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_JeongParkDo_2018_PdCo__MO_101997554790_002 hcp [2.50016216872027, 4.082747725049898] 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 15:59:01 -1094.968802 1.7887 MDMin: 1 15:59:02 -1095.201259 1.2796 MDMin: 2 15:59:03 -1095.492129 0.3322 MDMin: 3 15:59:05 -1095.571443 0.1267 MDMin: 4 15:59:05 -1095.580958 0.0654 MDMin: 5 15:59:06 -1095.587518 0.0563 MDMin: 6 15:59:06 -1095.591158 0.1099 MDMin: 7 15:59:07 -1095.592469 0.1234 MDMin: 8 15:59:09 -1095.592953 0.0316 MDMin: 9 15:59:10 -1095.593678 0.0347 MDMin: 10 15:59:10 -1095.594452 0.0717 MDMin: 11 15:59:11 -1095.594979 0.1317 MDMin: 12 15:59:12 -1095.595115 0.0267 MDMin: 13 15:59:13 -1095.595370 0.0226 MDMin: 14 15:59:13 -1095.595656 0.0340 MDMin: 15 15:59:14 -1095.595875 0.0488 MDMin: 16 15:59:15 -1095.595976 0.0243 MDMin: 17 15:59:15 -1095.596099 0.0180 MDMin: 18 15:59:17 -1095.596251 0.0268 MDMin: 19 15:59:17 -1095.596390 0.0499 MDMin: 20 15:59:19 -1095.596464 0.0279 MDMin: 21 15:59:20 -1095.596527 0.0120 MDMin: 22 15:59:21 -1095.596616 0.0119 MDMin: 23 15:59:22 -1095.596723 0.0187 MDMin: 24 15:59:23 -1095.596814 0.0309 MDMin: 25 15:59:25 -1095.596859 0.0107 MDMin: 26 15:59:26 -1095.596911 0.0074 MDMin: 27 15:59:27 -1095.596981 0.0080 MDMin: 28 15:59:28 -1095.597059 0.0139 MDMin: 29 15:59:29 -1095.597118 0.0212 MDMin: 30 15:59:30 -1095.597146 0.0082 MDMin: 31 15:59:31 -1095.597185 0.0087 MDMin: 32 15:59:32 -1095.597235 0.0163 MDMin: 33 15:59:33 -1095.597280 0.0278 MDMin: 34 15:59:34 -1095.597301 0.0118 MDMin: 35 15:59:34 -1095.597324 0.0059 MDMin: 36 15:59:35 -1095.597357 0.0081 MDMin: 37 15:59:36 -1095.597395 0.0141 MDMin: 38 15:59:37 -1095.597424 0.0196 MDMin: 39 15:59:38 -1095.597438 0.0041 MDMin: 40 15:59:39 -1095.597459 0.0037 MDMin: 41 15:59:41 -1095.597487 0.0061 MDMin: 42 15:59:42 -1095.597519 0.0137 MDMin: 43 15:59:42 -1095.597537 0.0147 MDMin: 44 15:59:43 -1095.597545 0.0013 MDMin: 45 15:59:44 -1095.597561 0.0013 MDMin: 46 15:59:45 -1095.597585 0.0018 MDMin: 47 15:59:47 -1095.597613 0.0055 MDMin: 48 15:59:47 -1095.597640 0.0186 MDMin: 49 15:59:48 -1095.597646 0.0040 MDMin: 50 15:59:49 -1095.597653 0.0015 MDMin: 51 15:59:50 -1095.597664 0.0018 MDMin: 52 15:59:51 -1095.597679 0.0039 MDMin: 53 15:59:53 -1095.597695 0.0099 MDMin: 54 15:59:54 -1095.597701 0.0082 MDMin: 55 15:59:55 -1095.597704 0.0016 MDMin: 56 15:59:55 -1095.597711 0.0014 MDMin: 57 15:59:56 -1095.597721 0.0027 MDMin: 58 15:59:57 -1095.597732 0.0063 MDMin: 59 15:59:58 -1095.597739 0.0091 MDMin: 60 15:59:59 -1095.597741 0.0021 MDMin: 61 15:59:59 -1095.597747 0.0020 MDMin: 