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: K Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_K__MO_836927321152_001 bcc [5.20070470124] 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 22:49:56 -233.895309 0.1444 MDMin: 1 22:49:56 -233.898264 0.1413 MDMin: 2 22:49:57 -233.906671 0.1323 MDMin: 3 22:49:57 -233.919256 0.1180 MDMin: 4 22:49:58 -233.934243 0.0999 MDMin: 5 22:49:58 -233.949802 0.0799 MDMin: 6 22:49:58 -233.964514 0.0598 MDMin: 7 22:49:59 -233.977634 0.0425 MDMin: 8 22:49:59 -233.989011 0.0325 MDMin: 9 22:50:00 -233.998754 0.0259 MDMin: 10 22:50:00 -234.006965 0.0214 MDMin: 11 22:50:00 -234.013717 0.0170 MDMin: 12 22:50:01 -234.019087 0.0134 MDMin: 13 22:50:01 -234.023176 0.0105 MDMin: 14 22:50:02 -234.026098 0.0085 MDMin: 15 22:50:02 -234.027997 0.0071 MDMin: 16 22:50:03 -234.029028 0.0063 MDMin: 17 22:50:03 -234.028297 0.0105 MDMin: 18 22:50:03 -234.029561 0.0069 MDMin: 19 22:50:04 -234.029607 0.0067 MDMin: 20 22:50:04 -234.029641 0.0067 MDMin: 21 22:50:05 -234.029671 0.0067 MDMin: 22 22:50:05 -234.029700 0.0067 MDMin: 23 22:50:06 -234.029726 0.0067 MDMin: 24 22:50:06 -234.029751 0.0066 MDMin: 25 22:50:07 -234.029773 0.0066 MDMin: 26 22:50:07 -234.029792 0.0065 MDMin: 27 22:50:07 -234.029811 0.0064 MDMin: 28 22:50:08 -234.029827 0.0063 MDMin: 29 22:50:08 -234.029841 0.0063 MDMin: 30 22:50:09 -234.029854 0.0062 MDMin: 31 22:50:09 -234.029866 0.0061 MDMin: 32 22:50:09 -234.029877 0.0060 MDMin: 33 22:50:10 -234.029886 0.0059 MDMin: 34 22:50:10 -234.029895 0.0058 MDMin: 35 22:50:11 -234.029902 0.0056 MDMin: 36 22:50:11 -234.029906 0.0056 MDMin: 37 22:50:12 -234.029895 0.0052 MDMin: 38 22:50:12 -234.029886 0.0054 MDMin: 39 22:50:12 -234.029921 0.0052 MDMin: 40 22:50:13 -234.029923 0.0052 MDMin: 41 22:50:13 -234.029924 0.0051 MDMin: 42 22:50:14 -234.029926 0.0050 MDMin: 43 22:50:14 -234.029928 0.0050 MDMin: 44 22:50:15 -234.029929 0.0049 MDMin: 45 22:50:15 -234.029931 0.0048 MDMin: 46 22:50:15 -234.029933 0.0047 MDMin: 47 22:50:16 -234.029934 0.0046 MDMin: 48 22:50:16 -234.029936 0.0046 MDMin: 49 22:50:17 -234.029938 0.0044 MDMin: 50 22:50:17 -234.029940 0.0043 MDMin: 51 22:50:18 -234.029941 0.0042 MDMin: 52 22:50:18 -234.029943 0.0041 MDMin: 53 22:50:19 -234.029945 0.0039 MDMin: 54 22:50:19 -234.029947 0.0038 MDMin: 55 22:50:19 -234.029949 0.0036 MDMin: 56 22:50:20 -234.029951 0.0035 MDMin: 57 22:50:20 -234.029952 0.0033 MDMin: 58 22:50:21 -234.029954 0.0033 MDMin: 59 22:50:21 -234.029956 0.0032 MDMin: 60 22:50:21 -234.029958 0.0032 MDMin: 61 22:50:22 -234.029959 0.0031 MDMin: 62 22:50:22 -234.029961 0.0031 MDMin: 63 22:50:23 -234.029962 0.0030 MDMin: 64 22:50:23 -234.029963 0.0030 MDMin: 65 22:50:24 -234.029964 0.0029 MDMin: 66 22:50:24 -234.029965 0.0029 MDMin: 67 22:50:25 -234.029965 0.0029 MDMin: 68 22:50:25 -234.029965 0.0029 MDMin: 69 22:50:26 -234.029966 0.0029 MDMin: 70 22:50:26 -234.029966 0.0029 MDMin: 71 22:50:26 -234.029967 0.0029 MDMin: 72 22:50:27 -234.029967 0.0028 MDMin: 73 22:50:27 -234.029967 0.0028 MDMin: 74 22:50:28 -234.029968 0.0028 MDMin: 75 22:50:28 -234.029968 0.0028 MDMin: 76 22:50:29 -234.029969 0.0028 MDMin: 77 22:50:29 -234.029969 0.0028 MDMin: 78 22:50:29 -234.029970 0.0027 MDMin: 79 22:50:30 -234.029970 0.0027 MDMin: 80 22:50:30 -234.029971 0.0027 MDMin: 81 22:50:31 -234.029971 0.0026 