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: W Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_W__MO_390128289865_001 bcc [3.15557685494] 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 22:51:11 -2167.118940 3.9841 MDMin: 1 22:51:12 -2168.313609 1.1647 MDMin: 2 22:51:12 -2168.630353 1.4582 MDMin: 3 22:51:12 -2168.822716 1.0576 MDMin: 4 22:51:12 -2169.014206 0.4007 MDMin: 5 22:51:13 -2169.062576 0.2799 MDMin: 6 22:51:13 -2169.075417 0.5046 MDMin: 7 22:51:13 -2169.060092 0.5683 MDMin: 8 22:51:13 -2169.137367 0.2341 MDMin: 9 22:51:14 -2169.153970 0.1473 MDMin: 10 22:51:14 -2169.159260 0.1726 MDMin: 11 22:51:14 -2169.136227 0.3214 MDMin: 12 22:51:14 -2169.158582 0.2253 MDMin: 13 22:51:15 -2169.175432 0.0862 MDMin: 14 22:51:15 -2169.178811 0.0817 MDMin: 15 22:51:15 -2169.177593 0.0942 MDMin: 16 22:51:15 -2169.169357 0.1716 MDMin: 17 22:51:16 -2169.178186 0.1039 MDMin: 18 22:51:16 -2169.183336 0.0551 MDMin: 19 22:51:16 -2169.183699 0.0570 MDMin: 20 22:51:16 -2169.181797 0.0803 MDMin: 21 22:51:17 -2169.181478 0.0846 MDMin: 22 22:51:17 -2169.184753 0.0521 MDMin: 23 22:51:17 -2169.185617 0.0500 MDMin: 24 22:51:18 -2169.185625 0.0501 MDMin: 25 22:51:18 -2169.185368 0.0750 MDMin: 26 22:51:18 -2169.185754 0.0764 MDMin: 27 22:51:19 -2169.186174 0.0448 MDMin: 28 22:51:19 -2169.186288 0.0426 MDMin: 29 22:51:19 -2169.186358 0.0398 MDMin: 30 22:51:20 -2169.186421 0.0495 MDMin: 31 22:51:20 -2169.186467 0.0553 MDMin: 32 22:51:20 -2169.186503 0.0416 MDMin: 33 22:51:21 -2169.186532 0.0357 MDMin: 34 22:51:21 -2169.186559 0.0315 MDMin: 35 22:51:21 -2169.186585 0.0361 MDMin: 36 22:51:22 -2169.186612 0.0388 MDMin: 37 22:51:22 -2169.186632 0.0373 MDMin: 38 22:51:22 -2169.186645 0.0291 MDMin: 39 22:51:22 -2169.186657 0.0255 MDMin: 40 22:51:23 -2169.186674 0.0266 MDMin: 41 22:51:23 -2169.186686 0.0297 MDMin: 42 22:51:23 -2169.186698 0.0302 MDMin: 43 22:51:23 -2169.186707 0.0236 MDMin: 44 22:51:24 -2169.186714 0.0212 MDMin: 45 22:51:24 -2169.186721 0.0202 MDMin: 46 22:51:24 -2169.186729 0.0226 MDMin: 47 22:51:25 -2169.186737 0.0227 MDMin: 48 22:51:25 -2169.186743 0.0211 MDMin: 49 22:51:25 -2169.186746 0.0171 MDMin: 50 22:51:26 -2169.186750 0.0165 MDMin: 51 22:51:26 -2169.186757 0.0165 MDMin: 52 22:51:26 -2169.186761 0.0198 MDMin: 53 22:51:26 -2169.186764 0.0175 MDMin: 54 22:51:27 -2169.186767 0.0140 MDMin: 55 22:51:27 -2169.186770 0.0122 MDMin: 56 22:51:27 -2169.186773 0.0128 MDMin: 57 22:51:28 -2169.186777 0.0159 MDMin: 58 22:51:28 -2169.186779 0.0164 MDMin: 59 22:51:28 -2169.186781 0.0111 MDMin: 60 22:51:28 -2169.186783 0.0103 MDMin: 61 22:51:29 -2169.186786 0.0098 MDMin: 62 22:51:29 -2169.186788 0.0131 MDMin: 63 22:51:29 -2169.186790 0.0133 MDMin: 64 22:51:30 -2169.186792 0.0090 MDMin: 65 22:51:30 -2169.186793 0.0084 MDMin: 66 22:51:30 -2169.186795 0.0084 MDMin: 67 22:51:30 -2169.186797 0.0099 MDMin: 68 22:51:31 -2169.186799 0.0111 MDMin: 69 22:51:31 -2169.186800 0.0075 MDMin: 70 22:51:31 -2169.186802 0.0075 MDMin: 71 22:51:31 -2169.186803 0.0072 MDMin: 72 22:51:32 -2169.186805 0.0083 MDMin: 73 22:51:32 -2169.186807 0.0093 MDMin: 74 22:51:32 -2169.186808 0.0067 MDMin: 75 22:51:32 -2169.186809 0.0065 MDMin: 76 22:51:33 -2169.186810 0.0063 MDMin: 77 22:51:33 -2169.186812 0.0073 MDMin: 78 22:51:33 -2169.186814 0.0078 MDMin: 79 22:51:33 -2169.186815 0.0059 MDMin: 80 22:51:34 -2169.186816 0.0057 MDMin: 81 