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: Ca Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 fcc [5.526318043470383] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 17:16:53 -862.075860 0.2920 MDMin: 1 17:16:54 -862.095979 0.2644 MDMin: 2 17:16:55 -862.142770 0.1891 MDMin: 3 17:16:56 -862.188558 0.1228 MDMin: 4 17:16:57 -862.220746 0.1181 MDMin: 5 17:16:59 -862.244817 0.0916 MDMin: 6 17:17:00 -862.264857 0.0858 MDMin: 7 17:17:02 -862.278719 0.1575 MDMin: 8 17:17:03 -862.281605 0.0602 MDMin: 9 17:17:04 -862.285791 0.0589 MDMin: 10 17:17:06 -862.290376 0.0542 MDMin: 11 17:17:12 -862.295282 0.0496 MDMin: 12 17:17:19 -862.300198 0.0446 MDMin: 13 17:17:29 -862.304443 0.0424 MDMin: 14 17:17:35 -862.306939 0.0380 MDMin: 15 17:17:42 -862.308434 0.0364 MDMin: 16 17:17:47 -862.310169 0.0345 MDMin: 17 17:17:52 -862.312194 0.0322 MDMin: 18 17:17:58 -862.314437 0.0296 MDMin: 19 17:18:02 -862.316803 0.0268 MDMin: 20 17:18:06 -862.319155 0.0238 MDMin: 21 17:18:11 -862.321165 0.0248 MDMin: 22 17:18:15 -862.322129 0.0210 MDMin: 23 17:18:19 -862.322623 0.0192 MDMin: 24 17:18:23 -862.323279 0.0183 MDMin: 25 17:18:27 -862.324065 0.0172 MDMin: 26 17:18:31 -862.324953 0.0160 MDMin: 27 17:18:35 -862.325913 0.0145 MDMin: 28 17:18:39 -862.326911 0.0130 MDMin: 29 17:18:42 -862.327916 0.0114 MDMin: 30 17:18:46 -862.328886 0.0099 MDMin: 31 17:18:49 -862.329691 0.0191 MDMin: 32 17:18:53 -862.329909 0.0094 MDMin: 33 17:18:57 -862.330045 0.0082 MDMin: 34 17:18:59 -862.330231 0.0080 MDMin: 35 17:19:01 -862.330458 0.0076 MDMin: 36 17:19:04 -862.330721 0.0072 MDMin: 37 17:19:07 -862.331010 0.0068 MDMin: 38 17:19:08 -862.331318 0.0063 MDMin: 39 17:19:09 -862.331635 0.0058 MDMin: 40 17:19:11 -862.331952 0.0056 MDMin: 41 17:19:12 -862.332246 0.0073 MDMin: 42 17:19:14 -862.332404 0.0105 MDMin: 43 17:19:16 -862.332419 0.0079 MDMin: 44 17:19:17 -862.332454 0.0050 MDMin: 45 17:19:18 -862.332513 0.0043 MDMin: 46 17:19:21 -862.332587 0.0041 MDMin: 47 17:19:22 -862.332674 0.0039 MDMin: 48 17:19:23 -862.332771 0.0037 MDMin: 49 17:19:24 -862.332877 0.0036 MDMin: 50 17:19:25 -862.332989 0.0033 MDMin: 51 17:19:25 -862.333102 0.0036 MDMin: 52 17:19:27 -862.333206 0.0045 MDMin: 53 17:19:27 -862.333260 0.0057 MDMin: 54 17:19:28 -862.333272 0.0035 MDMin: 55 17:19:29 -862.333294 0.0027 MDMin: 56 17:19:30 -862.333323 0.0026 MDMin: 57 17:19:31 -862.333357 0.0026 MDMin: 58 17:19:32 -862.333397 0.0025 MDMin: 59 17:19:34 -862.333441 0.0024 MDMin: 60 17:19:35 -862.333488 0.0023 MDMin: 61 17:19:36 -862.333537 0.0021 MDMin: 62 17:19:39 -862.333587 0.0020 MDMin: 63 17:19:42 -862.333637 0.0019 MDMin: 64 17:19:44 -862.333681 0.0037 MDMin: 65 17:19:47 -862.333695 0.0030 MDMin: 66 17:19:50 -862.333697 0.0023 MDMin: 67 17:19:52 -862.333701 0.0018 MDMin: 68 17:19:54 -862.333709 0.0018 MDMin: 69 17:19:55 -862.333719 0.0018 MDMin: 70 17:19:56 -862.333731 0.0018 MDMin: 71 17:19:57 -862.333744 0.0018 MDMin: 72 17:19:58 -862.333759 0.0018 MDMin: 73 17:20:00 -862.333775 0.0018 MDMin: 74 17:20:00 -862.333791 0.0018 MDMin: 75 17:20:01 -862.333808 0.0018 MDMin: 76 17:20:02 -862.333825 0.0018 MDMin: 77 17:20:02 -862.333839 0.0024 MDMin: 78 17:20:04 -862.333844 0.0018 MDMin: 79 17:20:05 -862.333845 0.0018 MDMin: 80 17:20:06 -862.333847 0.0018 MDMin: 81 17:20:08 -862.333850 0.0018 MDMin: 82 17:20:11 -862.333853 0.0018 MDMin: 83 17:20:13 -862.333857 