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: Li MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_002 bcc [3.532111041247845] 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 10:17:18 -409.748880 0.1250 MDMin: 1 10:17:18 -409.751638 0.1187 MDMin: 2 10:17:19 -409.758328 0.1035 MDMin: 3 10:17:19 -409.766420 0.0865 MDMin: 4 10:17:20 -409.774662 0.0729 MDMin: 5 10:17:21 -409.782981 0.0601 MDMin: 6 10:17:21 -409.792607 0.0665 MDMin: 7 10:17:21 -409.804461 0.0680 MDMin: 8 10:17:22 -409.814240 0.0579 MDMin: 9 10:17:23 -409.820799 0.0551 MDMin: 10 10:17:24 -409.823498 0.0630 MDMin: 11 10:17:25 -409.824029 0.0448 MDMin: 12 10:17:25 -409.824965 0.0450 MDMin: 13 10:17:26 -409.826103 0.0457 MDMin: 14 10:17:27 -409.827367 0.0411 MDMin: 15 10:17:27 -409.828686 0.0321 MDMin: 16 10:17:28 -409.829961 0.0348 MDMin: 17 10:17:28 -409.831082 0.0301 MDMin: 18 10:17:29 -409.831681 0.0292 MDMin: 19 10:17:30 -409.831765 0.0242 MDMin: 20 10:17:30 -409.831950 0.0230 MDMin: 21 10:17:31 -409.832217 0.0208 MDMin: 22 10:17:32 -409.832551 0.0183 MDMin: 23 10:17:33 -409.832942 0.0155 MDMin: 24 10:17:34 -409.833385 0.0137 MDMin: 25 10:17:35 -409.833864 0.0151 MDMin: 26 10:17:36 -409.834324 0.0175 MDMin: 27 10:17:36 -409.834568 0.0183 MDMin: 28 10:17:37 -409.834656 0.0185 MDMin: 29 10:17:38 -409.834796 0.0186 MDMin: 30 10:17:38 -409.834979 0.0182 MDMin: 31 10:17:38 -409.835196 0.0190 MDMin: 32 10:17:39 -409.835448 0.0197 MDMin: 33 10:17:39 -409.835722 0.0192 MDMin: 34 10:17:40 -409.835997 0.0204 MDMin: 35 10:17:41 -409.836181 0.0198 MDMin: 36 10:17:42 -409.836235 0.0193 MDMin: 37 10:17:43 -409.836321 0.0184 MDMin: 38 10:17:44 -409.836424 0.0169 MDMin: 39 10:17:45 -409.836538 0.0149 MDMin: 40 10:17:45 -409.836661 0.0126 MDMin: 41 10:17:47 -409.836767 0.0162 MDMin: 42 10:17:47 -409.836831 0.0135 MDMin: 43 10:17:48 -409.836872 0.0136 MDMin: 44 10:17:49 -409.836920 0.0135 MDMin: 45 10:17:49 -409.836976 0.0133 MDMin: 46 10:17:50 -409.837037 0.0127 MDMin: 47 10:17:51 -409.837098 0.0116 MDMin: 48 10:17:52 -409.837150 0.0135 MDMin: 49 10:17:53 -409.837175 0.0095 MDMin: 50 10:17:53 -409.837190 0.0090 MDMin: 51 10:17:55 -409.837208 0.0083 MDMin: 52 10:17:56 -409.837230 0.0074 MDMin: 53 10:17:57 -409.837255 0.0065 MDMin: 54 10:17:57 -409.837279 0.0074 MDMin: 55 10:17:58 -409.837302 0.0153 MDMin: 56 10:17:58 -409.837318 0.0318 MDMin: 57 10:17:59 -409.837323 0.0100 MDMin: 58 10:18:00 -409.837328 0.0104 MDMin: 59 10:18:01 -409.837335 0.0109 MDMin: 60 10:18:02 -409.837342 0.0112 MDMin: 61 10:18:02 -409.837350 0.0114 MDMin: 62 10:18:03 -409.837357 0.0155 MDMin: 63 10:18:03 -409.837363 0.0296 MDMin: 64 10:18:04 -409.837364 0.0101 MDMin: 65 10:18:05 -409.837365 0.0096 MDMin: 66 10:18:06 -409.837368 0.0090 MDMin: 67 10:18:06 -409.837370 0.0081 MDMin: 68 10:18:07 -409.837373 0.0127 MDMin: 69 10:18:07 -409.837374 0.0152 MDMin: 70 10:18:08 -409.837375 0.0061 MDMin: 71 10:18:08 -409.837376 0.0056 MDMin: 72 10:18:09 -409.837377 0.0051 MDMin: 73 10:18:09 -409.837378 0.0046 MDMin: 74 10:18:10 -409.837380 0.0074 MDMin: 75 10:18:11 -409.837381 0.0155 MDMin: 76 10:18:11 -409.837381 0.0034 MDMin: 77 10:18:13 -409.837381 0.0032 MDMin: 78 10:18:14 -409.837382 0.0029 MDMin: 79 10:18:14 -409.837382 0.0025 MDMin: 80 10:18:15 -409.837382 0.0021 MDMin: 81 10:18:16 -409.837383 0.0051 MDMin: 82 10:18:17 -409.837383 0.0141 MDMin: 