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: Co MEAM_LAMMPS_WangOhLee_2020_CuCo__MO_694335101831_002 hcp [2.50016216016375, 4.082747711077159] 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 15:58:50 -1094.968338 1.7875 MDMin: 1 15:58:51 -1095.200590 1.2787 MDMin: 2 15:58:52 -1095.491669 0.3311 MDMin: 3 15:58:53 -1095.571384 0.1255 MDMin: 4 15:58:54 -1095.580971 0.0660 MDMin: 5 15:58:55 -1095.587502 0.0564 MDMin: 6 15:58:55 -1095.591076 0.1159 MDMin: 7 15:58:56 -1095.592387 0.1167 MDMin: 8 15:58:57 -1095.592914 0.0310 MDMin: 9 15:58:58 -1095.593650 0.0416 MDMin: 10 15:59:00 -1095.594427 0.0962 MDMin: 11 15:59:01 -1095.594899 0.1527 MDMin: 12 15:59:01 -1095.595013 0.0373 MDMin: 13 15:59:02 -1095.595289 0.0435 MDMin: 14 15:59:03 -1095.595560 0.0580 MDMin: 15 15:59:04 -1095.595732 0.0609 MDMin: 16 15:59:05 -1095.595838 0.0224 MDMin: 17 15:59:06 -1095.595977 0.0227 MDMin: 18 15:59:07 -1095.596143 0.0333 MDMin: 19 15:59:08 -1095.596279 0.0475 MDMin: 20 15:59:08 -1095.596351 0.0173 MDMin: 21 15:59:09 -1095.596435 0.0108 MDMin: 22 15:59:11 -1095.596544 0.0166 MDMin: 23 15:59:11 -1095.596661 0.0266 MDMin: 24 15:59:13 -1095.596739 0.0283 MDMin: 25 15:59:14 -1095.596784 0.0078 MDMin: 26 15:59:15 -1095.596849 0.0087 MDMin: 27 15:59:17 -1095.596933 0.0193 MDMin: 28 15:59:18 -1095.597012 0.0406 MDMin: 29 15:59:19 -1095.597046 0.0189 MDMin: 30 15:59:20 -1095.597074 0.0068 MDMin: 31 15:59:22 -1095.597120 0.0070 MDMin: 32 15:59:23 -1095.597179 0.0148 MDMin: 33 15:59:25 -1095.597233 0.0283 MDMin: 34 15:59:27 -1095.597255 0.0110 MDMin: 35 15:59:28 -1095.597279 0.0052 MDMin: 36 15:59:29 -1095.597314 0.0066 MDMin: 37 15:59:30 -1095.597357 0.0128 MDMin: 38 15:59:32 -1095.597392 0.0213 MDMin: 39 15:59:33 -1095.597407 0.0047 MDMin: 40 15:59:35 -1095.597428 0.0036 MDMin: 41 15:59:36 -1095.597458 0.0064 MDMin: 42 15:59:37 -1095.597491 0.0137 MDMin: 43 15:59:38 -1095.597512 0.0176 MDMin: 44 15:59:38 -1095.597520 0.0017 MDMin: 45 15:59:39 -1095.597537 0.0016 MDMin: 46 15:59:40 -1095.597561 0.0033 MDMin: 47 15:59:42 -1095.597589 0.0090 MDMin: 48 15:59:43 -1095.597610 0.0213 MDMin: 49 15:59:44 -1095.597614 0.0065 MDMin: 50 15:59:45 -1095.597626 0.0068 MDMin: 51 15:59:46 -1095.597637 0.0073 MDMin: 52 15:59:47 -1095.597646 0.0058 MDMin: 53 15:59:48 -1095.597655 0.0054 MDMin: 54 15:59:50 -1095.597664 0.0054 MDMin: 55 15:59:51 -1095.597674 0.0065 MDMin: 56 15:59:52 -1095.597681 0.0057 MDMin: 57 15:59:53 -1095.597688 0.0048 MDMin: 58 15:59:54 -1095.597695 0.0043 MDMin: 59 15:59:55 -1095.597703 0.0053 MDMin: 60 15:59:56 -1095.597710 0.0055 MDMin: 61 15:59:57 -1095.597716 0.0047 MDMin: 62 15:59:58 -1095.597721 0.0036 MDMin: 63 15:59:58 -1095.597727 0.0041 MDMin: 64 16:00:00 -1095.597733 0.0046 MDMin: 65 16:00:00 -1095.597738 0.0048 MDMin: 66 16:00:01 -1095.597742 0.0033 MDMin: 67 16:00:02 -1095.597747 0.0032 MDMin: 68 16:00:04 -1095.597752 0.0035 MDMin: 69 16:00:06 -1095.597757 0.0045 MDMin: 70 16:00:09 -1095.597760 0.0035 MDMin: 71 16:00:10 -1095.597764 0.0027 MDMin: 72 16:00:11 -1095.597768 0.0026 MDMin: 73 16:00:12 -1095.597772 0.0042 MDMin: 74 16:00:15 -1095.597779 0.0035 MDMin: 75 16:00:16 -1095.597785 0.0033 MDMin: 76 16:00:17 -1095.597790 0.0036 MDMin: 77 16:00:19 -1095.597793 0.0030 MDMin: 78 16:00:20 -1095.597796 0.0021 MDMin: 79 16:00:22 -1095.597798 0.0023 MDMin: 80 16:00:23 -1095.597802 0.0028 MDMin: 81 16:00:24 -1095.597804 