0.0018 MDMin: 84 17:20:14 -862.333862 0.0018 MDMin: 85 17:20:15 -862.333867 0.0018 MDMin: 86 17:20:16 -862.333872 0.0018 MDMin: 87 17:20:16 -862.333878 0.0018 MDMin: 88 17:20:17 -862.333883 0.0018 MDMin: 89 17:20:18 -862.333888 0.0018 MDMin: 90 17:20:19 -862.333890 0.0018 MDMin: 91 17:20:19 -862.333890 0.0018 MDMin: 92 17:20:20 -862.333891 0.0018 MDMin: 93 17:20:20 -862.333892 0.0018 MDMin: 94 17:20:21 -862.333893 0.0017 MDMin: 95 17:20:22 -862.333895 0.0017 MDMin: 96 17:20:22 -862.333896 0.0017 MDMin: 97 17:20:23 -862.333898 0.0017 MDMin: 98 17:20:24 -862.333899 0.0017 MDMin: 99 17:20:24 -862.333901 0.0017 MDMin: 100 17:20:25 -862.333903 0.0017 MDMin: 101 17:20:26 -862.333904 0.0017 MDMin: 102 17:20:26 -862.333904 0.0017 MDMin: 103 17:20:27 -862.333905 0.0017 MDMin: 104 17:20:28 -862.333905 0.0017 MDMin: 105 17:20:28 -862.333905 0.0017 MDMin: 106 17:20:30 -862.333905 0.0017 MDMin: 107 17:20:32 -862.333906 0.0016 MDMin: 108 17:20:34 -862.333906 0.0016 MDMin: 109 17:20:36 -862.333906 0.0016 MDMin: 110 17:20:39 -862.333907 0.0016 MDMin: 111 17:20:43 -862.333907 0.0016 MDMin: 112 17:20:44 -862.333906 0.0016 MDMin: 113 17:20:46 -862.333906 0.0016 MDMin: 114 17:20:47 -862.333906 0.0016 MDMin: 115 17:20:48 -862.333906 0.0016 MDMin: 116 17:20:50 -862.333906 0.0016 MDMin: 117 17:20:53 -862.333906 0.0016 MDMin: 118 17:20:56 -862.333906 0.0016 MDMin: 119 17:20:58 -862.333905 0.0016 MDMin: 120 17:21:00 -862.333905 0.0016 MDMin: 121 17:21:02 -862.333905 0.0015 MDMin: 122 17:21:03 -862.333904 0.0015 MDMin: 123 17:21:05 -862.333903 0.0015 MDMin: 124 17:21:06 -862.333902 0.0015 MDMin: 125 17:21:07 -862.333902 0.0015 MDMin: 126 17:21:09 -862.333901 0.0015 MDMin: 127 17:21:12 -862.333901 0.0015 MDMin: 128 17:21:15 -862.333901 0.0015 MDMin: 129 17:21:17 -862.333901 0.0015 MDMin: 130 17:21:20 -862.333900 0.0015 MDMin: 131 17:21:22 -862.333900 0.0015 MDMin: 132 17:21:23 -862.333899 0.0015 MDMin: 133 17:21:24 -862.333898 0.0015 MDMin: 134 17:21:25 -862.333898 0.0015 MDMin: 135 17:21:27 -862.333897 0.0015 MDMin: 136 17:21:28 -862.333896 0.0015 MDMin: 137 17:21:30 -862.333895 0.0015 MDMin: 138 17:21:33 -862.333895 0.0015 MDMin: 139 17:21:35 -862.333895 0.0015 MDMin: 140 17:21:36 -862.333894 0.0015 MDMin: 141 17:21:37 -862.333894 0.0015 MDMin: 142 17:21:38 -862.333894 0.0015 MDMin: 143 17:21:40 -862.333893 0.0015 MDMin: 144 17:21:42 -862.333893 0.0015 MDMin: 145 17:21:44 -862.333892 0.0015 MDMin: 146 17:21:45 -862.333891 0.0015 MDMin: 147 17:21:46 -862.333891 0.0016 MDMin: 148 17:21:46 -862.333890 0.0016 MDMin: 149 17:21:47 -862.333890 0.0016 MDMin: 150 17:21:48 -862.333890 0.0016 MDMin: 151 17:21:50 -862.333890 0.0016 MDMin: 152 17:21:52 -862.333889 0.0016 MDMin: 153 17:21:53 -862.333889 0.0017 MDMin: 154 17:21:55 -862.333889 0.0017 MDMin: 155 17:21:58 -862.333888 0.0017 MDMin: 156 17:22:01 -862.333888 0.0017 MDMin: 157 17:22:02 -862.333888 0.0018 MDMin: 158 17:22:05 -862.333888 0.0018 MDMin: 159 17:22:08 -862.333888 0.0018 MDMin: 160 17:22:10 -862.333887 0.0018 MDMin: 161 17:22:12 -862.333887 0.0019 MDMin: 162 17:22:15 -862.333887 0.0019 MDMin: 163 17:22:16 -862.333887 0.0019 MDMin: 164 17:22:19 -862.333888 0.0019 MDMin: 165 17:22:21 -862.333888 0.0019 MDMin: 166 17:22:23 -862.333888 0.0019 MDMin: 167 17:22:26 -862.333888 0.0020 MDMin: 168 17:22:29 -862.333888 0.0020 MDMin: 169 17:22:31 -862.333889 0.0020 