MDMin: 82 22:50:31 -234.029972 0.0026 MDMin: 83 22:50:32 -234.029972 0.0026 MDMin: 84 22:50:32 -234.029973 0.0025 MDMin: 85 22:50:33 -234.029973 0.0025 MDMin: 86 22:50:33 -234.029974 0.0025 MDMin: 87 22:50:33 -234.029974 0.0026 MDMin: 88 22:50:34 -234.029975 0.0027 MDMin: 89 22:50:34 -234.029975 0.0028 MDMin: 90 22:50:35 -234.029975 0.0029 MDMin: 91 22:50:35 -234.029976 0.0030 MDMin: 92 22:50:36 -234.029975 0.0031 MDMin: 93 22:50:36 -234.029973 0.0032 MDMin: 94 22:50:36 -234.029972 0.0033 MDMin: 95 22:50:37 -234.029976 0.0033 MDMin: 96 22:50:37 -234.029977 0.0033 MDMin: 97 22:50:38 -234.029977 0.0033 MDMin: 98 22:50:38 -234.029978 0.0034 MDMin: 99 22:50:38 -234.029978 0.0034 MDMin: 100 22:50:39 -234.029978 0.0034 MDMin: 101 22:50:39 -234.029978 0.0034 MDMin: 102 22:50:40 -234.029978 0.0034 MDMin: 103 22:50:40 -234.029978 0.0034 MDMin: 104 22:50:41 -234.029978 0.0034 MDMin: 105 22:50:41 -234.029979 0.0034 MDMin: 106 22:50:42 -234.029979 0.0034 MDMin: 107 22:50:42 -234.029979 0.0034 MDMin: 108 22:50:43 -234.029979 0.0033 MDMin: 109 22:50:43 -234.029979 0.0033 MDMin: 110 22:50:44 -234.029979 0.0032 MDMin: 111 22:50:44 -234.029979 0.0031 MDMin: 112 22:50:45 -234.029979 0.0030 MDMin: 113 22:50:45 -234.029979 0.0029 MDMin: 114 22:50:46 -234.029979 0.0028 MDMin: 115 22:50:46 -234.029979 0.0027 MDMin: 116 22:50:46 -234.029978 0.0025 MDMin: 117 22:50:47 -234.029977 0.0024 MDMin: 118 22:50:47 -234.029979 0.0023 MDMin: 119 22:50:48 -234.029980 0.0022 MDMin: 120 22:50:48 -234.029980 0.0021 MDMin: 121 22:50:48 -234.029980 0.0021 MDMin: 122 22:50:49 -234.029980 0.0020 MDMin: 123 22:50:49 -234.029980 0.0019 MDMin: 124 22:50:50 -234.029980 0.0018 MDMin: 125 22:50:50 -234.029979 0.0018 MDMin: 126 22:50:51 -234.029980 0.0018 MDMin: 127 22:50:51 -234.029979 0.0018 MDMin: 128 22:50:52 -234.029979 0.0018 MDMin: 129 22:50:52 -234.029979 0.0018 MDMin: 130 22:50:52 -234.029979 0.0018 MDMin: 131 22:50:53 -234.029979 0.0019 MDMin: 132 22:50:53 -234.029979 0.0019 MDMin: 133 22:50:53 -234.029979 0.0019 MDMin: 134 22:50:54 -234.029979 0.0019 MDMin: 135 22:50:54 -234.029978 0.0019 MDMin: 136 22:50:55 -234.029978 0.0019 MDMin: 137 22:50:55 -234.029978 0.0019 MDMin: 138 22:50:56 -234.029978 0.0020 MDMin: 139 22:50:56 -234.029978 0.0020 MDMin: 140 22:50:56 -234.029977 0.0020 MDMin: 141 22:50:57 -234.029977 0.0020 MDMin: 142 22:50:57 -234.029977 0.0020 MDMin: 143 22:50:58 -234.029977 0.0020 MDMin: 144 22:50:58 -234.029976 0.0020 MDMin: 145 22:50:58 -234.029976 0.0020 MDMin: 146 22:50:59 -234.029976 0.0020 MDMin: 147 22:50:59 -234.029976 0.0020 MDMin: 148 22:51:00 -234.029976 0.0020 MDMin: 149 22:51:00 -234.029976 0.0020 MDMin: 150 22:51:01 -234.029975 0.0020 MDMin: 151 22:51:01 -234.029975 0.0021 MDMin: 152 22:51:01 -234.029975 0.0022 MDMin: 153 22:51:02 -234.029975 0.0022 MDMin: 154 22:51:02 -234.029974 0.0023 MDMin: 155 22:51:03 -234.029974 0.0024 MDMin: 156 22:51:03 -234.029974 0.0025 MDMin: 157 22:51:03 -234.029974 0.0026 MDMin: 158 22:51:04 -234.029973 0.0027 MDMin: 159 22:51:04 -234.029973 0.0028 MDMin: 160 22:51:04 -234.029973 0.0029 MDMin: 161 22:51:05 -234.029972 0.0030 MDMin: 162 22:51:05 -234.029972 0.0031 MDMin: 163 22:51:06 -234.029972 0.0032 MDMin: 164 22:51:06 -234.029971 0.0033 MDMin: 165 22:51:07 -234.029971 0.0034 MDMin: 166 22:51:07 -234.029971 0.0035 MDMin: 167 