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 MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002 fcc [5.580486714839936] 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 15:54:27 -466.937753 0.6200 MDMin: 1 15:54:28 -466.971237 0.5878 MDMin: 2 15:54:28 -467.058571 0.4954 MDMin: 3 15:54:29 -467.165250 0.3639 MDMin: 4 15:54:29 -467.255848 0.2234 MDMin: 5 15:54:30 -467.312990 0.1666 MDMin: 6 15:54:30 -467.341987 0.1272 MDMin: 7 15:54:31 -467.355548 0.0715 MDMin: 8 15:54:32 -467.362224 0.0500 MDMin: 9 15:54:33 -467.364442 0.1065 MDMin: 10 15:54:33 -467.364517 0.0903 MDMin: 11 15:54:34 -467.364743 0.0668 MDMin: 12 15:54:35 -467.365130 0.0291 MDMin: 13 15:54:35 -467.365724 0.0238 MDMin: 14 15:54:36 -467.366346 0.0215 MDMin: 15 15:54:37 -467.367029 0.0186 MDMin: 16 15:54:38 -467.367757 0.0154 MDMin: 17 15:54:39 -467.368442 0.0124 MDMin: 18 15:54:39 -467.369135 0.0133 MDMin: 19 15:54:40 -467.369606 0.0174 MDMin: 20 15:54:41 -467.369818 0.0118 MDMin: 21 15:54:42 -467.370011 0.0214 MDMin: 22 15:54:42 -467.370228 0.0360 MDMin: 23 15:54:43 -467.370460 0.0431 MDMin: 24 15:54:44 -467.370717 0.0302 MDMin: 25 15:54:45 -467.371032 0.0238 MDMin: 26 15:54:46 -467.371391 0.0185 MDMin: 27 15:54:47 -467.371742 0.0125 MDMin: 28 15:54:48 -467.372057 0.0095 MDMin: 29 15:54:49 -467.372299 0.0171 MDMin: 30 15:54:50 -467.372404 0.0079 MDMin: 31 15:54:50 -467.372456 0.0062 MDMin: 32 15:54:51 -467.372521 0.0058 MDMin: 33 15:54:52 -467.372594 0.0053 MDMin: 34 15:54:53 -467.372676 0.0048 MDMin: 35 15:54:54 -467.372763 0.0042 MDMin: 36 15:54:55 -467.372855 0.0037 MDMin: 37 15:54:56 -467.372949 0.0032 MDMin: 38 15:54:56 -467.373045 0.0027 MDMin: 39 15:54:57 -467.373140 0.0022 MDMin: 40 15:54:58 -467.373226 0.0030 MDMin: 41 15:54:59 -467.373251 0.0021 MDMin: 42 15:55:00 -467.373254 0.0018 MDMin: 43 15:55:01 -467.373260 0.0017 MDMin: 44 15:55:02 -467.373271 0.0016 MDMin: 45 15:55:03 -467.373285 0.0016 MDMin: 46 15:55:04 -467.373302 0.0015 MDMin: 47 15:55:05 -467.373322 0.0015 MDMin: 48 15:55:05 -467.373345 0.0015 MDMin: 49 15:55:06 -467.373370 0.0015 MDMin: 50 15:55:07 -467.373398 0.0015 MDMin: 51 15:55:08 -467.373428 0.0015 MDMin: 52 15:55:08 -467.373460 0.0015 MDMin: 53 15:55:09 -467.373495 0.0015 MDMin: 54 15:55:10 -467.373531 0.0016 MDMin: 55 15:55:10 -467.373570 0.0015 MDMin: 56 15:55:11 -467.373603 0.0018 MDMin: 57 15:55:12 -467.373605 0.0017 MDMin: 58 15:55:13 -467.373609 0.0016 MDMin: 59 15:55:14 -467.373616 0.0015 MDMin: 60 15:55:15 -467.373623 0.0015 MDMin: 61 15:55:16 -467.373633 0.0015 MDMin: 62 15:55:17 -467.373643 0.0015 MDMin: 63 15:55:17 -467.373655 0.0015 MDMin: 64 15:55:18 -467.373669 0.0015 MDMin: 65 15:55:19 -467.373683 0.0015 MDMin: 66 15:55:20 -467.373699 0.0015 MDMin: 67 15:55:21 -467.373716 0.0015 MDMin: 68 15:55:23 -467.373733 0.0015 MDMin: 69 15:55:23 -467.373749 0.0015 MDMin: 70 15:55:24 -467.373755 0.0015 MDMin: 71 15:55:25 -467.373760 0.0014 MDMin: 72 15:55:26 -467.373765 0.0014 MDMin: 73 15:55:27 -467.373771 0.0014 MDMin: 74 15:55:28 -467.373778 0.0014 MDMin: 75 15:55:29 -467.373787 0.0014 MDMin: 76 15:55:29 -467.373796 0.0014 MDMin: 77 15:55:30 -467.373806 0.0014 MDMin: 78 15:55:31 -467.373817 0.0014 MDMin: 79 15:55:32 -467.373828 0.0014 MDMin: 80 15:55:33 -467.373841 0.0014 MDMin: 81 15:55:34 -467.373854 0.0014 MDMin: 82 15:55:35 -467.373868 0.0014 MDMin: 83 15:55:35 -467.373881 0.0013 MDMin: 84 15:55:36 -467.373893 0.0014 MDMin: 85 15:55:37 -467.373897 0.0013 MDMin: 86 15:55:38 -467.373900 0.0013 MDMin: 87 15:55:39 -467.373905 0.0013 MDMin: 88 15:55:40 -467.373910 0.0013 MDMin: 89 15:55:40 -467.373916 0.0013 MDMin: 90 15:55:41 -467.373923 0.0013 MDMin: 91 15:55:42 -467.373930 0.0013 MDMin: 92 15:55:43 -467.373937 0.0013 MDMin: 93 15:55:43 -467.373946 0.0013 MDMin: 94 15:55:43 -467.373954 0.0012 MDMin: 95 15:55:44 -467.373963 0.0012 MDMin: 96 15:55:45 -467.373973 0.0012 MDMin: 97 15:55:46 -467.373980 0.0012 MDMin: 98 15:55:46 -467.373982 0.0012 MDMin: 99 15:55:47 -467.373985 0.0012 MDMin: 100 15:55:48 -467.373988 0.0012 MDMin: 101 15:55:49 -467.373992 0.0012 MDMin: 102 15:55:50 -467.373996 0.0012 MDMin: 103 15:55:51 -467.374001 0.0012 MDMin: 104 15:55:51 -467.374006 0.0012 MDMin: 105 15:55:52 -467.374012 0.0012 MDMin: 106 15:55:53 -467.374017 0.0011 MDMin: 107 15:55:54 -467.374023 0.0011 MDMin: 108 15:55:55 -467.374026 0.0012 MDMin: 109 15:55:56 -467.374028 0.0011 MDMin: 110 15:55:57 -467.374030 0.0011 MDMin: 111 15:55:58 -467.374032 0.0011 MDMin: 112 15:55:59 -467.374035 0.0011 MDMin: 113 15:56:00 -467.374038 0.0011 MDMin: 114 15:56:01 -467.374042 0.0011 MDMin: 115 15:56:02 -467.374046 0.0011 MDMin: 116 15:56:03 -467.374050 0.0011 MDMin: 117 15:56:04 -467.374054 0.0011 MDMin: 118 15:56:05 -467.374059 0.0011 MDMin: 119 15:56:06 -467.374064 0.0010 MDMin: 120 15:56:07 -467.374068 0.0015 MDMin: 121 15:56:08 -467.374070 0.0010 MDMin: 122 15:56:08 -467.374071 0.0010 MDMin: 123 15:56:09 -467.374072 0.0010 MDMin: 124 15:56:10 -467.374073 0.0010 MDMin: 125 15:56:11 -467.374075 0.0010 MDMin: 126 15:56:12 -467.374077 0.0010 MDMin: 127 15:56:13 -467.374080 0.0010 Optimization terminated successfully. Current function value: 467.363855 Iterations: 16 Function evaluations: 32 Formation Energy: 1.0948814251786416 Migration Energy: 0.7412640719285264 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:56:18 -915.897782 0.6200 MDMin: 1 15:56:18 -915.931263 0.5878 MDMin: 2 15:56:20 -916.018587 0.4953 MDMin: 3 15:56:21 -916.125251 0.3639 MDMin: 4 15:56:21 -916.215840 0.2234 MDMin: 5 15:56:22 -916.272983 0.1666 MDMin: 6 15:56:23 -916.301963 0.1271 MDMin: 7 15:56:24 -916.315480 0.0714 MDMin: 8 15:56:25 -916.322053 0.0503 MDMin: 9 15:56:26 -916.324166 0.1044 MDMin: 10 15:56:27 -916.324240 0.0895 MDMin: 11 15:56:28 -916.324462 0.0661 MDMin: 12 15:56:29 -916.324846 0.0287 MDMin: 13 15:56:30 -916.325438 0.0237 MDMin: 14 15:56:31 -916.326067 0.0213 MDMin: 15 15:56:32 -916.326771 0.0185 MDMin: 16 15:56:33 -916.327535 0.0155 