83 10:18:17 -409.837383 0.0047 MDMin: 84 10:18:18 -409.837383 0.0023 MDMin: 85 10:18:19 -409.837383 0.0025 MDMin: 86 10:18:20 -409.837383 0.0023 MDMin: 87 10:18:20 -409.837383 0.0039 MDMin: 88 10:18:21 -409.837383 0.0042 MDMin: 89 10:18:22 -409.837383 0.0039 MDMin: 90 10:18:22 -409.837383 0.0019 MDMin: 91 10:18:23 -409.837383 0.0020 MDMin: 92 10:18:24 -409.837382 0.0018 MDMin: 93 10:18:24 -409.837382 0.0033 MDMin: 94 10:18:25 -409.837382 0.0037 MDMin: 95 10:18:25 -409.837382 0.0038 MDMin: 96 10:18:26 -409.837382 0.0017 MDMin: 97 10:18:26 -409.837381 0.0017 MDMin: 98 10:18:26 -409.837381 0.0017 MDMin: 99 10:18:27 -409.837381 0.0027 MDMin: 100 10:18:27 -409.837381 0.0032 MDMin: 101 10:18:27 -409.837380 0.0040 MDMin: 102 10:18:27 -409.837380 0.0016 MDMin: 103 10:18:28 -409.837380 0.0015 MDMin: 104 10:18:28 -409.837380 0.0015 MDMin: 105 10:18:29 -409.837379 0.0021 MDMin: 106 10:18:30 -409.837379 0.0025 MDMin: 107 10:18:31 -409.837378 0.0042 MDMin: 108 10:18:32 -409.837378 0.0014 MDMin: 109 10:18:32 -409.837378 0.0014 MDMin: 110 10:18:33 -409.837378 0.0014 MDMin: 111 10:18:34 -409.837377 0.0018 MDMin: 112 10:18:35 -409.837377 0.0019 MDMin: 113 10:18:35 -409.837377 0.0038 MDMin: 114 10:18:36 -409.837376 0.0019 MDMin: 115 10:18:37 -409.837376 0.0017 MDMin: 116 10:18:37 -409.837376 0.0014 MDMin: 117 10:18:38 -409.837375 0.0015 MDMin: 118 10:18:38 -409.837375 0.0014 MDMin: 119 10:18:39 -409.837375 0.0030 MDMin: 120 10:18:40 -409.837375 0.0024 MDMin: 121 10:18:41 -409.837374 0.0021 MDMin: 122 10:18:41 -409.837374 0.0014 MDMin: 123 10:18:42 -409.837374 0.0014 MDMin: 124 10:18:42 -409.837373 0.0014 MDMin: 125 10:18:43 -409.837373 0.0023 MDMin: 126 10:18:43 -409.837373 0.0023 MDMin: 127 10:18:44 -409.837372 0.0027 MDMin: 128 10:18:44 -409.837372 0.0014 MDMin: 129 10:18:45 -409.837372 0.0014 MDMin: 130 10:18:45 -409.837371 0.0014 MDMin: 131 10:18:45 -409.837371 0.0018 MDMin: 132 10:18:46 -409.837371 0.0018 MDMin: 133 10:18:47 -409.837370 0.0031 MDMin: 134 10:18:47 -409.837370 0.0014 MDMin: 135 10:18:48 -409.837370 0.0014 MDMin: 136 10:18:48 -409.837370 0.0014 MDMin: 137 10:18:49 -409.837369 0.0015 MDMin: 138 10:18:50 -409.837369 0.0013 MDMin: 139 10:18:50 -409.837368 0.0028 MDMin: 140 10:18:50 -409.837368 0.0016 MDMin: 141 10:18:51 -409.837368 0.0016 MDMin: 142 10:18:51 -409.837368 0.0013 MDMin: 143 10:18:52 -409.837367 0.0013 MDMin: 144 10:18:53 -409.837367 0.0013 MDMin: 145 10:18:53 -409.837367 0.0022 MDMin: 146 10:18:54 -409.837366 0.0019 MDMin: 147 10:18:55 -409.837366 0.0021 MDMin: 148 10:18:56 -409.837366 0.0013 MDMin: 149 10:18:57 -409.837365 0.0013 MDMin: 150 10:18:58 -409.837365 0.0013 MDMin: 151 10:18:58 -409.837365 0.0018 MDMin: 152 10:18:59 -409.837365 0.0016 MDMin: 153 10:18:59 -409.837364 0.0025 MDMin: 154 10:19:00 -409.837364 0.0013 MDMin: 155 10:19:01 -409.837364 0.0013 MDMin: 156 10:19:01 -409.837363 0.0013 MDMin: 157 10:19:02 -409.837363 0.0015 MDMin: 158 10:19:03 -409.837363 0.0013 MDMin: 159 10:19:04 -409.837362 0.0024 MDMin: 160 10:19:04 -409.837362 0.0013 MDMin: 161 10:19:05 -409.837362 0.0015 MDMin: 162 10:19:05 -409.837362 0.0013 MDMin: 163 10:19:06 -409.837361 0.0014 MDMin: 164 10:19:07 -409.837361 0.0013 MDMin: 165 10:19:08 -409.837361 0.0021 MDMin: 166 10:19:08 -409.837361 0.0014 MDMin: 167 10:19:09 -409.837360 0.0018 MDMin: 168 10:19:10 -409.837360 0.0012 MDMin: 