62 16:00:00 -1095.597754 0.0036 MDMin: 63 16:00:01 -1095.597760 0.0059 MDMin: 64 16:00:03 -1095.597764 0.0035 MDMin: 65 16:00:04 -1095.597767 0.0015 MDMin: 66 16:00:05 -1095.597771 0.0018 MDMin: 67 16:00:06 -1095.597777 0.0031 MDMin: 68 16:00:07 -1095.597782 0.0055 MDMin: 69 16:00:08 -1095.597784 0.0043 MDMin: 70 16:00:09 -1095.597790 0.0037 MDMin: 71 16:00:09 -1095.597797 0.0028 MDMin: 72 16:00:10 -1095.597804 0.0028 MDMin: 73 16:00:11 -1095.597809 0.0059 MDMin: 74 16:00:12 -1095.597811 0.0012 MDMin: 75 16:00:13 -1095.597813 0.0011 MDMin: 76 16:00:14 -1095.597816 0.0012 MDMin: 77 16:00:15 -1095.597818 0.0041 MDMin: 78 16:00:16 -1095.597825 0.0030 MDMin: 79 16:00:17 -1095.597829 0.0024 MDMin: 80 16:00:18 -1095.597832 0.0019 MDMin: 81 16:00:18 -1095.597834 0.0017 MDMin: 82 16:00:19 -1095.597836 0.0021 MDMin: 83 16:00:20 -1095.597838 0.0021 MDMin: 84 16:00:21 -1095.597840 0.0016 MDMin: 85 16:00:22 -1095.597840 0.0040 MDMin: 86 16:00:23 -1095.597845 0.0029 MDMin: 87 16:00:25 -1095.597850 0.0021 MDMin: 88 16:00:26 -1095.597854 0.0026 MDMin: 89 16:00:27 -1095.597855 0.0046 MDMin: 90 16:00:28 -1095.597857 0.0032 MDMin: 91 16:00:29 -1095.597861 0.0023 MDMin: 92 16:00:30 -1095.597864 0.0024 MDMin: 93 16:00:32 -1095.597866 0.0035 MDMin: 94 16:00:33 -1095.597868 0.0029 MDMin: 95 16:00:34 -1095.597872 0.0022 MDMin: 96 16:00:35 -1095.597873 0.0021 MDMin: 97 16:00:36 -1095.597874 0.0023 MDMin: 98 16:00:37 -1095.597875 0.0021 MDMin: 99 16:00:38 -1095.597876 0.0022 MDMin: 100 16:00:39 -1095.597877 0.0017 MDMin: 101 16:00:40 -1095.597878 0.0030 MDMin: 102 16:00:42 -1095.597880 0.0024 MDMin: 103 16:00:42 -1095.597883 0.0025 MDMin: 104 16:00:43 -1095.597884 0.0018 MDMin: 105 16:00:44 -1095.597884 0.0025 MDMin: 106 16:00:45 -1095.597886 0.0019 MDMin: 107 16:00:46 -1095.597887 0.0028 MDMin: 108 16:00:48 -1095.597888 0.0024 MDMin: 109 16:00:50 -1095.597890 0.0023 MDMin: 110 16:00:50 -1095.597891 0.0018 MDMin: 111 16:00:52 -1095.597891 0.0024 MDMin: 112 16:00:52 -1095.597893 0.0019 MDMin: 113 16:00:53 -1095.597893 0.0028 MDMin: 114 16:00:55 -1095.597894 0.0024 MDMin: 115 16:00:56 -1095.597897 0.0023 MDMin: 116 16:00:57 -1095.597897 0.0018 MDMin: 117 16:00:58 -1095.597898 0.0023 MDMin: 118 16:00:59 -1095.597899 0.0019 MDMin: 119 16:01:00 -1095.597899 0.0022 MDMin: 120 16:01:01 -1095.597900 0.0020 MDMin: 121 16:01:02 -1095.597900 0.0021 MDMin: 122 16:01:04 -1095.597901 0.0020 MDMin: 123 16:01:05 -1095.597902 0.0021 MDMin: 124 16:01:06 -1095.597903 0.0018 MDMin: 125 16:01:06 -1095.597903 0.0028 MDMin: 126 16:01:08 -1095.597904 0.0025 MDMin: 127 16:01:09 -1095.597906 0.0017 