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_Ackland_Tichy_Cu__MO_179025990738_004 fcc [3.61500008404] 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 18:58:56 -894.726061 1.3824 MDMin: 1 18:58:56 -894.875503 1.0819 MDMin: 2 18:58:56 -895.109857 0.3764 MDMin: 3 18:58:56 -895.207002 0.1271 MDMin: 4 18:58:56 -895.230994 0.1579 MDMin: 5 18:58:56 -895.239575 0.0651 MDMin: 6 18:58:56 -895.246396 0.0774 MDMin: 7 18:58:56 -895.252059 0.1064 MDMin: 8 18:58:57 -895.254926 0.0813 MDMin: 9 18:58:57 -895.256282 0.0326 MDMin: 10 18:58:57 -895.258358 0.0333 MDMin: 11 18:58:57 -895.260842 0.0458 MDMin: 12 18:58:57 -895.262923 0.0911 MDMin: 13 18:58:57 -895.263615 0.0379 MDMin: 14 18:58:57 -895.264357 0.0257 MDMin: 15 18:58:57 -895.265442 0.0310 MDMin: 16 18:58:57 -895.266632 0.0583 MDMin: 17 18:58:57 -895.267458 0.0682 MDMin: 18 18:58:57 -895.267845 0.0168 MDMin: 19 18:58:58 -895.268428 0.0169 MDMin: 20 18:58:58 -895.269149 0.0193 MDMin: 21 18:58:58 -895.270009 0.0407 MDMin: 22 18:58:58 -895.270570 0.0722 MDMin: 23 18:58:58 -895.270715 0.0168 MDMin: 24 18:58:58 -895.271049 0.0151 MDMin: 25 18:58:58 -895.271438 0.0223 MDMin: 26 18:58:58 -895.271748 0.0347 MDMin: 27 18:58:58 -895.271943 0.0232 MDMin: 28 18:58:59 -895.272091 0.0087 MDMin: 29 18:58:59 -895.272289 0.0094 MDMin: 30 18:58:59 -895.272525 0.0137 MDMin: 31 18:58:59 -895.272740 0.0258 MDMin: 32 18:58:59 -895.272831 0.0148 MDMin: 33 18:58:59 -895.272903 0.0063 MDMin: 34 18:58:59 -895.273010 0.0056 MDMin: 35 18:58:59 -895.273143 0.0086 MDMin: 36 18:58:59 -895.273252 0.0215 MDMin: 37 18:58:59 -895.273310 0.0176 MDMin: 38 18:58:59 -895.273335 0.0053 MDMin: 39 18:59:00 -895.273390 0.0047 MDMin: 40 18:59:00 -895.273463 0.0057 MDMin: 41 18:59:00 -895.273535 0.0135 MDMin: 42 18:59:00 -895.273571 0.0170 MDMin: 43 18:59:00 -895.273584 0.0052 MDMin: 44 18:59:00 -895.273615 0.0046 MDMin: 45 18:59:00 -895.273650 0.0065 MDMin: 46 18:59:00 -895.273676 0.0090 MDMin: 47 18:59:01 -895.273697 0.0058 MDMin: 48 18:59:01 -895.273716 0.0033 MDMin: 49 18:59:01 -895.273736 0.0052 MDMin: 50 18:59:01 -895.273756 0.0048 MDMin: 51 18:59:01 -895.273779 0.0065 MDMin: 52 18:59:01 -895.273791 0.0048 MDMin: 53 18:59:01 -895.273800 0.0036 MDMin: 54 18:59:01 -895.273816 0.0027 MDMin: 55 18:59:01 -895.273828 0.0047 MDMin: 56 18:59:01 -895.273842 0.0039 MDMin: 57 18:59:01 -895.273851 0.0029 MDMin: 58 18:59:01 -895.273856 0.0042 MDMin: 59 18:59:02 -895.273865 0.0035 MDMin: 60 18:59:02 -895.273874 0.0041 MDMin: 61 18:59:02 -895.273879 0.0032 MDMin: 62 18:59:02 -895.273884 0.0027 MDMin: 63 18:59:02 -895.273887 0.0039 MDMin: 64 18:59:02 -895.273894 0.0033 MDMin: 65 18:59:02 -895.273900 0.0036 MDMin: 66 18:59:02 -895.273904 0.0031 MDMin: 67 18:59:02 -895.273908 0.0034 MDMin: 68 18:59:02 -895.273911 0.0032 MDMin: 69 18:59:03 -895.273916 0.0034 