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 EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_005 fcc [3.615000084042549] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:45:37 -894.725872 1.3829 MDMin: 1 11:45:38 -894.875393 1.0822 MDMin: 2 11:45:38 -895.109823 0.3765 MDMin: 3 11:45:39 -895.207007 0.1272 MDMin: 4 11:45:39 -895.230985 0.1579 MDMin: 5 11:45:39 -895.239583 0.0650 MDMin: 6 11:45:40 -895.246404 0.0774 MDMin: 7 11:45:40 -895.252067 0.1064 MDMin: 8 11:45:41 -895.254933 0.0813 MDMin: 9 11:45:41 -895.256289 0.0326 MDMin: 10 11:45:42 -895.258365 0.0333 MDMin: 11 11:45:42 -895.260850 0.0458 MDMin: 12 11:45:43 -895.262917 0.0912 MDMin: 13 11:45:44 -895.263584 0.0379 MDMin: 14 11:45:44 -895.264377 0.0257 MDMin: 15 11:45:44 -895.265462 0.0310 MDMin: 16 11:45:45 -895.266644 0.0584 MDMin: 17 11:45:45 -895.267413 0.0682 MDMin: 18 11:45:45 -895.267803 0.0168 MDMin: 19 11:45:46 -895.268397 0.0145 MDMin: 20 11:45:46 -895.269188 0.0191 MDMin: 21 11:45:46 -895.270039 0.0406 MDMin: 22 11:45:46 -895.270553 0.0735 MDMin: 23 11:45:46 -895.270697 0.0176 MDMin: 24 11:45:46 -895.271034 0.0156 MDMin: 25 11:45:47 -895.271422 0.0227 MDMin: 26 11:45:47 -895.271768 0.0338 MDMin: 27 11:45:47 -895.271955 0.0228 MDMin: 28 11:45:47 -895.272092 0.0096 MDMin: 29 11:45:47 -895.272290 0.0105 MDMin: 30 11:45:47 -895.272518 0.0160 MDMin: 31 11:45:47 -895.272697 0.0291 MDMin: 32 11:45:48 -895.272797 0.0148 MDMin: 33 11:45:48 -895.272880 0.0069 MDMin: 34 11:45:48 -895.272994 0.0068 MDMin: 35 11:45:48 -895.273124 0.0118 MDMin: 36 11:45:49 -895.273227 0.0218 MDMin: 37 11:45:50 -895.273282 0.0105 MDMin: 38 11:45:50 -895.273328 0.0052 MDMin: 39 11:45:50 -895.273393 0.0047 MDMin: 40 11:45:51 -895.273464 0.0076 MDMin: 41 11:45:52 -895.273526 0.0154 MDMin: 42 11:45:52 -895.273558 0.0074 MDMin: 43 11:45:53 -895.273583 0.0042 MDMin: 44 11:45:53 -895.273618 0.0057 MDMin: 45 11:45:53 -895.273653 0.0051 MDMin: 46 11:45:53 -895.273699 0.0091 MDMin: 47 11:45:54 -895.273719 0.0075 MDMin: 48 11:45:54 -895.273729 0.0035 MDMin: 49 11:45:54 -895.273745 0.0050 MDMin: 50 11:45:54 -895.273767 0.0044 MDMin: 51 11:45:54 -895.273796 0.0051 MDMin: 52 11:45:55 -895.273814 0.0072 MDMin: 53 11:45:55 -895.273823 0.0040 MDMin: 54 11:45:55 -895.273837 0.0031 MDMin: 55 11:45:55 -895.273847 0.0045 MDMin: 56 11:45:56 -895.273862 0.0041 MDMin: 57 11:45:56 -895.273871 0.0048 MDMin: 58 11:45:56 -895.273873 0.0033 MDMin: 59 11:45:56 -895.273879 0.0038 MDMin: 60 11:45:56 -895.273886 0.0037 MDMin: 61 11:45:57 -895.273894 0.0039 MDMin: 62 11:45:57 -895.273901 0.0035 MDMin: 63 11:45:57 -895.273904 0.0029 MDMin: 64 11:45:57 -895.273906 0.0036 MDMin: 65 11:45:58 -895.273912 0.0034 MDMin: 66 11:45:58 -895.273917 0.0036 MDMin: 67 11:45:59 -895.273922 0.0032 MDMin: 68 11:46:00 -895.273925 0.0032 MDMin: 69 11:46:00 -895.273928 0.0031 MDMin: 70 11:46:01 -895.273930 0.0032 MDMin: 71 11:46:02 -895.273933 0.0031 MDMin: 72 11:46:03 -895.273935 0.0031 MDMin: 73 11:46:03 -895.273937 0.0030 MDMin: 74 11:46:04 -895.273940 0.0030 MDMin: 75 11:46:04 -895.273941 0.0030 MDMin: 76 11:46:05 -895.273944 0.0030 MDMin: 77 11:46:05 -895.273945 0.0029 MDMin: 78 11:46:06 -895.273947 0.0022 MDMin: 79 11:46:07 -895.273948 0.0034 MDMin: 80 11:46:07 -895.273951 0.0025 MDMin: 81 11:46:08 -895.273952 0.0032 MDMin: 82 11:46:09 -895.273953 0.0026 MDMin: 83 11:46:09 -895.273955 0.0031 MDMin: 84 11:46:10 -895.273956 0.0025 MDMin: 85 11:46:10 -895.273957 0.0021 MDMin: 86 11:46:10 -895.273957 0.0033 MDMin: 87 11:46:11 -895.273960 0.0025 MDMin: 88 11:46:11 -895.273960 0.0031 MDMin: 89 11:46:12 -895.273962 0.0025 MDMin: 90 11:46:12 -895.273963 0.0016 MDMin: 91 11:46:13 -895.273963 0.0039 MDMin: 92 11:46:13 -895.273965 0.0027 MDMin: 93 11:46:14 -895.273967 0.0029 MDMin: 94 11:46:15 -895.273968 0.0025 MDMin: 95 11:46:15 -895.273969 0.0029 MDMin: 96 11:46:16 -895.273969 0.0021 MDMin: 97 11:46:17 -895.273969 0.0028 MDMin: 98 11:46:18 -895.273970 0.0022 MDMin: 99 11:46:19 -895.273970 0.0020 MDMin: 100 11:46:19 -895.273970 0.0032 MDMin: 101 11:46:19 -895.273971 0.0027 MDMin: 102 11:46:19 -895.273972 0.0026 MDMin: 103 11:46:20 -895.273972 0.0024 MDMin: 104 11:46:21 -895.273973 0.0019 MDMin: 105 11:46:21 -895.273973 0.0035 MDMin: 106 11:46:21 -895.273974 0.0030 MDMin: 107 11:46:21 -895.273975 0.0024 MDMin: 108 11:46:22 -895.273975 0.0022 MDMin: 109 11:46:22 -895.273975 0.0017 MDMin: 110 11:46:23 -895.273975 0.0037 MDMin: 111 11:46:24 -895.273976 0.0031 MDMin: 112 11:46:25 -895.273977 0.0023 MDMin: 113 11:46:26 -895.273977 0.0021 MDMin: 114 11:46:27 -895.273978 0.0029 MDMin: 115 11:46:28 -895.273978 0.0027 MDMin: 116 11:46:28 -895.273978 0.0024 MDMin: 117 11:46:29 -895.273978 0.0022 MDMin: 118 11:46:30 -895.273979 0.0017 MDMin: 119 11:46:30 -895.273979 0.0036 MDMin: 120 11:46:30 -895.273979 0.0032 MDMin: 121 11:46:31 -895.273980 0.0021 MDMin: 122 11:46:31 -895.273981 0.0020 MDMin: 123 11:46:32 -895.273981 0.0030 MDMin: 124 11:46:32 -895.273981 0.0018 MDMin: 125 11:46:33 -895.273981 0.0016 MDMin: 126 11:46:33 -895.273981 0.0034 MDMin: 127 11:46:33 -895.273982 0.0029 MDMin: 128 11:46:34 -895.273982 0.0023 MDMin: 129 11:46:34 -895.273982 0.0021 MDMin: 130 11:46:35 -895.273983 0.0016 MDMin: 131 11:46:35 -895.273982 0.0037 MDMin: 132 11:46:36 -895.273983 0.0033 MDMin: 133 11:46:36 -895.273984 0.0021 MDMin: 134 11:46:37 -895.273984 0.0019 MDMin: 135 11:46:38 -895.273984 0.0031 MDMin: 136 11:46:38 -895.273985 0.0017 MDMin: 137 11:46:39 -895.273985 0.0016 MDMin: 138 11:46:40 -895.273984 0.0034 MDMin: 139 11:46:40 -895.273985 0.0030 MDMin: 140 11:46:41 -895.273986 0.0023 MDMin: 141 11:46:41 -895.273986 0.0021 MDMin: 142 11:46:42 -895.273986 0.0016 MDMin: 143 11:46:43 -895.273986 0.0038 MDMin: 144 11:46:43 -895.273986 0.0034 MDMin: 145 11:46:44 -895.273987 0.0020 MDMin: 146 11:46:45 -895.273987 0.0019 MDMin: 147 11:46:46 -895.273987 0.0015 MDMin: 148 11:46:46 -895.273987 0.0039 MDMin: 149 11:46:47 -895.273988 0.0035 MDMin: 150 11:46:47 -895.273989 0.0020 MDMin: 151 11:46:48 -895.273989 0.0018 MDMin: 152 11:46:49 -895.273989 0.0032 MDMin: 153 11:46:50 -895.273989 0.0016 MDMin: 154 11:46:50 -895.273989 0.0015 MDMin: 155 11:46:51 -895.273989 0.0035 MDMin: 156 11:46:51 -895.273989 0.0015 MDMin: 157 11:46:52 -895.273989 0.0032 MDMin: 158 11:46:53 -895.273990 0.0018 MDMin: 159 11:46:54 -895.273990 0.0016 MDMin: 160 11:46:54 -895.273990 0.0034 MDMin: 161 11:46:55 -895.273990 0.0015 MDMin: 162 11:46:55 -895.273990 0.0014 MDMin: 163 11:46:56 -895.273990 0.0036 MDMin: 164 11:46:57 -895.273990 0.0031 MDMin: 165 11:46:57 -895.273991 0.0022 MDMin: 166 11:46:57 -895.273991 0.0020 MDMin: 167 11:46:58 -895.273991 0.0015 MDMin: 168 11:46:59 -895.273991 0.0010 Optimization terminated successfully. Current function value: 895.268210 Iterations: 16 Function evaluations: 32 Formation Energy: 1.1890776141011656 Migration Energy: 0.9777349848317272 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:47:01 -1753.448011 1.3837 MDMin: 1 11:47:02 -1753.597701 1.0824 MDMin: 2 11:47:03 -1753.832172 0.3757 MDMin: 3 11:47:04 -1753.929220 0.1268 MDMin: 4 11:47:05 -1753.953132 0.1573 MDMin: 5 11:47:06 -1753.961712 0.0648 MDMin: 6 11:47:06 -1753.968431 0.0778 MDMin: 7 11:47:07 -1753.973867 0.1065 MDMin: 8 11:47:08 -1753.976480 0.0756 MDMin: 9 11:47:08 -1753.977762 0.0322 MDMin: 10 11:47:09 -1753.979716 0.0329 MDMin: 11 11:47:09 -1753.982052 0.0451 MDMin: 12 11:47:09 -1753.983997 0.0889 MDMin: 13 11:47:10 -1753.984629 0.0368 MDMin: 14 11:47:11 -1753.985402 0.0255 MDMin: 15 11:47:11 -1753.986466 0.0316 MDMin: 16 11:47:12 -1753.987645 0.0596 MDMin: 17 11:47:12 -1753.988440 0.0714 MDMin: 18 11:47:13 -1753.988864 0.0190 MDMin: 19 11:47:13 -1753.989482 0.0151 MDMin: 20 11:47:14 -1753.990312 0.0236 MDMin: 21 11:47:15 -1753.991219 0.0480 MDMin: 22 11:47:15 -1753.991789 0.0755 MDMin: 23 11:47:16 -1753.992010 0.0113 MDMin: 24 11:47:17 -1753.992432 0.0102 MDMin: 25 11:47:18 -1753.993006 0.0108 MDMin: 26 11:47:19 -1753.993674 0.0175 MDMin: 27 11:47:20 -1753.994275 0.0577 MDMin: 28 11:47:21 -1753.994509 0.0373 MDMin: 29 11:47:22 -1753.994582 0.0161 MDMin: 30 11:47:23 -1753.994773 0.0102 MDMin: 31 11:47:23 -1753.995025 0.0111 MDMin: 32 11:47:24 -1753.995312 0.0197 MDMin: 33 11:47:25 -1753.995543 0.0294 MDMin: 34 11:47:27 -1753.995648 0.0108 MDMin: 35 11:47:28 -1753.995778 0.0076 MDMin: 36 11:47:29 -1753.995947 0.0108 MDMin: 37 11:47:30 -1753.996120 0.0202 MDMin: 38 11:47:31 -1753.996264 0.0296 MDMin: 39 11:47:32 -1753.996331 