0.0031 MDMin: 82 16:00:26 -1095.597805 0.0041 MDMin: 83 16:00:26 -1095.597811 0.0030 MDMin: 84 16:00:27 -1095.597816 0.0023 MDMin: 85 16:00:29 -1095.597821 0.0030 MDMin: 86 16:00:30 -1095.597824 0.0045 MDMin: 87 16:00:31 -1095.597824 0.0010 MDMin: 88 16:00:32 -1095.597826 0.0039 MDMin: 89 16:00:34 -1095.597832 0.0027 MDMin: 90 16:00:35 -1095.597837 0.0017 MDMin: 91 16:00:36 -1095.597840 0.0038 MDMin: 92 16:00:37 -1095.597845 0.0025 MDMin: 93 16:00:38 -1095.597849 0.0019 MDMin: 94 16:00:39 -1095.597852 0.0026 MDMin: 95 16:00:40 -1095.597852 0.0035 MDMin: 96 16:00:41 -1095.597855 0.0025 MDMin: 97 16:00:42 -1095.597859 0.0026 MDMin: 98 16:00:44 -1095.597861 0.0019 MDMin: 99 16:00:45 -1095.597862 0.0025 MDMin: 100 16:00:47 -1095.597864 0.0018 MDMin: 101 16:00:48 -1095.597865 0.0029 MDMin: 102 16:00:48 -1095.597867 0.0023 MDMin: 103 16:00:50 -1095.597870 0.0026 MDMin: 104 16:00:51 -1095.597871 0.0018 MDMin: 105 16:00:52 -1095.597871 0.0025 MDMin: 106 16:00:54 -1095.597873 0.0019 MDMin: 107 16:00:56 -1095.597874 0.0028 MDMin: 108 16:00:57 -1095.597876 0.0023 MDMin: 109 16:00:58 -1095.597878 0.0024 MDMin: 110 16:01:00 -1095.597879 0.0018 MDMin: 111 16:01:01 -1095.597879 0.0025 MDMin: 112 16:01:02 -1095.597881 0.0019 MDMin: 113 16:01:02 -1095.597882 0.0028 MDMin: 114 16:01:04 -1095.597883 0.0024 MDMin: 115 16:01:05 -1095.597885 0.0023 MDMin: 116 16:01:07 -1095.597886 0.0018 MDMin: 117 16:01:08 -1095.597886 0.0024 MDMin: 118 16:01:09 -1095.597887 0.0019 MDMin: 119 16:01:10 -1095.597888 0.0028 MDMin: 120 16:01:10 -1095.597889 0.0024 MDMin: 121 16:01:12 -1095.597891 0.0023 MDMin: 122 16:01:13 -1095.597892 0.0018 MDMin: 123 16:01:14 -1095.597892 0.0023 MDMin: 124 16:01:16 -1095.597893 0.0019 MDMin: 125 16:01:17 -1095.597893 0.0022 MDMin: 126 16:01:19 -1095.597894 0.0018 MDMin: 127 16:01:20 -1095.597894 0.0028 MDMin: 128 16:01:21 -1095.597895 0.0024 MDMin: 129 16:01:21 -1095.597898 0.0017 MDMin: 130 16:01:21 -1095.597897 0.0033 MDMin: 131 16:01:22 -1095.597899 0.0029 MDMin: 132 16:01:22 -1095.597901 0.0019 MDMin: 133 16:01:23 -1095.597903 0.0032 MDMin: 134 16:01:24 -1095.597904 0.0028 MDMin: 135 16:01:24 -1095.597906 0.0020 MDMin: 136 16:01:25 -1095.597907 0.0018 MDMin: 137 16:01:26 -1095.597907 0.0027 MDMin: 138 16:01:27 -1095.597908 0.0023 MDMin: 139 16:01:29 -1095.597909 0.0023 MDMin: 140 16:01:30 -1095.597910 0.0020 MDMin: 141 16:01:32 -1095.597910 0.0025 MDMin: 142 16:01:33 -1095.597911 0.0022 MDMin: 143 16:01:35 -1095.597913 0.0024 MDMin: 144 16:01:36 -1095.597913 0.0021 MDMin: 145 16:01:37 -1095.597914 0.0025 MDMin: 146 16:01:39 -1095.597914 0.0022 MDMin: 147 16:01:40 -1095.597916 0.0024 MDMin: 148 16:01:42 -1095.597916 0.0021 MDMin: 149 16:01:42 -1095.597917 0.0025 MDMin: 150 16:01:43 -1095.597918 0.0021 MDMin: 151 16:01:44 -1095.597919 0.0024 MDMin: 152 16:01:45 -1095.597919 0.0021 MDMin: 153 16:01:46 -1095.597920 0.0024 MDMin: 154 16:01:47 -1095.597921 0.0021 MDMin: 155 16:01:48 -1095.597921 0.0024 MDMin: 156 16:01:49 -1095.597922 0.0021 MDMin: 157 16:01:50 -1095.597923 0.0024 MDMin: 158 16:01:52 -1095.597924 0.0021 MDMin: 159 16:01:53 -1095.597924 0.0024 MDMin: 160 16:01:54 -1095.597925 0.0021 MDMin: 161 16:01:56 -1095.597926 0.0024 MDMin: 162 16:01:57 -1095.597926 0.0021 MDMin: 163 16:01:58 -1095.597927 0.0024 MDMin: 164 16:01:59 -1095.597927 0.0021 MDMin: 165 16:02:00 -1095.597929 0.0024 MDMin: 166 16:02:01 -1095.597929 0.0017 MDMin: 167 16:02:04 -1095.597929 0.0023 MDMin: 168 16:02:06 -1095.597930 0.0019 MDMin: 169 16:02:07 -1095.597930 0.0021 MDMin: 170 16:02:09 -1095.597930 0.0020 MDMin: 171 16:02:10 -1095.597931 0.0021 MDMin: 172 16:02:11 -1095.597931 0.0020 MDMin: 173 16:02:12 -1095.597931 0.0020 MDMin: 174 16:02:14 -1095.597931 0.0020 MDMin: 175 16:02:15 -1095.597932 0.0018 MDMin: 176 16:02:16 -1095.597932 0.0027 MDMin: 177 16:02:17 -1095.597932 0.0023 MDMin: 178 16:02:18 -1095.597934 0.0023 MDMin: 179 16:02:19 -1095.597934 0.0018 MDMin: 180 16:02:20 -1095.597934 0.0022 MDMin: 181 16:02:21 -1095.597935 0.0019 MDMin: 182 16:02:22 -1095.597935 0.0021 MDMin: 183 16:02:23 -1095.597935 0.0020 MDMin: 184 16:02:25 -1095.597935 0.0020 MDMin: 185 16:02:26 -1095.597936 0.0020 MDMin: 186 16:02:27 -1095.597936 0.0020 MDMin: 187 16:02:28 -1095.597936 0.0020 MDMin: 188 16:02:29 -1095.597936 0.0020 MDMin: 189 16:02:29 -1095.597937 0.0020 MDMin: 190 16:02:31 -1095.597937 0.0020 MDMin: 191 16:02:32 -1095.597937 0.0018 MDMin: 192 16:02:33 -1095.597937 0.0027 MDMin: 193 16:02:35 -1095.597938 0.0024 MDMin: 194 16:02:37 -1095.597939 0.0023 MDMin: 195 16:02:38 -1095.597940 0.0018 MDMin: 196 16:02:39 -1095.597940 0.0022 MDMin: 197 16:02:40 -1095.597940 0.0019 MDMin: 198 16:02:41 -1095.597940 0.0021 MDMin: 199 16:02:42 -1095.597941 0.0020 MDMin: 200 16:02:43 -1095.597941 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1095.593710 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5249685643777866 Migration Energy: 0.7673360318367486 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:02:47 -1897.437471 1.7919 MDMin: 1 16:02:49 -1897.670819 1.2806 MDMin: 2 16:02:50 -1897.962506 0.3306 MDMin: 3 16:02:52 -1898.042756 0.1264 MDMin: 4 16:02:53 -1898.052456 0.0665 MDMin: 5 16:02:54 -1898.058964 0.0543 MDMin: 6 16:02:55 -1898.062629 0.1150 MDMin: 7 16:02:57 -1898.064072 0.1103 MDMin: 8 16:02:58 -1898.064701 0.0323 MDMin: 9 16:02:59 -1898.065536 0.0471 MDMin: 10 16:03:00 -1898.066402 0.1120 MDMin: 11 16:03:01 -1898.066893 0.1553 MDMin: 12 16:03:02 -1898.067033 0.0327 MDMin: 13 16:03:03 -1898.067358 0.0404 MDMin: 14 16:03:04 -1898.067702 0.0645 MDMin: 15 16:03:05 -1898.067923 0.0736 MDMin: 16 16:03:07 -1898.068024 0.0171 MDMin: 17 16:03:08 -1898.068181 0.0188 MDMin: 18 16:03:09 -1898.068376 0.0306 MDMin: 19 16:03:10 -1898.068541 0.0545 MDMin: 20 16:03:11 -1898.068609 0.0167 MDMin: 21 16:03:13 -1898.068687 0.0090 MDMin: 22 16:03:14 -1898.068794 0.0132 MDMin: 23 16:03:15 -1898.068913 0.0230 MDMin: 24 16:03:17 -1898.068997 0.0306 MDMin: 25 16:03:18 -1898.069032 0.0069 MDMin: 26 16:03:19 -1898.069091 0.0076 MDMin: 27 16:03:20 -1898.069169 0.0161 MDMin: 28 16:03:21 -1898.069243 0.0402 MDMin: 29 16:03:22 -1898.069272 0.0169 MDMin: 30 16:03:23 -1898.069296 0.0043 MDMin: 31 16:03:24 -1898.069337 0.0047 MDMin: 32 16:03:25 -1898.069392 0.0096 MDMin: 33 16:03:27 -1898.069450 0.0232 MDMin: 34 16:03:28 -1898.069478 0.0191 MDMin: 35 16:03:29 -1898.069491 0.0021 MDMin: 36 16:03:30 -1898.069520 0.0022 MDMin: 37 16:03:32 -1898.069561 0.0043 MDMin: 38 16:03:33 -1898.069610 0.0123 MDMin: 39 16:03:34 -1898.069648 0.0291 MDMin: 40 16:03:36 -1898.069658 0.0061 MDMin: 41 16:03:38 -1898.069683 0.0072 MDMin: 42 16:03:38 -1898.069710 0.0116 MDMin: 43 16:03:40 -1898.069729 0.0138 MDMin: 44 16:03:42 -1898.069741 0.0054 MDMin: 45 16:03:43 -1898.069756 0.0049 MDMin: 