22:51:07 -234.029970 0.0036 MDMin: 168 22:51:08 -234.029970 0.0036 MDMin: 169 22:51:08 -234.029970 0.0037 MDMin: 170 22:51:08 -234.029970 0.0037 MDMin: 171 22:51:09 -234.029969 0.0037 MDMin: 172 22:51:09 -234.029969 0.0037 MDMin: 173 22:51:10 -234.029969 0.0038 MDMin: 174 22:51:10 -234.029969 0.0038 MDMin: 175 22:51:10 -234.029969 0.0038 MDMin: 176 22:51:11 -234.029968 0.0038 MDMin: 177 22:51:11 -234.029968 0.0038 MDMin: 178 22:51:12 -234.029968 0.0038 MDMin: 179 22:51:12 -234.029968 0.0038 MDMin: 180 22:51:13 -234.029967 0.0037 MDMin: 181 22:51:13 -234.029967 0.0037 MDMin: 182 22:51:14 -234.029967 0.0037 MDMin: 183 22:51:14 -234.029967 0.0036 MDMin: 184 22:51:15 -234.029966 0.0036 MDMin: 185 22:51:15 -234.029966 0.0035 MDMin: 186 22:51:16 -234.029966 0.0034 MDMin: 187 22:51:17 -234.029966 0.0033 MDMin: 188 22:51:17 -234.029965 0.0032 MDMin: 189 22:51:18 -234.029965 0.0031 MDMin: 190 22:51:18 -234.029964 0.0030 MDMin: 191 22:51:19 -234.029964 0.0029 MDMin: 192 22:51:19 -234.029964 0.0028 MDMin: 193 22:51:20 -234.029964 0.0028 MDMin: 194 22:51:20 -234.029964 0.0027 MDMin: 195 22:51:20 -234.029964 0.0026 MDMin: 196 22:51:21 -234.029964 0.0025 MDMin: 197 22:51:21 -234.029963 0.0024 MDMin: 198 22:51:22 -234.029963 0.0023 MDMin: 199 22:51:23 -234.029963 0.0022 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 234.029800 Iterations: 15 Function evaluations: 30 Formation Energy: 0.484818764138 Migration Energy: 0.00794166411475 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:30 -405.320050 0.1438 MDMin: 1 22:51:31 -405.322994 0.1407 MDMin: 2 22:51:32 -405.331372 0.1317 MDMin: 3 22:51:32 -405.343912 0.1175 MDMin: 4 22:51:33 -405.358845 0.0994 MDMin: 5 22:51:33 -405.374353 0.0792 MDMin: 6 22:51:34 -405.389013 0.0596 MDMin: 7 22:51:35 -405.402080 0.0426 MDMin: 8 22:51:35 -405.413415 0.0329 MDMin: 9 22:51:36 -405.423095 0.0256 MDMin: 10 22:51:37 -405.431236 0.0210 MDMin: 11 22:51:37 -405.437917 0.0166 MDMin: 12 22:51:38 -405.443206 0.0129 MDMin: 13 22:51:38 -405.447241 0.0101 MDMin: 14 22:51:39 -405.450145 0.0082 MDMin: 15 22:51:40 -405.452096 0.0068 MDMin: 16 22:51:40 -405.453254 0.0061 MDMin: 17 22:51:41 -405.452652 0.0091 MDMin: 18 22:51:42 -405.453865 0.0064 MDMin: 19 22:51:42 -405.453967 0.0061 MDMin: 20 22:51:43 -405.454015 0.0062 MDMin: 21 22:51:43 -405.454059 0.0061 MDMin: 22 22:51:44 -405.454100 0.0061 MDMin: 23 22:51:45 -405.454138 0.0061 MDMin: 24 22:51:45 -405.454172 0.0061 MDMin: 25 22:51:46 -405.454203 0.0060 MDMin: 26 22:51:47 -405.454231 0.0060 MDMin: 27 22:51:48 -405.454255 0.0060 MDMin: 28 22:51:48 -405.454276 0.0060 MDMin: 29 22:51:49 -405.454295 0.0059 MDMin: 30 22:51:50 -405.454310 0.0059 MDMin: 31 22:51:51 -405.454324 0.0058 MDMin: 32 22:51:52 -405.454334 0.0058 MDMin: 33 22:51:52 -405.454341 0.0057 MDMin: 34 22:51:53 -405.454336 0.0057 MDMin: 35 22:51:54 -405.454317 0.0054 MDMin: 36 22:51:54 -405.454350 0.0056 MDMin: 37 22:51:55 -405.454360 0.0054 MDMin: 38 22:51:55 -405.454362 0.0054 MDMin: 39 22:51:56 -405.454364 0.0054 MDMin: 40 22:51:57 -405.454366 0.0053 MDMin: 41 22:51:57 -405.454367 0.0053 MDMin: 42 22:51:58 -405.454369 0.0052 MDMin: 43 22:51:58 -405.454370 0.0052 MDMin: 44 22:51:59 -405.454371 0.0051 MDMin: 45 22:52:00 -405.454373 0.0050 MDMin: 46 22:52:00 -405.454374 0.0049 MDMin: 47 22:52:01 -405.454375 0.0048 MDMin: 