169 10:19:11 -409.837360 0.0013 MDMin: 170 10:19:11 -409.837360 0.0012 MDMin: 171 10:19:11 -409.837359 0.0018 MDMin: 172 10:19:12 -409.837359 0.0014 MDMin: 173 10:19:12 -409.837359 0.0021 MDMin: 174 10:19:13 -409.837358 0.0012 MDMin: 175 10:19:14 -409.837358 0.0013 MDMin: 176 10:19:14 -409.837358 0.0012 MDMin: 177 10:19:15 -409.837358 0.0016 MDMin: 178 10:19:15 -409.837357 0.0012 MDMin: 179 10:19:16 -409.837357 0.0021 MDMin: 180 10:19:17 -409.837357 0.0012 MDMin: 181 10:19:18 -409.837357 0.0014 MDMin: 182 10:19:18 -409.837356 0.0012 MDMin: 183 10:19:19 -409.837356 0.0014 MDMin: 184 10:19:20 -409.837356 0.0012 MDMin: 185 10:19:21 -409.837356 0.0019 MDMin: 186 10:19:22 -409.837355 0.0012 MDMin: 187 10:19:22 -409.837355 0.0016 MDMin: 188 10:19:23 -409.837355 0.0012 MDMin: 189 10:19:23 -409.837355 0.0014 MDMin: 190 10:19:24 -409.837354 0.0011 MDMin: 191 10:19:25 -409.837354 0.0017 MDMin: 192 10:19:25 -409.837354 0.0011 MDMin: 193 10:19:26 -409.837354 0.0017 MDMin: 194 10:19:27 -409.837353 0.0011 MDMin: 195 10:19:27 -409.837353 0.0014 MDMin: 196 10:19:28 -409.837353 0.0011 MDMin: 197 10:19:28 -409.837353 0.0015 MDMin: 198 10:19:29 -409.837353 0.0011 MDMin: 199 10:19:30 -409.837352 0.0017 MDMin: 200 10:19:30 -409.837352 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 409.837132 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4560037051662107 Migration Energy: 0.15581847799063553 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:19:33 -709.755772 0.1250 MDMin: 1 10:19:34 -709.758528 0.1187 MDMin: 2 10:19:35 -709.765216 0.1035 MDMin: 3 10:19:36 -709.773303 0.0865 MDMin: 4 10:19:37 -709.781539 0.0728 MDMin: 5 10:19:38 -709.789863 0.0601 MDMin: 6 10:19:39 -709.799504 0.0666 MDMin: 7 10:19:40 -709.811372 0.0680 MDMin: 8 10:19:42 -709.821157 0.0578 MDMin: 9 10:19:42 -709.827745 0.0545 MDMin: 10 10:19:43 -709.830480 0.0668 MDMin: 11 10:19:44 -709.830962 0.0449 MDMin: 12 10:19:46 -709.831840 0.0450 MDMin: 13 10:19:46 -709.832939 0.0459 MDMin: 14 10:19:47 -709.834180 0.0417 MDMin: 15 10:19:48 -709.835487 0.0330 MDMin: 16 10:19:49 -709.836770 0.0348 MDMin: 17 10:19:50 -709.837931 0.0311 MDMin: 18 10:19:50 -709.838652 0.0364 MDMin: 19 10:19:51 -709.838733 0.0251 MDMin: 20 10:19:53 -709.838920 0.0227 MDMin: 21 10:19:54 -709.839184 0.0206 MDMin: 22 10:19:54 -709.839519 0.0181 MDMin: 23 10:19:55 -709.839910 0.0154 MDMin: 24 10:19:56 -709.840357 0.0138 MDMin: 25 10:19:56 -709.840845 0.0155 MDMin: 26 10:19:57 -709.841342 0.0179 MDMin: 27 10:19:58 -709.841649 0.0187 MDMin: 28 10:19:58 -709.841705 0.0187 MDMin: 29 10:19:59 -709.841822 0.0186 MDMin: 30 10:20:00 -709.841977 0.0182 MDMin: 31 10:20:00 -709.842172 0.0192 MDMin: 32 10:20:01 -709.842402 0.0199 MDMin: 33 10:20:02 -709.842663 0.0196 MDMin: 34 10:20:03 -709.842942 0.0204 MDMin: 35 10:20:04 -709.843217 0.0194 MDMin: 36 10:20:05 -709.843377 0.0234 MDMin: 37 10:20:05 -709.843403 0.0172 MDMin: 38 10:20:06 -709.843459 0.0164 MDMin: 39 10:20:07 -709.843535 0.0151 MDMin: 40 10:20:09 -709.843630 0.0133 MDMin: 41 10:20:10 -709.843739 0.0134 MDMin: 42 10:20:11 -709.843855 0.0138 MDMin: 43 10:20:12 -709.843971 0.0135 MDMin: 44 10:20:13 -709.844079 0.0121 MDMin: 45 10:20:14 -709.844149 0.0114 MDMin: 46 10:20:15 -709.844158 0.0101 MDMin: 47 10:20:16 -709.844176 0.0096 MDMin: 48 10:20:17 -709.844196 0.0088 MDMin: 49 10:20:17 -709.844221 