46 16:03:43 -1898.069776 0.0069 MDMin: 47 16:03:45 -1898.069796 0.0126 MDMin: 48 16:03:46 -1898.069809 0.0104 MDMin: 49 16:03:48 -1898.069818 0.0037 MDMin: 50 16:03:49 -1898.069831 0.0035 MDMin: 51 16:03:50 -1898.069849 0.0065 MDMin: 52 16:03:50 -1898.069866 0.0123 MDMin: 53 16:03:51 -1898.069876 0.0089 MDMin: 54 16:03:52 -1898.069883 0.0022 MDMin: 55 16:03:53 -1898.069894 0.0026 MDMin: 56 16:03:53 -1898.069908 0.0046 MDMin: 57 16:03:55 -1898.069924 0.0111 MDMin: 58 16:03:56 -1898.069933 0.0099 MDMin: 59 16:03:58 -1898.069940 0.0040 MDMin: 60 16:03:59 -1898.069951 0.0033 MDMin: 61 16:04:00 -1898.069965 0.0022 MDMin: 62 16:04:01 -1898.069981 0.0015 MDMin: 63 16:04:02 -1898.069999 0.0043 MDMin: 64 16:04:03 -1898.070015 0.0199 MDMin: 65 16:04:04 -1898.070017 0.0028 MDMin: 66 16:04:06 -1898.070022 0.0042 MDMin: 67 16:04:07 -1898.070034 0.0056 MDMin: 68 16:04:08 -1898.070040 0.0065 MDMin: 69 16:04:09 -1898.070045 0.0039 MDMin: 70 16:04:11 -1898.070049 0.0029 MDMin: 71 16:04:12 -1898.070054 0.0040 MDMin: 72 16:04:14 -1898.070059 0.0057 MDMin: 73 16:04:15 -1898.070062 0.0056 MDMin: 74 16:04:16 -1898.070065 0.0027 MDMin: 75 16:04:17 -1898.070068 0.0041 MDMin: 76 16:04:18 -1898.070077 0.0030 MDMin: 77 16:04:19 -1898.070083 0.0049 MDMin: 78 16:04:20 -1898.070088 0.0061 MDMin: 79 16:04:22 -1898.070090 0.0022 MDMin: 80 16:04:23 -1898.070092 0.0037 MDMin: 81 16:04:24 -1898.070099 0.0025 MDMin: 82 16:04:25 -1898.070105 0.0033 MDMin: 83 16:04:26 -1898.070107 0.0059 MDMin: 84 16:04:27 -1898.070111 0.0025 MDMin: 85 16:04:28 -1898.070116 0.0021 MDMin: 86 16:04:30 -1898.070120 0.0033 MDMin: 87 16:04:31 -1898.070126 0.0036 MDMin: 88 16:04:32 -1898.070128 0.0050 MDMin: 89 16:04:34 -1898.070132 0.0021 MDMin: 90 16:04:35 -1898.070134 0.0027 MDMin: 91 16:04:37 -1898.070138 0.0024 MDMin: 92 16:04:38 -1898.070141 0.0024 MDMin: 93 16:04:39 -1898.070144 0.0024 MDMin: 94 16:04:41 -1898.070146 0.0024 MDMin: 95 16:04:42 -1898.070150 0.0018 MDMin: 96 16:04:42 -1898.070150 0.0033 MDMin: 97 16:04:43 -1898.070155 0.0021 MDMin: 98 16:04:44 -1898.070158 0.0032 MDMin: 99 16:04:46 -1898.070162 0.0020 MDMin: 100 16:04:48 -1898.070163 0.0028 MDMin: 101 16:04:49 -1898.070166 0.0019 MDMin: 102 16:04:50 -1898.070167 0.0029 MDMin: 103 16:04:51 -1898.070170 0.0020 MDMin: 104 16:04:52 -1898.070171 0.0030 MDMin: 105 16:04:53 -1898.070174 0.0020 MDMin: 106 16:04:55 -1898.070176 0.0030 MDMin: 107 16:04:56 -1898.070179 0.0020 MDMin: 108 16:04:58 -1898.070180 0.0029 MDMin: 109 16:04:59 -1898.070182 0.0020 MDMin: 110 16:05:01 -1898.070184 0.0029 MDMin: 111 16:05:03 -1898.070186 0.0020 MDMin: 112 16:05:04 -1898.070187 0.0029 MDMin: 113 16:05:05 -1898.070189 0.0020 MDMin: 114 16:05:06 -1898.070190 0.0029 MDMin: 115 16:05:08 -1898.070192 0.0021 MDMin: 116 16:05:09 -1898.070193 0.0028 MDMin: 117 16:05:11 -1898.070195 0.0021 MDMin: 118 16:05:12 -1898.070196 0.0028 MDMin: 119 16:05:13 -1898.070198 0.0021 MDMin: 120 16:05:14 -1898.070199 0.0027 MDMin: 121 16:05:16 -1898.070200 0.0021 MDMin: 122 16:05:18 -1898.070201 0.0027 MDMin: 123 16:05:19 -1898.070202 0.0021 MDMin: 124 16:05:21 -1898.070203 0.0026 MDMin: 125 16:05:22 -1898.070204 0.0021 MDMin: 126 16:05:23 -1898.070205 0.0026 MDMin: 127 16:05:24 -1898.070206 0.0021 MDMin: 128 16:05:26 -1898.070207 0.0026 MDMin: 129 16:05:28 -1898.070208 0.0021 MDMin: 130 16:05:29 -1898.070208 0.0026 MDMin: 131 16:05:30 -1898.070209 0.0021 