0.0061 MDMin: 40 11:47:32 -1753.996427 0.0057 MDMin: 41 11:47:33 -1753.996550 0.0074 MDMin: 42 11:47:34 -1753.996685 0.0155 MDMin: 43 11:47:35 -1753.996802 0.0244 MDMin: 44 11:47:36 -1753.996846 0.0050 MDMin: 45 11:47:36 -1753.996908 0.0060 MDMin: 46 11:47:37 -1753.996983 0.0085 MDMin: 47 11:47:38 -1753.997069 0.0163 MDMin: 48 11:47:39 -1753.997111 0.0131 MDMin: 49 11:47:40 -1753.997137 0.0039 MDMin: 50 11:47:41 -1753.997181 0.0053 MDMin: 51 11:47:41 -1753.997236 0.0048 MDMin: 52 11:47:42 -1753.997311 0.0075 MDMin: 53 11:47:42 -1753.997362 0.0169 MDMin: 54 11:47:43 -1753.997383 0.0044 MDMin: 55 11:47:44 -1753.997414 0.0035 MDMin: 56 11:47:45 -1753.997451 0.0048 MDMin: 57 11:47:45 -1753.997492 0.0048 MDMin: 58 11:47:46 -1753.997531 0.0097 MDMin: 59 11:47:47 -1753.997542 0.0046 MDMin: 60 11:47:48 -1753.997559 0.0037 MDMin: 61 11:47:49 -1753.997583 0.0050 MDMin: 62 11:47:49 -1753.997601 0.0074 MDMin: 63 11:47:50 -1753.997615 0.0041 MDMin: 64 11:47:51 -1753.997626 0.0040 MDMin: 65 11:47:52 -1753.997639 0.0037 MDMin: 66 11:47:52 -1753.997658 0.0041 MDMin: 67 11:47:53 -1753.997673 0.0052 MDMin: 68 11:47:53 -1753.997686 0.0036 MDMin: 69 11:47:54 -1753.997694 0.0039 MDMin: 70 11:47:54 -1753.997703 0.0034 MDMin: 71 11:47:55 -1753.997716 0.0039 MDMin: 72 11:47:56 -1753.997725 0.0055 MDMin: 73 11:47:57 -1753.997733 0.0036 MDMin: 74 11:47:58 -1753.997738 0.0036 MDMin: 75 11:47:59 -1753.997744 0.0032 MDMin: 76 11:47:59 -1753.997753 0.0036 MDMin: 77 11:48:00 -1753.997759 0.0034 MDMin: 78 11:48:01 -1753.997767 0.0028 MDMin: 79 11:48:01 -1753.997771 0.0037 MDMin: 80 11:48:02 -1753.997777 0.0030 MDMin: 81 11:48:03 -1753.997782 0.0035 MDMin: 82 11:48:03 -1753.997787 0.0032 MDMin: 83 11:48:04 -1753.997793 0.0023 MDMin: 84 11:48:05 -1753.997795 0.0036 MDMin: 85 11:48:05 -1753.997800 0.0026 MDMin: 86 11:48:05 -1753.997802 0.0033 MDMin: 87 11:48:06 -1753.997805 0.0029 MDMin: 88 11:48:06 -1753.997809 0.0032 MDMin: 89 11:48:07 -1753.997811 0.0030 MDMin: 90 11:48:08 -1753.997815 0.0022 MDMin: 91 11:48:09 -1753.997816 0.0035 MDMin: 92 11:48:10 -1753.997820 0.0027 MDMin: 93 11:48:10 -1753.997822 0.0032 MDMin: 94 11:48:10 -1753.997824 0.0028 MDMin: 95 11:48:10 -1753.997827 0.0020 MDMin: 96 11:48:11 -1753.997828 0.0035 MDMin: 97 11:48:12 -1753.997832 0.0026 MDMin: 98 11:48:12 -1753.997833 0.0030 MDMin: 99 11:48:13 -1753.997834 0.0027 MDMin: 100 11:48:14 -1753.997836 0.0031 MDMin: 101 11:48:15 -1753.997837 0.0029 MDMin: 102 11:48:15 -1753.997840 0.0020 MDMin: 103 11:48:16 -1753.997841 0.0035 MDMin: 104 11:48:16 -1753.997843 0.0026 MDMin: 105 11:48:17 -1753.997845 0.0020 MDMin: 106 11:48:18 -1753.997845 0.0034 MDMin: 107 11:48:19 -1753.997847 0.0025 MDMin: 108 11:48:19 -1753.997848 0.0030 MDMin: 109 11:48:20 -1753.997849 0.0025 MDMin: 110 11:48:21 -1753.997850 0.0019 MDMin: 111 11:48:21 -1753.997850 