22:51:34 -2169.186817 0.0056 MDMin: 82 22:51:34 -2169.186819 0.0061 MDMin: 83 22:51:34 -2169.186820 0.0072 MDMin: 84 22:51:35 -2169.186821 0.0051 MDMin: 85 22:51:35 -2169.186822 0.0050 MDMin: 86 22:51:35 -2169.186824 0.0049 MDMin: 87 22:51:35 -2169.186825 0.0056 MDMin: 88 22:51:36 -2169.186827 0.0062 MDMin: 89 22:51:36 -2169.186828 0.0046 MDMin: 90 22:51:36 -2169.186829 0.0044 MDMin: 91 22:51:36 -2169.186830 0.0044 MDMin: 92 22:51:37 -2169.186832 0.0049 MDMin: 93 22:51:37 -2169.186833 0.0057 MDMin: 94 22:51:37 -2169.186834 0.0041 MDMin: 95 22:51:38 -2169.186835 0.0040 MDMin: 96 22:51:38 -2169.186836 0.0039 MDMin: 97 22:51:39 -2169.186838 0.0045 MDMin: 98 22:51:39 -2169.186839 0.0049 MDMin: 99 22:51:39 -2169.186840 0.0037 MDMin: 100 22:51:39 -2169.186841 0.0035 MDMin: 101 22:51:40 -2169.186843 0.0035 MDMin: 102 22:51:40 -2169.186844 0.0040 MDMin: 103 22:51:40 -2169.186846 0.0045 MDMin: 104 22:51:40 -2169.186847 0.0032 MDMin: 105 22:51:41 -2169.186848 0.0031 MDMin: 106 22:51:41 -2169.186849 0.0031 MDMin: 107 22:51:41 -2169.186851 0.0037 MDMin: 108 22:51:41 -2169.186852 0.0039 MDMin: 109 22:51:42 -2169.186853 0.0029 MDMin: 110 22:51:42 -2169.186854 0.0028 MDMin: 111 22:51:42 -2169.186855 0.0028 MDMin: 112 22:51:42 -2169.186857 0.0033 MDMin: 113 22:51:43 -2169.186858 0.0036 MDMin: 114 22:51:43 -2169.186859 0.0026 MDMin: 115 22:51:43 -2169.186860 0.0025 MDMin: 116 22:51:43 -2169.186861 0.0025 MDMin: 117 22:51:44 -2169.186863 0.0031 MDMin: 118 22:51:44 -2169.186865 0.0032 MDMin: 119 22:51:44 -2169.186866 0.0024 MDMin: 120 22:51:45 -2169.186866 0.0024 MDMin: 121 22:51:45 -2169.186868 0.0024 MDMin: 122 22:51:45 -2169.186870 0.0028 MDMin: 123 22:51:45 -2169.186871 0.0029 MDMin: 124 22:51:46 -2169.186872 0.0023 MDMin: 125 22:51:46 -2169.186873 0.0024 MDMin: 126 22:51:46 -2169.186874 0.0023 MDMin: 127 22:51:47 -2169.186876 0.0024 MDMin: 128 22:51:47 -2169.186877 0.0024 MDMin: 129 22:51:47 -2169.186878 0.0024 MDMin: 130 22:51:47 -2169.186879 0.0023 MDMin: 131 22:51:48 -2169.186881 0.0024 MDMin: 132 22:51:48 -2169.186882 0.0023 MDMin: 133 22:51:48 -2169.186884 0.0024 MDMin: 134 22:51:48 -2169.186884 0.0023 MDMin: 135 22:51:49 -2169.186885 0.0023 MDMin: 136 22:51:49 -2169.186887 0.0023 MDMin: 137 22:51:49 -2169.186889 0.0024 MDMin: 138 22:51:49 -2169.186890 0.0022 MDMin: 139 22:51:50 -2169.186891 0.0023 MDMin: 140 22:51:50 -2169.186892 0.0023 MDMin: 141 22:51:50 -2169.186893 0.0027 MDMin: 142 22:51:50 -2169.186894 0.0022 MDMin: 143 22:51:51 -2169.186896 0.0023 MDMin: 144 22:51:51 -2169.186897 0.0022 MDMin: 145 22:51:51 -2169.186898 0.0023 MDMin: 146 22:51:51 -2169.186899 0.0022 MDMin: 147 22:51:52 -2169.186901 0.0023 MDMin: 148 22:51:52 -2169.186902 0.0022 MDMin: 149 22:51:52 -2169.186903 0.0023 MDMin: 150 22:51:53 -2169.186904 0.0022 MDMin: 151 22:51:53 -2169.186905 0.0022 MDMin: 152 22:51:53 -2169.186906 0.0021 MDMin: 153 22:51:53 -2169.186908 0.0022 MDMin: 154 22:51:54 -2169.186909 0.0021 MDMin: 155 22:51:54 -2169.186910 0.0022 MDMin: 156 22:51:54 -2169.186911 0.0021 MDMin: 157 22:51:54 -2169.186912 0.0022 MDMin: 158 22:51:55 -2169.186913 0.0021 MDMin: 159 22:51:55 -2169.186915 0.0022 MDMin: 160 22:51:55 -2169.186916 0.0021 MDMin: 161 22:51:55 -2169.186917 0.0021 MDMin: 162 22:51:55 -2169.186918 0.0021 MDMin: 163 22:51:56 -2169.186919 0.0021 MDMin: 164 22:51:56 -2169.186920 0.0021 MDMin: 165 22:51:56 -2169.186921 