0.0079 MDMin: 50 10:20:19 -709.844247 0.0069 MDMin: 51 10:20:21 -709.844274 0.0078 MDMin: 52 10:20:22 -709.844298 0.0089 MDMin: 53 10:20:23 -709.844317 0.0100 MDMin: 54 10:20:25 -709.844324 0.0104 MDMin: 55 10:20:26 -709.844330 0.0108 MDMin: 56 10:20:28 -709.844337 0.0112 MDMin: 57 10:20:29 -709.844345 0.0115 MDMin: 58 10:20:30 -709.844354 0.0116 MDMin: 59 10:20:31 -709.844361 0.0155 MDMin: 60 10:20:33 -709.844367 0.0377 MDMin: 61 10:20:33 -709.844369 0.0101 MDMin: 62 10:20:34 -709.844371 0.0096 MDMin: 63 10:20:35 -709.844374 0.0089 MDMin: 64 10:20:36 -709.844377 0.0080 MDMin: 65 10:20:37 -709.844380 0.0079 MDMin: 66 10:20:38 -709.844383 0.0231 MDMin: 67 10:20:39 -709.844385 0.0243 MDMin: 68 10:20:40 -709.844385 0.0111 MDMin: 69 10:20:41 -709.844386 0.0048 MDMin: 70 10:20:41 -709.844387 0.0045 MDMin: 71 10:20:42 -709.844388 0.0041 MDMin: 72 10:20:43 -709.844389 0.0055 MDMin: 73 10:20:44 -709.844390 0.0131 MDMin: 74 10:20:45 -709.844391 0.0172 MDMin: 75 10:20:46 -709.844391 0.0043 MDMin: 76 10:20:47 -709.844391 0.0024 MDMin: 77 10:20:48 -709.844392 0.0023 MDMin: 78 10:20:48 -709.844392 0.0033 MDMin: 79 10:20:49 -709.844392 0.0071 MDMin: 80 10:20:50 -709.844393 0.0119 MDMin: 81 10:20:50 -709.844393 0.0040 MDMin: 82 10:20:51 -709.844393 0.0021 MDMin: 83 10:20:52 -709.844393 0.0021 MDMin: 84 10:20:52 -709.844393 0.0021 MDMin: 85 10:20:53 -709.844393 0.0038 MDMin: 86 10:20:54 -709.844393 0.0074 MDMin: 87 10:20:56 -709.844393 0.0092 MDMin: 88 10:20:57 -709.844393 0.0019 MDMin: 89 10:20:58 -709.844392 0.0019 MDMin: 90 10:20:59 -709.844392 0.0019 MDMin: 91 10:20:59 -709.844392 0.0018 MDMin: 92 10:21:00 -709.844392 0.0021 MDMin: 93 10:21:01 -709.844391 0.0044 MDMin: 94 10:21:02 -709.844391 0.0104 MDMin: 95 10:21:03 -709.844391 0.0016 MDMin: 96 10:21:04 -709.844391 0.0016 MDMin: 97 10:21:05 -709.844391 0.0016 MDMin: 98 10:21:06 -709.844390 0.0015 MDMin: 99 10:21:07 -709.844390 0.0030 MDMin: 100 10:21:07 -709.844389 0.0054 MDMin: 101 10:21:08 -709.844389 0.0060 MDMin: 102 10:21:09 -709.844389 0.0014 MDMin: 103 10:21:10 -709.844389 0.0014 MDMin: 104 10:21:11 -709.844388 0.0014 MDMin: 105 10:21:12 -709.844388 0.0014 MDMin: 106 10:21:13 -709.844387 0.0014 MDMin: 107 10:21:14 -709.844387 0.0014 MDMin: 108 10:21:15 -709.844386 0.0051 MDMin: 109 10:21:16 -709.844386 0.0073 MDMin: 110 10:21:16 -709.844386 0.0027 MDMin: 111 10:21:17 -709.844386 0.0014 MDMin: 112 10:21:18 -709.844385 0.0014 MDMin: 113 10:21:19 -709.844385 0.0014 MDMin: 114 10:21:19 -709.844385 0.0014 MDMin: 115 10:21:20 -709.844384 0.0025 MDMin: 116 10:21:21 -709.844384 0.0038 MDMin: 117 10:21:22 -709.844383 0.0047 MDMin: 118 10:21:23 -709.844383 0.0014 MDMin: 119 10:21:23 -709.844383 0.0014 MDMin: 120 10:21:24 -709.844383 0.0014 MDMin: 121 10:21:25 -709.844382 0.0014 MDMin: 122 10:21:26 -709.844382 0.0014 MDMin: 123 10:21:27 -709.844381 0.0024 MDMin: 124 10:21:28 -709.844381 0.0045 MDMin: 125 10:21:29 -709.844380 0.0040 MDMin: 126 10:21:29 -709.844380 0.0014 MDMin: 127 10:21:31 -709.844380 0.0014 MDMin: 128 10:21:31 -709.844380 0.0014 MDMin: 129 10:21:33 -709.844379 0.0014 MDMin: 130 10:21:33 -709.844379 0.0014 MDMin: 131 10:21:34 -709.844378 0.0014 MDMin: 132 10:21:35 -709.844378 0.0021 MDMin: 133 10:21:36 -709.844377 0.0045 MDMin: 134 10:21:36 -709.844377 0.0047 MDMin: 135 10:21:37 -709.844377 0.0016 MDMin: 136 10:21:38 -709.844376 