MDMin: 170 17:22:32 -862.333889 0.0021 MDMin: 171 17:22:33 -862.333890 0.0021 MDMin: 172 17:22:34 -862.333890 0.0021 MDMin: 173 17:22:35 -862.333890 0.0021 MDMin: 174 17:22:36 -862.333891 0.0021 MDMin: 175 17:22:37 -862.333891 0.0022 MDMin: 176 17:22:39 -862.333892 0.0022 MDMin: 177 17:22:41 -862.333892 0.0022 MDMin: 178 17:22:42 -862.333893 0.0022 MDMin: 179 17:22:45 -862.333894 0.0022 MDMin: 180 17:22:47 -862.333895 0.0023 MDMin: 181 17:22:49 -862.333896 0.0023 MDMin: 182 17:22:51 -862.333897 0.0023 MDMin: 183 17:22:53 -862.333898 0.0023 MDMin: 184 17:22:54 -862.333898 0.0023 MDMin: 185 17:22:56 -862.333899 0.0024 MDMin: 186 17:22:59 -862.333900 0.0024 MDMin: 187 17:23:02 -862.333901 0.0024 MDMin: 188 17:23:04 -862.333903 0.0024 MDMin: 189 17:23:07 -862.333904 0.0024 MDMin: 190 17:23:10 -862.333906 0.0024 MDMin: 191 17:23:11 -862.333908 0.0025 MDMin: 192 17:23:14 -862.333910 0.0025 MDMin: 193 17:23:16 -862.333911 0.0025 MDMin: 194 17:23:18 -862.333912 0.0025 MDMin: 195 17:23:20 -862.333913 0.0025 MDMin: 196 17:23:23 -862.333914 0.0025 MDMin: 197 17:23:25 -862.333916 0.0025 MDMin: 198 17:23:26 -862.333918 0.0025 MDMin: 199 17:23:27 -862.333920 0.0025 MDMin: 200 17:23:30 -862.333922 0.0025 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 862.328738 Iterations: 15 Function evaluations: 30 Formation Energy: 0.2830920612651653 Migration Energy: 0.42209545964851714 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:23:50 -1687.894418 0.3021 MDMin: 1 17:23:54 -1687.914287 0.2734 MDMin: 2 17:23:58 -1687.960500 0.1949 MDMin: 3 17:24:00 -1688.005613 0.1238 MDMin: 4 17:24:01 -1688.037139 0.1198 MDMin: 5 17:24:06 -1688.060825 0.0925 MDMin: 6 17:24:10 -1688.080819 0.0840 MDMin: 7 17:24:12 -1688.094960 0.1527 MDMin: 8 17:24:14 -1688.098075 0.0598 MDMin: 9 17:24:15 -1688.102201 0.0578 MDMin: 10 17:24:18 -1688.106843 0.0530 MDMin: 11 17:24:21 -1688.111861 0.0482 MDMin: 12 17:24:24 -1688.116999 0.0427 MDMin: 13 17:24:26 -1688.121789 0.0383 MDMin: 14 17:24:27 -1688.125052 0.0513 MDMin: 15 17:24:28 -1688.126237 0.0332 MDMin: 16 17:24:29 -1688.127724 0.0315 MDMin: 17 17:24:30 -1688.129483 0.0295 MDMin: 18 17:24:31 -1688.131449 0.0271 MDMin: 19 17:24:32 -1688.133547 0.0245 MDMin: 20 17:24:33 -1688.135696 0.0217 MDMin: 21 17:24:34 -1688.137803 0.0188 MDMin: 22 17:24:35 -1688.139690 0.0179 MDMin: 23 17:24:37 -1688.140724 0.0256 MDMin: 24 17:24:41 -1688.140919 0.0151 MDMin: 25 17:24:43 -1688.141272 0.0138 MDMin: 26 17:24:46 -1688.141730 0.0131 MDMin: 27 17:24:47 -1688.142271 0.0123 MDMin: 28 17:24:49 -1688.142878 0.0114 MDMin: 29 17:24:51 -1688.143533 0.0104 MDMin: 30 17:24:52 -1688.144216 0.0095 MDMin: 31 17:24:53 -1688.144907 0.0086 MDMin: 32 17:24:55 -1688.145585 0.0084 MDMin: 33 17:24:56 -1688.146182 0.0137 MDMin: 34 17:24:57 -1688.146427 0.0117 MDMin: 35 17:24:58 -1688.146476 0.0086 MDMin: 36 17:25:00 -1688.146569 0.0062 MDMin: 37 17:25:01 -1688.146701 0.0060 MDMin: 38 17:25:04 -1688.146864 0.0058 MDMin: 39 17:25:06 -1688.147054 0.0055 MDMin: 40 17:25:08 -1688.147265 0.0052 MDMin: 41 17:25:10 -1688.147495 0.0051 MDMin: 42 17:25:12 -1688.147737 0.0046 MDMin: 43 17:25:14 -1688.147986 0.0048 MDMin: 44 17:25:17 -1688.148233 0.0048 MDMin: 45 17:25:20 -1688.148445 0.0088 MDMin: 46 17:25:22 -1688.148519 0.0046 MDMin: 47 17:25:25 -1688.148562 0.0035 MDMin: 48 17:25:28 -1688.148620 0.0035 MDMin: 49 17:25:30 -1688.148692 0.0034 MDMin: 50 17:25:34 -1688.148775 0.0033 MDMin: 51 17:25:36 -1688.148867 0.0031 MDMin: 52 17:25:38 -1688.148968 0.0030 MDMin: 53 17:25:41 -1688.149076 0.0028 MDMin: 54 17:25:44 -1688.149188 0.0029 MDMin: 55 17:25:46 -1688.149301 0.0028 MDMin: 56 17:25:49 -1688.149405 0.0048 MDMin: 57 17:25:52 -1688.149453 0.0042 MDMin: 58 17:25:55 -1688.149464 0.0028 MDMin: 59 17:25:58 -1688.149483 0.0021 MDMin: 60 17:26:02 -1688.149509 0.0022 MDMin: 61 17:26:04 -1688.149541 0.0021 MDMin: 62 17:26:07 -1688.149579 0.0020 MDMin: 63 17:26:11 -1688.149621 0.0019 MDMin: 64 17:26:13 -1688.149667 0.0019 MDMin: 65 17:26:14 -1688.149717 0.0017 MDMin: 66 17:26:17 -1688.149769 0.0018 MDMin: 67 17:26:19 -1688.149822 0.0017 MDMin: 68 17:26:22 -1688.149872 0.0028 MDMin: 69 17:26:23 -1688.149902 0.0032 MDMin: 70 17:26:25 -1688.149907 0.0019 MDMin: 71 17:26:26 -1688.149917 0.0017 MDMin: 72 17:26:28 -1688.149930 0.0017 MDMin: 73 17:26:29 -1688.149945 0.0017 MDMin: 74 17:26:30 -1688.149963 0.0017 MDMin: 75 17:26:32 -1688.149984 0.0017 MDMin: 76 17:26:34 -1688.150006 0.0017 MDMin: 77 17:26:35 -1688.150030 0.0017 MDMin: 78 17:26:36 -1688.150055 0.0017 MDMin: 79 17:26:37 -1688.150080 0.0017 MDMin: 80 17:26:38 -1688.150102 0.0023 MDMin: 81 17:26:39 -1688.150110 0.0017 MDMin: 82 17:26:40 -1688.150115 0.0017 MDMin: 83 17:26:41 -1688.150121 0.0017 MDMin: 84 17:26:42 -1688.150129 0.0017 MDMin: 85 17:26:42 -1688.150138 0.0017 MDMin: 86 17:26:43 -1688.150148 0.0017 MDMin: 87 17:26:44 -1688.150159 0.0016 MDMin: 88 17:26:46 -1688.150171 0.0016 MDMin: 89 17:26:46 -1688.150183 0.0016 MDMin: 90 17:26:47 -1688.150196 0.0016 MDMin: 91 17:26:49 -1688.150207 0.0029 MDMin: 92 17:26:51 -1688.150212 0.0032 MDMin: 93 17:26:52 -1688.150213 0.0019 MDMin: 94 17:26:53 -1688.150215 0.0016 MDMin: 95 17:26:54 -1688.150218 0.0016 MDMin: 96 17:26:55 -1688.150221 0.0016 MDMin: 97 17:26:57 -1688.150225 0.0016 MDMin: 98 17:26:58 -1688.150230 0.0016 MDMin: 99 17:26:59 -1688.150235 0.0016 MDMin: 100 17:27:00 -1688.150240 0.0016 MDMin: 101 17:27:02 -1688.150246 0.0016 MDMin: 102 17:27:04 -1688.150251 0.0016 MDMin: 103 17:27:06 -1688.150255 0.0022 MDMin: 104 17:27:08 -1688.150256 0.0015 MDMin: 105 17:27:11 -1688.150258 0.0015 MDMin: 106 17:27:14 -1688.150260 0.0015 MDMin: 107 17:27:16 -1688.150262 0.0015 MDMin: 108 17:27:18 -1688.150264 0.0015 MDMin: 109 17:27:19 -1688.150267 0.0015 MDMin: 110 17:27:22 -1688.150269 0.0015 MDMin: 111 17:27:25 -1688.150272 0.0015 MDMin: 112 17:27:28 -1688.150274 0.0015 MDMin: 113 17:27:30 -1688.150275 0.0015 MDMin: 114 17:27:32 -1688.150275 0.0015 MDMin: 115 17:27:35 -1688.150276 0.0015 MDMin: 116 17:27:37 -1688.150277 0.0015 MDMin: 117 17:27:39 -1688.150278 0.0015 MDMin: 118 17:27:42 -1688.150279 0.0015 MDMin: 119 17:27:44 -1688.150280 0.0015 MDMin: 120 17:27:46 -1688.150281 0.0015 MDMin: 121 17:27:49 -1688.150282 0.0015 MDMin: 122 17:27:51 -1688.150283 0.0015 MDMin: 123 17:27:53 -1688.150283 0.0015 MDMin: 124 17:27:56 -1688.150284 0.0014 MDMin: 125 17:27:58 -1688.150284 0.0014 MDMin: 126 17:28:01 -1688.150284 0.0014 MDMin: 127 17:28:02 -1688.150284 0.0014 MDMin: 128 17:28:05 -1688.150284 0.0014 MDMin: 129 17:28:06 -1688.150284 0.0014 MDMin: 130 17:28:08 -1688.150284 0.0014 MDMin: 131 17:28:10 -1688.150283 0.0014 MDMin: 132 17:28:13 -1688.150283 0.0014 MDMin: 133 17:28:15 -1688.150283 0.0014 MDMin: 134 17:28:18 -1688.150282 0.0014 MDMin: 135 17:28:20 -1688.150282 0.0014 MDMin: 136 17:28:21 -1688.150281 0.0014 MDMin: 137 17:28:22 -1688.150281 0.0014 MDMin: 138 17:28:23 -1688.150281 0.0014 MDMin: 139 17:28:25 -1688.150281 0.0014 MDMin: 140 17:28:28 -1688.150280 0.0014 MDMin: 141 17:28:30 -1688.150280 0.0014 MDMin: 142 17:28:32 -1688.150280 0.0014 MDMin: 143 17:28:34 -1688.150279 0.0014 MDMin: 144 17:28:35 -1688.150279 0.0014 MDMin: 145 17:28:36 -1688.150278 0.0014 MDMin: 146 17:28:38 -1688.150277 0.0014 MDMin: 147 17:28:40 -1688.150276 0.0015 MDMin: 148 17:28:42 -1688.150275 0.0015 MDMin: 149 17:28:44 -1688.150274 0.0015 MDMin: 150 17:28:45 -1688.150274 0.0015 MDMin: 151 17:28:47 -1688.150274 0.0015 MDMin: 152 17:28:49 -1688.150274 0.0015 MDMin: 153 17:28:51 -1688.150273 0.0015 MDMin: 154 17:28:53 -1688.150273 0.0015 MDMin: 155 17:28:54 -1688.150272 0.0016 MDMin: 156 17:28:55 -1688.150272 0.0016 MDMin: 157 17:28:57 -1688.150271 0.0016 MDMin: 158 17:28:59 -1688.150271 0.0016 MDMin: 159 17:29:01 -1688.150270 0.0016 MDMin: 160 17:29:03 -1688.150269 0.0017 MDMin: 161 17:29:04 -1688.150268 0.0017 MDMin: 162 17:29:05 -1688.150268 0.0017 MDMin: 163 17:29:07 -1688.150268 0.0017 MDMin: 164 17:29:09 -1688.150268 0.0017 MDMin: 165 17:29:11 -1688.150268 0.0017 MDMin: 166 17:29:12 -1688.150267 0.0017 MDMin: 167 17:29:14 -1688.150267 0.0018 MDMin: 168 17:29:15 -1688.150267 0.0018 MDMin: 169 17:29:16 -1688.150266 0.0018 MDMin: 170 17:29:17 -1688.150266 0.0018 MDMin: 171 17:29:18 -1688.150266 0.0018 MDMin: 172 17:29:19 -1688.150265 0.0019 MDMin: 173 17:29:20 -1688.150265 0.0019 MDMin: 174 17:29:21 -1688.150265 0.0019 MDMin: 175 17:29:23 -1688.150265 0.0019 MDMin: 176 17:29:24 -1688.150265 0.0019 MDMin: 177 17:29:25 -1688.150265 0.0020 MDMin: 178 17:29:26 -1688.150265 0.0020 MDMin: 179 17:29:27 -1688.150265 0.0020 MDMin: 180 17:29:29 -1688.150266 0.0020 MDMin: 181 17:29:30 -1688.150266 0.0020 MDMin: 182 17:29:31 -1688.150266 0.0020 MDMin: 183 17:29:32 -1688.150267 0.0021 MDMin: 184 17:29:33 -1688.150267 0.0021 MDMin: 185 17:29:34 -1688.150268 0.0021 MDMin: 186 17:29:35 -1688.150268 0.0021 MDMin: 187 17:29:36 -1688.150268 0.0021 MDMin: 188 17:29:37 -1688.150269 0.0021 MDMin: 189 17:29:38 -1688.150269 0.0022 MDMin: 190 17:29:39 -1688.150270 0.0022 MDMin: 191 17:29:40 -1688.150271 0.0022 MDMin: 192 17:29:41 -1688.150271 0.0022 MDMin: 193 17:29:42 -1688.150272 0.0022 MDMin: 194 17:29:43 -1688.150274 0.0022 MDMin: 195 17:29:45 -1688.150275 0.0023 MDMin: 196 17:29:47 -1688.150276 0.0023 MDMin: 197 17:29:48 -1688.150277 0.0023 MDMin: 198 17:29:50 -1688.150277 0.0023 MDMin: 199 17:29:52 -1688.150278 0.0023 MDMin: 200 17:29:54 -1688.150279 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1688.145038 Iterations: 15 Function evaluations: 30 Formation Energy: 0.2710187660613883 Migration Energy: 0.42288026106007237 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:30:15 -2919.838817 0.3070 MDMin: 1 17:30:19 -2919.858616 0.2777 MDMin: 2 17:30:22 -2919.904669 0.1977 MDMin: 3 17:30:26 -2919.949619 0.1240 MDMin: 4 17:30:30 -2919.981013 0.1201 MDMin: 5 17:30:34 -2920.004643 0.0929 MDMin: 6 17:30:38 -2920.024662 0.0836 MDMin: 7 17:30:42 -2920.038910 0.1514 MDMin: 8 17:30:45 -2920.042084 0.0595 MDMin: 9 17:30:48 -2920.046168 0.0575 MDMin: 10 17:30:51 -2920.050789 0.0527 MDMin: 11 17:30:53 -2920.055799 0.0479 MDMin: 12 