MDMin: 70 18:59:03 -895.273919 0.0032 MDMin: 71 18:59:03 -895.273923 0.0024 MDMin: 72 18:59:03 -895.273925 0.0036 MDMin: 73 18:59:03 -895.273929 0.0028 MDMin: 74 18:59:03 -895.273931 0.0032 MDMin: 75 18:59:03 -895.273933 0.0029 MDMin: 76 18:59:03 -895.273935 0.0032 MDMin: 77 18:59:03 -895.273937 0.0029 MDMin: 78 18:59:04 -895.273940 0.0030 MDMin: 79 18:59:04 -895.273941 0.0029 MDMin: 80 18:59:04 -895.273943 0.0022 MDMin: 81 18:59:04 -895.273944 0.0035 MDMin: 82 18:59:04 -895.273947 0.0026 MDMin: 83 18:59:04 -895.273948 0.0030 MDMin: 84 18:59:04 -895.273950 0.0026 MDMin: 85 18:59:04 -895.273951 0.0029 MDMin: 86 18:59:05 -895.273952 0.0027 MDMin: 87 18:59:05 -895.273953 0.0021 MDMin: 88 18:59:05 -895.273954 0.0034 MDMin: 89 18:59:05 -895.273956 0.0025 MDMin: 90 18:59:05 -895.273956 0.0031 MDMin: 91 18:59:05 -895.273958 0.0024 MDMin: 92 18:59:05 -895.273960 0.0016 MDMin: 93 18:59:05 -895.273960 0.0039 MDMin: 94 18:59:05 -895.273962 0.0027 MDMin: 95 18:59:05 -895.273963 0.0028 MDMin: 96 18:59:06 -895.273964 0.0025 MDMin: 97 18:59:06 -895.273965 0.0018 MDMin: 98 18:59:06 -895.273966 0.0037 MDMin: 99 18:59:06 -895.273967 0.0029 MDMin: 100 18:59:06 -895.273968 0.0026 MDMin: 101 18:59:06 -895.273968 0.0024 MDMin: 102 18:59:06 -895.273969 0.0019 MDMin: 103 18:59:06 -895.273969 0.0035 MDMin: 104 18:59:06 -895.273970 0.0016 MDMin: 105 18:59:06 -895.273970 0.0032 MDMin: 106 18:59:06 -895.273971 0.0019 MDMin: 107 18:59:06 -895.273971 0.0017 MDMin: 108 18:59:07 -895.273971 0.0033 MDMin: 109 18:59:07 -895.273972 0.0017 MDMin: 110 18:59:07 -895.273972 0.0030 MDMin: 111 18:59:07 -895.273973 0.0019 MDMin: 112 18:59:07 -895.273973 0.0018 MDMin: 113 18:59:07 -895.273973 0.0033 MDMin: 114 18:59:07 -895.273974 0.0017 MDMin: 115 18:59:08 -895.273974 0.0030 MDMin: 116 18:59:08 -895.273974 0.0019 MDMin: 117 18:59:08 -895.273974 0.0018 MDMin: 118 18:59:08 -895.273974 0.0032 MDMin: 119 18:59:08 -895.273975 0.0017 MDMin: 120 18:59:08 -895.273975 0.0030 MDMin: 121 18:59:08 -895.273975 0.0019 MDMin: 122 18:59:08 -895.273975 0.0018 MDMin: 123 18:59:08 -895.273976 0.0032 MDMin: 124 18:59:09 -895.273976 0.0017 MDMin: 125 18:59:09 -895.273976 0.0016 MDMin: 126 18:59:09 -895.273976 0.0035 MDMin: 127 18:59:09 -895.273977 0.0029 MDMin: 128 18:59:09 -895.273977 0.0023 MDMin: 129 18:59:09 -895.273977 0.0022 MDMin: 130 18:59:09 -895.273978 0.0017 MDMin: 131 18:59:09 -895.273978 0.0011 MDMin: 132 18:59:09 -895.273977 0.0043 MDMin: 133 18:59:10 -895.273978 0.0035 MDMin: 134 18:59:10 -895.273980 0.0021 MDMin: 135 18:59:10 -895.273980 0.0019 MDMin: 136 18:59:10 -895.273980 0.0031 MDMin: 137 18:59:10 -895.273981 0.0017 MDMin: 138 18:59:10 -895.273981 0.0029 MDMin: 139 18:59:10 -895.273981 0.0019 MDMin: 140 18:59:10 -895.273981 0.0018 MDMin: 141 18:59:10 -895.273981 0.0014 MDMin: 142 18:59:10 -895.273981 