MDMin: 132 16:05:31 -1898.070210 0.0025 MDMin: 133 16:05:32 -1898.070211 0.0021 MDMin: 134 16:05:33 -1898.070211 0.0025 MDMin: 135 16:05:34 -1898.070212 0.0021 MDMin: 136 16:05:34 -1898.070213 0.0025 MDMin: 137 16:05:35 -1898.070213 0.0021 MDMin: 138 16:05:37 -1898.070214 0.0025 MDMin: 139 16:05:37 -1898.070214 0.0021 MDMin: 140 16:05:39 -1898.070215 0.0025 MDMin: 141 16:05:40 -1898.070216 0.0021 MDMin: 142 16:05:42 -1898.070216 0.0024 MDMin: 143 16:05:43 -1898.070217 0.0021 MDMin: 144 16:05:44 -1898.070218 0.0024 MDMin: 145 16:05:45 -1898.070218 0.0021 MDMin: 146 16:05:47 -1898.070218 0.0024 MDMin: 147 16:05:48 -1898.070219 0.0021 MDMin: 148 16:05:50 -1898.070220 0.0024 MDMin: 149 16:05:51 -1898.070220 0.0021 MDMin: 150 16:05:53 -1898.070220 0.0024 MDMin: 151 16:05:54 -1898.070221 0.0021 MDMin: 152 16:05:55 -1898.070222 0.0024 MDMin: 153 16:05:57 -1898.070222 0.0021 MDMin: 154 16:05:58 -1898.070222 0.0024 MDMin: 155 16:06:01 -1898.070223 0.0021 MDMin: 156 16:06:03 -1898.070224 0.0024 MDMin: 157 16:06:04 -1898.070224 0.0021 MDMin: 158 16:06:06 -1898.070224 0.0024 MDMin: 159 16:06:08 -1898.070225 0.0021 MDMin: 160 16:06:09 -1898.070226 0.0024 MDMin: 161 16:06:09 -1898.070226 0.0021 MDMin: 162 16:06:11 -1898.070226 0.0024 MDMin: 163 16:06:12 -1898.070227 0.0021 MDMin: 164 16:06:13 -1898.070228 0.0024 MDMin: 165 16:06:14 -1898.070228 0.0021 MDMin: 166 16:06:16 -1898.070228 0.0024 MDMin: 167 16:06:17 -1898.070229 0.0021 MDMin: 168 16:06:19 -1898.070229 0.0024 MDMin: 169 16:06:20 -1898.070230 0.0021 MDMin: 170 16:06:21 -1898.070230 0.0024 MDMin: 171 16:06:23 -1898.070230 0.0021 MDMin: 172 16:06:25 -1898.070231 0.0024 MDMin: 173 16:06:26 -1898.070232 0.0021 MDMin: 174 16:06:28 -1898.070231 0.0024 MDMin: 175 16:06:29 -1898.070232 0.0021 MDMin: 176 16:06:30 -1898.070233 0.0024 MDMin: 177 16:06:31 -1898.070233 0.0017 MDMin: 178 16:06:32 -1898.070233 0.0024 MDMin: 179 16:06:34 -1898.070234 0.0020 MDMin: 180 16:06:35 -1898.070233 0.0027 MDMin: 181 16:06:36 -1898.070234 0.0023 MDMin: 182 16:06:37 -1898.070235 0.0017 MDMin: 183 16:06:38 -1898.070233 0.0033 MDMin: 184 16:06:40 -1898.070234 0.0029 MDMin: 185 16:06:41 -1898.070236 0.0020 MDMin: 186 16:06:42 -1898.070236 0.0032 MDMin: 187 16:06:44 -1898.070237 0.0028 MDMin: 188 16:06:44 -1898.070239 0.0021 MDMin: 189 16:06:45 -1898.070239 0.0020 MDMin: 190 16:06:47 -1898.070239 0.0021 MDMin: 191 16:06:48 -1898.070239 0.0020 MDMin: 192 16:06:49 -1898.070239 0.0021 MDMin: 193 16:06:50 -1898.070240 0.0020 MDMin: 194 16:06:52 -1898.070240 0.0020 MDMin: 195 16:06:53 -1898.070240 0.0021 MDMin: 196 16:06:54 -1898.070240 0.0020 MDMin: 197 16:06:56 -1898.070240 0.0021 MDMin: 198 16:06:57 -1898.070240 0.0020 MDMin: 199 16:06:57 -1898.070241 0.0020 MDMin: 200 16:06:58 -1898.070241 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1898.066059 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5231623157797003 Migration Energy: 0.7676960320761737 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:07:03 -3017.368643 1.7943 MDMin: 1 16:07:05 -3017.602564 1.2816 MDMin: 2 16:07:06 -3017.894585 0.3307 MDMin: 3 16:07:08 -3017.974766 0.1265 MDMin: 4 16:07:08 -3017.984596 0.0669 MDMin: 5 16:07:09 -3017.991179 0.0542 MDMin: 6 16:07:12 -3017.994897 0.1169 MDMin: 7 16:07:13 -3017.996344 0.1072 MDMin: 8 16:07:14 -3017.996996 0.0344 MDMin: 9 16:07:16 -3017.997860 0.0474 MDMin: 10 16:07:18 -3017.998764 