17:30:55 -2920.060961 0.0424 MDMin: 13 17:30:59 -2920.065888 0.0372 MDMin: 14 17:31:02 -2920.069613 0.0483 MDMin: 15 17:31:05 -2920.070991 0.0320 MDMin: 16 17:31:08 -2920.072329 0.0304 MDMin: 17 17:31:10 -2920.073900 0.0286 MDMin: 18 17:31:14 -2920.075670 0.0264 MDMin: 19 17:31:18 -2920.077568 0.0240 MDMin: 20 17:31:22 -2920.079505 0.0215 MDMin: 21 17:31:26 -2920.081310 0.0197 MDMin: 22 17:31:30 -2920.082524 0.0278 MDMin: 23 17:31:31 -2920.082962 0.0167 MDMin: 24 17:31:33 -2920.083529 0.0159 MDMin: 25 17:31:35 -2920.084205 0.0149 MDMin: 26 17:31:37 -2920.084965 0.0138 MDMin: 27 17:31:39 -2920.085784 0.0125 MDMin: 28 17:31:41 -2920.086638 0.0112 MDMin: 29 17:31:42 -2920.087500 0.0100 MDMin: 30 17:31:43 -2920.088343 0.0088 MDMin: 31 17:31:44 -2920.089115 0.0137 MDMin: 32 17:31:46 -2920.089515 0.0228 MDMin: 33 17:31:47 -2920.089538 0.0194 MDMin: 34 17:31:48 -2920.089607 0.0101 MDMin: 35 17:31:50 -2920.089738 0.0068 MDMin: 36 17:31:51 -2920.089906 0.0066 MDMin: 37 17:31:53 -2920.090107 0.0063 MDMin: 38 17:31:54 -2920.090338 0.0060 MDMin: 39 17:31:55 -2920.090592 0.0057 MDMin: 40 17:31:57 -2920.090863 0.0054 MDMin: 41 17:31:58 -2920.091146 0.0049 MDMin: 42 17:32:00 -2920.091436 0.0050 MDMin: 43 17:32:03 -2920.091722 0.0049 MDMin: 44 17:32:05 -2920.091964 0.0088 MDMin: 45 17:32:08 -2920.092038 0.0043 MDMin: 46 17:32:11 -2920.092092 0.0037 MDMin: 47 17:32:14 -2920.092161 0.0037 MDMin: 48 17:32:17 -2920.092245 0.0035 MDMin: 49 17:32:19 -2920.092341 0.0034 MDMin: 50 17:32:22 -2920.092449 0.0033 MDMin: 51 17:32:25 -2920.092566 0.0031 MDMin: 52 17:32:28 -2920.092691 0.0029 MDMin: 53 17:32:32 -2920.092821 0.0029 MDMin: 54 17:32:34 -2920.092955 0.0028 MDMin: 55 17:32:37 -2920.093084 0.0057 MDMin: 56 17:32:39 -2920.093159 0.0101 MDMin: 57 17:32:40 -2920.093165 0.0076 MDMin: 58 17:32:42 -2920.093180 0.0030 MDMin: 59 17:32:46 -2920.093207 0.0023 MDMin: 60 17:32:49 -2920.093241 0.0022 MDMin: 61 17:32:53 -2920.093282 0.0022 MDMin: 62 17:32:56 -2920.093329 0.0021 MDMin: 63 17:32:59 -2920.093382 0.0021 MDMin: 64 17:33:03 -2920.093440 0.0019 MDMin: 65 17:33:05 -2920.093502 0.0020 MDMin: 66 17:33:09 -2920.093567 0.0020 MDMin: 67 17:33:13 -2920.093630 0.0036 MDMin: 68 17:33:16 -2920.093667 0.0048 MDMin: 69 17:33:18 -2920.093677 0.0020 MDMin: 70 17:33:20 -2920.093693 0.0017 MDMin: 71 17:33:21 -2920.093714 0.0017 MDMin: 72 17:33:24 -2920.093738 0.0017 MDMin: 73 17:33:26 -2920.093767 0.0017 MDMin: 74 17:33:27 -2920.093799 0.0017 MDMin: 75 17:33:29 -2920.093834 0.0017 MDMin: 76 17:33:31 -2920.093872 0.0017 MDMin: 77 17:33:34 -2920.093912 0.0017 MDMin: 78 17:33:38 -2920.093951 0.0027 MDMin: 79 17:33:41 -2920.093977 0.0043 MDMin: 80 17:33:44 -2920.093983 0.0016 MDMin: 81 17:33:47 -2920.093993 0.0016 MDMin: 82 17:33:51 -2920.094006 0.0016 MDMin: 83 17:33:54 -2920.094022 0.0016 MDMin: 84 17:33:57 -2920.094039 0.0016 MDMin: 85 17:34:01 -2920.094059 0.0016 MDMin: 86 17:34:04 -2920.094081 0.0016 MDMin: 87 17:34:07 -2920.094104 0.0016 MDMin: 88 17:34:10 -2920.094128 0.0016 MDMin: 89 17:34:14 -2920.094148 0.0032 MDMin: 90 17:34:17 -2920.094155 0.0016 MDMin: 91 17:34:19 -2920.094162 0.0016 MDMin: 92 17:34:22 -2920.094171 0.0016 MDMin: 93 17:34:26 -2920.094181 0.0016 MDMin: 94 17:34:30 -2920.094193 0.0016 MDMin: 95 17:34:33 -2920.094205 0.0016 MDMin: 96 17:34:36 -2920.094219 0.0016 MDMin: 97 17:34:38 -2920.094234 0.0016 MDMin: 