0.0014 MDMin: 137 10:21:39 -709.844376 0.0014 MDMin: 138 10:21:40 -709.844376 0.0014 MDMin: 139 10:21:41 -709.844375 0.0013 MDMin: 140 10:21:42 -709.844375 0.0014 MDMin: 141 10:21:43 -709.844374 0.0040 MDMin: 142 10:21:44 -709.844374 0.0033 MDMin: 143 10:21:45 -709.844374 0.0013 MDMin: 144 10:21:46 -709.844374 0.0013 MDMin: 145 10:21:46 -709.844374 0.0013 MDMin: 146 10:21:47 -709.844373 0.0013 MDMin: 147 10:21:48 -709.844373 0.0013 MDMin: 148 10:21:50 -709.844372 0.0013 MDMin: 149 10:21:50 -709.844372 0.0038 MDMin: 150 10:21:51 -709.844371 0.0039 MDMin: 151 10:21:52 -709.844371 0.0013 MDMin: 152 10:21:53 -709.844371 0.0013 MDMin: 153 10:21:54 -709.844371 0.0013 MDMin: 154 10:21:55 -709.844371 0.0013 MDMin: 155 10:21:55 -709.844370 0.0013 MDMin: 156 10:21:55 -709.844370 0.0013 MDMin: 157 10:21:56 -709.844369 0.0013 MDMin: 158 10:21:57 -709.844369 0.0014 MDMin: 159 10:21:57 -709.844368 0.0032 MDMin: 160 10:21:58 -709.844368 0.0064 MDMin: 161 10:21:59 -709.844368 0.0034 MDMin: 162 10:22:00 -709.844367 0.0012 MDMin: 163 10:22:01 -709.844367 0.0012 MDMin: 164 10:22:01 -709.844367 0.0012 MDMin: 165 10:22:02 -709.844367 0.0012 MDMin: 166 10:22:03 -709.844366 0.0012 MDMin: 167 10:22:04 -709.844366 0.0021 MDMin: 168 10:22:04 -709.844365 0.0033 MDMin: 169 10:22:05 -709.844365 0.0028 MDMin: 170 10:22:06 -709.844365 0.0012 MDMin: 171 10:22:07 -709.844365 0.0012 MDMin: 172 10:22:07 -709.844365 0.0012 MDMin: 173 10:22:08 -709.844364 0.0012 MDMin: 174 10:22:08 -709.844364 0.0012 MDMin: 175 10:22:08 -709.844364 0.0016 MDMin: 176 10:22:09 -709.844363 0.0028 MDMin: 177 10:22:09 -709.844363 0.0039 MDMin: 178 10:22:10 -709.844363 0.0012 MDMin: 179 10:22:11 -709.844363 0.0012 MDMin: 180 10:22:11 -709.844362 0.0012 MDMin: 181 10:22:12 -709.844362 0.0012 MDMin: 182 10:22:13 -709.844362 0.0012 MDMin: 183 10:22:13 -709.844361 0.0012 MDMin: 184 10:22:14 -709.844361 0.0017 MDMin: 185 10:22:15 -709.844360 0.0034 MDMin: 186 10:22:16 -709.844360 0.0034 MDMin: 187 10:22:16 -709.844360 0.0012 MDMin: 188 10:22:17 -709.844360 0.0012 MDMin: 189 10:22:18 -709.844360 0.0011 MDMin: 190 10:22:19 -709.844360 0.0011 MDMin: 191 10:22:19 -709.844359 0.0011 MDMin: 192 10:22:20 -709.844359 0.0011 MDMin: 193 10:22:21 -709.844359 0.0023 MDMin: 194 10:22:22 -709.844358 0.0035 MDMin: 195 10:22:23 -709.844358 0.0014 MDMin: 196 10:22:23 -709.844358 0.0011 MDMin: 197 10:22:24 -709.844358 0.0011 MDMin: 198 10:22:25 -709.844357 0.0011 MDMin: 199 10:22:26 -709.844357 0.0011 MDMin: 200 10:22:27 -709.844357 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 709.844123 Iterations: 15 Function evaluations: 30 Formation Energy: 0.455984468919155 Migration Energy: 0.1557120368881897 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:22:29 -1128.446680 0.1250 MDMin: 1 10:22:30 -1128.449435 0.1187 MDMin: 2 10:22:31 -1128.456122 0.1036 MDMin: 3 10:22:32 -1128.464208 0.0865 MDMin: 4 10:22:32 -1128.472448 0.0728 MDMin: 5 10:22:33 -1128.480777 0.0601 MDMin: 6 10:22:34 -1128.490429 0.0666 MDMin: 7 10:22:35 -1128.502304 0.0680 MDMin: 8 10:22:35 -1128.512082 0.0577 MDMin: 9 10:22:36 -1128.518596 0.0631 MDMin: 10 10:22:37 -1128.521129 0.0628 MDMin: 11 10:22:38 -1128.521641 0.0459 MDMin: 12 10:22:39 -1128.522564 0.0446 MDMin: 13 10:22:40 -1128.523707 0.0459 MDMin: 14 10:22:41 -1128.524990 0.0420 MDMin: 15 10:22:42 -1128.526339 0.0332 