48 22:52:02 -405.454376 0.0047 MDMin: 49 22:52:03 -405.454377 0.0046 MDMin: 50 22:52:04 -405.454378 0.0045 MDMin: 51 22:52:05 -405.454379 0.0044 MDMin: 52 22:52:05 -405.454379 0.0042 MDMin: 53 22:52:06 -405.454380 0.0040 MDMin: 54 22:52:07 -405.454381 0.0039 MDMin: 55 22:52:07 -405.454382 0.0037 MDMin: 56 22:52:08 -405.454382 0.0036 MDMin: 57 22:52:09 -405.454383 0.0035 MDMin: 58 22:52:09 -405.454382 0.0036 MDMin: 59 22:52:11 -405.454383 0.0034 MDMin: 60 22:52:11 -405.454384 0.0034 MDMin: 61 22:52:12 -405.454384 0.0034 MDMin: 62 22:52:13 -405.454384 0.0034 MDMin: 63 22:52:13 -405.454384 0.0034 MDMin: 64 22:52:14 -405.454385 0.0034 MDMin: 65 22:52:15 -405.454385 0.0034 MDMin: 66 22:52:15 -405.454385 0.0033 MDMin: 67 22:52:16 -405.454385 0.0033 MDMin: 68 22:52:17 -405.454385 0.0033 MDMin: 69 22:52:17 -405.454386 0.0033 MDMin: 70 22:52:18 -405.454386 0.0032 MDMin: 71 22:52:19 -405.454386 0.0032 MDMin: 72 22:52:19 -405.454386 0.0032 MDMin: 73 22:52:20 -405.454387 0.0032 MDMin: 74 22:52:21 -405.454387 0.0031 MDMin: 75 22:52:22 -405.454387 0.0031 MDMin: 76 22:52:22 -405.454388 0.0030 MDMin: 77 22:52:23 -405.454388 0.0030 MDMin: 78 22:52:24 -405.454388 0.0029 MDMin: 79 22:52:25 -405.454388 0.0029 MDMin: 80 22:52:25 -405.454389 0.0029 MDMin: 81 22:52:26 -405.454389 0.0028 MDMin: 82 22:52:27 -405.454389 0.0028 MDMin: 83 22:52:28 -405.454390 0.0027 MDMin: 84 22:52:28 -405.454390 0.0027 MDMin: 85 22:52:29 -405.454390 0.0026 MDMin: 86 22:52:30 -405.454387 0.0027 MDMin: 87 22:52:31 -405.454383 0.0028 MDMin: 88 22:52:31 -405.454390 0.0028 MDMin: 89 22:52:32 -405.454391 0.0029 MDMin: 90 22:52:32 -405.454392 0.0029 MDMin: 91 22:52:33 -405.454392 0.0030 MDMin: 92 22:52:34 -405.454392 0.0030 MDMin: 93 22:52:34 -405.454392 0.0030 MDMin: 94 22:52:35 -405.454392 0.0031 MDMin: 95 22:52:36 -405.454392 0.0031 MDMin: 96 22:52:36 -405.454392 0.0032 MDMin: 97 22:52:37 -405.454392 0.0032 MDMin: 98 22:52:38 -405.454393 0.0033 MDMin: 99 22:52:38 -405.454393 0.0033 MDMin: 100 22:52:39 -405.454393 0.0034 MDMin: 101 22:52:40 -405.454393 0.0034 MDMin: 102 22:52:40 -405.454393 0.0034 MDMin: 103 22:52:41 -405.454393 0.0035 MDMin: 104 22:52:42 -405.454393 0.0035 MDMin: 105 22:52:42 -405.454394 0.0035 MDMin: 106 22:52:43 -405.454393 0.0035 MDMin: 107 22:52:44 -405.454394 0.0035 MDMin: 108 22:52:44 -405.454394 0.0034 MDMin: 109 22:52:45 -405.454394 0.0034 MDMin: 110 22:52:46 -405.454394 0.0033 MDMin: 111 22:52:46 -405.454394 0.0032 MDMin: 112 22:52:47 -405.454394 0.0030 MDMin: 113 22:52:48 -405.454393 0.0029 MDMin: 114 22:52:49 -405.454393 0.0028 MDMin: 115 22:52:49 -405.454395 0.0027 MDMin: 116 22:52:50 -405.454395 0.0027 MDMin: 117 22:52:51 -405.454395 0.0026 MDMin: 118 22:52:52 -405.454395 0.0025 MDMin: 119 22:52:53 -405.454395 0.0025 MDMin: 120 22:52:53 -405.454395 0.0024 MDMin: 121 22:52:54 -405.454395 0.0023 MDMin: 122 22:52:55 -405.454395 0.0022 MDMin: 123 22:52:55 -405.454395 0.0021 MDMin: 124 22:52:56 -405.454395 0.0021 MDMin: 125 22:52:57 -405.454395 0.0020 MDMin: 126 22:52:57 -405.454394 0.0019 MDMin: 127 22:52:58 -405.454395 0.0019 MDMin: 128 22:52:59 -405.454394 0.0019 MDMin: 129 22:52:59 -405.454394 0.0019 MDMin: 130 22:53:00 -405.454394 0.0019 MDMin: 131 22:53:01 -405.454394 0.0019 MDMin: 132 22:53:01 -405.454394 0.0020 MDMin: 133 22:53:02 -405.454394 0.0020 MDMin: 134 