0.0021 MDMin: 166 22:51:57 -2169.186923 0.0020 MDMin: 167 22:51:57 -2169.186924 0.0021 MDMin: 168 22:51:57 -2169.186925 0.0026 MDMin: 169 22:51:57 -2169.186926 0.0021 MDMin: 170 22:51:58 -2169.186927 0.0020 MDMin: 171 22:51:58 -2169.186928 0.0020 MDMin: 172 22:51:58 -2169.186929 0.0020 MDMin: 173 22:51:58 -2169.186931 0.0020 MDMin: 174 22:51:59 -2169.186932 0.0020 MDMin: 175 22:51:59 -2169.186932 0.0020 MDMin: 176 22:51:59 -2169.186934 0.0020 MDMin: 177 22:52:00 -2169.186935 0.0020 MDMin: 178 22:52:00 -2169.186936 0.0019 MDMin: 179 22:52:00 -2169.186937 0.0020 MDMin: 180 22:52:00 -2169.186938 0.0019 MDMin: 181 22:52:01 -2169.186939 0.0019 MDMin: 182 22:52:01 -2169.186941 0.0019 MDMin: 183 22:52:01 -2169.186942 0.0019 MDMin: 184 22:52:01 -2169.186943 0.0019 MDMin: 185 22:52:02 -2169.186944 0.0019 MDMin: 186 22:52:02 -2169.186945 0.0019 MDMin: 187 22:52:02 -2169.186946 0.0019 MDMin: 188 22:52:02 -2169.186947 0.0019 MDMin: 189 22:52:03 -2169.186948 0.0019 MDMin: 190 22:52:03 -2169.186950 0.0018 MDMin: 191 22:52:03 -2169.186951 0.0019 MDMin: 192 22:52:04 -2169.186952 0.0018 MDMin: 193 22:52:04 -2169.186953 0.0018 MDMin: 194 22:52:04 -2169.186954 0.0018 MDMin: 195 22:52:04 -2169.186955 0.0018 MDMin: 196 22:52:05 -2169.186956 0.0018 MDMin: 197 22:52:05 -2169.186957 0.0018 MDMin: 198 22:52:05 -2169.186958 0.0018 MDMin: 199 22:52:05 -2169.186960 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2169.182984 Iterations: 15 Function evaluations: 30 Formation Energy: 6.25269326348 Migration Energy: 0.927541659332 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:52:13 -3757.965290 4.0091 MDMin: 1 22:52:13 -3759.169572 1.1657 MDMin: 2 22:52:13 -3759.477768 1.5031 MDMin: 3 22:52:14 -3759.677311 1.0653 MDMin: 4 22:52:14 -3759.868277 0.4099 MDMin: 5 22:52:15 -3759.917672 0.2782 MDMin: 6 22:52:15 -3759.935544 0.4646 MDMin: 7 22:52:16 -3759.908148 0.5733 MDMin: 8 22:52:16 -3759.987573 0.2920 MDMin: 9 22:52:16 -3760.013376 0.1424 MDMin: 10 22:52:17 -3760.019157 0.1613 MDMin: 11 22:52:17 -3760.007147 0.2380 MDMin: 12 22:52:17 -3760.019378 0.2067 MDMin: 13 22:52:18 -3760.038493 0.0919 MDMin: 14 22:52:18 -3760.043154 0.0834 MDMin: 15 22:52:19 -3760.041701 0.0984 MDMin: 16 22:52:19 -3760.033459 0.1638 MDMin: 17 22:52:19 -3760.043673 0.1013 MDMin: 18 22:52:20 -3760.050085 0.0559 MDMin: 19 22:52:20 -3760.050917 0.0509 MDMin: 20 22:52:20 -3760.048666 0.0825 MDMin: 21 22:52:21 -3760.047711 0.0882 MDMin: 22 22:52:21 -3760.052160 0.0502 MDMin: 23 22:52:22 -3760.053652 0.0372 MDMin: 24 22:52:22 -3760.053583 0.0369 MDMin: 25 22:52:23 -3760.052867 0.0594 MDMin: 26 22:52:23 -3760.053476 0.0665 MDMin: 27 22:52:24 -3760.054464 0.0395 MDMin: 28 22:52:24 -3760.054718 0.0282 MDMin: 29 22:52:25 -3760.054813 0.0303 MDMin: 30 22:52:25 -3760.054874 0.0411 MDMin: 31 22:52:25 -3760.054938 0.0505 MDMin: 32 22:52:25 -3760.054994 0.0393 MDMin: 33 22:52:26 -3760.055029 0.0278 MDMin: 34 22:52:26 -3760.055057 0.0230 MDMin: 35 22:52:27 -3760.055082 0.0233 MDMin: 36 22:52:27 -3760.055110 0.0337 MDMin: 37 22:52:27 -3760.055126 0.0348 MDMin: 38 22:52:28 -3760.055140 0.0282 MDMin: 39 22:52:28 -3760.055150 0.0197 MDMin: 40 22:52:29 -3760.055159 0.0195 MDMin: 41 22:52:29 -3760.055170 0.0195 MDMin: 42 22:52:29 -3760.055179 0.0264 MDMin: 43 22:52:30 -3760.055186 0.0242 MDMin: 44 22:52:30 -3760.055191 0.0177 MDMin: 45 22:52:31 -3760.055196 0.0160 