MDMin: 16 10:22:43 -1128.527653 0.0348 MDMin: 17 10:22:43 -1128.528820 0.0313 MDMin: 18 10:22:44 -1128.529448 0.0337 MDMin: 19 10:22:45 -1128.529518 0.0260 MDMin: 20 10:22:46 -1128.529691 0.0243 MDMin: 21 10:22:47 -1128.529958 0.0221 MDMin: 22 10:22:48 -1128.530296 0.0194 MDMin: 23 10:22:48 -1128.530689 0.0166 MDMin: 24 10:22:49 -1128.531138 0.0141 MDMin: 25 10:22:50 -1128.531612 0.0147 MDMin: 26 10:22:50 -1128.532021 0.0169 MDMin: 27 10:22:51 -1128.532171 0.0177 MDMin: 28 10:22:51 -1128.532327 0.0183 MDMin: 29 10:22:52 -1128.532527 0.0188 MDMin: 30 10:22:53 -1128.532769 0.0187 MDMin: 31 10:22:53 -1128.533046 0.0187 MDMin: 32 10:22:54 -1128.533349 0.0198 MDMin: 33 10:22:55 -1128.533638 0.0196 MDMin: 34 10:22:56 -1128.533811 0.0199 MDMin: 35 10:22:56 -1128.533884 0.0202 MDMin: 36 10:22:57 -1128.533991 0.0202 MDMin: 37 10:22:57 -1128.534125 0.0197 MDMin: 38 10:22:58 -1128.534284 0.0183 MDMin: 39 10:22:58 -1128.534460 0.0158 MDMin: 40 10:22:59 -1128.534645 0.0132 MDMin: 41 10:23:00 -1128.534822 0.0140 MDMin: 42 10:23:00 -1128.534936 0.0204 MDMin: 43 10:23:01 -1128.534951 0.0157 MDMin: 44 10:23:01 -1128.534981 0.0134 MDMin: 45 10:23:02 -1128.535018 0.0130 MDMin: 46 10:23:02 -1128.535062 0.0122 MDMin: 47 10:23:03 -1128.535111 0.0111 MDMin: 48 10:23:04 -1128.535162 0.0096 MDMin: 49 10:23:04 -1128.535210 0.0077 MDMin: 50 10:23:05 -1128.535247 0.0142 MDMin: 51 10:23:06 -1128.535260 0.0076 MDMin: 52 10:23:06 -1128.535270 0.0081 MDMin: 53 10:23:07 -1128.535283 0.0087 MDMin: 54 10:23:08 -1128.535297 0.0095 MDMin: 55 10:23:09 -1128.535313 0.0104 MDMin: 56 10:23:09 -1128.535327 0.0112 MDMin: 57 10:23:10 -1128.535341 0.0117 MDMin: 58 10:23:11 -1128.535350 0.0177 MDMin: 59 10:23:11 -1128.535353 0.0114 MDMin: 60 10:23:12 -1128.535356 0.0111 MDMin: 61 10:23:13 -1128.535360 0.0105 MDMin: 62 10:23:13 -1128.535365 0.0096 MDMin: 63 10:23:14 -1128.535370 0.0084 MDMin: 64 10:23:15 -1128.535374 0.0213 MDMin: 65 10:23:16 -1128.535377 0.0221 MDMin: 66 10:23:16 -1128.535377 0.0100 MDMin: 67 10:23:17 -1128.535378 0.0057 MDMin: 68 10:23:18 -1128.535379 0.0053 MDMin: 69 10:23:18 -1128.535381 0.0048 MDMin: 70 10:23:19 -1128.535382 0.0043 MDMin: 71 10:23:19 -1128.535384 0.0086 MDMin: 72 10:23:20 -1128.535385 0.0190 MDMin: 73 10:23:21 -1128.535386 0.0031 MDMin: 74 10:23:21 -1128.535386 0.0028 MDMin: 75 10:23:22 -1128.535387 0.0025 MDMin: 76 10:23:22 -1128.535387 0.0023 MDMin: 77 10:23:23 -1128.535388 0.0041 MDMin: 78 10:23:24 -1128.535388 0.0107 MDMin: 79 10:23:24 -1128.535389 0.0066 MDMin: 80 10:23:25 -1128.535389 0.0022 MDMin: 81 10:23:25 -1128.535389 0.0022 MDMin: 82 10:23:26 -1128.535389 0.0021 MDMin: 83 10:23:27 -1128.535389 0.0021 MDMin: 84 10:23:27 -1128.535389 0.0020 MDMin: 85 10:23:28 -1128.535389 0.0028 MDMin: 86 10:23:28 -1128.535388 0.0075 MDMin: 87 10:23:29 -1128.535388 0.0074 MDMin: 88 10:23:29 -1128.535388 0.0039 MDMin: 89 10:23:30 -1128.535388 0.0018 MDMin: 90 10:23:30 -1128.535388 0.0018 MDMin: 91 10:23:31 -1128.535388 0.0017 MDMin: 92 10:23:31 -1128.535388 0.0017 MDMin: 93 10:23:32 -1128.535387 0.0016 MDMin: 94 10:23:32 -1128.535387 0.0051 MDMin: 95 10:23:33 -1128.535387 0.0058 MDMin: 96 10:23:33 -1128.535387 0.0015 MDMin: 97 10:23:34 -1128.535386 0.0015 MDMin: 98 10:23:34 -1128.535386 0.0014 MDMin: 99 10:23:35 -1128.535386 0.0014 MDMin: 100 10:23:35 -1128.535385 0.0014 MDMin: 101 10:23:36 -1128.535385 0.0033 MDMin: 102 10:23:36 -1128.535385 0.0046 MDMin: 103 10:23:37 -1128.535384 0.0016 MDMin: 104 10:23:37 -1128.535384 0.0014 MDMin: 105 10:23:38 -1128.535384 0.0014 MDMin: 106 10:23:38 -1128.535384 0.0014 MDMin: 107 10:23:39 -1128.535383 0.0015 MDMin: 108 10:23:39 -1128.535383 0.0019 MDMin: 109 10:23:40 -1128.535382 0.0048 MDMin: 110 10:23:40 -1128.535382 0.0021 MDMin: 111 10:23:41 -1128.535382 0.0019 MDMin: 112 10:23:41 -1128.535381 0.0020 MDMin: 113 10:23:42 -1128.535381 0.0020 MDMin: 114 10:23:43 -1128.535381 0.0021 MDMin: 115 10:23:43 -1128.535380 0.0023 MDMin: 116 10:23:43 -1128.535380 0.0032 MDMin: 117 10:23:44 -1128.535379 0.0037 MDMin: 118 10:23:44 -1128.535379 0.0022 MDMin: 119 10:23:45 -1128.535379 0.0022 MDMin: 120 10:23:45 -1128.535379 0.0021 MDMin: 121 10:23:46 -1128.535378 0.0021 MDMin: 122 10:23:46 -1128.535378 0.0021 MDMin: 123 10:23:47 -1128.535377 0.0035 MDMin: 124 10:23:47 -1128.535377 0.0037 MDMin: 125 10:23:48 -1128.535377 0.0020 MDMin: 126 10:23:48 -1128.535377 0.0020 MDMin: 127 10:23:49 -1128.535376 0.0019 MDMin: 128 10:23:49 -1128.535376 0.0019 MDMin: 129 10:23:50 -1128.535375 0.0018 MDMin: 130 10:23:50 -1128.535375 0.0017 MDMin: 131 10:23:51 -1128.535374 0.0043 MDMin: 132 10:23:51 -1128.535374 0.0025 MDMin: 133 10:23:52 -1128.535374 0.0014 MDMin: 134 10:23:52 -1128.535374 0.0014 MDMin: 135 10:23:53 -1128.535373 0.0014 MDMin: 136 10:23:53 -1128.535373 0.0014 MDMin: 137 10:23:53 -1128.535372 0.0014 MDMin: 138 10:23:54 -1128.535372 0.0014 MDMin: 139 10:23:54 -1128.535371 0.0038 MDMin: 140 10:23:55 -1128.535371 0.0029 MDMin: 141 10:23:55 -1128.535371 0.0014 MDMin: 142 10:23:56 -1128.535371 0.0014 MDMin: 143 10:23:56 -1128.535371 0.0014 MDMin: 144 10:23:57 -1128.535370 0.0014 MDMin: 145 10:23:57 -1128.535370 0.0014 MDMin: 146 10:23:58 -1128.535369 0.0013 MDMin: 147 10:23:58 -1128.535369 0.0013 MDMin: 148 10:23:58 -1128.535368 0.0040 MDMin: 149 10:23:59 -1128.535368 0.0023 MDMin: 150 10:24:00 -1128.535368 0.0013 MDMin: 151 10:24:00 -1128.535368 0.0013 MDMin: 152 10:24:01 -1128.535367 0.0013 MDMin: 153 10:24:01 -1128.535367 0.0013 MDMin: 154 10:24:01 -1128.535367 0.0013 MDMin: 155 10:24:02 -1128.535366 0.0013 MDMin: 156 10:24:02 -1128.535366 0.0013 MDMin: 157 10:24:03 -1128.535365 0.0014 MDMin: 158 10:24:03 -1128.535365 0.0023 MDMin: 159 10:24:04 -1128.535365 0.0024 MDMin: 160 10:24:04 -1128.535364 0.0013 MDMin: 161 10:24:05 -1128.535364 0.0013 MDMin: 162 10:24:05 -1128.535364 0.0013 MDMin: 163 10:24:06 -1128.535364 0.0013 MDMin: 164 10:24:06 -1128.535363 0.0013 MDMin: 165 10:24:07 -1128.535363 0.0013 MDMin: 166 10:24:07 -1128.535362 0.0021 MDMin: 167 10:24:07 -1128.535362 0.0039 MDMin: 168 10:24:08 -1128.535362 0.0013 MDMin: 169 10:24:08 -1128.535362 0.0013 MDMin: 170 10:24:09 -1128.535361 0.0013 MDMin: 171 10:24:10 -1128.535361 0.0012 MDMin: 172 10:24:10 -1128.535361 0.0012 MDMin: 173 10:24:11 -1128.535360 0.0013 MDMin: 174 10:24:11 -1128.535360 0.0029 MDMin: 175 10:24:12 -1128.535360 0.0026 MDMin: 176 10:24:12 -1128.535360 0.0013 MDMin: 177 10:24:13 -1128.535359 0.0013 MDMin: 178 10:24:13 -1128.535359 0.0014 MDMin: 179 10:24:14 -1128.535359 0.0014 MDMin: 180 10:24:14 -1128.535358 0.0014 MDMin: 181 10:24:15 -1128.535358 0.0014 MDMin: 182 10:24:15 -1128.535358 0.0014 MDMin: 183 10:24:16 -1128.535357 0.0017 MDMin: 184 10:24:16 -1128.535357 0.0043 