MDMin: 17 15:56:33 -916.328281 0.0127 MDMin: 18 15:56:34 -916.329069 0.0120 MDMin: 19 15:56:35 -916.329698 0.0177 MDMin: 20 15:56:36 -916.330089 0.0150 MDMin: 21 15:56:36 -916.330309 0.0249 MDMin: 22 15:56:37 -916.330556 0.0379 MDMin: 23 15:56:37 -916.330833 0.0428 MDMin: 24 15:56:37 -916.331148 0.0294 MDMin: 25 15:56:38 -916.331528 0.0229 MDMin: 26 15:56:39 -916.331962 0.0177 MDMin: 27 15:56:39 -916.332411 0.0120 MDMin: 28 15:56:39 -916.332850 0.0102 MDMin: 29 15:56:40 -916.333259 0.0086 MDMin: 30 15:56:41 -916.333600 0.0113 MDMin: 31 15:56:43 -916.333763 0.0075 MDMin: 32 15:56:44 -916.333824 0.0056 MDMin: 33 15:56:46 -916.333907 0.0052 MDMin: 34 15:56:47 -916.334005 0.0049 MDMin: 35 15:56:48 -916.334115 0.0045 MDMin: 36 15:56:50 -916.334237 0.0041 MDMin: 37 15:56:51 -916.334366 0.0037 MDMin: 38 15:56:52 -916.334502 0.0033 MDMin: 39 15:56:53 -916.334642 0.0030 MDMin: 40 15:56:55 -916.334784 0.0026 MDMin: 41 15:56:56 -916.334925 0.0023 MDMin: 42 15:56:57 -916.335060 0.0020 MDMin: 43 15:56:58 -916.335158 0.0042 MDMin: 44 15:56:58 -916.335168 0.0026 MDMin: 45 15:56:59 -916.335188 0.0045 MDMin: 46 15:57:01 -916.335221 0.0093 MDMin: 47 15:57:01 -916.335286 0.0202 MDMin: 48 15:57:02 -916.335485 0.0383 MDMin: 49 15:57:03 -916.335956 0.0507 MDMin: 50 15:57:04 -916.336607 0.0446 MDMin: 51 15:57:05 -916.336796 0.0308 MDMin: 52 15:57:06 -916.336920 0.0231 MDMin: 53 15:57:08 -916.337052 0.0170 MDMin: 54 15:57:08 -916.337183 0.0105 MDMin: 55 15:57:10 -916.337308 0.0086 MDMin: 56 15:57:10 -916.337424 0.0076 MDMin: 57 15:57:12 -916.337522 0.0069 MDMin: 58 15:57:12 -916.337576 0.0054 MDMin: 59 15:57:12 -916.337600 0.0050 MDMin: 60 15:57:14 -916.337630 0.0046 MDMin: 61 15:57:14 -916.337662 0.0075 MDMin: 62 15:57:15 -916.337725 0.0062 MDMin: 63 15:57:17 -916.337770 0.0052 MDMin: 64 15:57:17 -916.337805 0.0051 MDMin: 65 15:57:19 -916.337831 0.0041 MDMin: 66 15:57:19 -916.337858 0.0038 MDMin: 67 15:57:20 -916.337870 0.0051 MDMin: 68 15:57:22 -916.337907 0.0042 MDMin: 69 15:57:24 -916.337927 0.0033 MDMin: 70 15:57:24 -916.337952 0.0030 MDMin: 71 15:57:25 -916.337968 0.0044 MDMin: 72 15:57:27 -916.337994 0.0026 MDMin: 73 15:57:27 -916.338002 0.0040 MDMin: 74 15:57:29 -916.338017 0.0026 MDMin: 75 15:57:30 -916.338025 0.0038 MDMin: 76 15:57:31 -916.338036 0.0026 MDMin: 77 15:57:31 -916.338044 0.0036 MDMin: 78 15:57:32 -916.338051 0.0026 MDMin: 79 15:57:33 -916.338061 0.0024 MDMin: 80 15:57:34 -916.338064 0.0038 MDMin: 81 15:57:34 -916.338079 0.0034 MDMin: 82 15:57:36 -916.338085 0.0027 MDMin: 83 15:57:37 -916.338096 0.0025 MDMin: 84 15:57:38 -916.338105 0.0035 MDMin: 85 15:57:39 -916.338116 0.0024 MDMin: 86 15:57:40 -916.338120 0.0034 MDMin: 87 15:57:41 -916.338127 0.0024 MDMin: 88 15:57:42 -916.338132 0.0033 MDMin: 89 15:57:42 -916.338136 0.0024 MDMin: 90 15:57:43 -916.338142 0.0032 MDMin: 91 15:57:43 -916.338144 0.0024 MDMin: 92 15:57:44 -916.338150 0.0023 MDMin: 93 15:57:45 -916.338151 0.0033 MDMin: 94 15:57:47 -916.338161 0.0031 