MDMin: 46 22:52:31 -3760.055199 0.0162 MDMin: 47 22:52:31 -3760.055205 0.0177 MDMin: 48 22:52:32 -3760.055209 0.0200 MDMin: 49 22:52:32 -3760.055212 0.0171 MDMin: 50 22:52:32 -3760.055214 0.0141 MDMin: 51 22:52:33 -3760.055217 0.0126 MDMin: 52 22:52:33 -3760.055219 0.0132 MDMin: 53 22:52:34 -3760.055222 0.0168 MDMin: 54 22:52:34 -3760.055224 0.0164 MDMin: 55 22:52:34 -3760.055226 0.0114 MDMin: 56 22:52:35 -3760.055227 0.0112 MDMin: 57 22:52:35 -3760.055229 0.0101 MDMin: 58 22:52:36 -3760.055231 0.0128 MDMin: 59 22:52:36 -3760.055233 0.0148 MDMin: 60 22:52:37 -3760.055235 0.0112 MDMin: 61 22:52:37 -3760.055236 0.0091 MDMin: 62 22:52:37 -3760.055237 0.0090 MDMin: 63 22:52:37 -3760.055239 0.0092 MDMin: 64 22:52:38 -3760.055240 0.0118 MDMin: 65 22:52:38 -3760.055242 0.0108 MDMin: 66 22:52:38 -3760.055243 0.0081 MDMin: 67 22:52:39 -3760.055244 0.0078 MDMin: 68 22:52:39 -3760.055245 0.0077 MDMin: 69 22:52:40 -3760.055247 0.0099 MDMin: 70 22:52:40 -3760.055248 0.0101 MDMin: 71 22:52:40 -3760.055249 0.0070 MDMin: 72 22:52:41 -3760.055250 0.0070 MDMin: 73 22:52:41 -3760.055251 0.0067 MDMin: 74 22:52:41 -3760.055253 0.0076 MDMin: 75 22:52:42 -3760.055254 0.0086 MDMin: 76 22:52:42 -3760.055255 0.0064 MDMin: 77 22:52:42 -3760.055256 0.0060 MDMin: 78 22:52:43 -3760.055257 0.0060 MDMin: 79 22:52:43 -3760.055258 0.0058 MDMin: 80 22:52:43 -3760.055260 0.0071 MDMin: 81 22:52:44 -3760.055261 0.0061 MDMin: 82 22:52:44 -3760.055262 0.0054 MDMin: 83 22:52:45 -3760.055263 0.0052 MDMin: 84 22:52:45 -3760.055264 0.0051 MDMin: 85 22:52:45 -3760.055265 0.0063 MDMin: 86 22:52:46 -3760.055267 0.0058 MDMin: 87 22:52:46 -3760.055267 0.0047 MDMin: 88 22:52:46 -3760.055268 0.0046 MDMin: 89 22:52:47 -3760.055269 0.0045 MDMin: 90 22:52:47 -3760.055271 0.0055 MDMin: 91 22:52:48 -3760.055272 0.0058 MDMin: 92 22:52:48 -3760.055273 0.0042 MDMin: 93 22:52:48 -3760.055274 0.0040 MDMin: 94 22:52:49 -3760.055275 0.0039 MDMin: 95 22:52:49 -3760.055276 0.0047 MDMin: 96 22:52:50 -3760.055278 0.0051 MDMin: 97 22:52:50 -3760.055279 0.0037 MDMin: 98 22:52:50 -3760.055280 0.0035 MDMin: 99 22:52:51 -3760.055281 0.0035 MDMin: 100 22:52:51 -3760.055282 0.0038 MDMin: 101 22:52:52 -3760.055283 0.0045 MDMin: 102 22:52:52 -3760.055284 0.0034 MDMin: 103 22:52:53 -3760.055285 0.0031 MDMin: 104 22:52:53 -3760.055286 0.0030 MDMin: 105 22:52:53 -3760.055287 0.0032 MDMin: 106 22:52:54 -3760.055289 0.0039 MDMin: 107 22:52:54 -3760.055290 0.0033 MDMin: 108 22:52:55 -3760.055291 0.0027 MDMin: 109 22:52:55 -3760.055292 0.0027 MDMin: 110 22:52:55 -3760.055293 0.0026 MDMin: 111 22:52:56 -3760.055294 0.0035 MDMin: 112 22:52:56 -3760.055295 0.0031 MDMin: 113 22:52:56 -3760.055296 0.0024 MDMin: 114 22:52:57 -3760.055297 0.0023 MDMin: 115 22:52:57 -3760.055298 0.0023 MDMin: 116 22:52:58 -3760.055300 0.0031 MDMin: 117 22:52:58 -3760.055301 0.0030 MDMin: 118 22:52:58 -3760.055302 0.0021 MDMin: 119 22:52:59 -3760.055303 0.0021 MDMin: 120 22:52:59 -3760.055304 0.0020 MDMin: 121 22:52:59 -3760.055306 0.0028 MDMin: 122 22:53:00 -3760.055307 0.0027 MDMin: 123 22:53:00 -3760.055308 0.0020 MDMin: 124 22:53:00 -3760.055308 0.0019 MDMin: 125 22:53:01 -3760.055309 0.0020 MDMin: 126 22:53:01 -3760.055311 0.0024 MDMin: 127 22:53:01 -3760.055312 0.0025 MDMin: 128 22:53:02 -3760.055313 0.0019 MDMin: 129 22:53:02 -3760.055314 0.0020 MDMin: 130 22:53:03 -3760.055315 0.0019 MDMin: 131 22:53:03 -3760.055317 0.0020 MDMin: 132 22:53:03 -3760.055318 0.0021 MDMin: 133 22:53:04 -3760.055319 0.0020 MDMin: 134 22:53:04 -3760.055320 0.0019 MDMin: 135 22:53:04 -3760.055321 0.0019 MDMin: 136 22:53:05 -3760.055322 0.0019 MDMin: 137 22:53:05 -3760.055324 0.0020 MDMin: 138 22:53:05 -3760.055324 0.0019 MDMin: 139 22:53:06 -3760.055325 0.0019 MDMin: 140 22:53:06 -3760.055326 0.0019 MDMin: 141 22:53:07 -3760.055327 0.0019 MDMin: 142 22:53:07 -3760.055329 0.0018 MDMin: 143 22:53:07 -3760.055330 0.0019 MDMin: 144 22:53:08 -3760.055331 0.0018 MDMin: 145 22:53:08 -3760.055332 0.0019 MDMin: 146 22:53:08 -3760.055333 0.0018 MDMin: 147 22:53:09 -3760.055334 0.0019 MDMin: 148 22:53:09 -3760.055335 0.0018 MDMin: 149 22:53:09 -3760.055336 0.0019 MDMin: 150 22:53:10 -3760.055337 0.0018 MDMin: 151 22:53:10 -3760.055339 0.0018 MDMin: 152 22:53:10 -3760.055340 0.0018 MDMin: 153 22:53:11 -3760.055340 0.0018 MDMin: 154 22:53:11 -3760.055342 0.0018 MDMin: 155 22:53:11 -3760.055343 0.0018 MDMin: 156 22:53:11 -3760.055344 0.0017 MDMin: 157 22:53:12 -3760.055345 0.0018 MDMin: 158 22:53:12 -3760.055346 0.0017 MDMin: 159 22:53:13 -3760.055347 0.0018 MDMin: 160 22:53:13 -3760.055348 0.0017 MDMin: 161 22:53:13 -3760.055349 0.0018 MDMin: 162 22:53:14 -3760.055350 0.0017 MDMin: 163 22:53:14 -3760.055351 0.0017 MDMin: 164 22:53:14 -3760.055352 0.0017 MDMin: 165 22:53:15 -3760.055353 0.0017 MDMin: 166 22:53:15 -3760.055355 0.0017 MDMin: 167 22:53:16 -3760.055356 0.0017 MDMin: 168 22:53:16 -3760.055357 0.0017 MDMin: 169 22:53:16 -3760.055357 0.0017 MDMin: 170 22:53:17 -3760.055359 0.0016 MDMin: 171 22:53:17 -3760.055360 0.0017 MDMin: 172 22:53:17 -3760.055361 0.0016 MDMin: 173 22:53:18 -3760.055362 0.0017 MDMin: 174 22:53:18 -3760.055363 0.0016 MDMin: 175 22:53:19 -3760.055364 0.0016 MDMin: 176 22:53:19 -3760.055365 0.0016 MDMin: 177 22:53:19 -3760.055366 0.0017 MDMin: 178 22:53:20 -3760.055367 0.0016 MDMin: 179 22:53:20 -3760.055368 0.0016 MDMin: 180 22:53:20 -3760.055369 0.0016 MDMin: 181 22:53:21 -3760.055370 0.0017 MDMin: 182 22:53:21 -3760.055372 0.0015 MDMin: 183 22:53:22 -3760.055373 0.0016 MDMin: 184 22:53:22 -3760.055373 0.0015 MDMin: 185 22:53:22 -3760.055374 0.0017 MDMin: 186 22:53:22 -3760.055376 0.0015 MDMin: 187 22:53:23 -3760.055377 0.0015 MDMin: 188 22:53:23 -3760.055378 0.0015 MDMin: 189 22:53:24 -3760.055379 0.0017 MDMin: 190 22:53:24 -3760.055380 0.0015 MDMin: 191 22:53:24 -3760.055381 0.0015 MDMin: 192 22:53:25 -3760.055382 0.0015 MDMin: 193 22:53:25 -3760.055383 0.0017 MDMin: 194 22:53:25 -3760.055384 0.0015 MDMin: 195 22:53:26 -3760.055385 0.0015 MDMin: 196 22:53:26 -3760.055386 0.0014 MDMin: 197 22:53:26 -3760.055387 0.0017 MDMin: 198 22:53:27 -3760.055388 0.0014 MDMin: 199 22:53:27 -3760.055389 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3760.051438 Iterations: 15 Function evaluations: 30 Formation Energy: 6.16308641669 Migration Energy: 0.904139111583 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:53:36 -5978.080701 4.0248 MDMin: 1 22:53:37 -5979.291558 1.1668 MDMin: 2 22:53:37 -5979.594620 1.5332 MDMin: 3 22:53:37 -5979.798785 1.0738 MDMin: 4 22:53:38 -5979.990673 0.4167 MDMin: 5 22:53:38 -5980.040506 0.2752 MDMin: 6 22:53:39 -5980.061200 0.4583 MDMin: 7 22:53:39 -5980.031502 0.5938 MDMin: 8 22:53:40 -5980.110884 0.3134 MDMin: 9 22:53:40 -5980.137915 0.1396 MDMin: 10 22:53:41 -5980.144447 