22:53:03 -405.454394 0.0020 MDMin: 135 22:53:04 -405.454394 0.0020 MDMin: 136 22:53:04 -405.454394 0.0020 MDMin: 137 22:53:05 -405.454394 0.0020 MDMin: 138 22:53:05 -405.454393 0.0020 MDMin: 139 22:53:06 -405.454393 0.0020 MDMin: 140 22:53:06 -405.454393 0.0020 MDMin: 141 22:53:07 -405.454393 0.0020 MDMin: 142 22:53:08 -405.454392 0.0020 MDMin: 143 22:53:08 -405.454392 0.0020 MDMin: 144 22:53:09 -405.454392 0.0020 MDMin: 145 22:53:09 -405.454392 0.0020 MDMin: 146 22:53:10 -405.454392 0.0020 MDMin: 147 22:53:11 -405.454392 0.0020 MDMin: 148 22:53:11 -405.454392 0.0020 MDMin: 149 22:53:12 -405.454392 0.0020 MDMin: 150 22:53:12 -405.454391 0.0020 MDMin: 151 22:53:13 -405.454391 0.0020 MDMin: 152 22:53:13 -405.454391 0.0020 MDMin: 153 22:53:14 -405.454391 0.0021 MDMin: 154 22:53:15 -405.454391 0.0021 MDMin: 155 22:53:16 -405.454391 0.0022 MDMin: 156 22:53:17 -405.454390 0.0023 MDMin: 157 22:53:17 -405.454390 0.0024 MDMin: 158 22:53:18 -405.454390 0.0024 MDMin: 159 22:53:19 -405.454390 0.0025 MDMin: 160 22:53:20 -405.454389 0.0026 MDMin: 161 22:53:20 -405.454389 0.0027 MDMin: 162 22:53:21 -405.454389 0.0028 MDMin: 163 22:53:22 -405.454388 0.0029 MDMin: 164 22:53:23 -405.454388 0.0030 MDMin: 165 22:53:23 -405.454388 0.0031 MDMin: 166 22:53:24 -405.454388 0.0032 MDMin: 167 22:53:25 -405.454387 0.0033 MDMin: 168 22:53:26 -405.454387 0.0034 MDMin: 169 22:53:26 -405.454387 0.0035 MDMin: 170 22:53:27 -405.454386 0.0036 MDMin: 171 22:53:27 -405.454386 0.0037 MDMin: 172 22:53:28 -405.454386 0.0037 MDMin: 173 22:53:29 -405.454386 0.0038 MDMin: 174 22:53:29 -405.454386 0.0038 MDMin: 175 22:53:30 -405.454386 0.0038 MDMin: 176 22:53:30 -405.454386 0.0038 MDMin: 177 22:53:31 -405.454385 0.0038 MDMin: 178 22:53:31 -405.454385 0.0039 MDMin: 179 22:53:32 -405.454385 0.0039 MDMin: 180 22:53:32 -405.454385 0.0039 MDMin: 181 22:53:33 -405.454385 0.0039 MDMin: 182 22:53:34 -405.454385 0.0039 MDMin: 183 22:53:34 -405.454384 0.0039 MDMin: 184 22:53:35 -405.454384 0.0038 MDMin: 185 22:53:35 -405.454384 0.0038 MDMin: 186 22:53:36 -405.454384 0.0038 MDMin: 187 22:53:36 -405.454383 0.0037 MDMin: 188 22:53:37 -405.454383 0.0037 MDMin: 189 22:53:38 -405.454383 0.0036 MDMin: 190 22:53:39 -405.454383 0.0035 MDMin: 191 22:53:40 -405.454383 0.0034 MDMin: 192 22:53:41 -405.454382 0.0033 MDMin: 193 22:53:42 -405.454382 0.0032 MDMin: 194 22:53:42 -405.454382 0.0031 MDMin: 195 22:53:43 -405.454382 0.0029 MDMin: 196 22:53:43 -405.454381 0.0028 MDMin: 197 22:53:44 -405.454381 0.0027 MDMin: 198 22:53:45 -405.454381 0.0026 MDMin: 199 22:53:46 -405.454381 0.0026 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 405.454228 Iterations: 15 Function evaluations: 30 Formation Energy: 0.479242590703 Migration Energy: 0.00718609156945 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:53:57 -644.554215 0.1438 MDMin: 1 22:53:58 -644.557160 0.1407 MDMin: 2 22:53:59 -644.565540 0.1317 MDMin: 3 22:54:01 -644.578081 0.1175 MDMin: 4 22:54:02 -644.593015 0.0994 MDMin: 5 22:54:03 -644.608520 0.0794 MDMin: 6 22:54:04 -644.623192 0.0593 MDMin: 7 22:54:05 -644.636270 0.0428 MDMin: 8 22:54:05 -644.647619 0.0331 MDMin: 9 22:54:06 -644.657322 0.0257 MDMin: 10 22:54:07 -644.665499 0.0211 MDMin: 11 22:54:08 -644.672202 0.0167 MDMin: 12 22:54:09 -644.677538 0.0130 MDMin: 13 22:54:11 -644.681602 0.0102 MDMin: 