MDMin: 95 15:57:48 -916.338164 0.0025 MDMin: 96 15:57:49 -916.338172 0.0024 MDMin: 97 15:57:51 -916.338176 0.0032 MDMin: 98 15:57:52 -916.338184 0.0023 MDMin: 99 15:57:53 -916.338186 0.0031 MDMin: 100 15:57:54 -916.338191 0.0023 MDMin: 101 15:57:55 -916.338193 0.0030 MDMin: 102 15:57:56 -916.338197 0.0023 MDMin: 103 15:57:57 -916.338199 0.0030 MDMin: 104 15:57:59 -916.338202 0.0023 MDMin: 105 15:57:59 -916.338205 0.0029 MDMin: 106 15:58:00 -916.338207 0.0023 MDMin: 107 15:58:00 -916.338211 0.0029 MDMin: 108 15:58:01 -916.338212 0.0023 MDMin: 109 15:58:02 -916.338216 0.0022 MDMin: 110 15:58:02 -916.338217 0.0030 MDMin: 111 15:58:03 -916.338223 0.0029 MDMin: 112 15:58:04 -916.338226 0.0024 MDMin: 113 15:58:05 -916.338230 0.0023 MDMin: 114 15:58:05 -916.338233 0.0029 MDMin: 115 15:58:06 -916.338239 0.0022 MDMin: 116 15:58:07 -916.338239 0.0029 MDMin: 117 15:58:08 -916.338243 0.0022 MDMin: 118 15:58:09 -916.338243 0.0028 MDMin: 119 15:58:11 -916.338247 0.0022 MDMin: 120 15:58:11 -916.338248 0.0028 MDMin: 121 15:58:12 -916.338251 0.0022 MDMin: 122 15:58:13 -916.338252 0.0028 MDMin: 123 15:58:13 -916.338254 0.0023 MDMin: 124 15:58:14 -916.338256 0.0027 MDMin: 125 15:58:15 -916.338258 0.0023 MDMin: 126 15:58:16 -916.338260 0.0027 MDMin: 127 15:58:17 -916.338261 0.0023 MDMin: 128 15:58:18 -916.338264 0.0027 MDMin: 129 15:58:19 -916.338265 0.0023 MDMin: 130 15:58:20 -916.338268 0.0022 MDMin: 131 15:58:21 -916.338267 0.0028 MDMin: 132 15:58:22 -916.338272 0.0027 MDMin: 133 15:58:23 -916.338274 0.0023 MDMin: 134 15:58:23 -916.338277 0.0022 MDMin: 135 15:58:24 -916.338279 0.0027 MDMin: 136 15:58:25 -916.338283 0.0026 MDMin: 137 15:58:26 -916.338284 0.0023 MDMin: 138 15:58:26 -916.338287 0.0022 MDMin: 139 15:58:27 -916.338289 0.0027 MDMin: 140 15:58:29 -916.338292 0.0022 MDMin: 141 15:58:30 -916.338293 0.0026 MDMin: 142 15:58:30 -916.338295 0.0022 MDMin: 143 15:58:31 -916.338296 0.0026 MDMin: 144 15:58:32 -916.338298 0.0022 MDMin: 145 15:58:34 -916.338299 0.0026 MDMin: 146 15:58:34 -916.338300 0.0022 MDMin: 147 15:58:35 -916.338301 0.0026 MDMin: 148 15:58:36 -916.338303 0.0022 MDMin: 149 15:58:36 -916.338304 0.0026 MDMin: 150 15:58:37 -916.338305 0.0022 MDMin: 151 15:58:38 -916.338307 0.0026 MDMin: 152 15:58:38 -916.338308 0.0022 MDMin: 153 15:58:39 -916.338310 0.0025 MDMin: 154 15:58:40 -916.338310 0.0022 MDMin: 155 15:58:41 -916.338312 0.0021 MDMin: 156 15:58:42 -916.338312 0.0027 MDMin: 157 15:58:43 -916.338315 0.0026 MDMin: 158 15:58:43 -916.338317 0.0022 MDMin: 159 15:58:44 -916.338319 0.0022 MDMin: 160 15:58:45 -916.338320 0.0026 MDMin: 161 15:58:45 -916.338323 0.0025 MDMin: 162 15:58:46 -916.338324 0.0023 MDMin: 163 15:58:47 -916.338326 0.0022 MDMin: 164 15:58:48 -916.338327 0.0025 MDMin: 165 15:58:49 -916.338330 0.0021 MDMin: 166 15:58:50 -916.338330 0.0025 MDMin: 167 15:58:51 -916.338332 0.0021 MDMin: 168 15:58:52 -916.338332 0.0025 MDMin: 169 15:58:53 -916.338334 0.0021 MDMin: 170 15:58:53 -916.338334 0.0025 