MDMin: 128 16:01:10 -1095.597906 0.0033 MDMin: 129 16:01:11 -1095.597907 0.0029 MDMin: 130 16:01:12 -1095.597910 0.0019 MDMin: 131 16:01:14 -1095.597911 0.0032 MDMin: 132 16:01:15 -1095.597913 0.0028 MDMin: 133 16:01:16 -1095.597915 0.0020 MDMin: 134 16:01:17 -1095.597915 0.0018 MDMin: 135 16:01:18 -1095.597916 0.0027 MDMin: 136 16:01:20 -1095.597916 0.0023 MDMin: 137 16:01:21 -1095.597918 0.0023 MDMin: 138 16:01:22 -1095.597919 0.0020 MDMin: 139 16:01:23 -1095.597919 0.0025 MDMin: 140 16:01:25 -1095.597920 0.0022 MDMin: 141 16:01:26 -1095.597921 0.0024 MDMin: 142 16:01:27 -1095.597922 0.0021 MDMin: 143 16:01:28 -1095.597922 0.0025 MDMin: 144 16:01:30 -1095.597923 0.0022 MDMin: 145 16:01:30 -1095.597924 0.0024 MDMin: 146 16:01:31 -1095.597925 0.0021 MDMin: 147 16:01:32 -1095.597926 0.0025 MDMin: 148 16:01:33 -1095.597926 0.0021 MDMin: 149 16:01:34 -1095.597927 0.0024 MDMin: 150 16:01:35 -1095.597928 0.0021 MDMin: 151 16:01:36 -1095.597929 0.0025 MDMin: 152 16:01:37 -1095.597929 0.0021 MDMin: 153 16:01:38 -1095.597930 0.0024 MDMin: 154 16:01:39 -1095.597931 0.0021 MDMin: 155 16:01:39 -1095.597932 0.0024 MDMin: 156 16:01:41 -1095.597932 0.0021 MDMin: 157 16:01:42 -1095.597933 0.0024 MDMin: 158 16:01:43 -1095.597934 0.0021 MDMin: 159 16:01:44 -1095.597935 0.0024 MDMin: 160 16:01:45 -1095.597935 0.0021 MDMin: 161 16:01:46 -1095.597936 0.0024 MDMin: 162 16:01:47 -1095.597936 0.0021 MDMin: 163 16:01:47 -1095.597937 0.0024 MDMin: 164 16:01:48 -1095.597938 0.0017 MDMin: 165 16:01:48 -1095.597938 0.0023 MDMin: 166 16:01:48 -1095.597939 0.0019 MDMin: 167 16:01:49 -1095.597939 0.0022 MDMin: 168 16:01:49 -1095.597939 0.0020 MDMin: 169 16:01:50 -1095.597940 0.0021 MDMin: 170 16:01:51 -1095.597940 0.0020 MDMin: 171 16:01:51 -1095.597940 0.0018 MDMin: 172 16:01:52 -1095.597940 0.0027 MDMin: 173 16:01:53 -1095.597941 0.0024 MDMin: 174 16:01:54 -1095.597942 0.0023 MDMin: 175 16:01:55 -1095.597943 0.0018 MDMin: 176 16:01:56 -1095.597943 0.0022 MDMin: 177 16:01:58 -1095.597943 0.0019 MDMin: 178 16:01:59 -1095.597943 0.0021 MDMin: 179 16:02:00 -1095.597944 0.0020 MDMin: 180 16:02:01 -1095.597944 0.0020 MDMin: 181 16:02:02 -1095.597944 0.0020 MDMin: 182 16:02:03 -1095.597944 0.0020 MDMin: 183 16:02:04 -1095.597945 0.0020 MDMin: 184 16:02:05 -1095.597945 0.0020 MDMin: 185 16:02:07 -1095.597945 0.0020 MDMin: 186 16:02:09 -1095.597945 0.0020 MDMin: 187 16:02:10 -1095.597946 0.0018 MDMin: 188 16:02:11 -1095.597945 0.0027 MDMin: 189 16:02:12 -1095.597946 0.0024 MDMin: 190 16:02:12 -1095.597947 0.0023 MDMin: 191 16:02:12 -1095.597948 0.0018 MDMin: 192 16:02:13 -1095.597948 0.0022 