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: Cd Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000 hcp [3.16744441355, 5.315902884710001] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:02:06 -278.815864 2.0162 MDMin: 1 23:02:07 -279.096086 1.4194 MDMin: 2 23:02:07 -279.429097 0.3341 MDMin: 3 23:02:08 -279.527500 0.2171 MDMin: 4 23:02:08 -279.549068 0.1935 MDMin: 5 23:02:08 -279.563223 0.1036 MDMin: 6 23:02:09 -279.573551 0.0855 MDMin: 7 23:02:09 -279.581580 0.0693 MDMin: 8 23:02:09 -279.587568 0.0736 MDMin: 9 23:02:10 -279.591640 0.0681 MDMin: 10 23:02:10 -279.594902 0.0375 MDMin: 11 23:02:10 -279.597491 0.0338 MDMin: 12 23:02:11 -279.600199 0.0383 MDMin: 13 23:02:11 -279.602275 0.0552 MDMin: 14 23:02:12 -279.603798 0.0414 MDMin: 15 23:02:12 -279.604586 0.0224 MDMin: 16 23:02:12 -279.605599 0.0194 MDMin: 17 23:02:12 -279.606838 0.0321 MDMin: 18 23:02:13 -279.607933 0.0438 MDMin: 19 23:02:13 -279.608352 0.0240 MDMin: 20 23:02:13 -279.608791 0.0176 MDMin: 21 23:02:14 -279.609386 0.0176 MDMin: 22 23:02:14 -279.610083 0.0291 MDMin: 23 23:02:14 -279.610551 0.0339 MDMin: 24 23:02:15 -279.610773 0.0116 MDMin: 25 23:02:15 -279.611131 0.0119 MDMin: 26 23:02:15 -279.611613 0.0144 MDMin: 27 23:02:16 -279.612146 0.0281 MDMin: 28 23:02:16 -279.612423 0.0268 MDMin: 29 23:02:16 -279.612532 0.0096 MDMin: 30 23:02:17 -279.612778 0.0099 MDMin: 31 23:02:17 -279.613107 0.0126 MDMin: 32 23:02:17 -279.613454 0.0241 MDMin: 33 23:02:18 -279.613622 0.0181 MDMin: 34 23:02:18 -279.613712 0.0065 MDMin: 35 23:02:19 -279.613881 0.0062 MDMin: 36 23:02:19 -279.614131 0.0060 MDMin: 37 23:02:19 -279.614439 0.0071 MDMin: 38 23:02:20 -279.614772 0.0168 MDMin: 39 23:02:20 -279.614973 0.0341 MDMin: 40 23:02:20 -279.615005 0.0186 MDMin: 41 23:02:21 -279.615100 0.0163 MDMin: 42 23:02:21 -279.615145 0.0056 MDMin: 43 23:02:21 -279.615244 0.0051 MDMin: 44 23:02:22 -279.615379 0.0069 MDMin: 45 23:02:22 -279.615543 0.0127 MDMin: 46 23:02:22 -279.615650 0.0189 MDMin: 47 23:02:23 -279.615683 0.0063 MDMin: 48 23:02:23 -279.615762 0.0063 MDMin: 49 23:02:23 -279.615860 0.0088 MDMin: 50 23:02:24 -279.615955 0.0129 MDMin: 51 23:02:24 -279.616005 0.0077 MDMin: 52 23:02:24 -279.616054 0.0052 MDMin: 53 23:02:25 -279.616121 0.0054 MDMin: 54 23:02:25 -279.616205 0.0081 MDMin: 55 23:02:25 -279.616276 0.0103 MDMin: 56 23:02:26 -279.616316 0.0057 MDMin: 57 23:02:26 -279.616361 0.0044 MDMin: 58 23:02:27 -279.616423 0.0054 MDMin: 59 23:02:27 -279.616493 0.0079 MDMin: 60 23:02:28 -279.616547 0.0091 MDMin: 61 23:02:28 -279.616578 0.0041 MDMin: 62 23:02:28 -279.616620 0.0038 MDMin: 63 23:02:28 -279.616679 0.0051 MDMin: 64 23:02:29 -279.616741 0.0088 MDMin: 65 23:02:29 -279.616784 0.0085 MDMin: 66 23:02:29 -279.616807 0.0030 MDMin: 67 23:02:30 -279.616846 0.0029 MDMin: 68 23:02:30 -279.616899 