MDMin: 171 15:58:55 -916.338336 0.0021 MDMin: 172 15:58:56 -916.338336 0.0025 MDMin: 173 15:58:56 -916.338338 0.0022 MDMin: 174 15:58:58 -916.338338 0.0025 MDMin: 175 15:58:58 -916.338340 0.0022 MDMin: 176 15:59:00 -916.338340 0.0025 MDMin: 177 15:59:01 -916.338341 0.0022 MDMin: 178 15:59:02 -916.338343 0.0024 MDMin: 179 15:59:03 -916.338343 0.0022 MDMin: 180 15:59:04 -916.338345 0.0024 MDMin: 181 15:59:05 -916.338345 0.0022 MDMin: 182 15:59:05 -916.338347 0.0024 MDMin: 183 15:59:06 -916.338347 0.0022 MDMin: 184 15:59:07 -916.338348 0.0021 MDMin: 185 15:59:08 -916.338348 0.0025 MDMin: 186 15:59:09 -916.338350 0.0025 MDMin: 187 15:59:10 -916.338352 0.0022 MDMin: 188 15:59:11 -916.338354 0.0021 MDMin: 189 15:59:12 -916.338354 0.0025 MDMin: 190 15:59:13 -916.338356 0.0024 MDMin: 191 15:59:13 -916.338357 0.0022 MDMin: 192 15:59:15 -916.338359 0.0021 MDMin: 193 15:59:16 -916.338360 0.0025 MDMin: 194 15:59:16 -916.338361 0.0024 MDMin: 195 15:59:17 -916.338362 0.0022 MDMin: 196 15:59:18 -916.338363 0.0022 MDMin: 197 15:59:18 -916.338365 0.0024 MDMin: 198 15:59:18 -916.338366 0.0021 MDMin: 199 15:59:19 -916.338366 0.0024 MDMin: 200 15:59:20 -916.338368 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 916.327842 Iterations: 16 Function evaluations: 32 Formation Energy: 1.0948148698951172 Migration Energy: 0.7373430625796118 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:59:24 -1585.657843 0.6199 MDMin: 1 15:59:26 -1585.691319 0.5877 MDMin: 2 15:59:27 -1585.778629 0.4953 MDMin: 3 15:59:28 -1585.885279 0.3638 MDMin: 4 15:59:28 -1585.975860 0.2234 MDMin: 5 15:59:29 -1586.032999 0.1666 MDMin: 6 15:59:29 -1586.061976 0.1271 MDMin: 7 15:59:30 -1586.075488 0.0714 MDMin: 8 15:59:31 -1586.082059 0.0503 MDMin: 9 15:59:32 -1586.084161 0.1044 MDMin: 10 15:59:33 -1586.084235 0.0895 MDMin: 11 15:59:34 -1586.084454 0.0661 MDMin: 12 15:59:35 -1586.084832 0.0287 MDMin: 13 15:59:36 -1586.085415 0.0236 MDMin: 14 15:59:38 -1586.086031 0.0213 MDMin: 15 15:59:39 -1586.086717 0.0184 MDMin: 16 15:59:40 -1586.087462 0.0154 MDMin: 17 15:59:41 -1586.088186 0.0125 MDMin: 18 15:59:42 -1586.088949 0.0121 MDMin: 19 15:59:43 -1586.089552 0.0174 MDMin: 20 15:59:44 -1586.089923 0.0161 MDMin: 21 15:59:45 -1586.090151 0.0267 MDMin: 22 15:59:46 -1586.090402 0.0396 MDMin: 23 15:59:47 -1586.090684 0.0417 MDMin: 24 15:59:49 -1586.091010 0.0289 MDMin: 25 15:59:50 -1586.091404 0.0224 MDMin: 26 15:59:50 -1586.091848 0.0171 MDMin: 27 15:59:51 -1586.092307 0.0118 MDMin: 28 15:59:52 -1586.092757 0.0101 MDMin: 29 15:59:54 -1586.093180 0.0092 MDMin: 30 15:59:55 -1586.093526 0.0108 MDMin: 31 15:59:55 -1586.093684 0.0075 MDMin: 32 15:59:56 -1586.093773 0.0056 MDMin: 33 15:59:57 -1586.093882 0.0052 MDMin: 34 15:59:57 -1586.094008 0.0049 MDMin: 35 15:59:58 -1586.094148 0.0045 MDMin: 36 16:00:00 -1586.094301 0.0041 MDMin: 37 16:00:01 -1586.094465 0.0037 MDMin: 38 16:00:02 -1586.094637 0.0033 MDMin: 39 16:00:03 -1586.094814 0.0029 MDMin: 40 16:00:04 -1586.094995 