MDMin: 185 10:24:17 -1128.535357 0.0014 MDMin: 186 10:24:17 -1128.535357 0.0014 MDMin: 187 10:24:18 -1128.535356 0.0014 MDMin: 188 10:24:18 -1128.535356 0.0014 MDMin: 189 10:24:19 -1128.535356 0.0014 MDMin: 190 10:24:19 -1128.535355 0.0014 MDMin: 191 10:24:20 -1128.535355 0.0029 MDMin: 192 10:24:20 -1128.535355 0.0014 MDMin: 193 10:24:20 -1128.535355 0.0014 MDMin: 194 10:24:21 -1128.535355 0.0014 MDMin: 195 10:24:21 -1128.535354 0.0014 MDMin: 196 10:24:22 -1128.535354 0.0014 MDMin: 197 10:24:22 -1128.535354 0.0018 MDMin: 198 10:24:23 -1128.535353 0.0019 MDMin: 199 10:24:23 -1128.535353 0.0019 MDMin: 200 10:24:24 -1128.535353 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1128.535121 Iterations: 15 Function evaluations: 30 Formation Energy: 0.4559774231499887 Migration Energy: 0.15562195084021369 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.15581847799063553, 0.4560037051662107] [6, 0.1557120368881897, 0.455984468919155] [7, 0.15562195084021369, 0.4559774231499887] [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: [0.15581847799063553, 0.1557120368881897] Fitting Results: (array([0.15556583, 0.03158143]), 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: [0.1557120368881897, 0.15562195084021369] Fitting Results: (array([0.15546873, 0.0525535 ]), 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: [0.15581847799063553, 0.1557120368881897, 0.15562195084021369] Fitting Results: (array([0.1555223 , 0.03766887]), array([3.65645058e-10]), 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: [0.4560037051662107, 0.455984468919155] Fitting Results: (array([0.45595805, 0.00570746]), 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: [0.455984468919155, 0.4559774231499887] Fitting Results: (array([0.45596544, 0.00411029]), 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: [0.4560037051662107, 0.455984468919155, 0.4559774231499887] Fitting Results: (array([0.45596136, 0.00524386]), array([2.12069104e-12]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.1554687336247585, 5.356642062076533e-05] Vacancy Formation Energy: [0.4559654397945564, 4.079448678362407e-06] 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" 0.1554687336247585 "source-unit" "eV" "source-std-uncert-value" 5.356642062076533e-05 } "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" 3.532111041247845 "source-unit" "angstrom" } "host-b" { "source-value" 3.532111041247845 "source-unit" "angstrom" } "host-c" { "source-value" 3.532111041247845 "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" [ "Li" ] } } { "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" 0.4559654397945564 "source-unit" "eV" "source-std-uncert-value" 4.079448678362407e-06 } "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" 3.532111041247845 "source-unit" "angstrom" } "host-b" { "source-value" 3.532111041247845 "source-unit" "angstrom" } "host-c" { "source-value" 3.532111041247845 "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" [ "Li" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.2967787469839647 "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" 3.532111041247845 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.532111041247845 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.532111041247845 "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" [ "Li" ] } } ]