0.1777 MDMin: 11 22:53:41 -5980.131582 0.2828 MDMin: 12 22:53:42 -5980.144677 0.2484 MDMin: 13 22:53:42 -5980.165667 0.0949 MDMin: 14 22:53:43 -5980.170352 0.0797 MDMin: 15 22:53:43 -5980.168296 0.1237 MDMin: 16 22:53:43 -5980.160645 0.1934 MDMin: 17 22:53:44 -5980.173270 0.1078 MDMin: 18 22:53:44 -5980.179465 0.0534 MDMin: 19 22:53:45 -5980.179726 0.0609 MDMin: 20 22:53:45 -5980.175877 0.1127 MDMin: 21 22:53:46 -5980.177387 0.1008 MDMin: 22 22:53:46 -5980.182881 0.0442 MDMin: 23 22:53:47 -5980.184004 0.0368 MDMin: 24 22:53:47 -5980.183847 0.0500 MDMin: 25 22:53:48 -5980.183013 0.0797 MDMin: 26 22:53:48 -5980.184261 0.0786 MDMin: 27 22:53:49 -5980.185367 0.0432 MDMin: 28 22:53:49 -5980.185663 0.0299 MDMin: 29 22:53:50 -5980.185821 0.0353 MDMin: 30 22:53:50 -5980.185953 0.0494 MDMin: 31 22:53:51 -5980.186069 0.0569 MDMin: 32 22:53:51 -5980.186165 0.0390 MDMin: 33 22:53:52 -5980.186229 0.0264 MDMin: 34 22:53:53 -5980.186291 0.0220 MDMin: 35 22:53:53 -5980.186355 0.0284 MDMin: 36 22:53:54 -5980.186412 0.0385 MDMin: 37 22:53:54 -5980.186450 0.0341 MDMin: 38 22:53:55 -5980.186481 0.0233 MDMin: 39 22:53:55 -5980.186506 0.0161 MDMin: 40 22:53:56 -5980.186539 0.0195 MDMin: 41 22:53:56 -5980.186569 0.0273 MDMin: 42 22:53:57 -5980.186592 0.0301 MDMin: 43 22:53:57 -5980.186606 0.0193 MDMin: 44 22:53:58 -5980.186621 0.0129 MDMin: 45 22:53:59 -5980.186635 0.0121 MDMin: 46 22:53:59 -5980.186651 0.0175 MDMin: 47 22:54:00 -5980.186664 0.0205 MDMin: 48 22:54:01 -5980.186673 0.0167 MDMin: 49 22:54:01 -5980.186681 0.0109 MDMin: 50 22:54:02 -5980.186689 0.0095 MDMin: 51 22:54:03 -5980.186698 0.0123 MDMin: 52 22:54:04 -5980.186706 0.0165 MDMin: 53 22:54:04 -5980.186712 0.0160 MDMin: 54 22:54:05 -5980.186716 0.0095 MDMin: 55 22:54:05 -5980.186721 0.0077 MDMin: 56 22:54:06 -5980.186727 0.0086 MDMin: 57 22:54:06 -5980.186732 0.0140 MDMin: 58 22:54:07 -5980.186736 0.0144 MDMin: 59 22:54:07 -5980.186739 0.0091 MDMin: 60 22:54:08 -5980.186741 0.0068 MDMin: 61 22:54:09 -5980.186745 0.0068 MDMin: 62 22:54:09 -5980.186748 0.0103 MDMin: 63 22:54:10 -5980.186751 0.0116 MDMin: 64 22:54:11 -5980.186753 0.0081 MDMin: 65 22:54:11 -5980.186755 0.0061 MDMin: 66 22:54:12 -5980.186757 0.0060 MDMin: 67 22:54:13 -5980.186760 0.0080 MDMin: 68 22:54:13 -5980.186762 0.0095 MDMin: 69 22:54:14 -5980.186763 0.0073 MDMin: 70 22:54:14 -5980.186765 0.0055 MDMin: 71 22:54:15 -5980.186766 0.0053 MDMin: 72 22:54:15 -5980.186768 0.0063 MDMin: 73 22:54:16 -5980.186770 0.0079 MDMin: 74 22:54:16 -5980.186771 0.0066 MDMin: 75 22:54:17 -5980.186772 0.0048 MDMin: 76 22:54:17 -5980.186774 0.0048 MDMin: 77 22:54:18 -5980.186775 0.0049 MDMin: 78 22:54:18 -5980.186777 0.0067 MDMin: 79 22:54:19 -5980.186778 0.0059 MDMin: 80 22:54:19 -5980.186779 0.0043 MDMin: 81 22:54:20 -5980.186780 0.0042 MDMin: 82 22:54:20 -5980.186782 0.0041 MDMin: 83 22:54:21 -5980.186783 0.0057 MDMin: 84 22:54:21 -5980.186785 0.0054 MDMin: 85 22:54:22 -5980.186786 0.0038 MDMin: 86 22:54:22 -5980.186787 0.0037 MDMin: 87 22:54:23 -5980.186788 0.0037 MDMin: 88 22:54:23 -5980.186790 0.0050 MDMin: 89 22:54:24 -5980.186791 0.0052 MDMin: 90 22:54:24 -5980.186792 0.0034 MDMin: 91 22:54:25 -5980.186793 0.0033 MDMin: 92 22:54:25 -5980.186794 0.0032 MDMin: 93 22:54:26 -5980.186795 0.0044 MDMin: 94 22:54:27 -5980.186797 0.0045 MDMin: 95 22:54:27 -5980.186797 0.0030 MDMin: 96 22:54:28 -5980.186798 0.0028 