0.0026 MDMin: 41 16:00:05 -1586.095177 0.0023 MDMin: 42 16:00:06 -1586.095355 0.0027 MDMin: 43 16:00:07 -1586.095507 0.0075 MDMin: 44 16:00:08 -1586.095548 0.0024 MDMin: 45 16:00:09 -1586.095581 0.0045 MDMin: 46 16:00:10 -1586.095626 0.0096 MDMin: 47 16:00:10 -1586.095711 0.0213 MDMin: 48 16:00:11 -1586.095965 0.0409 MDMin: 49 16:00:12 -1586.096566 0.0510 MDMin: 50 16:00:13 -1586.097187 0.0322 MDMin: 51 16:00:14 -1586.097319 0.0237 MDMin: 52 16:00:15 -1586.097471 0.0173 MDMin: 53 16:00:15 -1586.097629 0.0121 MDMin: 54 16:00:16 -1586.097784 0.0091 MDMin: 55 16:00:17 -1586.097930 0.0083 MDMin: 56 16:00:18 -1586.098060 0.0075 MDMin: 57 16:00:19 -1586.098126 0.0083 MDMin: 58 16:00:20 -1586.098188 0.0076 MDMin: 59 16:00:21 -1586.098250 0.0069 MDMin: 60 16:00:22 -1586.098313 0.0061 MDMin: 61 16:00:22 -1586.098361 0.0056 MDMin: 62 16:00:23 -1586.098427 0.0051 MDMin: 63 16:00:24 -1586.098462 0.0055 MDMin: 64 16:00:24 -1586.098528 0.0040 MDMin: 65 16:00:25 -1586.098565 0.0037 MDMin: 66 16:00:26 -1586.098615 0.0031 MDMin: 67 16:00:27 -1586.098645 0.0046 MDMin: 68 16:00:28 -1586.098692 0.0028 MDMin: 69 16:00:29 -1586.098710 0.0040 MDMin: 70 16:00:30 -1586.098738 0.0028 MDMin: 71 16:00:31 -1586.098756 0.0037 MDMin: 72 16:00:32 -1586.098775 0.0028 MDMin: 73 16:00:33 -1586.098795 0.0035 MDMin: 74 16:00:34 -1586.098808 0.0028 MDMin: 75 16:00:34 -1586.098828 0.0025 MDMin: 76 16:00:35 -1586.098835 0.0038 MDMin: 77 16:00:36 -1586.098863 0.0032 MDMin: 78 16:00:37 -1586.098873 0.0029 MDMin: 79 16:00:38 -1586.098896 0.0026 MDMin: 80 16:00:39 -1586.098911 0.0035 MDMin: 81 16:00:40 -1586.098932 0.0025 MDMin: 82 16:00:40 -1586.098941 0.0032 MDMin: 83 16:00:41 -1586.098954 0.0025 MDMin: 84 16:00:42 -1586.098964 0.0031 MDMin: 85 16:00:43 -1586.098972 0.0025 MDMin: 86 16:00:44 -1586.098982 0.0030 MDMin: 87 16:00:44 -1586.098988 0.0025 MDMin: 88 16:00:45 -1586.098999 0.0023 MDMin: 89 16:00:46 -1586.099001 0.0032 MDMin: 90 16:00:47 -1586.099017 0.0028 MDMin: 91 16:00:47 -1586.099023 0.0026 MDMin: 92 16:00:48 -1586.099036 0.0024 MDMin: 93 16:00:49 -1586.099043 0.0030 MDMin: 94 16:00:49 -1586.099058 0.0023 MDMin: 95 16:00:51 -1586.099060 0.0029 MDMin: 96 16:00:52 -1586.099071 0.0023 MDMin: 97 16:00:53 -1586.099072 0.0028 MDMin: 98 16:00:54 -1586.099081 0.0023 MDMin: 99 16:00:55 -1586.099083 0.0028 MDMin: 100 16:00:56 -1586.099091 0.0023 MDMin: 101 16:00:57 -1586.099093 0.0027 MDMin: 102 16:00:57 -1586.099099 0.0023 MDMin: 103 16:00:58 -1586.099103 0.0027 MDMin: 104 16:00:59 -1586.099108 0.0023 MDMin: 105 16:00:59 -1586.099112 0.0026 MDMin: 106 16:01:00 -1586.099115 0.0023 MDMin: 107 16:01:01 -1586.099120 0.0026 MDMin: 108 16:01:02 -1586.099123 0.0023 MDMin: 109 16:01:03 -1586.099129 0.0026 MDMin: 110 16:01:04 -1586.099130 0.0023 MDMin: 111 16:01:05 -1586.099136 0.0022 MDMin: 112 16:01:06 -1586.099136 0.0027 MDMin: 113 16:01:07 -1586.099145 0.0025 MDMin: 114 16:01:08 -1586.099148 0.0024 MDMin: 115 16:01:09 -1586.099156 0.0022 MDMin: 116 