0.0034 MDMin: 112 11:48:22 -1753.997852 0.0024 MDMin: 113 11:48:23 -1753.997853 0.0029 MDMin: 114 11:48:24 -1753.997854 0.0025 MDMin: 115 11:48:25 -1753.997855 0.0019 MDMin: 116 11:48:25 -1753.997855 0.0034 MDMin: 117 11:48:26 -1753.997856 0.0023 MDMin: 118 11:48:27 -1753.997857 0.0018 MDMin: 119 11:48:27 -1753.997857 0.0035 MDMin: 120 11:48:28 -1753.997859 0.0021 MDMin: 121 11:48:29 -1753.997859 0.0029 MDMin: 122 11:48:29 -1753.997859 0.0023 MDMin: 123 11:48:30 -1753.997860 0.0019 MDMin: 124 11:48:30 -1753.997860 0.0034 MDMin: 125 11:48:30 -1753.997861 0.0020 MDMin: 126 11:48:30 -1753.997861 0.0029 MDMin: 127 11:48:30 -1753.997862 0.0022 MDMin: 128 11:48:31 -1753.997862 0.0018 MDMin: 129 11:48:31 -1753.997862 0.0034 MDMin: 130 11:48:32 -1753.997863 0.0019 MDMin: 131 11:48:32 -1753.997863 0.0017 MDMin: 132 11:48:32 -1753.997863 0.0035 MDMin: 133 11:48:32 -1753.997864 0.0018 MDMin: 134 11:48:33 -1753.997864 0.0029 MDMin: 135 11:48:33 -1753.997865 0.0020 MDMin: 136 11:48:34 -1753.997865 0.0018 MDMin: 137 11:48:34 -1753.997865 0.0034 MDMin: 138 11:48:35 -1753.997866 0.0018 MDMin: 139 11:48:36 -1753.997866 0.0016 MDMin: 140 11:48:36 -1753.997865 0.0036 MDMin: 141 11:48:37 -1753.997866 0.0028 MDMin: 142 11:48:37 -1753.997867 0.0026 MDMin: 143 11:48:38 -1753.997867 0.0023 MDMin: 144 11:48:38 -1753.997867 0.0018 MDMin: 145 11:48:39 -1753.997867 0.0011 MDMin: 146 11:48:40 -1753.997867 0.0042 MDMin: 147 11:48:40 -1753.997868 0.0031 MDMin: 148 11:48:41 -1753.997869 0.0025 MDMin: 149 11:48:42 -1753.997869 0.0022 MDMin: 150 11:48:43 -1753.997869 0.0017 MDMin: 151 11:48:43 -1753.997869 0.0011 MDMin: 152 11:48:44 -1753.997869 0.0042 MDMin: 153 11:48:45 -1753.997870 0.0033 MDMin: 154 11:48:46 -1753.997871 0.0023 MDMin: 155 11:48:46 -1753.997871 0.0021 MDMin: 156 11:48:47 -1753.997871 0.0016 MDMin: 157 11:48:48 -1753.997871 0.0010 MDMin: 158 11:48:49 -1753.997870 0.0043 MDMin: 159 11:48:50 -1753.997871 0.0035 MDMin: 160 11:48:50 -1753.997872 0.0022 MDMin: 161 11:48:51 -1753.997872 0.0020 MDMin: 162 11:48:51 -1753.997873 0.0015 MDMin: 163 11:48:52 -1753.997872 0.0010 Optimization terminated successfully. Current function value: 1753.992093 Iterations: 15 Function evaluations: 30 Formation Energy: 1.18862218917684 Migration Energy: 0.9764468637663413 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:48:53 -3034.493316 1.3818 MDMin: 1 11:48:53 -3034.642739 1.0809 MDMin: 2 11:48:54 -3034.876817 0.3750 MDMin: 3 11:48:54 -3034.973749 0.1266 MDMin: 4 11:48:55 -3034.997632 0.1572 MDMin: 5 11:48:55 -3035.006183 0.0648 MDMin: 6 11:48:56 -3035.012901 0.0773 MDMin: 7 11:48:57 -3035.018346 0.1064 MDMin: 8 11:48:58 -3035.020955 0.0751 MDMin: 9 11:48:59 -3035.022217 0.0318 MDMin: 10 11:48:59 -3035.024152 0.0325 MDMin: 11 11:49:00 -3035.026456 0.0447 MDMin: 12 11:49:01 -3035.028355 