MDMin: 97 22:54:28 -5980.186800 0.0028 MDMin: 98 22:54:29 -5980.186801 0.0037 MDMin: 99 22:54:29 -5980.186802 0.0040 MDMin: 100 22:54:30 -5980.186803 0.0026 MDMin: 101 22:54:31 -5980.186804 0.0025 MDMin: 102 22:54:31 -5980.186805 0.0024 MDMin: 103 22:54:32 -5980.186807 0.0033 MDMin: 104 22:54:33 -5980.186808 0.0035 MDMin: 105 22:54:33 -5980.186809 0.0024 MDMin: 106 22:54:34 -5980.186810 0.0023 MDMin: 107 22:54:35 -5980.186811 0.0022 MDMin: 108 22:54:35 -5980.186812 0.0028 MDMin: 109 22:54:35 -5980.186813 0.0031 MDMin: 110 22:54:36 -5980.186814 0.0021 MDMin: 111 22:54:37 -5980.186815 0.0020 MDMin: 112 22:54:37 -5980.186816 0.0019 MDMin: 113 22:54:38 -5980.186818 0.0025 MDMin: 114 22:54:38 -5980.186819 0.0027 MDMin: 115 22:54:39 -5980.186820 0.0018 MDMin: 116 22:54:39 -5980.186821 0.0017 MDMin: 117 22:54:40 -5980.186822 0.0017 MDMin: 118 22:54:41 -5980.186823 0.0022 MDMin: 119 22:54:41 -5980.186824 0.0024 MDMin: 120 22:54:42 -5980.186825 0.0016 MDMin: 121 22:54:42 -5980.186826 0.0016 MDMin: 122 22:54:43 -5980.186827 0.0016 MDMin: 123 22:54:43 -5980.186829 0.0020 MDMin: 124 22:54:44 -5980.186830 0.0021 MDMin: 125 22:54:44 -5980.186831 0.0016 MDMin: 126 22:54:45 -5980.186832 0.0015 MDMin: 127 22:54:45 -5980.186833 0.0016 MDMin: 128 22:54:46 -5980.186834 0.0017 MDMin: 129 22:54:47 -5980.186836 0.0019 MDMin: 130 22:54:47 -5980.186836 0.0015 MDMin: 131 22:54:48 -5980.186837 0.0016 MDMin: 132 22:54:48 -5980.186839 0.0015 MDMin: 133 22:54:49 -5980.186840 0.0016 MDMin: 134 22:54:49 -5980.186841 0.0017 MDMin: 135 22:54:50 -5980.186842 0.0016 MDMin: 136 22:54:50 -5980.186843 0.0015 MDMin: 137 22:54:51 -5980.186844 0.0015 MDMin: 138 22:54:51 -5980.186846 0.0014 MDMin: 139 22:54:52 -5980.186847 0.0016 MDMin: 140 22:54:53 -5980.186848 0.0015 MDMin: 141 22:54:53 -5980.186848 0.0015 MDMin: 142 22:54:54 -5980.186850 0.0015 MDMin: 143 22:54:54 -5980.186851 0.0015 MDMin: 144 22:54:55 -5980.186852 0.0014 MDMin: 145 22:54:55 -5980.186853 0.0015 MDMin: 146 22:54:56 -5980.186854 0.0014 MDMin: 147 22:54:56 -5980.186855 0.0015 MDMin: 148 22:54:57 -5980.186857 0.0014 MDMin: 149 22:54:57 -5980.186858 0.0015 MDMin: 150 22:54:58 -5980.186859 0.0014 MDMin: 151 22:54:59 -5980.186859 0.0014 MDMin: 152 22:54:59 -5980.186861 0.0014 MDMin: 153 22:55:00 -5980.186862 0.0014 MDMin: 154 22:55:00 -5980.186863 0.0013 MDMin: 155 22:55:01 -5980.186864 0.0014 MDMin: 156 22:55:01 -5980.186865 0.0014 MDMin: 157 22:55:02 -5980.186866 0.0014 MDMin: 158 22:55:02 -5980.186868 0.0013 MDMin: 159 22:55:03 -5980.186869 0.0014 MDMin: 160 22:55:03 -5980.186870 0.0013 MDMin: 161 22:55:04 -5980.186871 0.0014 MDMin: 162 22:55:04 -5980.186872 0.0013 MDMin: 163 22:55:05 -5980.186874 0.0014 MDMin: 164 22:55:05 -5980.186875 0.0021 MDMin: 165 22:55:06 -5980.186876 0.0013 MDMin: 166 22:55:06 -5980.186877 0.0013 MDMin: 167 22:55:07 -5980.186878 0.0018 MDMin: 168 22:55:08 -5980.186880 0.0013 MDMin: 169 22:55:09 -5980.186882 0.0013 MDMin: 170 22:55:09 -5980.186883 0.0012 MDMin: 171 22:55:10 -5980.186884 0.0013 MDMin: 172 22:55:10 -5980.186885 0.0012 MDMin: 173 22:55:11 -5980.186886 0.0018 MDMin: 174 22:55:11 -5980.186888 0.0012 MDMin: 175 22:55:12 -5980.186889 0.0013 MDMin: 176 22:55:12 -5980.186890 0.0012 MDMin: 177 22:55:13 -5980.186891 0.0012 MDMin: 178 22:55:13 -5980.186892 0.0012 MDMin: 179 22:55:14 -5980.186893 0.0018 MDMin: 180 22:55:14 -5980.186895 0.0012 