14 22:54:12 -644.684559 0.0082 MDMin: 15 22:54:13 -644.686573 0.0068 MDMin: 16 22:54:14 -644.687813 0.0061 MDMin: 17 22:54:15 -644.687244 0.0094 MDMin: 18 22:54:16 -644.688610 0.0060 MDMin: 19 22:54:17 -644.688684 0.0059 MDMin: 20 22:54:18 -644.688749 0.0059 MDMin: 21 22:54:19 -644.688812 0.0059 MDMin: 22 22:54:20 -644.688871 0.0059 MDMin: 23 22:54:21 -644.688927 0.0059 MDMin: 24 22:54:22 -644.688979 0.0059 MDMin: 25 22:54:23 -644.689026 0.0058 MDMin: 26 22:54:24 -644.689070 0.0058 MDMin: 27 22:54:25 -644.689109 0.0058 MDMin: 28 22:54:27 -644.689145 0.0058 MDMin: 29 22:54:28 -644.689176 0.0057 MDMin: 30 22:54:29 -644.689204 0.0057 MDMin: 31 22:54:30 -644.689228 0.0056 MDMin: 32 22:54:31 -644.689249 0.0056 MDMin: 33 22:54:32 -644.689267 0.0055 MDMin: 34 22:54:33 -644.689283 0.0055 MDMin: 35 22:54:34 -644.689295 0.0053 MDMin: 36 22:54:35 -644.689297 0.0054 MDMin: 37 22:54:36 -644.689263 0.0049 MDMin: 38 22:54:37 -644.689300 0.0052 MDMin: 39 22:54:38 -644.689320 0.0051 MDMin: 40 22:54:39 -644.689322 0.0050 MDMin: 41 22:54:39 -644.689324 0.0050 MDMin: 42 22:54:40 -644.689326 0.0049 MDMin: 43 22:54:41 -644.689328 0.0049 MDMin: 44 22:54:42 -644.689330 0.0048 MDMin: 45 22:54:43 -644.689332 0.0047 MDMin: 46 22:54:44 -644.689334 0.0047 MDMin: 47 22:54:45 -644.689336 0.0046 MDMin: 48 22:54:46 -644.689338 0.0045 MDMin: 49 22:54:47 -644.689340 0.0044 MDMin: 50 22:54:48 -644.689342 0.0043 MDMin: 51 22:54:49 -644.689343 0.0043 MDMin: 52 22:54:50 -644.689345 0.0041 MDMin: 53 22:54:51 -644.689347 0.0040 MDMin: 54 22:54:52 -644.689349 0.0039 MDMin: 55 22:54:53 -644.689350 0.0038 MDMin: 56 22:54:54 -644.689352 0.0037 MDMin: 57 22:54:55 -644.689353 0.0037 MDMin: 58 22:54:56 -644.689355 0.0036 MDMin: 59 22:54:57 -644.689356 0.0036 MDMin: 60 22:54:58 -644.689357 0.0035 MDMin: 61 22:54:59 -644.689356 0.0035 MDMin: 62 22:55:00 -644.689350 0.0034 MDMin: 63 22:55:01 -644.689340 0.0034 MDMin: 64 22:55:02 -644.689360 0.0033 MDMin: 65 22:55:02 -644.689362 0.0033 MDMin: 66 22:55:03 -644.689363 0.0033 MDMin: 67 22:55:04 -644.689363 0.0033 MDMin: 68 22:55:05 -644.689363 0.0033 MDMin: 69 22:55:06 -644.689364 0.0033 MDMin: 70 22:55:07 -644.689364 0.0032 MDMin: 71 22:55:08 -644.689365 0.0032 MDMin: 72 22:55:09 -644.689365 0.0032 MDMin: 73 22:55:10 -644.689365 0.0031 MDMin: 74 22:55:11 -644.689366 0.0031 MDMin: 75 22:55:12 -644.689366 0.0031 MDMin: 76 22:55:12 -644.689367 0.0030 MDMin: 77 22:55:13 -644.689367 0.0030 MDMin: 78 22:55:14 -644.689368 0.0029 MDMin: 79 22:55:15 -644.689368 0.0029 MDMin: 80 22:55:16 -644.689369 0.0028 MDMin: 81 22:55:17 -644.689369 0.0028 MDMin: 82 22:55:18 -644.689370 0.0027 MDMin: 83 22:55:19 -644.689370 0.0027 MDMin: 84 22:55:19 -644.689371 0.0027 MDMin: 85 22:55:20 -644.689371 0.0028 MDMin: 86 22:55:21 -644.689371 0.0029 MDMin: 87 22:55:22 -644.689369 0.0030 MDMin: 88 22:55:23 -644.689366 0.0031 MDMin: 89 22:55:23 -644.689370 0.0031 MDMin: 90 22:55:24 -644.689373 0.0032 MDMin: 91 22:55:25 -644.689373 0.0032 MDMin: 92 22:55:26 -644.689374 0.0032 MDMin: 93 22:55:27 -644.689374 0.0033 MDMin: 94 22:55:28 -644.689374 0.0033 MDMin: 95 22:55:30 -644.689374 0.0033 MDMin: 96 22:55:31 -644.689374 0.0034 MDMin: 97 22:55:31 -644.689374 0.0034 MDMin: 98 22:55:32 -644.689375 0.0034 MDMin: 99 22:55:33 -644.689375 0.0034 MDMin: 100 22:55:34 -644.689375 0.0034 MDMin: 