0.0039 MDMin: 143 18:59:11 -895.273981 0.0035 MDMin: 144 18:59:11 -895.273983 0.0020 MDMin: 145 18:59:11 -895.273983 0.0018 MDMin: 146 18:59:11 -895.273983 0.0014 MDMin: 147 18:59:11 -895.273982 0.0039 MDMin: 148 18:59:11 -895.273983 0.0035 MDMin: 149 18:59:11 -895.273984 0.0020 MDMin: 150 18:59:11 -895.273984 0.0018 MDMin: 151 18:59:11 -895.273984 0.0014 MDMin: 152 18:59:11 -895.273984 0.0039 MDMin: 153 18:59:11 -895.273984 0.0035 MDMin: 154 18:59:12 -895.273986 0.0019 MDMin: 155 18:59:12 -895.273986 0.0018 MDMin: 156 18:59:12 -895.273986 0.0014 MDMin: 157 18:59:12 -895.273985 0.0040 MDMin: 158 18:59:12 -895.273986 0.0035 MDMin: 159 18:59:12 -895.273987 0.0019 MDMin: 160 18:59:12 -895.273987 0.0018 MDMin: 161 18:59:13 -895.273987 0.0014 MDMin: 162 18:59:13 -895.273987 0.0040 MDMin: 163 18:59:13 -895.273987 0.0035 MDMin: 164 18:59:13 -895.273988 0.0019 MDMin: 165 18:59:13 -895.273989 0.0018 MDMin: 166 18:59:13 -895.273989 0.0014 MDMin: 167 18:59:13 -895.273988 0.0040 MDMin: 168 18:59:13 -895.273989 0.0035 MDMin: 169 18:59:13 -895.273990 0.0019 MDMin: 170 18:59:14 -895.273990 0.0018 MDMin: 171 18:59:14 -895.273990 0.0014 MDMin: 172 18:59:14 -895.273989 0.0009 Optimization terminated successfully. Current function value: 895.268209 Iterations: 15 Function evaluations: 30 Formation Energy: 1.18907429574 Migration Energy: 0.977739844664 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 18:59:16 -1753.448172 1.3832 MDMin: 1 18:59:16 -1753.597795 1.0820 MDMin: 2 18:59:16 -1753.832189 0.3756 MDMin: 3 18:59:16 -1753.929209 0.1269 MDMin: 4 18:59:16 -1753.953139 0.1574 MDMin: 5 18:59:17 -1753.961703 0.0649 MDMin: 6 18:59:17 -1753.968422 0.0777 MDMin: 7 18:59:17 -1753.973860 0.1065 MDMin: 8 18:59:17 -1753.976474 0.0756 MDMin: 9 18:59:17 -1753.977755 0.0322 MDMin: 10 18:59:17 -1753.979709 0.0329 MDMin: 11 18:59:18 -1753.982045 0.0450 MDMin: 12 18:59:18 -1753.984003 0.0888 MDMin: 13 18:59:18 -1753.984663 0.0370 MDMin: 14 18:59:18 -1753.985384 0.0255 MDMin: 15 18:59:18 -1753.986448 0.0315 MDMin: 16 18:59:18 -1753.987631 0.0593 MDMin: 17 18:59:19 -1753.988486 0.0715 MDMin: 18 18:59:19 -1753.988907 0.0193 MDMin: 19 18:59:19 -1753.989515 0.0164 MDMin: 20 18:59:19 -1753.990278 0.0238 MDMin: 21 18:59:19 -1753.991187 0.0480 MDMin: 22 18:59:19 -1753.991803 0.0742 MDMin: 23 18:59:20 -1753.992025 0.0109 MDMin: 24 18:59:20 -1753.992444 0.0097 MDMin: 25 18:59:20 -1753.993012 0.0117 MDMin: 26 18:59:20 -1753.993633 0.0167 MDMin: 27 18:59:20 -1753.994317 0.0610 MDMin: 28 18:59:21 -1753.994577 0.0563 MDMin: 29 18:59:21 -1753.994630 0.0314 MDMin: 30 18:59:21 -1753.994801 0.0165 MDMin: 31 18:59:21 -1753.994998 0.0141 MDMin: 32 18:59:21 -1753.995231 0.0197 MDMin: 33 18:59:21 -1753.995445 0.0279 MDMin: 34 18:59:22 -1753.995573 0.0202 MDMin: 35 18:59:22 -1753.995687 0.0095 MDMin: 36 18:59:22 -1753.995833 0.0099 MDMin: 37 18:59:22 -1753.996007 0.0144 MDMin: 38 18:59:22 -1753.996149 0.0225 MDMin: 39 18:59:23 -1753.996243 0.0130 MDMin: 40 18:59:23 -1753.996326 0.0071 MDMin: 41 18:59:23 -1753.996434 0.0071 MDMin: 42 18:59:23 -1753.996561 0.0114 MDMin: 43 18:59:23 -1753.996663 0.0176 MDMin: 44 18:59:23 -1753.996727 0.0096 MDMin: 45 18:59:24 -1753.996786 0.0052 MDMin: 46 18:59:24 -1753.996865 0.0058 MDMin: 47 18:59:24 -1753.996952 0.0088 MDMin: 48 18:59:24 -1753.997029 0.0144 MDMin: 49 18:59:24 -1753.997076 0.0076 MDMin: 50 18:59:25 -1753.997118 0.0040 MDMin: 51 18:59:25 -1753.997170 0.0055 MDMin: 52 18:59:25 -1753.997229 0.0056 MDMin: 53 18:59:25 -1753.997294 0.0091 MDMin: 54 18:59:25 -1753.997331 0.0071 MDMin: 55 18:59:26 -1753.997355 0.0036 MDMin: 56 18:59:26 -1753.997389 0.0048 MDMin: 57 18:59:26 -1753.997425 0.0044 MDMin: 58 18:59:26 -1753.997470 0.0095 MDMin: 59 18:59:26 -1753.997492 0.0087 MDMin: 60 18:59:26 -1753.997503 0.0031 MDMin: 61 18:59:26 -1753.997523 0.0045 MDMin: 62 18:59:27 -1753.997548 0.0040 MDMin: 63 18:59:27 -1753.997583 0.0047 MDMin: 64 18:59:27 -1753.997604 0.0095 MDMin: 65 18:59:27 -1753.997614 0.0036 MDMin: 66 18:59:27 -1753.997631 0.0028 MDMin: 67 18:59:28 -1753.997648 0.0044 MDMin: 68 18:59:28 -1753.997669 0.0041 MDMin: 69 18:59:28 -1753.997687 0.0056 MDMin: 70 18:59:28 -1753.997692 0.0040 MDMin: 71 18:59:29 -1753.997700 0.0033 MDMin: 72 18:59:29 -1753.997714 0.0039 MDMin: 73 18:59:29 -1753.997723 0.0039 MDMin: 74 18:59:29 -1753.997733 0.0035 MDMin: 75 18:59:30 -1753.997739 0.0023 MDMin: 76 18:59:30 -1753.997744 0.0039 MDMin: 77 18:59:30 -1753.997754 0.0033 MDMin: 78 18:59:31 -1753.997763 0.0038 MDMin: 79 18:59:31 -1753.997769 0.0031 MDMin: 80 18:59:31 -1753.997773 0.0026 MDMin: 81 18:59:31 -1753.997777 0.0036 MDMin: 82 18:59:31 -1753.997782 0.0030 MDMin: 83 18:59:32 -1753.997788 0.0034 MDMin: 84 18:59:32 -1753.997790 0.0030 MDMin: 85 18:59:33 -1753.997794 0.0023 MDMin: 86 18:59:33 -1753.997797 0.0036 MDMin: 87 18:59:33 -1753.997802 0.0029 MDMin: 88 18:59:34 -1753.997806 0.0021 MDMin: 89 18:59:34 -1753.997807 0.0036 MDMin: 90 18:59:34 -1753.997811 0.0027 MDMin: 91 18:59:35 -1753.997814 0.0033 MDMin: 92 18:59:35 -1753.997816 0.0029 MDMin: 93 18:59:36 -1753.997820 0.0020 MDMin: 94 18:59:36 -1753.997821 0.0036 MDMin: 95 18:59:36 -1753.997825 0.0027 MDMin: 96 18:59:37 -1753.997827 0.0031 MDMin: 97 18:59:37 -1753.997829 0.0028 MDMin: 98 18:59:37 -1753.997831 0.0020 MDMin: 99 18:59:38 -1753.997832 0.0036 MDMin: 100 18:59:38 -1753.997836 0.0027 MDMin: 101 18:59:39 -1753.997838 0.0021 MDMin: 102 18:59:39 -1753.997838 0.0034 MDMin: 103 18:59:39 -1753.997840 0.0024 MDMin: 104 18:59:40 -1753.997842 0.0030 MDMin: 105 18:59:40 -1753.997842 0.0026 MDMin: 106 18:59:41 -1753.997844 0.0019 MDMin: 107 18:59:41 -1753.997845 0.0035 MDMin: 108 