MDMin: 181 22:55:15 -5980.186896 0.0012 MDMin: 182 22:55:15 -5980.186897 0.0012 MDMin: 183 22:55:16 -5980.186898 0.0012 MDMin: 184 22:55:16 -5980.186899 0.0018 MDMin: 185 22:55:17 -5980.186901 0.0012 MDMin: 186 22:55:17 -5980.186902 0.0012 MDMin: 187 22:55:18 -5980.186903 0.0012 MDMin: 188 22:55:18 -5980.186904 0.0011 MDMin: 189 22:55:19 -5980.186905 0.0018 MDMin: 190 22:55:19 -5980.186907 0.0011 MDMin: 191 22:55:20 -5980.186908 0.0012 MDMin: 192 22:55:20 -5980.186909 0.0011 MDMin: 193 22:55:21 -5980.186910 0.0011 MDMin: 194 22:55:22 -5980.186911 0.0018 MDMin: 195 22:55:22 -5980.186913 0.0011 MDMin: 196 22:55:23 -5980.186914 0.0011 MDMin: 197 22:55:23 -5980.186915 0.0011 MDMin: 198 22:55:24 -5980.186916 0.0011 MDMin: 199 22:55:24 -5980.186918 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5980.182973 Iterations: 15 Function evaluations: 30 Formation Energy: 6.11150462516 Migration Energy: 0.88947686356 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9275416593322916, 6.252693263484161] [6, 0.9041391115833903, 6.163086416694114] [7, 0.8894768635600485, 6.1115046251625245] [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: [0.9275416593322916, 0.9041391115833903] Fitting Results: (array([0.87199275, 6.94361307]), 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: [0.9041391115833903, 0.8894768635600485] Fitting Results: (array([0.8645395 , 8.55351678]), 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: [0.9275416593322916, 0.9041391115833903, 0.8894768635600485] Fitting Results: (array([0.86865148, 7.41091015]), array([2.15464908e-06]), 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: [6.252693263484161, 6.163086416694114] Fitting Results: (array([ 6.04000009, 26.58664685]), 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: [6.163086416694114, 6.1115046251625245] Fitting Results: (array([ 6.02377496, 30.09127379]), 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: [6.252693263484161, 6.163086416694114, 6.1115046251625245] Fitting Results: (array([ 6.0327264 , 27.60391386]), array([1.02108132e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8645394968431834, 0.004111986526573021] Vacancy Formation Energy: [6.023774963974941, 0.008951442084467172] FIRE Uncertainty: 4.97683595313e-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" 0.8645394968431834 "source-unit" "eV" "source-std-uncert-value" 0.004111986526573021 } "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" 3.15557685494 "source-unit" "angstrom" } "host-b" { "source-value" 3.15557685494 "source-unit" "angstrom" } "host-c" { "source-value" 3.15557685494 "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" [ "W" ] } } { "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" 6.023774963974941 "source-unit" "eV" "source-std-uncert-value" 0.008951442084467172 } "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" 3.15557685494 "source-unit" "angstrom" } "host-b" { "source-value" 3.15557685494 "source-unit" "angstrom" } "host-c" { "source-value" 3.15557685494 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.480829065490006 "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" 3.15557685494 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.15557685494 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.15557685494 "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" [ "W" ] } } ]