101 22:55:35 -644.689375 0.0035 MDMin: 102 22:55:36 -644.689376 0.0034 MDMin: 103 22:55:37 -644.689376 0.0034 MDMin: 104 22:55:38 -644.689376 0.0034 MDMin: 105 22:55:39 -644.689376 0.0034 MDMin: 106 22:55:40 -644.689376 0.0033 MDMin: 107 22:55:41 -644.689376 0.0032 MDMin: 108 22:55:41 -644.689376 0.0031 MDMin: 109 22:55:42 -644.689376 0.0030 MDMin: 110 22:55:43 -644.689375 0.0029 MDMin: 111 22:55:44 -644.689375 0.0028 MDMin: 112 22:55:45 -644.689377 0.0027 MDMin: 113 22:55:47 -644.689377 0.0027 MDMin: 114 22:55:48 -644.689377 0.0026 MDMin: 115 22:55:49 -644.689377 0.0025 MDMin: 116 22:55:50 -644.689377 0.0024 MDMin: 117 22:55:51 -644.689377 0.0024 MDMin: 118 22:55:52 -644.689377 0.0023 MDMin: 119 22:55:53 -644.689377 0.0022 MDMin: 120 22:55:53 -644.689377 0.0021 MDMin: 121 22:55:54 -644.689377 0.0020 MDMin: 122 22:55:55 -644.689377 0.0020 MDMin: 123 22:55:56 -644.689377 0.0020 MDMin: 124 22:55:57 -644.689377 0.0020 MDMin: 125 22:55:59 -644.689377 0.0020 MDMin: 126 22:56:00 -644.689377 0.0020 MDMin: 127 22:56:01 -644.689377 0.0020 MDMin: 128 22:56:02 -644.689377 0.0020 MDMin: 129 22:56:03 -644.689377 0.0020 MDMin: 130 22:56:03 -644.689377 0.0020 MDMin: 131 22:56:04 -644.689377 0.0020 MDMin: 132 22:56:05 -644.689377 0.0020 MDMin: 133 22:56:06 -644.689376 0.0020 MDMin: 134 22:56:07 -644.689376 0.0020 MDMin: 135 22:56:08 -644.689375 0.0020 MDMin: 136 22:56:09 -644.689376 0.0020 MDMin: 137 22:56:10 -644.689376 0.0020 MDMin: 138 22:56:11 -644.689376 0.0020 MDMin: 139 22:56:12 -644.689376 0.0020 MDMin: 140 22:56:13 -644.689376 0.0020 MDMin: 141 22:56:13 -644.689376 0.0020 MDMin: 142 22:56:15 -644.689376 0.0020 MDMin: 143 22:56:16 -644.689376 0.0020 MDMin: 144 22:56:17 -644.689376 0.0020 MDMin: 145 22:56:18 -644.689375 0.0020 MDMin: 146 22:56:19 -644.689375 0.0020 MDMin: 147 22:56:19 -644.689375 0.0020 MDMin: 148 22:56:20 -644.689375 0.0020 MDMin: 149 22:56:21 -644.689375 0.0020 MDMin: 150 22:56:22 -644.689375 0.0020 MDMin: 151 22:56:23 -644.689374 0.0021 MDMin: 152 22:56:24 -644.689374 0.0022 MDMin: 153 22:56:25 -644.689374 0.0023 MDMin: 154 22:56:26 -644.689374 0.0024 MDMin: 155 22:56:26 -644.689373 0.0025 MDMin: 156 22:56:27 -644.689373 0.0026 MDMin: 157 22:56:28 -644.689373 0.0027 MDMin: 158 22:56:29 -644.689373 0.0028 MDMin: 159 22:56:30 -644.689372 0.0029 MDMin: 160 22:56:31 -644.689372 0.0030 MDMin: 161 22:56:32 -644.689372 0.0031 MDMin: 162 22:56:33 -644.689372 0.0031 MDMin: 163 22:56:34 -644.689372 0.0032 MDMin: 164 22:56:34 -644.689372 0.0032 MDMin: 165 22:56:35 -644.689371 0.0033 MDMin: 166 22:56:36 -644.689371 0.0033 MDMin: 167 22:56:37 -644.689371 0.0034 MDMin: 168 22:56:38 -644.689371 0.0035 MDMin: 169 22:56:39 -644.689371 0.0035 MDMin: 170 22:56:40 -644.689371 0.0036 MDMin: 171 22:56:41 -644.689370 0.0036 MDMin: 172 22:56:42 -644.689370 0.0037 MDMin: 173 22:56:43 -644.689370 0.0037 MDMin: 174 22:56:44 -644.689370 0.0038 MDMin: 175 22:56:45 -644.689369 0.0038 MDMin: 176 22:56:46 -644.689369 0.0039 MDMin: 177 22:56:47 -644.689369 0.0039 MDMin: 178 22:56:48 -644.689369 0.0039 MDMin: 179 22:56:50 -644.689369 0.0039 MDMin: 180 22:56:50 -644.689368 0.0039 MDMin: 181 22:56:52 -644.689368 0.0039 MDMin: 182 22:56:53 -644.689368 0.0038 MDMin: 183 22:56:54 -644.689368 0.0038 MDMin: 184 22:56:55 -644.689368 0.0037 MDMin: 185 22:56:56 -644.689367 