0.0041 MDMin: 69 23:02:30 -279.616962 0.0074 MDMin: 70 23:02:31 -279.617005 0.0113 MDMin: 71 23:02:31 -279.617021 0.0022 MDMin: 72 23:02:31 -279.617053 0.0022 MDMin: 73 23:02:31 -279.617101 0.0027 MDMin: 74 23:02:32 -279.617160 0.0051 MDMin: 75 23:02:32 -279.617213 0.0127 MDMin: 76 23:02:32 -279.617230 0.0025 MDMin: 77 23:02:33 -279.617253 0.0022 MDMin: 78 23:02:33 -279.617290 0.0028 MDMin: 79 23:02:34 -279.617333 0.0053 MDMin: 80 23:02:34 -279.617373 0.0099 MDMin: 81 23:02:34 -279.617388 0.0024 MDMin: 82 23:02:35 -279.617407 0.0022 MDMin: 83 23:02:35 -279.617437 0.0027 MDMin: 84 23:02:35 -279.617472 0.0048 MDMin: 85 23:02:36 -279.617502 0.0087 MDMin: 86 23:02:37 -279.617514 0.0019 MDMin: 87 23:02:37 -279.617531 0.0017 MDMin: 88 23:02:37 -279.617558 0.0022 MDMin: 89 23:02:38 -279.617589 0.0041 MDMin: 90 23:02:38 -279.617619 0.0079 MDMin: 91 23:02:38 -279.617629 0.0019 MDMin: 92 23:02:39 -279.617642 0.0019 MDMin: 93 23:02:39 -279.617663 0.0023 MDMin: 94 23:02:39 -279.617689 0.0042 MDMin: 95 23:02:40 -279.617711 0.0083 MDMin: 96 23:02:40 -279.617720 0.0019 MDMin: 97 23:02:40 -279.617731 0.0016 MDMin: 98 23:02:41 -279.617750 0.0023 MDMin: 99 23:02:41 -279.617771 0.0043 MDMin: 100 23:02:42 -279.617790 0.0074 MDMin: 101 23:02:42 -279.617796 0.0015 MDMin: 102 23:02:42 -279.617807 0.0015 MDMin: 103 23:02:43 -279.617822 0.0019 MDMin: 104 23:02:43 -279.617841 0.0037 MDMin: 105 23:02:43 -279.617857 0.0080 MDMin: 106 23:02:44 -279.617863 0.0014 MDMin: 107 23:02:44 -279.617871 0.0014 MDMin: 108 23:02:45 -279.617884 0.0019 MDMin: 109 23:02:45 -279.617899 0.0036 MDMin: 110 23:02:45 -279.617911 0.0073 MDMin: 111 23:02:46 -279.617916 0.0011 MDMin: 112 23:02:46 -279.617923 0.0012 MDMin: 113 23:02:46 -279.617934 0.0013 MDMin: 114 23:02:47 -279.617948 0.0020 MDMin: 115 23:02:47 -279.617961 0.0054 MDMin: 116 23:02:48 -279.617971 0.0053 MDMin: 117 23:02:48 -279.617973 0.0023 MDMin: 118 23:02:48 -279.617978 0.0023 MDMin: 119 23:02:49 -279.617985 0.0023 MDMin: 120 23:02:49 -279.617991 0.0035 MDMin: 121 23:02:50 -279.617997 0.0028 MDMin: 122 23:02:50 -279.618001 0.0023 MDMin: 123 23:02:50 -279.618006 0.0019 MDMin: 124 23:02:51 -279.618012 0.0026 MDMin: 125 23:02:51 -279.618018 0.0027 MDMin: 126 23:02:51 -279.618022 0.0026 MDMin: 127 23:02:52 -279.618026 0.0017 MDMin: 128 23:02:52 -279.618030 0.0020 MDMin: 129 23:02:52 -279.618036 0.0022 MDMin: 130 23:02:53 -279.618040 0.0028 MDMin: 131 23:02:53 -279.618044 0.0019 MDMin: 132 23:02:53 -279.618047 0.0017 MDMin: 133 23:02:54 -279.618052 0.0018 MDMin: 134 23:02:54 -279.618056 0.0023 MDMin: 135 23:02:54 -279.618060 0.0022 MDMin: 136 23:02:55 -279.618063 0.0017 MDMin: 137 23:02:55 -279.618066 0.0015 MDMin: 138 23:02:55 -279.618070 0.0017 MDMin: 139 23:02:55 -279.618074 0.0021 MDMin: 140 23:02:56 -279.618077 0.0019 MDMin: 141 