0.0886 MDMin: 13 11:49:01 -3035.028951 0.0352 MDMin: 14 11:49:02 -3035.029708 0.0250 MDMin: 15 11:49:03 -3035.030739 0.0319 MDMin: 16 11:49:04 -3035.031858 0.0604 MDMin: 17 11:49:05 -3035.032584 0.0686 MDMin: 18 11:49:06 -3035.032977 0.0171 MDMin: 19 11:49:06 -3035.033569 0.0139 MDMin: 20 11:49:07 -3035.034366 0.0215 MDMin: 21 11:49:08 -3035.035244 0.0446 MDMin: 22 11:49:09 -3035.035821 0.0770 MDMin: 23 11:49:09 -3035.036027 0.0112 MDMin: 24 11:49:10 -3035.036431 0.0099 MDMin: 25 11:49:10 -3035.036979 0.0105 MDMin: 26 11:49:11 -3035.037616 0.0213 MDMin: 27 11:49:11 -3035.038165 0.0619 MDMin: 28 11:49:12 -3035.038360 0.0206 MDMin: 29 11:49:12 -3035.038511 0.0076 MDMin: 30 11:49:13 -3035.038760 0.0067 MDMin: 31 11:49:14 -3035.039096 0.0070 MDMin: 32 11:49:14 -3035.039485 0.0158 MDMin: 33 11:49:15 -3035.039816 0.0484 MDMin: 34 11:49:16 -3035.039919 0.0111 MDMin: 35 11:49:16 -3035.040038 0.0070 MDMin: 36 11:49:17 -3035.040212 0.0078 MDMin: 37 11:49:18 -3035.040424 0.0150 MDMin: 38 11:49:18 -3035.040612 0.0289 MDMin: 39 11:49:19 -3035.040717 0.0183 MDMin: 40 11:49:19 -3035.040796 0.0045 MDMin: 41 11:49:20 -3035.040913 0.0046 MDMin: 42 11:49:21 -3035.041058 0.0089 MDMin: 43 11:49:22 -3035.041211 0.0240 MDMin: 44 11:49:23 -3035.041299 0.0253 MDMin: 45 11:49:24 -3035.041333 0.0051 MDMin: 46 11:49:25 -3035.041408 0.0054 MDMin: 47 11:49:25 -3035.041501 0.0080 MDMin: 48 11:49:25 -3035.041614 0.0172 MDMin: 49 11:49:26 -3035.041677 0.0179 MDMin: 50 11:49:27 -3035.041709 0.0036 MDMin: 51 11:49:27 -3035.041765 0.0051 MDMin: 52 11:49:28 -3035.041844 0.0046 MDMin: 53 11:49:29 -3035.041948 0.0053 MDMin: 54 11:49:30 -3035.042045 0.0155 MDMin: 55 11:49:30 -3035.042105 0.0188 MDMin: 56 11:49:31 -3035.042116 0.0099 MDMin: 57 11:49:32 -3035.042151 0.0060 MDMin: 58 11:49:32 -3035.042186 0.0051 MDMin: 59 11:49:33 -3035.042224 0.0056 MDMin: 60 11:49:34 -3035.042268 0.0075 MDMin: 61 11:49:34 -3035.042301 0.0069 MDMin: 62 11:49:35 -3035.042329 0.0043 MDMin: 63 11:49:36 -3035.042358 0.0042 MDMin: 64 11:49:36 -3035.042389 0.0057 MDMin: 65 11:49:37 -3035.042422 0.0090 MDMin: 66 11:49:37 -3035.042442 0.0082 MDMin: 67 11:49:38 -3035.042461 0.0045 MDMin: 68 11:49:39 -3035.042482 0.0040 MDMin: 69 11:49:39 -3035.042508 0.0053 MDMin: 70 11:49:40 -3035.042535 0.0070 MDMin: 71 11:49:41 -3035.042553 0.0056 MDMin: 72 11:49:41 -3035.042570 0.0031 MDMin: 73 11:49:42 -3035.042588 0.0040 MDMin: 74 11:49:43 -3035.042611 0.0046 MDMin: 75 11:49:44 -3035.042633 0.0066 MDMin: 76 11:49:44 -3035.042648 0.0046 MDMin: 77 11:49:45 -3035.042662 0.0035 MDMin: 78 11:49:46 -3035.042676 0.0035 MDMin: 79 11:49:46 -3035.042695 0.0043 MDMin: 80 11:49:47 -3035.042709 0.0055 MDMin: 81 11:49:47 -3035.042722 0.0039 MDMin: 82 11:49:48 -3035.042732 0.0037 MDMin: 83 11:49:49 -3035.042744 0.0032 MDMin: 84 11:49:50 -3035.042759 