0.1129 MDMin: 11 16:07:19 -3017.999285 0.1551 MDMin: 12 16:07:21 -3017.999443 0.0272 MDMin: 13 16:07:22 -3017.999798 0.0349 MDMin: 14 16:07:23 -3018.000196 0.0610 MDMin: 15 16:07:24 -3018.000473 0.0839 MDMin: 16 16:07:26 -3018.000581 0.0184 MDMin: 17 16:07:27 -3018.000753 0.0200 MDMin: 18 16:07:28 -3018.000965 0.0327 MDMin: 19 16:07:30 -3018.001144 0.0565 MDMin: 20 16:07:31 -3018.001219 0.0175 MDMin: 21 16:07:33 -3018.001304 0.0098 MDMin: 22 16:07:35 -3018.001420 0.0139 MDMin: 23 16:07:36 -3018.001548 0.0242 MDMin: 24 16:07:37 -3018.001634 0.0307 MDMin: 25 16:07:37 -3018.001671 0.0064 MDMin: 26 16:07:39 -3018.001733 0.0073 MDMin: 27 16:07:41 -3018.001813 0.0159 MDMin: 28 16:07:42 -3018.001897 0.0405 MDMin: 29 16:07:44 -3018.001927 0.0176 MDMin: 30 16:07:46 -3018.001950 0.0037 MDMin: 31 16:07:48 -3018.001989 0.0038 MDMin: 32 16:07:49 -3018.002043 0.0072 MDMin: 33 16:07:50 -3018.002101 0.0202 MDMin: 34 16:07:52 -3018.002132 0.0251 MDMin: 35 16:07:53 -3018.002141 0.0076 MDMin: 36 16:07:54 -3018.002166 0.0078 MDMin: 37 16:07:55 -3018.002200 0.0103 MDMin: 38 16:07:56 -3018.002229 0.0148 MDMin: 39 16:07:57 -3018.002248 0.0103 MDMin: 40 16:07:58 -3018.002265 0.0064 MDMin: 41 16:08:00 -3018.002286 0.0068 MDMin: 42 16:08:01 -3018.002310 0.0107 MDMin: 43 16:08:02 -3018.002329 0.0133 MDMin: 44 16:08:04 -3018.002346 0.0070 MDMin: 45 16:08:05 -3018.002363 0.0053 MDMin: 46 16:08:06 -3018.002383 0.0075 MDMin: 47 16:08:07 -3018.002402 0.0114 MDMin: 48 16:08:08 -3018.002416 0.0108 MDMin: 49 16:08:10 -3018.002426 0.0047 MDMin: 50 16:08:11 -3018.002439 0.0047 MDMin: 51 16:08:12 -3018.002455 0.0071 MDMin: 52 16:08:13 -3018.002476 0.0111 MDMin: 53 16:08:15 -3018.002488 0.0089 MDMin: 54 16:08:17 -3018.002497 0.0044 MDMin: 55 16:08:18 -3018.002508 0.0043 MDMin: 56 16:08:19 -3018.002522 0.0069 MDMin: 57 16:08:20 -3018.002535 0.0105 MDMin: 58 16:08:21 -3018.002546 0.0062 MDMin: 59 16:08:22 -3018.002555 0.0037 MDMin: 60 16:08:24 -3018.002566 0.0046 MDMin: 61 16:08:25 -3018.002578 0.0069 MDMin: 62 16:08:27 -3018.002587 0.0084 MDMin: 63 16:08:28 -3018.002596 0.0036 MDMin: 64 16:08:30 -3018.002605 0.0034 MDMin: 65 16:08:31 -3018.002616 0.0052 MDMin: 66 16:08:32 -3018.002628 0.0081 MDMin: 67 16:08:33 -3018.002635 0.0075 MDMin: 68 16:08:35 -3018.002642 0.0035 MDMin: 69 16:08:36 -3018.002649 0.0035 MDMin: 70 16:08:37 -3018.002659 0.0053 MDMin: 71 16:08:38 -3018.002668 0.0073 MDMin: 72 16:08:40 -3018.002676 0.0063 MDMin: 73 16:08:41 -3018.002681 0.0052 MDMin: 74 16:08:42 -3018.002688 0.0047 MDMin: 75 16:08:43 -3018.002694 0.0059 MDMin: 76 16:08:44 -3018.002702 0.0065 MDMin: 77 16:08:45 -3018.002707 0.0063 MDMin: 78 16:08:47 -3018.002713 0.0045 MDMin: 79 16:08:48 -3018.002718 0.0046 MDMin: 80 16:08:50 -3018.002725 0.0051 MDMin: 81 16:08:51 -3018.002729 0.0062 MDMin: 82 16:08:53 -3018.002735 0.0049 MDMin: 83 16:08:55 -3018.002739 0.0044 MDMin: 84 16:08:56 -3018.002745 0.0040 MDMin: 85 16:08:57 -3018.002748 0.0047 MDMin: 86 16:08:59 -3018.002754 0.0045 MDMin: 87 16:09:00 -3018.002757 0.0045 MDMin: 88 16:09:01 -3018.002762 0.0033 MDMin: 89 16:09:02 -3018.002765 0.0036 MDMin: 90 16:09:03 -3018.002770 0.0034 MDMin: 91 16:09:05 -3018.002773 0.0041 MDMin: 92 16:09:06 -3018.002778 0.0031 MDMin: 93 16:09:08 -3018.002781 0.0033 MDMin: 94 16:09:10 -3018.002785 0.0027 MDMin: 95 16:09:11 -3018.002788 0.0025 MDMin: 96 16:09:12 -3018.002792 0.0024 MDMin: 97 