020 MDMin: 130 23:02:30 -3012.042293 0.0023 MDMin: 131 23:02:31 -3012.042305 0.0026 MDMin: 132 23:02:32 -3012.042311 0.0019 MDMin: 133 23:02:33 -3012.042321 0.0018 MDMin: 134 23:02:33 -3012.042336 0.0021 MDMin: 135 23:02:34 -3012.042352 0.0033 MDMin: 136 23:02:35 -3012.042360 0.0021 MDMin: 137 23:02:35 -3012.042364 0.0017 MDMin: 138 23:02:36 -3012.042373 0.0021 MDMin: 139 23:02:37 -3012.042385 0.0034 MDMin: 140 23:02:38 -3012.042401 0.0049 MDMin: 141 23:02:39 -3012.042409 0.0048 MDMin: 142 23:02:39 -3012.042418 0.0020 MDMin: 143 23:02:40 -3012.042425 0.0015 MDMin: 144 23:02:41 -3012.042436 0.0021 MDMin: 145 23:02:42 -3012.042443 0.0019 MDMin: 146 23:02:43 -3012.042447 0.0015 MDMin: 147 23:02:43 -3012.042453 0.0014 MDMin: 148 23:02:44 -3012.042460 0.0023 MDMin: 149 23:02:45 -3012.042468 0.0030 MDMin: 150 23:02:46 -3012.042472 0.0014 MDMin: 151 23:02:46 -3012.042476 0.0019 MDMin: 152 23:02:47 -3012.042481 0.0024 MDMin: 153 23:02:48 -3012.042487 0.0014 MDMin: 154 23:02:48 -3012.042491 0.0018 MDMin: 155 23:02:49 -3012.042494 0.0014 MDMin: 156 23:02:50 -3012.042498 0.0023 MDMin: 157 23:02:51 -3012.042503 0.0029 MDMin: 158 23:02:51 -3012.042508 0.0014 MDMin: 159 23:02:52 -3012.042511 0.0020 MDMin: 160 23:02:53 -3012.042514 0.0018 MDMin: 161 23:02:54 -3012.042518 0.0025 MDMin: 162 23:02:54 -3012.042522 0.0027 MDMin: 163 23:02:55 -3012.042525 0.0012 MDMin: 164 23:02:56 -3012.042528 0.0019 MDMin: 165 23:02:56 -3012.042531 0.0021 MDMin: 166 23:02:57 -3012.042535 0.0012 MDMin: 167 23:02:58 -3012.042537 0.0019 MDMin: 168 23:02:59 -3012.042540 0.0016 MDMin: 169 23:02:59 -3012.042543 0.0021 MDMin: 170 23:03:00 -3012.042546 0.0023 MDMin: 171 23:03:01 -3012.042549 0.0012 MDMin: 172 23:03:02 -3012.042551 0.0019 MDMin: 173 23:03:03 -3012.042553 0.0018 MDMin: 174 23:03:04 -3012.042556 0.0021 MDMin: 175 23:03:05 -3012.042558 0.0021 MDMin: 176 23:03:05 -3012.042561 0.0010 MDMin: 177 23:03:06 -3012.042563 0.0019 MDMin: 178 23:03:07 -3012.042565 0.0018 MDMin: 179 23:03:08 -3012.042567 0.0010 MDMin: 180 23:03:09 -3012.042569 0.0019 MDMin: 181 23:03:09 -3012.042572 0.0018 MDMin: 182 23:03:10 -3012.042574 0.0009 Optimization terminated successfully. Current function value: 3012.037633 Iterations: 15 Function evaluations: 30 Formation Energy: 3.18093308899 Migration Energy: 0.763646752862 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7594096486499211, 3.183250541112443] [5, 0.7623179957038246, 3.1814911414346625] [6, 0.7636467528623143, 3.180933088994607] [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: [0.7594096486499211, 0.7623179957038246] Fitting Results: (array([ 0.76536938, -0.38142256]), 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: [0.7623179957038246, 0.7636467528623143] Fitting Results: (array([ 0.76547197, -0.39424663]), 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: [0.7594096486499211, 0.7623179957038246, 0.7636467528623143] Fitting Results: (array([ 0.7654145, -0.3846837]), array([5.70457843e-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: [3.183250541112443, 3.1814911414346625] Fitting Results: (array([3.17964521, 0.23074094]), 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: [3.1814911414346625, 3.180933088994607] Fitting Results: (array([3.18016653, 0.165576 ]), 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: [3.183250541112443, 3.1814911414346625, 3.180933088994607] Fitting Results: (array([3.1798745 , 0.21416963]), array([1.47299126e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7654719687393607, 7.553853059437023e-05] Vacancy Formation Energy: [3.18016653344508, 0.0002940880976019919] FIRE Uncertainty: 3.46688389072e-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" 0.7654719687393607 "source-unit" "eV" "source-std-uncert-value" 7.553853059437023e-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" 3.61314811558 "source-unit" "angstrom" } "host-b" { "source-value" 3.61314811558 "source-unit" "angstrom" } "host-c" { "source-value" 3.61314811558 "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" 3.18016653344508 "source-unit" "eV" "source-std-uncert-value" 0.0002940880976019919 } "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" 3.61314811558 "source-unit" "angstrom" } "host-b" { "source-value" 3.61314811558 "source-unit" "angstrom" } "host-c" { "source-value" 3.61314811558 "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" -13.979060083830735 "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" 3.61314811558 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61314811558 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61314811558 "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" ] } } ]