98 17:34:42 -2920.094249 0.0016 MDMin: 99 17:34:44 -2920.094260 0.0027 MDMin: 100 17:34:47 -2920.094265 0.0015 MDMin: 101 17:34:50 -2920.094269 0.0015 MDMin: 102 17:34:53 -2920.094275 0.0015 MDMin: 103 17:34:55 -2920.094282 0.0015 MDMin: 104 17:34:58 -2920.094290 0.0015 MDMin: 105 17:34:59 -2920.094299 0.0015 MDMin: 106 17:35:01 -2920.094308 0.0015 MDMin: 107 17:35:02 -2920.094318 0.0015 MDMin: 108 17:35:03 -2920.094328 0.0015 MDMin: 109 17:35:05 -2920.094335 0.0024 MDMin: 110 17:35:06 -2920.094338 0.0015 MDMin: 111 17:35:08 -2920.094341 0.0015 MDMin: 112 17:35:09 -2920.094344 0.0015 MDMin: 113 17:35:11 -2920.094348 0.0015 MDMin: 114 17:35:14 -2920.094353 0.0015 MDMin: 115 17:35:16 -2920.094358 0.0015 MDMin: 116 17:35:18 -2920.094364 0.0015 MDMin: 117 17:35:20 -2920.094369 0.0015 MDMin: 118 17:35:22 -2920.094375 0.0015 MDMin: 119 17:35:24 -2920.094381 0.0014 MDMin: 120 17:35:26 -2920.094387 0.0014 MDMin: 121 17:35:28 -2920.094393 0.0015 MDMin: 122 17:35:30 -2920.094396 0.0040 MDMin: 123 17:35:32 -2920.094396 0.0033 MDMin: 124 17:35:34 -2920.094397 0.0017 MDMin: 125 17:35:36 -2920.094397 0.0014 MDMin: 126 17:35:37 -2920.094398 0.0014 MDMin: 127 17:35:40 -2920.094400 0.0014 MDMin: 128 17:35:41 -2920.094401 0.0014 MDMin: 129 17:35:43 -2920.094403 0.0014 MDMin: 130 17:35:44 -2920.094405 0.0014 MDMin: 131 17:35:45 -2920.094406 0.0014 MDMin: 132 17:35:47 -2920.094408 0.0014 MDMin: 133 17:35:48 -2920.094410 0.0014 MDMin: 134 17:35:49 -2920.094412 0.0014 MDMin: 135 17:35:50 -2920.094413 0.0014 MDMin: 136 17:35:52 -2920.094414 0.0022 MDMin: 137 17:35:53 -2920.094414 0.0014 MDMin: 138 17:35:55 -2920.094414 0.0014 MDMin: 139 17:35:56 -2920.094415 0.0014 MDMin: 140 17:35:57 -2920.094415 0.0014 MDMin: 141 17:35:59 -2920.094415 0.0014 MDMin: 142 17:36:00 -2920.094416 0.0014 MDMin: 143 17:36:01 -2920.094416 0.0014 MDMin: 144 17:36:03 -2920.094416 0.0014 MDMin: 145 17:36:04 -2920.094416 0.0014 MDMin: 146 17:36:05 -2920.094416 0.0014 MDMin: 147 17:36:07 -2920.094416 0.0014 MDMin: 148 17:36:08 -2920.094416 0.0015 MDMin: 149 17:36:11 -2920.094416 0.0015 MDMin: 150 17:36:14 -2920.094416 0.0015 MDMin: 151 17:36:16 -2920.094416 0.0015 MDMin: 152 17:36:18 -2920.094415 0.0015 MDMin: 153 17:36:21 -2920.094415 0.0015 MDMin: 154 17:36:24 -2920.094415 0.0015 MDMin: 155 17:36:26 -2920.094415 0.0015 MDMin: 156 17:36:27 -2920.094414 0.0015 MDMin: 157 17:36:28 -2920.094414 0.0015 MDMin: 158 17:36:30 -2920.094413 0.0015 MDMin: 159 17:36:31 -2920.094413 0.0016 MDMin: 160 17:36:32 -2920.094412 0.0016 MDMin: 161 17:36:34 -2920.094411 0.0016 MDMin: 162 17:36:36 -2920.094411 0.0016 MDMin: 163 17:36:38 -2920.094411 0.0016 MDMin: 164 17:36:41 -2920.094411 0.0016 MDMin: 165 17:36:42 -2920.094410 0.0016 MDMin: 166 17:36:44 -2920.094410 0.0016 MDMin: 167 17:36:46 -2920.094409 0.0016 MDMin: 168 17:36:48 -2920.094409 0.0017 MDMin: 169 17:36:49 -2920.094408 0.0017 MDMin: 170 17:36:50 -2920.094407 0.0017 MDMin: 171 17:36:52 -2920.094406 0.0017 MDMin: 172 17:36:53 -2920.094406 0.0017 MDMin: 173 17:36:54 -2920.094406 0.0017 MDMin: 174 17:36:56 -2920.094405 0.0017 MDMin: 175 17:36:58 -2920.094405 0.0017 MDMin: 176 17:37:00 -2920.094405 0.0018 MDMin: 177 17:37:03 -2920.094404 0.0018 MDMin: 178 17:37:05 -2920.094404 0.0018 MDMin: 179 17:37:07 -2920.094403 0.0018 MDMin: 180 17:37:09 -2920.094403 0.0018 MDMin: 181 17:37:10 -2920.094402 0.0018 