MDMin: 193 16:02:14 -1095.597949 0.0019 MDMin: 194 16:02:15 -1095.597949 0.0021 MDMin: 195 16:02:16 -1095.597949 0.0020 MDMin: 196 16:02:17 -1095.597949 0.0020 MDMin: 197 16:02:18 -1095.597949 0.0020 MDMin: 198 16:02:18 -1095.597950 0.0020 MDMin: 199 16:02:20 -1095.597950 0.0020 MDMin: 200 16:02:21 -1095.597950 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1095.593708 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5276652919310436 Migration Energy: 0.764641794038198 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:02:24 -1897.438285 1.7920 MDMin: 1 16:02:24 -1897.671585 1.2806 MDMin: 2 16:02:24 -1897.962870 0.3317 MDMin: 3 16:02:25 -1898.042797 0.1272 MDMin: 4 16:02:26 -1898.052472 0.0656 MDMin: 5 16:02:26 -1898.058989 0.0544 MDMin: 6 16:02:27 -1898.062683 0.1110 MDMin: 7 16:02:29 -1898.064133 0.1124 MDMin: 8 16:02:31 -1898.064741 0.0298 MDMin: 9 16:02:32 -1898.065571 0.0441 MDMin: 10 16:02:33 -1898.066445 0.1050 MDMin: 11 16:02:34 -1898.066966 0.1611 MDMin: 12 16:02:36 -1898.067101 0.0347 MDMin: 13 16:02:37 -1898.067422 0.0427 MDMin: 14 16:02:39 -1898.067747 0.0643 MDMin: 15 16:02:40 -1898.067953 0.0685 MDMin: 16 16:02:41 -1898.068059 0.0199 MDMin: 17 16:02:42 -1898.068212 0.0204 MDMin: 18 16:02:44 -1898.068398 0.0329 MDMin: 19 16:02:45 -1898.068551 0.0542 MDMin: 20 16:02:46 -1898.068619 0.0148 MDMin: 21 16:02:47 -1898.068700 0.0091 MDMin: 22 16:02:48 -1898.068808 0.0138 MDMin: 23 16:02:49 -1898.068924 0.0241 MDMin: 24 16:02:50 -1898.069000 0.0280 MDMin: 25 16:02:51 -1898.069036 0.0059 MDMin: 26 16:02:52 -1898.069096 0.0065 MDMin: 27 16:02:53 -1898.069176 0.0150 MDMin: 28 16:02:55 -1898.069256 0.0375 MDMin: 29 16:02:57 -1898.069288 0.0244 MDMin: 30 16:02:57 -1898.069307 0.0024 MDMin: 31 16:02:58 -1898.069346 0.0020 MDMin: 32 16:02:59 -1898.069401 0.0038 MDMin: 33 16:03:00 -1898.069470 0.0119 MDMin: 34 16:03:01 -1898.069533 0.0427 MDMin: 35 16:03:02 -1898.069547 0.0058 MDMin: 36 16:03:04 -1898.069568 0.0033 MDMin: 37 16:03:05 -1898.069600 0.0049 MDMin: 38 16:03:06 -1898.069639 0.0106 MDMin: 39 16:03:08 -1898.069669 0.0208 MDMin: 40 16:03:09 -1898.069683 0.0046 MDMin: 41 16:03:09 -1898.069705 0.0039 MDMin: 42 16:03:11 -1898.069733 0.0043 MDMin: 43 16:03:11 -1898.069764 0.0105 MDMin: 44 16:03:13 -1898.069787 0.0196 MDMin: 45 16:03:14 -1898.069794 0.0026 MDMin: 46 16:03:15 -1898.069809 0.0026 MDMin: 47 16:03:16 -1898.069830 0.0054 MDMin: 48 16:03:17 -1898.069852 0.0123 MDMin: 49 16:03:18 -1898.069864 0.0116 MDMin: 50 16:03:19 -1898.069870 0.0010 Optimization terminated successfully. Current function value: 1898.065738 