18:59:41 -1753.997847 0.0026 MDMin: 109 18:59:42 -1753.997849 0.0019 MDMin: 110 18:59:42 -1753.997849 0.0034 MDMin: 111 18:59:42 -1753.997851 0.0024 MDMin: 112 18:59:43 -1753.997852 0.0018 MDMin: 113 18:59:43 -1753.997852 0.0035 MDMin: 114 18:59:43 -1753.997854 0.0023 MDMin: 115 18:59:44 -1753.997855 0.0029 MDMin: 116 18:59:44 -1753.997855 0.0024 MDMin: 117 18:59:45 -1753.997856 0.0019 MDMin: 118 18:59:45 -1753.997856 0.0035 MDMin: 119 18:59:45 -1753.997857 0.0022 MDMin: 120 18:59:46 -1753.997858 0.0018 MDMin: 121 18:59:46 -1753.997858 0.0035 MDMin: 122 18:59:46 -1753.997860 0.0021 MDMin: 123 18:59:47 -1753.997860 0.0017 MDMin: 124 18:59:47 -1753.997860 0.0035 MDMin: 125 18:59:47 -1753.997861 0.0020 MDMin: 126 18:59:48 -1753.997861 0.0029 MDMin: 127 18:59:48 -1753.997862 0.0022 MDMin: 128 18:59:48 -1753.997862 0.0018 MDMin: 129 18:59:48 -1753.997862 0.0034 MDMin: 130 18:59:49 -1753.997863 0.0019 MDMin: 131 18:59:49 -1753.997863 0.0016 MDMin: 132 18:59:49 -1753.997863 0.0035 MDMin: 133 18:59:49 -1753.997864 0.0018 MDMin: 134 18:59:50 -1753.997864 0.0016 MDMin: 135 18:59:50 -1753.997864 0.0036 MDMin: 136 18:59:50 -1753.997865 0.0018 MDMin: 137 18:59:50 -1753.997865 0.0015 MDMin: 138 18:59:50 -1753.997865 0.0036 MDMin: 139 18:59:50 -1753.997866 0.0017 MDMin: 140 18:59:51 -1753.997866 0.0031 MDMin: 141 18:59:51 -1753.997866 0.0019 MDMin: 142 18:59:51 -1753.997866 0.0017 MDMin: 143 18:59:51 -1753.997866 0.0013 MDMin: 144 18:59:52 -1753.997866 0.0041 MDMin: 145 18:59:52 -1753.997867 0.0030 MDMin: 146 18:59:52 -1753.997868 0.0025 MDMin: 147 18:59:52 -1753.997868 0.0023 MDMin: 148 18:59:52 -1753.997868 0.0017 MDMin: 149 18:59:53 -1753.997868 0.0011 MDMin: 150 18:59:53 -1753.997868 0.0007 Optimization terminated successfully. Current function value: 1753.992090 Iterations: 15 Function evaluations: 30 Formation Energy: 1.1886164673 Migration Energy: 0.976455883543 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:59:57 -3034.493028 1.3826 MDMin: 1 18:59:58 -3034.642578 1.0815 MDMin: 2 18:59:58 -3034.876811 0.3750 MDMin: 3 18:59:58 -3034.973732 0.1267 MDMin: 4 18:59:59 -3034.997630 0.1572 MDMin: 5 18:59:59 -3035.006160 0.0648 MDMin: 6 18:59:59 -3035.012880 0.0774 MDMin: 7 19:00:00 -3035.018326 0.1064 MDMin: 8 19:00:00 -3035.020935 0.0754 MDMin: 9 19:00:01 -3035.022197 0.0318 MDMin: 10 19:00:01 -3035.024133 0.0326 MDMin: 11 19:00:01 -3035.026439 0.0448 MDMin: 12 19:00:02 -3035.028351 0.0887 MDMin: 13 19:00:02 -3035.028976 0.0353 MDMin: 14 19:00:03 -3035.029729 0.0250 MDMin: 15 19:00:03 -3035.030749 0.0319 MDMin: 16 19:00:04 -3035.031794 0.0603 MDMin: 17 19:00:04 -3035.032579 0.0685 MDMin: 18 19:00:05 -3035.032972 0.0172 MDMin: 19 19:00:05 -3035.033563 0.0137 MDMin: 20 19:00:06 -3035.034358 0.0217 MDMin: 21 19:00:06 -3035.035238 0.0448 MDMin: 22 19:00:07 -3035.035854 0.0763 