MDMin: 182 17:37:11 -2920.094401 0.0019 MDMin: 183 17:37:12 -2920.094401 0.0019 MDMin: 184 17:37:14 -2920.094401 0.0019 MDMin: 185 17:37:15 -2920.094401 0.0019 MDMin: 186 17:37:17 -2920.094400 0.0019 MDMin: 187 17:37:19 -2920.094400 0.0019 MDMin: 188 17:37:22 -2920.094400 0.0019 MDMin: 189 17:37:24 -2920.094400 0.0019 MDMin: 190 17:37:26 -2920.094400 0.0019 MDMin: 191 17:37:28 -2920.094400 0.0020 MDMin: 192 17:37:30 -2920.094399 0.0020 MDMin: 193 17:37:32 -2920.094399 0.0020 MDMin: 194 17:37:33 -2920.094399 0.0020 MDMin: 195 17:37:36 -2920.094399 0.0020 MDMin: 196 17:37:38 -2920.094399 0.0020 MDMin: 197 17:37:40 -2920.094400 0.0020 MDMin: 198 17:37:41 -2920.094400 0.0020 MDMin: 199 17:37:43 -2920.094400 0.0020 MDMin: 200 17:37:44 -2920.094400 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2920.089159 Iterations: 15 Function evaluations: 30 Formation Energy: 0.26596222414445947 Migration Energy: 0.42243912553522023 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.42209545964851714, 0.2830920612651653] [5, 0.42288026106007237, 0.2710187660613883] [6, 0.42243912553522023, 0.26596222414445947] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.42209545964851714, 0.42288026106007237] Fitting Results: (array([ 0.42370366, -0.10292478]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.42288026106007237, 0.42243912553522023] Fitting Results: (array([0.42183317, 0.13088636]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.42209545964851714, 0.42288026106007237, 0.42243912553522023] Fitting Results: (array([ 0.422881 , -0.04346709]), array([1.8962803e-07]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.2830920612651653, 0.2710187660613883] Fitting Results: (array([0.2583517 , 1.58338298]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.2710187660613883, 0.26596222414445947] Fitting Results: (array([0.25901642, 1.50029266]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.2830920612651653, 0.2710187660613883, 0.26596222414445947] Fitting Results: (array([0.25864405, 1.56225328]), array([2.39482072e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.4218331701439399, 0.001047827400710799] Vacancy Formation Energy: [0.2590164248080188, 0.00037237026011038843] 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" 0.4218331701439399 "source-unit" "eV" "source-std-uncert-value" 0.001047827400710799 } "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" [ "fcc" ] } "host-a" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-b" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-c" { "source-value" 5.526318043470383 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } } { "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" 0.2590164248080188 "source-unit" "eV" "source-std-uncert-value" 0.00037237026011038843 } "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" [ "fcc" ] } "host-a" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-b" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "host-c" { "source-value" 5.526318043470383 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Ca" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.537787070934563 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.526318043470383 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.526318043470383 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ca" ] } } ]