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5257848251728774 Migration Energy: 0.7653948350275641 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:03:27 -3017.369058 1.7947 MDMin: 1 16:03:28 -3017.603014 1.2818 MDMin: 2 16:03:29 -3017.894743 0.3317 MDMin: 3 16:03:30 -3017.974734 0.1271 MDMin: 4 16:03:32 -3017.984601 0.0656 MDMin: 5 16:03:33 -3017.991182 0.0547 MDMin: 6 16:03:35 -3017.994900 0.1131 MDMin: 7 16:03:36 -3017.996366 0.1067 MDMin: 8 16:03:37 -3017.997020 0.0347 MDMin: 9 16:03:39 -3017.997884 0.0468 MDMin: 10 16:03:40 -3017.998785 0.1122 MDMin: 11 16:03:42 -3017.999305 0.1550 MDMin: 12 16:03:44 -3017.999465 0.0256 MDMin: 13 16:03:45 -3017.999819 0.0335 MDMin: 14 16:03:47 -3018.000218 0.0596 MDMin: 15 16:03:48 -3018.000501 0.0869 MDMin: 16 16:03:49 -3018.000609 0.0201 MDMin: 17 16:03:52 -3018.000778 0.0203 MDMin: 18 16:03:54 -3018.000986 0.0332 MDMin: 19 16:03:55 -3018.001162 0.0574 MDMin: 20 16:03:58 -3018.001238 0.0168 MDMin: 21 16:04:00 -3018.001322 0.0094 MDMin: 22 16:04:02 -3018.001436 0.0132 MDMin: 23 16:04:04 -3018.001561 0.0228 MDMin: 24 16:04:06 -3018.001647 0.0293 MDMin: 25 16:04:07 -3018.001684 0.0066 MDMin: 26 16:04:10 -3018.001744 0.0070 MDMin: 27 16:04:11 -3018.001832 0.0153 MDMin: 28 16:04:13 -3018.001912 0.0387 MDMin: 29 16:04:15 -3018.001942 0.0213 MDMin: 30 16:04:15 -3018.001962 0.0030 MDMin: 31 16:04:16 -3018.002000 0.0027 MDMin: 32 16:04:16 -3018.002053 0.0045 MDMin: 33 16:04:18 -3018.002124 0.0102 MDMin: 34 16:04:19 -3018.002180 0.0282 MDMin: 35 16:04:21 -3018.002194 0.0041 MDMin: 36 16:04:22 -3018.002220 0.0036 MDMin: 37 16:04:23 -3018.002254 0.0032 MDMin: 38 16:04:25 -3018.002295 0.0077 MDMin: 39 16:04:27 -3018.002330 0.0207 MDMin: 40 16:04:28 -3018.002345 0.0045 MDMin: 41 16:04:30 -3018.002362 0.0032 MDMin: 42 16:04:32 -3018.002384 0.0032 MDMin: 43 16:04:34 -3018.002411 0.0064 MDMin: 44 16:04:35 -3018.002434 0.0118 MDMin: 45 16:04:37 -3018.002447 0.0037 MDMin: 46 16:04:38 -3018.002460 0.0028 MDMin: 47 16:04:39 -3018.002477 0.0036 MDMin: 48 16:04:41 -3018.002496 0.0091 MDMin: 49 16:04:42 -3018.002510 0.0160 MDMin: 50 16:04:42 -3018.002519 0.0041 MDMin: 51 16:04:44 -3018.002531 0.0044 MDMin: 52 16:04:45 -3018.002546 0.0082 MDMin: 53 16:04:46 -3018.002559 0.0170 MDMin: 54 16:04:47 -3018.002569 0.0092 MDMin: 55 16:04:48 -3018.002576 0.0039 MDMin: 56 16:04:49 -3018.002586 0.0044 MDMin: 57 16:04:51 -3018.002598 0.0083 MDMin: 58 16:04:52 -3018.002612 0.0124 MDMin: 59 16:04:53 -3018.002618 0.0067 MDMin: 60 16:04:54 -3018.002624 0.0037 MDMin: 61 16:04:55 -3018.002634 0.0041 MDMin: 62 16:04:56 -3018.002644 0.0069 MDMin: 63 16:04:58 -3018.002655 0.0092 MDMin: 64 16:04:59 -3018.002661 0.0057 MDMin: 65 16:05:00 -3018.002667 0.0032 MDMin: 66 16:05:01 -3018.002674 0.0037 MDMin: 67 16:05:03 -3018.002684 0.0056 MDMin: 68 16:05:04 -3018.002691 0.0079 MDMin: 69 16:05:05 -3018.002697 0.0043 MDMin: 70 16:05:07 -3018.002703 0.0032 MDMin: 71 16:05:08 -3018.002708 0.0043 MDMin: 72 16:05:10 -3018.002717 0.0053 MDMin: 73 16:05:11 -3018.002722 0.0059 MDMin: 74 16:05:13 -3018.002728 0.0032 MDMin: 75 16:05:14 -3018.002733 0.0031 MDMin: 76 16:05:15 -3018.002740 0.0035 MDMin: 77 16:05:16 -3018.002745 0.0039 MDMin: 78 16:05:18 -3018.002751 0.0036 MDMin: 79 16:05:19 -3018.002754 0.0040 MDMin: 80 16:05:20 -3018.002760 0.0036 MDMin: 81 16:05:22 -3018.002765 0.0038 MDMin: 82 16:05:23 -3018.002770 0.0033 MDMin: 83 16:05:24 -3018.002774 0.0026 MDMin: 84 16:05:26 -3018.002778 0.0024 MDMin: 85 16:05:28 -3018.002783 0.0026 MDMin: 86 16:05:29 -3018.002787 0.0028 MDMin: 87 16:05:31 -3018.002792 0.0026 MDMin: 88 16:05:32 -3018.002796 0.0025 MDMin: 89 16:05:33 -3018.002800 0.0025 MDMin: 90 16:05:34 -3018.002803 0.0025 MDMin: 91 16:05:36 -3018.002807 0.0025 MDMin: 92 16:05:38 -3018.002811 0.0025 MDMin: 93 16:05:38 -3018.002815 0.0025 MDMin: 94 16:05:40 -3018.002818 0.0025 MDMin: 95 16:05:42 -3018.002821 0.0025 MDMin: 96 16:05:43 -3018.002824 0.0025 MDMin: 97 16:05:44 -3018.002828 0.0024 MDMin: 98 16:05:47 -3018.002830 0.0024 MDMin: 99 16:05:49 -3018.002833 0.0024 MDMin: 100 16:05:50 -3018.002835 0.0024 MDMin: 101 16:05:51 -3018.002838 0.0024 MDMin: 102 16:05:52 -3018.002840 0.0024 MDMin: 103 16:05:53 -3018.002843 0.0024 MDMin: 104 16:05:55 -3018.002844 0.0024 MDMin: 105 16:05:56 -3018.002847 0.0017 MDMin: 106 16:05:57 -3018.002847 0.0032 MDMin: 107 16:05:58 -3018.002851 0.0026 MDMin: 108 16:06:00 -3018.002853 0.0032 MDMin: 109 16:06:01 -3018.002855 0.0019 MDMin: 110 16:06:02 -3018.002856 0.0026 MDMin: 111 16:06:04 -3018.002859 0.0023 MDMin: 112 16:06:06 -3018.002860 0.0025 MDMin: 113 16:06:07 -3018.002863 0.0024 MDMin: 114 16:06:08 -3018.002864 0.0025 MDMin: 115 16:06:10 -3018.002866 0.0018 MDMin: 116 16:06:12 -3018.002866 0.0033 MDMin: 117 16:06:13 -3018.002870 0.0021 MDMin: 118 16:06:15 -3018.002871 0.0032 MDMin: 119 16:06:18 -3018.002874 0.0020 MDMin: 120 16:06:20 -3018.002875 0.0028 MDMin: 121 16:06:22 -3018.002877 0.0019 MDMin: 122 16:06:25 -3018.002877 0.0029 MDMin: 123 16:06:26 -3018.002880 0.0019 MDMin: 124 16:06:28 -3018.002880 0.0031 MDMin: 125 16:06:29 -3018.002882 0.0020 MDMin: 126 16:06:31 -3018.002883 0.0030 MDMin: 127 16:06:32 -3018.002885 0.0020 MDMin: 128 16:06:33 -3018.002885 0.0029 MDMin: 129 16:06:34 -3018.002888 0.0020 MDMin: 130 16:06:35 -3018.002888 0.0030 MDMin: 131 16:06:36 -3018.002890 0.0020 MDMin: 132 16:06:38 -3018.002890 0.0030 MDMin: 133 16:06:39 -3018.002893 0.0020 MDMin: 134 16:06:40 -3018.002892 0.0030 MDMin: 135 16:06:41 -3018.002894 0.0020 MDMin: 136 16:06:43 -3018.002895 0.0029 MDMin: 137 16:06:44 -3018.002897 0.0020 MDMin: 138 16:06:45 -3018.002897 0.0029 MDMin: 139 16:06:46 -3018.002898 0.0021 MDMin: 140 16:06:47 -3018.002899 0.0029 MDMin: 141 16:06:48 -3018.002901 0.0021 MDMin: 142 16:06:49 -3018.002900 0.0028 MDMin: 143 16:06:50 -3018.002902 0.0021 MDMin: 144 16:06:51 -3018.002903 0.0028 MDMin: 145 16:06:53 -3018.002904 0.0021 MDMin: 146 16:06:54 -3018.002904 0.0028 MDMin: 147 16:06:55 -3018.002905 0.0021 MDMin: 148 16:06:56 -3018.002906 0.0027 MDMin: 149 16:06:57 -3018.002907 0.0018 MDMin: 150 16:06:58 -3018.002906 0.0025 MDMin: 151 16:07:00 -3018.002907 0.0019 MDMin: 152 16:07:01 -3018.002907 0.0029 MDMin: 153 16:07:02 -3018.002908 0.0022 MDMin: 154 16:07:04 -3018.002909 0.0026 MDMin: 155 16:07:05 -3018.002910 0.0018 MDMin: 156 16:07:06 -3018.002909 0.0025 MDMin: 157 16:07:06 -3018.002910 0.0019 MDMin: 158 16:07:07 -3018.002910 0.0023 MDMin: 159 16:07:09 -3018.002911 0.0019 MDMin: 160 16:07:10 -3018.002910 0.0029 MDMin: 161 16:07:11 -3018.002911 0.0023 MDMin: 162 16:07:12 -3018.002912 0.0026 MDMin: 163 16:07:12 -3018.002913 0.0017 MDMin: 164 16:07:13 -3018.002912 0.0025 MDMin: 165 16:07:15 -3018.002913 0.0019 MDMin: 166 16:07:16 -3018.002913 0.0023 MDMin: 167 16:07:16 -3018.002914 0.0020 MDMin: 168 16:07:17 -3018.002914 0.0022 MDMin: 169 16:07:18 -3018.002914 0.0021 MDMin: 170 16:07:19 -3018.002914 0.0022 MDMin: 171 16:07:20 -3018.002915 0.0021 MDMin: 172 16:07:21 -3018.002914 0.0021 MDMin: 173 16:07:23 -3018.002915 0.0021 MDMin: 174 16:07:24 -3018.002915 0.0021 MDMin: 175 16:07:25 -3018.002915 0.0021 MDMin: 176 16:07:26 -3018.002915 0.0021 MDMin: 177 16:07:27 -3018.002916 0.0021 MDMin: 178 16:07:28 -3018.002916 0.0021 MDMin: 179 16:07:29 -3018.002916 0.0021 MDMin: 180 16:07:30 -3018.002916 0.0021 MDMin: 181 16:07:31 -3018.002916 0.0021 MDMin: 182 16:07:32 -3018.002916 0.0021 MDMin: 183 16:07:33 -3018.002917 0.0021 MDMin: 184 16:07:34 -3018.002917 0.0021 MDMin: 185 16:07:35 -3018.002917 0.0021 MDMin: 186 16:07:37 -3018.002917 0.0021 MDMin: 187 16:07:37 -3018.002917 0.0021 MDMin: 188 16:07:39 -3018.002918 0.0021 MDMin: 189 16:07:40 -3018.002918 0.0021 MDMin: 190 16:07:42 -3018.002918 0.0021 MDMin: 191 16:07:44 -3018.002918 0.0021 MDMin: 192 16:07:45 -3018.002918 0.0021 MDMin: 193 16:07:46 -3018.002918 0.0021 MDMin: 194 16:07:47 -3018.002919 0.0021 MDMin: 195 16:07:48 -3018.002919 0.0021 MDMin: 196 16:07:49 -3018.002919 0.0021 MDMin: 197 16:07:50 -3018.002919 0.0021 MDMin: 198 16:07:52 -3018.002919 0.0021 MDMin: 199 16:07:53 -3018.002919 0.0021 MDMin: 200 16:07:53 -3018.002919 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3017.998740 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5249030822087661 Migration Energy: 0.7651929220278362 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.764641794038198, 1.5276652919310436] [6, 0.7653948350275641, 1.5257848251728774] [7, 0.7651929220278362, 1.5249030822087661] [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: [0.764641794038198, 0.7653948350275641] Fitting Results: (array([ 0.76642923, -0.22342974]), 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: [0.7653948350275641, 0.7651929220278362] Fitting Results: (array([0.76484951, 0.11779 ]), 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: [0.764641794038198, 0.7653948350275641, 0.7651929220278362] Fitting Results: (array([ 0.76572105, -0.12438594]), array([9.67932461e-08]), 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: [1.5276652919310436, 1.5257848251728774] Fitting Results: (array([1.52320177, 0.55794069]), 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: [1.5257848251728774, 1.5249030822087661] Fitting Results: (array([1.52340342, 0.51438246]), 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: [1.5276652919310436, 1.5257848251728774, 1.5249030822087661] Fitting Results: (array([1.52329217, 0.5452973 ]), array([1.57731006e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7648495109416847, 0.0008715359387861943] Vacancy Formation Energy: [1.5234034248839785, 0.00011125545368972922] 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" 0.7648495109416847 "source-unit" "eV" "source-std-uncert-value" 0.0008715359387861943 } "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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" 1.5234034248839785 "source-unit" "eV" "source-std-uncert-value" 0.00011125545368972922 } "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" 2.50016216872027 "source-unit" "angstrom" } "host-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747725049898 "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" -8.818361565738366 "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" 2.50016216872027 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.50016216872027 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747725049898 "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" ] } } ]