MDMin: 23 19:00:07 -3035.036056 0.0128 MDMin: 24 19:00:08 -3035.036423 0.0104 MDMin: 25 19:00:08 -3035.036970 0.0105 MDMin: 26 19:00:09 -3035.037614 0.0227 MDMin: 27 19:00:10 -3035.038201 0.0695 MDMin: 28 19:00:10 -3035.038378 0.0235 MDMin: 29 19:00:11 -3035.038523 0.0072 MDMin: 30 19:00:11 -3035.038765 0.0066 MDMin: 31 19:00:12 -3035.039092 0.0085 MDMin: 32 19:00:12 -3035.039450 0.0180 MDMin: 33 19:00:13 -3035.039792 0.0497 MDMin: 34 19:00:13 -3035.039878 0.0072 MDMin: 35 19:00:14 -3035.040016 0.0069 MDMin: 36 19:00:15 -3035.040206 0.0108 MDMin: 37 19:00:15 -3035.040412 0.0217 MDMin: 38 19:00:15 -3035.040534 0.0258 MDMin: 39 19:00:16 -3035.040592 0.0047 MDMin: 40 19:00:16 -3035.040706 0.0044 MDMin: 41 19:00:16 -3035.040865 0.0064 MDMin: 42 19:00:17 -3035.041046 0.0089 MDMin: 43 19:00:17 -3035.041242 0.0274 MDMin: 44 19:00:17 -3035.041306 0.0145 MDMin: 45 19:00:18 -3035.041342 0.0038 MDMin: 46 19:00:18 -3035.041416 0.0058 MDMin: 47 19:00:18 -3035.041513 0.0047 MDMin: 48 19:00:19 -3035.041643 0.0098 MDMin: 49 19:00:19 -3035.041752 0.0234 MDMin: 50 19:00:19 -3035.041790 0.0050 MDMin: 51 19:00:20 -3035.041837 0.0050 MDMin: 52 19:00:20 -3035.041899 0.0042 MDMin: 53 19:00:21 -3035.041985 0.0067 MDMin: 54 19:00:21 -3035.042061 0.0138 MDMin: 55 19:00:22 -3035.042102 0.0069 MDMin: 56 19:00:22 -3035.042130 0.0044 MDMin: 57 19:00:22 -3035.042167 0.0045 MDMin: 58 19:00:23 -3035.042221 0.0083 MDMin: 59 19:00:23 -3035.042265 0.0146 MDMin: 60 19:00:23 -3035.042290 0.0050 MDMin: 61 19:00:24 -3035.042313 0.0043 MDMin: 62 19:00:24 -3035.042346 0.0037 MDMin: 63 19:00:25 -3035.042390 0.0061 MDMin: 64 19:00:25 -3035.042427 0.0106 MDMin: 65 19:00:26 -3035.042453 0.0075 MDMin: 66 19:00:26 -3035.042472 0.0027 MDMin: 67 19:00:27 -3035.042496 0.0043 MDMin: 68 19:00:27 -3035.042527 0.0045 MDMin: 69 19:00:28 -3035.042562 0.0085 MDMin: 70 19:00:28 -3035.042581 0.0072 MDMin: 71 19:00:29 -3035.042595 0.0029 MDMin: 72 19:00:29 -3035.042614 0.0040 MDMin: 73 19:00:30 -3035.042635 0.0042 MDMin: 74 19:00:31 -3035.042660 0.0092 MDMin: 75 19:00:31 -3035.042672 0.0068 MDMin: 76 19:00:32 -3035.042680 0.0026 MDMin: 77 19:00:32 -3035.042693 0.0039 MDMin: 78 19:00:33 -3035.042710 0.0035 MDMin: 79 19:00:34 -3035.042733 0.0045 MDMin: 80 19:00:34 -3035.042746 0.0078 MDMin: 81 19:00:35 -3035.042754 0.0034 MDMin: 82 19:00:35 -3035.042763 0.0031 MDMin: 83 19:00:35 -3035.042779 0.0038 MDMin: 84 19:00:36 -3035.042793 0.0038 MDMin: 85 19:00:36 -3035.042811 0.0043 MDMin: 86 19:00:36 -3035.042819 0.0037 MDMin: 87 19:00:37 -3035.042823 0.0016 MDMin: 88 19:00:37 -3035.042830 0.0040 MDMin: 89 19:00:38 -3035.042840 0.0030 MDMin: 90 19:00:38 -3035.042851 0.0043 MDMin: 91 19:00:39 -3035.042857 0.0047 MDMin: 92 19:00:39 -3035.042861 0.0021 MDMin: 93 19:00:39 -3035.042866 0.0036 MDMin: 94 19:00:39 -3035.042873 0.0030 