16:09:13 -3018.002795 0.0026 MDMin: 98 16:09:14 -3018.002799 0.0025 MDMin: 99 16:09:16 -3018.002802 0.0025 MDMin: 100 16:09:18 -3018.002805 0.0024 MDMin: 101 16:09:19 -3018.002808 0.0025 MDMin: 102 16:09:20 -3018.002811 0.0024 MDMin: 103 16:09:22 -3018.002814 0.0025 MDMin: 104 16:09:23 -3018.002817 0.0025 MDMin: 105 16:09:25 -3018.002820 0.0025 MDMin: 106 16:09:26 -3018.002823 0.0024 MDMin: 107 16:09:28 -3018.002825 0.0025 MDMin: 108 16:09:29 -3018.002828 0.0024 MDMin: 109 16:09:29 -3018.002830 0.0024 MDMin: 110 16:09:31 -3018.002833 0.0024 MDMin: 111 16:09:32 -3018.002835 0.0024 MDMin: 112 16:09:34 -3018.002838 0.0024 MDMin: 113 16:09:35 -3018.002840 0.0024 MDMin: 114 16:09:37 -3018.002842 0.0024 MDMin: 115 16:09:38 -3018.002844 0.0024 MDMin: 116 16:09:39 -3018.002846 0.0024 MDMin: 117 16:09:40 -3018.002848 0.0024 MDMin: 118 16:09:41 -3018.002850 0.0024 MDMin: 119 16:09:42 -3018.002852 0.0024 MDMin: 120 16:09:44 -3018.002853 0.0024 MDMin: 121 16:09:45 -3018.002855 0.0024 MDMin: 122 16:09:46 -3018.002857 0.0024 MDMin: 123 16:09:48 -3018.002859 0.0024 MDMin: 124 16:09:49 -3018.002860 0.0024 MDMin: 125 16:09:50 -3018.002862 0.0024 MDMin: 126 16:09:52 -3018.002863 0.0023 MDMin: 127 16:09:53 -3018.002864 0.0023 MDMin: 128 16:09:54 -3018.002865 0.0023 MDMin: 129 16:09:56 -3018.002867 0.0023 MDMin: 130 16:09:57 -3018.002868 0.0023 MDMin: 131 16:09:59 -3018.002869 0.0023 MDMin: 132 16:10:00 -3018.002870 0.0023 MDMin: 133 16:10:01 -3018.002871 0.0017 MDMin: 134 16:10:02 -3018.002870 0.0032 MDMin: 135 16:10:03 -3018.002873 0.0021 MDMin: 136 16:10:04 -3018.002874 0.0031 MDMin: 137 16:10:05 -3018.002877 0.0019 MDMin: 138 16:10:06 -3018.002877 0.0031 MDMin: 139 16:10:06 -3018.002879 0.0020 MDMin: 140 16:10:07 -3018.002880 0.0030 MDMin: 141 16:10:07 -3018.002882 0.0020 MDMin: 142 16:10:08 -3018.002882 0.0030 MDMin: 143 16:10:09 -3018.002884 0.0021 MDMin: 144 16:10:10 -3018.002885 0.0029 MDMin: 145 16:10:11 -3018.002887 0.0021 MDMin: 146 16:10:12 -3018.002886 0.0029 MDMin: 147 16:10:13 -3018.002888 0.0021 MDMin: 148 16:10:14 -3018.002888 0.0028 MDMin: 149 16:10:15 -3018.002890 0.0021 MDMin: 150 16:10:15 -3018.002890 0.0028 MDMin: 151 16:10:16 -3018.002891 0.0021 MDMin: 152 16:10:17 -3018.002892 0.0028 MDMin: 153 16:10:18 -3018.002893 0.0021 MDMin: 154 16:10:19 -3018.002893 0.0027 MDMin: 155 16:10:19 -3018.002894 0.0021 MDMin: 156 16:10:20 -3018.002894 0.0027 MDMin: 157 16:10:21 -3018.002896 0.0021 MDMin: 158 16:10:21 -3018.002895 0.0027 MDMin: 159 16:10:22 -3018.002897 0.0021 MDMin: 160 16:10:23 -3018.002897 0.0026 MDMin: 161 16:10:23 -3018.002898 0.0021 MDMin: 162 16:10:24 -3018.002898 0.0026 MDMin: 163 16:10:25 -3018.002899 0.0021 MDMin: 164 16:10:26 -3018.002899 0.0026 MDMin: 165 16:10:27 -3018.002900 0.0021 MDMin: 166 16:10:27 -3018.002900 0.0026 MDMin: 167 16:10:28 -3018.002901 0.0021 MDMin: 168 16:10:29 -3018.002901 0.0026 MDMin: 169 16:10:30 -3018.002901 0.0021 MDMin: 170 16:10:31 -3018.002902 0.0025 MDMin: 171 16:10:31 -3018.002902 0.0021 MDMin: 172 16:10:32 -3018.002902 0.0025 MDMin: 173 16:10:33 -3018.002903 0.0021 MDMin: 174 16:10:34 -3018.002903 0.0025 MDMin: 175 16:10:35 -3018.002904 0.0021 MDMin: 176 16:10:36 -3018.002904 0.0025 MDMin: 177 16:10:36 -3018.002904 0.0021 MDMin: 178 16:10:37 -3018.002905 0.0025 MDMin: 179 16:10:38 -3018.002905 0.0021 MDMin: 180 16:10:38 -3018.002905 0.0025 MDMin: 181 16:10:39 -3018.002906 