0.0037 MDMin: 186 22:56:57 -644.689367 0.0036 MDMin: 187 22:56:58 -644.689367 0.0036 MDMin: 188 22:56:59 -644.689367 0.0035 MDMin: 189 22:57:00 -644.689367 0.0034 MDMin: 190 22:57:01 -644.689367 0.0034 MDMin: 191 22:57:02 -644.689367 0.0033 MDMin: 192 22:57:03 -644.689367 0.0032 MDMin: 193 22:57:04 -644.689366 0.0031 MDMin: 194 22:57:05 -644.689366 0.0030 MDMin: 195 22:57:06 -644.689366 0.0029 MDMin: 196 22:57:07 -644.689366 0.0027 MDMin: 197 22:57:08 -644.689365 0.0026 MDMin: 198 22:57:09 -644.689365 0.0024 MDMin: 199 22:57:10 -644.689365 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 644.689220 Iterations: 15 Function evaluations: 30 Formation Energy: 0.476645715994 Migration Energy: 0.00664007931107 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.007941664114753166, 0.48481876413839586] [6, 0.0071860915694514915, 0.4792425907027109] [7, 0.006640079311068803, 0.4766457159938682] [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: [0.007941664114753166, 0.0071860915694514915] Fitting Results: (array([0.00614822, 0.22418087]), 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: [0.0071860915694514915, 0.006640079311068803] Fitting Results: (array([0.00571143, 0.31852721]), 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: [0.007941664114753166, 0.0071860915694514915, 0.006640079311068803] Fitting Results: (array([0.00595241, 0.25156621]), array([7.39991856e-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: [0.48481876413839586, 0.4792425907027109] Fitting Results: (array([0.47158301, 1.65446904]), 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: [0.4792425907027109, 0.4766457159938682] Fitting Results: (array([0.47222898, 1.514939 ]), 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: [0.48481876413839586, 0.4792425907027109, 0.4766457159938682] Fitting Results: (array([0.4718726, 1.6139685]), array([1.618498e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.0057114285409061195, 0.0002649300825753387] Vacancy Formation Energy: [0.4722289842056004, 0.00036478857065767005] FIRE Uncertainty: 7.78508864983e-05 [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" 0.0057114285409061195 "source-unit" "eV" "source-std-uncert-value" 0.0002649300825753387 } "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" [ "bcc" ] } "host-a" { "source-value" 5.20070470124 "source-unit" "angstrom" } "host-b" { "source-value" 5.20070470124 "source-unit" "angstrom" } "host-c" { "source-value" 5.20070470124 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } } { "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" 0.4722289842056004 "source-unit" "eV" "source-std-uncert-value" 0.00036478857065767005 } "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" [ "bcc" ] } "host-a" { "source-value" 5.20070470124 "source-unit" "angstrom" } "host-b" { "source-value" 5.20070470124 "source-unit" "angstrom" } "host-c" { "source-value" 5.20070470124 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "K" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.8837153447886552 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.20070470124 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.20070470124 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.20070470124 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "K" ] } } ]