MDMin: 95 19:00:40 -3035.042882 0.0021 MDMin: 96 19:00:40 -3035.042889 0.0042 MDMin: 97 19:00:40 -3035.042894 0.0022 MDMin: 98 19:00:41 -3035.042897 0.0018 MDMin: 99 19:00:41 -3035.042901 0.0037 MDMin: 100 19:00:41 -3035.042908 0.0029 MDMin: 101 19:00:42 -3035.042914 0.0023 MDMin: 102 19:00:42 -3035.042918 0.0036 MDMin: 103 19:00:43 -3035.042921 0.0022 MDMin: 104 19:00:43 -3035.042924 0.0017 MDMin: 105 19:00:43 -3035.042926 0.0037 MDMin: 106 19:00:44 -3035.042931 0.0027 MDMin: 107 19:00:44 -3035.042934 0.0020 MDMin: 108 19:00:44 -3035.042936 0.0034 MDMin: 109 19:00:44 -3035.042939 0.0025 MDMin: 110 19:00:45 -3035.042942 0.0018 MDMin: 111 19:00:45 -3035.042944 0.0036 MDMin: 112 19:00:46 -3035.042947 0.0024 MDMin: 113 19:00:46 -3035.042950 0.0019 MDMin: 114 19:00:47 -3035.042952 0.0014 MDMin: 115 19:00:47 -3035.042953 0.0038 MDMin: 116 19:00:48 -3035.042957 0.0024 MDMin: 117 19:00:48 -3035.042959 0.0018 MDMin: 118 19:00:48 -3035.042960 0.0035 MDMin: 119 19:00:49 -3035.042963 0.0025 MDMin: 120 19:00:49 -3035.042965 0.0017 MDMin: 121 19:00:49 -3035.042966 0.0036 MDMin: 122 19:00:50 -3035.042969 0.0025 MDMin: 123 19:00:50 -3035.042971 0.0018 MDMin: 124 19:00:50 -3035.042972 0.0013 MDMin: 125 19:00:51 -3035.042972 0.0039 MDMin: 126 19:00:51 -3035.042975 0.0020 MDMin: 127 19:00:51 -3035.042976 0.0017 MDMin: 128 19:00:52 -3035.042976 0.0035 MDMin: 129 19:00:52 -3035.042979 0.0024 MDMin: 130 19:00:52 -3035.042980 0.0017 MDMin: 131 19:00:53 -3035.042981 0.0037 MDMin: 132 19:00:53 -3035.042983 0.0024 MDMin: 133 19:00:54 -3035.042984 0.0018 MDMin: 134 19:00:54 -3035.042985 0.0012 MDMin: 135 19:00:55 -3035.042985 0.0040 MDMin: 136 19:00:55 -3035.042987 0.0020 MDMin: 137 19:00:56 -3035.042988 0.0016 MDMin: 138 19:00:56 -3035.042988 0.0036 MDMin: 139 19:00:56 -3035.042990 0.0022 MDMin: 140 19:00:56 -3035.042990 0.0017 MDMin: 141 19:00:57 -3035.042991 0.0011 MDMin: 142 19:00:57 -3035.042991 0.0042 MDMin: 143 19:00:58 -3035.042993 0.0021 MDMin: 144 19:00:58 -3035.042994 0.0017 MDMin: 145 19:00:59 -3035.042994 0.0012 MDMin: 146 19:00:59 -3035.042994 0.0041 MDMin: 147 19:00:59 -3035.042996 0.0020 MDMin: 148 19:01:00 -3035.042997 0.0016 MDMin: 149 19:01:00 -3035.042997 0.0036 MDMin: 150 19:01:00 -3035.042998 0.0020 MDMin: 151 19:01:01 -3035.042998 0.0016 MDMin: 152 19:01:01 -3035.042998 0.0011 MDMin: 153 19:01:01 -3035.042998 0.0042 MDMin: 154 19:01:02 -3035.043000 0.0019 MDMin: 155 19:01:02 -3035.043000 0.0016 MDMin: 156 19:01:02 -3035.043000 0.0011 MDMin: 157 19:01:03 -3035.043000 0.0042 MDMin: 158 19:01:03 -3035.043002 0.0018 MDMin: 159 19:01:03 -3035.043002 0.0015 MDMin: 160 19:01:04 -3035.043002 0.0037 MDMin: 161 19:01:04 -3035.043003 0.0017 MDMin: 162 19:01:05 -3035.043003 0.0014 MDMin: 163 19:01:05 -3035.043003 0.0010 MDMin: 164 19:01:06 -3035.043002 0.0042 MDMin: 165 