23:02:56 -279.618079 0.0015 MDMin: 142 23:02:56 -279.618082 0.0014 MDMin: 143 23:02:57 -279.618085 0.0017 MDMin: 144 23:02:57 -279.618089 0.0019 MDMin: 145 23:02:57 -279.618091 0.0018 MDMin: 146 23:02:57 -279.618094 0.0014 MDMin: 147 23:02:58 -279.618096 0.0014 MDMin: 148 23:02:58 -279.618099 0.0016 MDMin: 149 23:02:59 -279.618102 0.0019 MDMin: 150 23:02:59 -279.618104 0.0015 MDMin: 151 23:03:00 -279.618106 0.0013 MDMin: 152 23:03:00 -279.618108 0.0013 MDMin: 153 23:03:00 -279.618110 0.0016 MDMin: 154 23:03:00 -279.618113 0.0017 MDMin: 155 23:03:01 -279.618114 0.0014 MDMin: 156 23:03:01 -279.618116 0.0012 MDMin: 157 23:03:01 -279.618118 0.0013 MDMin: 158 23:03:02 -279.618120 0.0016 MDMin: 159 23:03:02 -279.618122 0.0016 MDMin: 160 23:03:02 -279.618124 0.0013 MDMin: 161 23:03:02 -279.618125 0.0011 MDMin: 162 23:03:03 -279.618127 0.0013 MDMin: 163 23:03:03 -279.618128 0.0015 MDMin: 164 23:03:03 -279.618130 0.0015 MDMin: 165 23:03:04 -279.618131 0.0013 MDMin: 166 23:03:04 -279.618133 0.0011 MDMin: 167 23:03:05 -279.618133 0.0012 MDMin: 168 23:03:05 -279.618135 0.0013 MDMin: 169 23:03:06 -279.618136 0.0013 MDMin: 170 23:03:06 -279.618138 0.0011 MDMin: 171 23:03:07 -279.618138 0.0011 MDMin: 172 23:03:07 -279.618140 0.0011 MDMin: 173 23:03:07 -279.618140 0.0012 MDMin: 174 23:03:07 -279.618142 0.0012 MDMin: 175 23:03:08 -279.618142 0.0011 MDMin: 176 23:03:08 -279.618143 0.0010 MDMin: 177 23:03:08 -279.618144 0.0011 MDMin: 178 23:03:09 -279.618145 0.0012 MDMin: 179 23:03:09 -279.618146 0.0011 MDMin: 180 23:03:09 -279.618147 0.0010 MDMin: 181 23:03:10 -279.618147 0.0010 MDMin: 182 23:03:10 -279.618148 0.0010 MDMin: 183 23:03:11 -279.618149 0.0011 MDMin: 184 23:03:11 -279.618149 0.0010 MDMin: 185 23:03:11 -279.618150 0.0010 MDMin: 186 23:03:12 -279.618150 0.0010 MDMin: 187 23:03:12 -279.618151 0.0010 MDMin: 188 23:03:12 -279.618151 0.0010 MDMin: 189 23:03:13 -279.618152 0.0010 MDMin: 190 23:03:13 -279.618152 0.0010 MDMin: 191 23:03:14 -279.618153 0.0010 MDMin: 192 23:03:14 -279.618153 0.0010 MDMin: 193 23:03:14 -279.618154 0.0010 MDMin: 194 23:03:15 -279.618154 0.0010 MDMin: 195 23:03:15 -279.618155 0.0010 MDMin: 196 23:03:15 -279.618155 0.0010 MDMin: 197 23:03:16 -279.618155 0.0010 MDMin: 198 23:03:16 -279.618155 0.0010 MDMin: 199 23:03:17 -279.618156 0.0010 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 279.615590 Iterations: 15 Function evaluations: 30 Formation Energy: 0.512937317657 Migration Energy: 0.810252124133 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:03:25 -484.148699 2.0351 MDMin: 1 23:03:26 -484.434004 1.4300 MDMin: 2 23:03:26 -484.770569 0.3299 MDMin: 3 23:03:27 -484.869048 0.2223 MDMin: 4 23:03:27 -484.891173 0.1895 MDMin: 5 23:03:28 -484.904601 0.1008 MDMin: 6 23:03:28 -484.914669 0.0838 MDMin: 7 23:03:29 -484.922664 0.0672 MDMin: 