0.0021 MDMin: 182 16:10:40 -3018.002906 0.0025 MDMin: 183 16:10:41 -3018.002906 0.0021 MDMin: 184 16:10:42 -3018.002906 0.0025 MDMin: 185 16:10:43 -3018.002907 0.0021 MDMin: 186 16:10:43 -3018.002907 0.0024 MDMin: 187 16:10:44 -3018.002908 0.0021 MDMin: 188 16:10:45 -3018.002907 0.0024 MDMin: 189 16:10:45 -3018.002908 0.0021 MDMin: 190 16:10:46 -3018.002908 0.0024 MDMin: 191 16:10:47 -3018.002909 0.0021 MDMin: 192 16:10:47 -3018.002908 0.0024 MDMin: 193 16:10:48 -3018.002909 0.0021 MDMin: 194 16:10:49 -3018.002909 0.0024 MDMin: 195 16:10:50 -3018.002910 0.0021 MDMin: 196 16:10:50 -3018.002909 0.0024 MDMin: 197 16:10:51 -3018.002910 0.0021 MDMin: 198 16:10:52 -3018.002910 0.0024 MDMin: 199 16:10:52 -3018.002911 0.0021 MDMin: 200 16:10:53 -3018.002910 0.0024 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3017.998745 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5223300725710942 Migration Energy: 0.7677617567023844 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7673360318367486, 1.5249685643777866] [6, 0.7676960320761737, 1.5231623157797003] [7, 0.7677617567023844, 1.5223300725710942] [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: [0.7673360318367486, 0.7676960320761737] Fitting Results: (array([ 0.76819054, -0.10681326]), 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: [0.7676960320761737, 0.7677617567023844] Fitting Results: (array([ 0.76787354, -0.03834178]), 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: [0.7673360318367486, 0.7676960320761737, 0.7677617567023844] Fitting Results: (array([ 0.76804843, -0.08693845]), array([3.8975899e-09]), 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: [1.5249685643777866, 1.5231623157797003] Fitting Results: (array([1.52068121, 0.53591991]), 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: [1.5231623157797003, 1.5223300725710942] Fitting Results: (array([1.5209146 , 0.48550579]), 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: [1.5249685643777866, 1.5231623157797003, 1.5223300725710942] Fitting Results: (array([1.52078584, 0.52128651]), array([2.11291125e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.767873540318617, 0.0001748883351420094] Vacancy Formation Energy: [1.5209146038068506, 0.00012876665093997097] 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" 0.767873540318617 "source-unit" "eV" "source-std-uncert-value" 0.0001748883351420094 } "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" 2.50016216016375 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621601637494 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747711077159 "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" [ "Co" ] } } { "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" 1.5209146038068506 "source-unit" "eV" "source-std-uncert-value" 0.00012876665093997097 } "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" 2.50016216016375 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621601637494 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747711077159 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.818361566461178 "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" 2.50016216016375 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5001621601637494 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747711077159 "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" [ "Co" ] } } ]