19:01:06 -3035.043004 0.0016 MDMin: 166 19:01:06 -3035.043004 0.0014 MDMin: 167 19:01:07 -3035.043004 0.0010 MDMin: 168 19:01:07 -3035.043003 0.0042 MDMin: 169 19:01:07 -3035.043005 0.0015 MDMin: 170 19:01:08 -3035.043005 0.0013 MDMin: 171 19:01:08 -3035.043005 0.0010 Optimization terminated successfully. Current function value: 3035.037219 Iterations: 15 Function evaluations: 30 Formation Energy: 1.18843586607 Migration Energy: 0.976009725358 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9777398446643701, 1.1890742957359635] [5, 0.9764558835431671, 1.1886164672994255] [6, 0.9760097253579261, 1.1884358660718135] [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: [0.9777398446643701, 0.9764558835431671] Fitting Results: (array([0.97510878, 0.16838834]), 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: [0.9764558835431671, 0.9760097253579261] Fitting Results: (array([0.97539687, 0.1323766 ]), 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: [0.9777398446643701, 0.9764558835431671, 0.9760097253579261] Fitting Results: (array([0.97523548, 0.15923063]), array([4.49842341e-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: [1.1890742957359635, 1.1886164672994255] Fitting Results: (array([1.18813612, 0.06004307]), 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: [1.1886164672994255, 1.1884358660718135] Fitting Results: (array([1.18818779, 0.05358498]), 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: [1.1890742957359635, 1.1886164672994255, 1.1884358660718135] Fitting Results: (array([1.18815885, 0.05840079]), array([1.44670793e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9753968707078701, 0.00016165841971932813] Vacancy Formation Energy: [1.1881877874624567, 2.9689870627667212e-05] FIRE Uncertainty: 6.62175216348e-06 [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" 0.9753968707078701 "source-unit" "eV" "source-std-uncert-value" 0.00016165841971932813 } "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" 3.61500008404 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500008404 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500008404 "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" 1.1881877874624567 "source-unit" "eV" "source-std-uncert-value" 2.9689870627667212e-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" 3.61500008404 "source-unit" "angstrom" } "host-b" { "source-value" 3.61500008404 "source-unit" "angstrom" } "host-c" { "source-value" 3.61500008404 "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" -14.077412119863997 "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" 3.61500008404 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.61500008404 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.61500008404 "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" ] } } ]