8 23:03:30 -484.928289 0.0726 MDMin: 9 23:03:30 -484.932384 0.0572 MDMin: 10 23:03:31 -484.935369 0.0356 MDMin: 11 23:03:31 -484.937972 0.0310 MDMin: 12 23:03:32 -484.940674 0.0334 MDMin: 13 23:03:32 -484.942471 0.0474 MDMin: 14 23:03:33 -484.944250 0.0328 MDMin: 15 23:03:34 -484.945136 0.0209 MDMin: 16 23:03:34 -484.946171 0.0192 MDMin: 17 23:03:35 -484.947396 0.0310 MDMin: 18 23:03:36 -484.948329 0.0376 MDMin: 19 23:03:37 -484.948722 0.0156 MDMin: 20 23:03:37 -484.949277 0.0151 MDMin: 21 23:03:38 -484.950016 0.0178 MDMin: 22 23:03:39 -484.950731 0.0292 MDMin: 23 23:03:39 -484.951074 0.0215 MDMin: 24 23:03:40 -484.951330 0.0113 MDMin: 25 23:03:40 -484.951731 0.0106 MDMin: 26 23:03:41 -484.952269 0.0150 MDMin: 27 23:03:41 -484.952763 0.0248 MDMin: 28 23:03:42 -484.952982 0.0143 MDMin: 29 23:03:43 -484.953172 0.0086 MDMin: 30 23:03:44 -484.953458 0.0092 MDMin: 31 23:03:44 -484.953839 0.0120 MDMin: 32 23:03:45 -484.954177 0.0194 MDMin: 33 23:03:45 -484.954326 0.0108 MDMin: 34 23:03:46 -484.954473 0.0076 MDMin: 35 23:03:47 -484.954683 0.0084 MDMin: 36 23:03:47 -484.954951 0.0112 MDMin: 37 23:03:48 -484.955167 0.0179 MDMin: 38 23:03:48 -484.955265 0.0072 MDMin: 39 23:03:49 -484.955394 0.0068 MDMin: 40 23:03:50 -484.955571 0.0075 MDMin: 41 23:03:50 -484.955773 0.0134 MDMin: 42 23:03:51 -484.955900 0.0134 MDMin: 43 23:03:51 -484.955963 0.0043 MDMin: 44 23:03:52 -484.956070 0.0042 MDMin: 45 23:03:52 -484.956230 0.0049 MDMin: 46 23:03:53 -484.956423 0.0070 MDMin: 47 23:03:54 -484.956591 0.0180 MDMin: 48 23:03:54 -484.956634 0.0035 MDMin: 49 23:03:55 -484.956715 0.0034 MDMin: 50 23:03:55 -484.956830 0.0033 MDMin: 51 23:03:56 -484.956976 0.0040 MDMin: 52 23:03:56 -484.957123 0.0097 MDMin: 53 23:03:57 -484.957188 0.0089 MDMin: 54 23:03:58 -484.957204 0.0051 MDMin: 55 23:03:58 -484.957252 0.0046 MDMin: 56 23:03:59 -484.957309 0.0042 MDMin: 57 23:03:59 -484.957372 0.0058 MDMin: 58 23:04:00 -484.957427 0.0059 MDMin: 59 23:04:01 -484.957468 0.0049 MDMin: 60 23:04:01 -484.957509 0.0039 MDMin: 61 23:04:02 -484.957560 0.0048 MDMin: 62 23:04:02 -484.957612 0.0057 MDMin: 63 23:04:03 -484.957656 0.0060 MDMin: 64 23:04:03 -484.957687 0.0039 MDMin: 65 23:04:04 -484.957726 0.0040 MDMin: 66 23:04:04 -484.957771 0.0045 MDMin: 67 23:04:05 -484.957816 0.0061 MDMin: 68 23:04:05 -484.957847 0.0045 MDMin: 69 23:04:06 -484.957876 0.0036 MDMin: 70 23:04:07 -484.957911 0.0034 MDMin: 71 23:04:07 -484.957952 0.0047 MDMin: 72 23:04:08 -484.957987 0.0050 MDMin: 73 23:04:08 -484.958013 0.0037 MDMin: 74 23:04:09 -484.958038 0.0028 MDMin: 75 23:04:09 -484.958072 0.0035 MDMin: 76 23:04:10 -484.958107 0.0042 MDMin: 77 23:04:11 -484.958136 0.0045 MDMin: 78 23:04:11 -484.958156 0.0028 MDMin: 79 23:04:12 -484.958182 0.0027 MDMin: 80 23:04:12 -484.958213 0.0033 MDMin: 81 23:04:13 -484.958244 