0.0036 MDMin: 85 11:49:50 -3035.042770 0.0046 MDMin: 86 11:49:51 -3035.042780 0.0031 MDMin: 87 11:49:51 -3035.042789 0.0037 MDMin: 88 11:49:52 -3035.042799 0.0031 MDMin: 89 11:49:53 -3035.042811 0.0036 MDMin: 90 11:49:53 -3035.042820 0.0033 MDMin: 91 11:49:54 -3035.042830 0.0040 MDMin: 92 11:49:54 -3035.042836 0.0037 MDMin: 93 11:49:55 -3035.042842 0.0029 MDMin: 94 11:49:56 -3035.042849 0.0034 MDMin: 95 11:49:56 -3035.042855 0.0030 MDMin: 96 11:49:57 -3035.042863 0.0028 MDMin: 97 11:49:58 -3035.042868 0.0036 MDMin: 98 11:49:59 -3035.042875 0.0028 MDMin: 99 11:49:59 -3035.042880 0.0033 MDMin: 100 11:50:00 -3035.042885 0.0030 MDMin: 101 11:50:00 -3035.042892 0.0021 MDMin: 102 11:50:01 -3035.042896 0.0036 MDMin: 103 11:50:02 -3035.042902 0.0027 MDMin: 104 11:50:02 -3035.042906 0.0032 MDMin: 105 11:50:03 -3035.042909 0.0029 MDMin: 106 11:50:03 -3035.042915 0.0019 MDMin: 107 11:50:04 -3035.042919 0.0036 MDMin: 108 11:50:04 -3035.042925 0.0028 MDMin: 109 11:50:04 -3035.042929 0.0031 MDMin: 110 11:50:05 -3035.042931 0.0029 MDMin: 111 11:50:06 -3035.042935 0.0019 MDMin: 112 11:50:07 -3035.042938 0.0036 MDMin: 113 11:50:07 -3035.042943 0.0028 MDMin: 114 11:50:07 -3035.042946 0.0021 MDMin: 115 11:50:07 -3035.042947 0.0034 MDMin: 116 11:50:08 -3035.042950 0.0026 MDMin: 117 11:50:08 -3035.042953 0.0018 MDMin: 118 11:50:09 -3035.042955 0.0035 MDMin: 119 11:50:09 -3035.042958 0.0025 MDMin: 120 11:50:10 -3035.042960 0.0020 MDMin: 121 11:50:11 -3035.042961 0.0034 MDMin: 122 11:50:11 -3035.042963 0.0025 MDMin: 123 11:50:12 -3035.042965 0.0018 MDMin: 124 11:50:13 -3035.042966 0.0035 MDMin: 125 11:50:13 -3035.042969 0.0025 MDMin: 126 11:50:13 -3035.042971 0.0030 MDMin: 127 11:50:13 -3035.042972 0.0026 MDMin: 128 11:50:13 -3035.042974 0.0018 MDMin: 129 11:50:14 -3035.042975 0.0036 MDMin: 130 11:50:14 -3035.042977 0.0027 MDMin: 131 11:50:14 -3035.042979 0.0019 MDMin: 132 11:50:14 -3035.042980 0.0034 MDMin: 133 11:50:15 -3035.042982 0.0024 MDMin: 134 11:50:15 -3035.042983 0.0018 MDMin: 135 11:50:16 -3035.042984 0.0034 MDMin: 136 11:50:16 -3035.042985 0.0024 MDMin: 137 11:50:17 -3035.042986 0.0018 MDMin: 138 11:50:18 -3035.042987 0.0036 MDMin: 139 11:50:18 -3035.042988 0.0024 MDMin: 140 11:50:18 -3035.042989 0.0018 MDMin: 141 11:50:19 -3035.042990 0.0013 MDMin: 142 11:50:19 -3035.042990 0.0040 MDMin: 143 11:50:20 -3035.042992 0.0018 MDMin: 144 11:50:20 -3035.042992 0.0031 MDMin: 145 11:50:21 -3035.042993 0.0022 MDMin: 146 11:50:21 -3035.042994 0.0016 MDMin: 147 11:50:22 -3035.042994 0.0037 MDMin: 148 11:50:23 -3035.042995 0.0022 MDMin: 149 11:50:23 -3035.042996 0.0017 MDMin: 150 11:50:23 -3035.042996 0.0036 MDMin: 151 11:50:24 -3035.042998 0.0022 MDMin: 152 11:50:24 -3035.042998 0.0017 MDMin: 153 11:50:25 -3035.042998 0.0036 MDMin: 154 11:50:25 -3035.042999 0.0021 MDMin: 155 11:50:26 -3035.043000 0.0017 MDMin: 156 11:50:26 -3035.043000 0.0012 MDMin: 157 11:50:27 -3035.042999 0.0042 MDMin: 158 11:50:27 -3035.043002 0.0025 MDMin: 159 11:50:28 -3035.043001 0.0032 MDMin: 160 11:50:28 -3035.043002 0.0023 MDMin: 161 11:50:29 -3035.043003 0.0015 MDMin: 162 11:50:30 -3035.043003 0.0010 Optimization terminated successfully. Current function value: 3035.037221 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1884424898803445 Migration Energy: 0.976001545332565 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9777349848317272, 1.1890776141011656] [5, 0.9764468637663413, 1.18862218917684] [6, 0.976001545332565, 1.1884424898803445] [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: [0.9777349848317272, 0.9764468637663413] Fitting Results: (array([0.97509539, 0.16893391]), 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: [0.9764468637663413, 0.976001545332565] Fitting Results: (array([0.97538984, 0.13212745]), 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: [0.9777349848317272, 0.9764468637663413, 0.976001545332565] Fitting Results: (array([0.9752249, 0.1595741]), array([4.69916074e-09]), 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: [1.1890776141011656, 1.18862218917684] Fitting Results: (array([1.18814437, 0.05972786]), 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: [1.18862218917684, 1.1884424898803445] Fitting Results: (array([1.18819565, 0.05331737]), 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: [1.1890776141011656, 1.18862218917684, 1.1884424898803445] Fitting Results: (array([1.18816692, 0.05809769]), array([1.42545642e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9753898441872679, 0.00016494860043680948] Vacancy Formation Energy: [1.1881956501873563, 2.8728665770971773e-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" 0.9753898441872679 "source-unit" "eV" "source-std-uncert-value" 0.00016494860043680948 } "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" 3.615000084042549 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000084042549 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000084042549 "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" 1.1881956501873563 "source-unit" "eV" "source-std-uncert-value" 2.8728665770971773e-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" 3.615000084042549 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000084042549 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000084042549 "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" -14.077412119864043 "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" 3.615000084042549 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000084042549 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000084042549 "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" ] } } ]