16:01:09 -1586.099158 0.0027 MDMin: 117 16:01:10 -1586.099167 0.0025 MDMin: 118 16:01:11 -1586.099168 0.0024 MDMin: 119 16:01:12 -1586.099175 0.0023 MDMin: 120 16:01:13 -1586.099180 0.0026 MDMin: 121 16:01:14 -1586.099186 0.0022 MDMin: 122 16:01:15 -1586.099187 0.0025 MDMin: 123 16:01:16 -1586.099192 0.0022 MDMin: 124 16:01:16 -1586.099193 0.0025 MDMin: 125 16:01:17 -1586.099197 0.0022 MDMin: 126 16:01:18 -1586.099198 0.0025 MDMin: 127 16:01:20 -1586.099202 0.0022 MDMin: 128 16:01:21 -1586.099203 0.0025 MDMin: 129 16:01:21 -1586.099207 0.0022 MDMin: 130 16:01:22 -1586.099208 0.0024 MDMin: 131 16:01:23 -1586.099211 0.0022 MDMin: 132 16:01:24 -1586.099212 0.0024 MDMin: 133 16:01:24 -1586.099215 0.0022 MDMin: 134 16:01:25 -1586.099217 0.0024 MDMin: 135 16:01:26 -1586.099219 0.0022 MDMin: 136 16:01:27 -1586.099221 0.0024 MDMin: 137 16:01:28 -1586.099223 0.0022 MDMin: 138 16:01:28 -1586.099226 0.0024 MDMin: 139 16:01:29 -1586.099227 0.0022 MDMin: 140 16:01:30 -1586.099230 0.0023 MDMin: 141 16:01:30 -1586.099231 0.0022 MDMin: 142 16:01:31 -1586.099234 0.0023 MDMin: 143 16:01:31 -1586.099234 0.0022 MDMin: 144 16:01:32 -1586.099238 0.0021 MDMin: 145 16:01:34 -1586.099237 0.0025 MDMin: 146 16:01:34 -1586.099242 0.0024 MDMin: 147 16:01:35 -1586.099244 0.0023 MDMin: 148 16:01:35 -1586.099248 0.0021 MDMin: 149 16:01:36 -1586.099249 0.0024 MDMin: 150 16:01:37 -1586.099254 0.0023 MDMin: 151 16:01:37 -1586.099255 0.0023 MDMin: 152 16:01:38 -1586.099259 0.0021 MDMin: 153 16:01:38 -1586.099260 0.0024 MDMin: 154 16:01:39 -1586.099265 0.0023 MDMin: 155 16:01:39 -1586.099265 0.0023 MDMin: 156 16:01:40 -1586.099269 0.0021 MDMin: 157 16:01:41 -1586.099271 0.0024 MDMin: 158 16:01:41 -1586.099275 0.0021 MDMin: 159 16:01:42 -1586.099275 0.0023 MDMin: 160 16:01:42 -1586.099278 0.0021 MDMin: 161 16:01:43 -1586.099278 0.0023 MDMin: 162 16:01:44 -1586.099280 0.0021 MDMin: 163 16:01:44 -1586.099280 0.0023 MDMin: 164 16:01:45 -1586.099283 0.0021 MDMin: 165 16:01:45 -1586.099283 0.0023 MDMin: 166 16:01:46 -1586.099285 0.0021 MDMin: 167 16:01:47 -1586.099286 0.0023 MDMin: 168 16:01:47 -1586.099288 0.0021 MDMin: 169 16:01:48 -1586.099288 0.0023 MDMin: 170 16:01:48 -1586.099290 0.0021 MDMin: 171 16:01:49 -1586.099291 0.0023 MDMin: 172 16:01:49 -1586.099293 0.0021 MDMin: 173 16:01:50 -1586.099293 0.0022 MDMin: 174 16:01:50 -1586.099295 0.0021 MDMin: 175 16:01:51 -1586.099296 0.0022 MDMin: 176 16:01:51 -1586.099297 0.0021 MDMin: 177 16:01:52 -1586.099298 0.0022 MDMin: 178 16:01:52 -1586.099299 0.0021 MDMin: 179 16:01:53 -1586.099301 0.0022 MDMin: 180 16:01:53 -1586.099301 0.0021 MDMin: 181 16:01:54 -1586.099303 0.0022 MDMin: 182 16:01:54 -1586.099304 0.0021 MDMin: 183 16:01:55 -1586.099306 0.0022 MDMin: 184 16:01:55 -1586.099306 0.0021 MDMin: 185 16:01:56 -1586.099308 0.0022 MDMin: 186 16:01:56 -1586.099308 0.0021 MDMin: 187 16:01:57 -1586.099310 0.0020 MDMin: 188 16:01:57 -1586.099309 0.0024 MDMin: 189 16:01:57 -1586.099312 0.0023 MDMin: 190 16:01:58 -1586.099314 0.0022 MDMin: 191 16:01:58 -1586.099316 0.0021 MDMin: 192 16:01:59 -1586.099316 0.0023 MDMin: 193 16:01:59 -1586.099319 0.0022 MDMin: 194 16:02:00 -1586.099320 0.0022 MDMin: 195 16:02:00 -1586.099322 0.0021 MDMin: 196 16:02:01 -1586.099323 0.0023 MDMin: 197 16:02:01 -1586.099325 0.0022 MDMin: 198 16:02:02 -1586.099326 0.0022 MDMin: 199 16:02:02 -1586.099328 0.0021 MDMin: 200 16:02:03 -1586.099329 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1586.088735 Iterations: 16 Function evaluations: 32 Formation Energy: 1.09479824620189 Migration Energy: 0.7364668487134622 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7412640719285264, 1.0948814251786416] [5, 0.7373430625796118, 1.0948148698951172] [6, 0.7364668487134622, 1.09479824620189] [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: [0.7412640719285264, 0.7373430625796118] Fitting Results: (array([0.73322922, 0.51423073]), 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: [0.7373430625796118, 0.7364668487134622] Fitting Results: (array([0.73526326, 0.25997554]), 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: [0.7412640719285264, 0.7373430625796118, 0.7364668487134622] Fitting Results: (array([0.73412381, 0.44957416]), array([2.24239333e-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: [1.0948814251786416, 1.0948148698951172] Fitting Results: (array([1.09474504, 0.00872856]), 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: [1.0948148698951172, 1.09479824620189] Fitting Results: (array([1.09477541, 0.0049323 ]), 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: [1.0948814251786416, 1.0948148698951172, 1.09479824620189] Fitting Results: (array([1.0947584 , 0.00776318]), array([4.99900291e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7352632582379822, 0.0011394476616289895] Vacancy Formation Energy: [1.0947754114584463, 1.7012971696317436e-05] 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" 0.7352632582379822 "source-unit" "eV" "source-std-uncert-value" 0.0011394476616289895 } "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" 5.580486714839936 "source-unit" "angstrom" } "host-b" { "source-value" 5.580486714839936 "source-unit" "angstrom" } "host-c" { "source-value" 5.580486714839936 "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" 1.0947754114584463 "source-unit" "eV" "source-std-uncert-value" 1.7012971696317436e-05 } "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" 5.580486714839936 "source-unit" "angstrom" } "host-b" { "source-value" 5.580486714839936 "source-unit" "angstrom" } "host-c" { "source-value" 5.580486714839936 "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" -7.36000000006118 "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" 5.580486714839936 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.580486714839936 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.580486714839936 "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" ] } } ]