0.0044 MDMin: 82 23:04:13 -484.958266 0.0036 MDMin: 83 23:04:14 -484.958285 0.0024 MDMin: 84 23:04:14 -484.958309 0.0026 MDMin: 85 23:04:15 -484.958338 0.0033 MDMin: 86 23:04:16 -484.958364 0.0042 MDMin: 87 23:04:16 -484.958382 0.0028 MDMin: 88 23:04:17 -484.958399 0.0023 MDMin: 89 23:04:17 -484.958422 0.0024 MDMin: 90 23:04:18 -484.958448 0.0035 MDMin: 91 23:04:18 -484.958470 0.0037 MDMin: 92 23:04:19 -484.958485 0.0024 MDMin: 93 23:04:19 -484.958502 0.0020 MDMin: 94 23:04:20 -484.958524 0.0026 MDMin: 95 23:04:20 -484.958547 0.0034 MDMin: 96 23:04:21 -484.958564 0.0033 MDMin: 97 23:04:21 -484.958577 0.0019 MDMin: 98 23:04:22 -484.958594 0.0021 MDMin: 99 23:04:22 -484.958615 0.0024 MDMin: 100 23:04:23 -484.958636 0.0036 MDMin: 101 23:04:24 -484.958649 0.0026 MDMin: 102 23:04:24 -484.958661 0.0019 MDMin: 103 23:04:25 -484.958677 0.0018 MDMin: 104 23:04:25 -484.958697 0.0026 MDMin: 105 23:04:26 -484.958715 0.0032 MDMin: 106 23:04:26 -484.958727 0.0023 MDMin: 107 23:04:27 -484.958737 0.0016 MDMin: 108 23:04:27 -484.958753 0.0020 MDMin: 109 23:04:28 -484.958770 0.0024 MDMin: 110 23:04:29 -484.958786 0.0032 MDMin: 111 23:04:29 -484.958795 0.0017 MDMin: 112 23:04:30 -484.958806 0.0017 MDMin: 113 23:04:30 -484.958820 0.0017 MDMin: 114 23:04:31 -484.958837 0.0028 MDMin: 115 23:04:31 -484.958848 0.0025 MDMin: 116 23:04:32 -484.958857 0.0017 MDMin: 117 23:04:32 -484.958868 0.0014 MDMin: 118 23:04:33 -484.958882 0.0020 MDMin: 119 23:04:34 -484.958896 0.0025 MDMin: 120 23:04:34 -484.958907 0.0024 MDMin: 121 23:04:34 -484.958914 0.0013 MDMin: 122 23:04:35 -484.958924 0.0015 MDMin: 123 23:04:35 -484.958937 0.0017 MDMin: 124 23:04:36 -484.958950 0.0027 MDMin: 125 23:04:36 -484.958959 0.0020 MDMin: 126 23:04:37 -484.958965 0.0014 MDMin: 127 23:04:37 -484.958975 0.0014 MDMin: 128 23:04:38 -484.958987 0.0020 MDMin: 129 23:04:38 -484.958998 0.0026 MDMin: 130 23:04:39 -484.959005 0.0020 MDMin: 131 23:04:39 -484.959012 0.0013 MDMin: 132 23:04:40 -484.959020 0.0015 MDMin: 133 23:04:40 -484.959031 0.0018 MDMin: 134 23:04:41 -484.959040 0.0027 MDMin: 135 23:04:41 -484.959046 0.0014 MDMin: 136 23:04:42 -484.959052 0.0012 MDMin: 137 23:04:42 -484.959060 0.0014 MDMin: 138 23:04:43 -484.959069 0.0021 MDMin: 139 23:04:43 -484.959077 0.0022 MDMin: 140 23:04:44 -484.959082 0.0012 MDMin: 141 23:04:44 -484.959088 0.0011 MDMin: 142 23:04:44 -484.959096 0.0014 MDMin: 143 23:04:45 -484.959104 0.0021 MDMin: 144 23:04:45 -484.959111 0.0018 MDMin: 145 23:04:46 -484.959115 0.0011 MDMin: 146 23:04:46 -484.959121 0.0011 MDMin: 147 23:04:47 -484.959128 0.0014 MDMin: 148 23:04:47 -484.959136 0.0020 MDMin: 149 23:04:48 -484.959141 0.0016 MDMin: 150 23:04:48 -484.959145 0.0010 MDMin: 151 23:04:49 -484.959151 0.0011 MDMin: 152 23:04:49 -484.959158 0.0013 MDMin: 153 23:04:50 -484.959165 0.0020 MDMin: 154 23:04:50 -484.959169 0.0012 MDMin: 155 23:04:51 -484.959173 0.0011 MDMin: 156 23:04:51 -484.959178 0.0010 MDMin: 157 23:04:52 -484.959184 0.0014 MDMin: 158 23:04:52 -484.959190 0.0018 MDMin: 159 23:04:53 -484.959194 0.0011 MDMin: 160 23:04:53 -484.959197 0.0010 MDMin: 161 23:04:54 -484.959203 0.0011 MDMin: 162 23:04:54 -484.959208 0.0014 MDMin: 163 23:04:55 -484.959213 0.0016 MDMin: 164 23:04:55 -484.959216 0.0010 Optimization terminated successfully. Current function value: 484.956639 Iterations: 15 Function evaluations: 30 Formation Energy: 0.506964958677 Migration Energy: 0.819985143904 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:05:03 -770.722717 2.0446 MDMin: 1 23:05:03 -771.010593 1.4355 MDMin: 2 23:05:04 -771.349190 0.3308 MDMin: 3 23:05:05 -771.447348 0.2253 MDMin: 4 23:05:06 -771.470651 0.1826 MDMin: 5 23:05:06 -771.484022 0.0926 MDMin: 6 23:05:07 -771.493918 0.0815 MDMin: 7 23:05:08 -771.502114 0.0674 MDMin: 8 23:05:09 -771.507213 0.0776 MDMin: 9 23:05:09 -771.511500 0.0481 MDMin: 10 23:05:10 -771.514087 0.0345 MDMin: 11 23:05:11 -771.516734 0.0318 MDMin: 12 23:05:11 -771.519298 0.0342 MDMin: 13 23:05:12 -771.520848 0.0483 MDMin: 14 23:05:13 -771.522519 0.0237 MDMin: 15 23:05:14 -771.523504 0.0194 MDMin: 16 23:05:14 -771.524674 0.0228 MDMin: 17 23:05:15 -771.525776 0.0367 MDMin: 18 23:05:16 -771.526313 0.0217 MDMin: 19 23:05:17 -771.526768 0.0163 MDMin: 20 23:05:17 -771.527386 0.0153 MDMin: 21 23:05:18 -771.528141 0.0214 MDMin: 22 23:05:19 -771.528767 0.0346 MDMin: 23 23:05:20 -771.529049 0.0140 MDMin: 24 23:05:20 -771.529390 0.0129 MDMin: 25 23:05:21 -771.529843 0.0157 MDMin: 26 23:05:22 -771.530322 0.0247 MDMin: 27 23:05:23 -771.530612 0.0221 MDMin: 28 23:05:24 -771.530803 0.0096 MDMin: 29 23:05:24 -771.531079 0.0093 MDMin: 30 23:05:25 -771.531460 0.0130 MDMin: 31 23:05:26 -771.531833 0.0213 MDMin: 32 23:05:26 -771.532022 0.0156 MDMin: 33 23:05:27 -771.532147 0.0066 MDMin: 34 23:05:28 -771.532359 0.0067 MDMin: 35 23:05:29 -771.532652 0.0090 MDMin: 36 23:05:30 -771.532965 0.0160 MDMin: 37 23:05:31 -771.533139 0.0188 MDMin: 38 23:05:31 -771.533202 0.0062 MDMin: 39 23:05:32 -771.533348 0.0060 MDMin: 40 23:05:33 -771.533554 0.0086 MDMin: 41 23:05:34 -771.533759 0.0141 MDMin: 42 23:05:34 -771.533874 0.0132 MDMin: 43 23:05:35 -771.533937 0.0045 MDMin: 44 23:05:36 -771.534047 0.0043 MDMin: 45 23:05:36 -771.534214 0.0042 MDMin: 46 23:05:37 -771.534412 0.0072 MDMin: 47 23:05:38 -771.534608 0.0162 MDMin: 48 23:05:38 -771.534665 0.0070 MDMin: 49 23:05:39 -771.534714 0.0036 MDMin: 50 23:05:40 -771.534796 0.0034 MDMin: 51 23:05:40 -771.534913 0.0040 MDMin: 52 23:05:41 -771.535045 0.0093 MDMin: 53 23:05:42 -771.535139 0.0147 MDMin: 54 23:05:42 -771.535161 0.0048 MDMin: 55 23:05:43 -771.535221 0.0055 MDMin: 56 23:05:44 -771.535291 0.0065 MDMin: 57 23:05:45 -771.535350 0.0080 MDMin: 58 23:05:46 -771.535396 0.0054 MDMin: 59 23:05:47 -771.535438 0.0046 MDMin: 60 23:05:47 -771.535494 0.0050 MDMin: 61 23:05:48 -771.535550 0.0067 MDMin: 62 23:05:49 -771.535597 0.0068 MDMin: 63 23:05:50 -771.535631 0.0044 MDMin: 64 23:05:51 -771.535671 0.0040 MDMin: 65 23:05:51 -771.535720 0.0049 MDMin: 66 23:05:52 -771.535768 0.0067 MDMin: 67 23:05:53 -771.535804 0.0056 MDMin: 68 23:05:53 -771.535832 0.0037 MDMin: 69 23:05:54 -771.535868 0.0036 MDMin: 70 23:05:55 -771.535910 0.0050 MDMin: 71 23:05:55 -771.535951 0.0064 MDMin: 72 23:05:56 -771.535978 0.0046 MDMin: 73 23:05:56 -771.536004 0.0032 MDMin: 74 23:05:57 -771.536036 0.0036 MDMin: 75 23:05:58 -771.536074 0.0050 MDMin: 76 23:05:58 -771.536105 0.0059 MDMin: 77 23:05:59 -771.536128 0.0036 MDMin: 78 23:06:00 -771.536150 0.0030 MDMin: 79 23:06:00 -771.536182 0.0037 MDMin: 80 23:06:01 -771.536213 0.0050 MDMin: 81 23:06:01 -771.536239 0.0053 MDMin: 82 23:06:02 -771.536256 0.0028 MDMin: 83 23:06:03 -771.536278 0.0027 MDMin: 84 23:06:03 -771.536306 0.0035 MDMin: 85 23:06:04 -771.536335 0.0055 MDMin: 86 23:06:05 -771.536354 0.0040 MDMin: 87 23:06:05 -771.536369 0.0025 MDMin: 88 23:06:06 -771.536390 0.0024 MDMin: 89 23:06:07 -771.536415 0.0037 MDMin: 90 23:06:07 -771.536440 0.0047 MDMin: 91 23:06:08 -771.536456 0.0035 MDMin: 92 23:06:08 -771.536470 0.0021 MDMin: 93 23:06:09 -771.536489 0.0025 MDMin: 94 23:06:10 -771.536512 0.0033 MDMin: 95 23:06:10 -771.536533 0.0048 MDMin: 96 23:06:11 -771.536546 0.0025 MDMin: 97 23:06:11 -771.536559 0.0021 MDMin: 98 23:06:12 -771.536578 0.0023 MDMin: 99 23:06:13 -771.536598 0.0038 MDMin: 100 23:06:13 -771.536615 0.0037 MDMin: 101 23:06:14 -771.536626 0.0021 MDMin: 102 23:06:15 -771.536639 0.0018 MDMin: 103 23:06:15 -771.536657 0.0025 MDMin: 104 23:06:16 -771.536676 0.0034 MDMin: 105 23:06:17 -771.536689 0.0035 MDMin: 106 23:06:17 -771.536699 0.0017 MDMin: 107 23:06:18 -771.536711 0.0017 MDMin: 108 23:06:18 -771.536729 0.0022 MDMin: 109 23:06:19 -771.536746 0.0039 MDMin: 110 23:06:20 -771.536758 0.0028 MDMin: 111 23:06:20 -771.536765 0.0015 MDMin: 112 23:06:21 -771.536778 0.0015 MDMin: 113 23:06:22 -771.536793 0.0023 MDMin: 114 23:06:22 -771.536810 0.0033 MDMin: 115 23:06:23 -771.536819 0.0028 MDMin: 116 23:06:23 -771.536827 0.0013 MDMin: 117 23:06:24 -771.536838 0.0014 MDMin: 118 23:06:25 -771.536852 0.0019 MDMin: 119 23:06:25 -771.536867 0.0036 MDMin: 120 23:06:26 -771.536877 0.0024 MDMin: 121 23:06:26 -771.536883 0.0012 MDMin: 122 23:06:27 -771.536893 0.0012 MDMin: 123 23:06:28 -771.536906 0.0019 MDMin: 124 23:06:28 -771.536920 0.0030 MDMin: 125 23:06:29 -771.536928 0.0028 MDMin: 126 23:06:30 -771.536934 0.0011 MDMin: 127 23:06:30 -771.536943 0.0011 MDMin: 128 23:06:31 -771.536955 0.0014 MDMin: 129 23:06:31 -771.536969 0.0030 MDMin: 130 23:06:32 -771.536979 0.0032 MDMin: 131 23:06:33 -771.536982 0.0010 Optimization terminated successfully. Current function value: 771.534386 Iterations: 15 Function evaluations: 30 Formation Energy: 0.503736810536 Migration Energy: 0.825586014772 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8102521241331146, 0.5129373176574745] [6, 0.8199851439040344, 0.5069649586768037] [7, 0.8255860147719432, 0.5037368105359974] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.8102521241331146, 0.8199851439040344] Fitting Results: (array([ 0.83335468, -2.88781905]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8199851439040344, 0.8255860147719432] Fitting Results: (array([ 0.83511191, -3.26738048]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.8102521241331146, 0.8199851439040344, 0.8255860147719432] Fitting Results: (array([ 0.83414244, -2.99799207]), array([1.19768023e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5129373176574745, 0.5069649586768037] Fitting Results: (array([0.49876117, 1.7720186 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.5069649586768037, 0.5037368105359974] Fitting Results: (array([0.49824642, 1.88320504]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.5129373176574745, 0.5069649586768037, 0.5037368105359974] Fitting Results: (array([0.49853041, 1.80429202]), array([1.02773315e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8351119053819298, 0.0009695317953944195] Vacancy Formation Energy: [0.4982464168476969, 0.00028409985272689133] FIRE Uncertainty: 7.90193064404e-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" 0.8351119053819298 "source-unit" "eV" "source-std-uncert-value" 0.0009695317953944195 } "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" [ "hcp" ] } "host-a" { "source-value" 3.16744441355 "source-unit" "angstrom" } "host-b" { "source-value" 3.16744441355 "source-unit" "angstrom" } "host-c" { "source-value" 5.315902884710001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } } { "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" 0.4982464168476969 "source-unit" "eV" "source-std-uncert-value" 0.00028409985272689133 } "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" [ "hcp" ] } "host-a" { "source-value" 3.16744441355 "source-unit" "angstrom" } "host-b" { "source-value" 3.16744441355 "source-unit" "angstrom" } "host-c" { "source-value" 5.315902884710001 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Cd" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.2565363770448905 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.16744441355 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.16744441355 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.315902884710001 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cd" ] } } ]