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: V MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_002 bcc [3.031088910996914] 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 16:51:14 -1317.073709 0.5674 MDMin: 1 16:51:15 -1317.131386 0.4841 MDMin: 2 16:51:16 -1317.255323 0.3474 MDMin: 3 16:51:16 -1317.333890 0.2038 MDMin: 4 16:51:17 -1317.362793 0.7169 MDMin: 5 16:51:17 -1317.365144 0.2314 MDMin: 6 16:51:18 -1317.365368 0.2296 MDMin: 7 16:51:19 -1317.365992 0.2205 MDMin: 8 16:51:20 -1317.366915 0.1899 MDMin: 9 16:51:21 -1317.367898 0.0787 MDMin: 10 16:51:23 -1317.368867 0.1180 MDMin: 11 16:51:24 -1317.373154 0.1527 MDMin: 12 16:51:25 -1317.381324 0.0667 MDMin: 13 16:51:27 -1317.383451 0.0397 MDMin: 14 16:51:27 -1317.384102 0.0869 MDMin: 15 16:51:28 -1317.384239 0.1291 MDMin: 16 16:51:29 -1317.384302 0.1377 MDMin: 17 16:51:29 -1317.384341 0.0842 MDMin: 18 16:51:30 -1317.384374 0.0433 MDMin: 19 16:51:30 -1317.384395 0.0336 MDMin: 20 16:51:30 -1317.384402 0.0316 MDMin: 21 16:51:32 -1317.384407 0.0297 MDMin: 22 16:51:33 -1317.384410 0.0272 MDMin: 23 16:51:33 -1317.384411 0.0240 MDMin: 24 16:51:34 -1317.384407 0.0215 MDMin: 25 16:51:36 -1317.384403 0.0231 MDMin: 26 16:51:37 -1317.384399 0.0243 MDMin: 27 16:51:38 -1317.384393 0.0260 MDMin: 28 16:51:40 -1317.384385 0.0286 MDMin: 29 16:51:41 -1317.384374 0.0323 MDMin: 30 16:51:42 -1317.384360 0.0373 MDMin: 31 16:51:43 -1317.384347 0.0432 MDMin: 32 16:51:45 -1317.384336 0.0488 MDMin: 33 16:51:46 -1317.384326 0.0539 MDMin: 34 16:51:48 -1317.384316 0.0603 MDMin: 35 16:51:49 -1317.384303 0.0687 MDMin: 36 16:51:51 -1317.384289 0.0792 MDMin: 37 16:51:52 -1317.384276 0.6462 MDMin: 38 16:51:53 -1317.384271 0.0929 MDMin: 39 16:51:53 -1317.384268 0.1323 MDMin: 40 16:51:54 -1317.384243 0.1027 MDMin: 41 16:51:55 -1317.384191 0.0559 MDMin: 42 16:51:56 -1317.384102 0.0512 MDMin: 43 16:51:57 -1317.383966 0.0435 MDMin: 44 16:51:58 -1317.383784 0.0318 MDMin: 45 16:51:59 -1317.383591 0.0368 MDMin: 46 16:52:00 -1317.383558 0.0185 MDMin: 47 16:52:01 -1317.383530 0.0175 MDMin: 48 16:52:02 -1317.383489 0.0160 MDMin: 49 16:52:02 -1317.383437 0.0142 MDMin: 50 16:52:03 -1317.383376 0.0129 MDMin: 51 16:52:04 -1317.383310 0.0126 MDMin: 52 16:52:05 -1317.383255 0.0124 MDMin: 53 16:52:06 -1317.383238 0.0124 MDMin: 54 16:52:07 -1317.383224 0.0124 MDMin: 55 16:52:08 -1317.383205 0.0124 MDMin: 56 16:52:09 -1317.383180 0.0125 MDMin: 57 16:52:10 -1317.383153 0.0128 MDMin: 58 16:52:11 -1317.383125 0.0132 MDMin: 59 16:52:12 -1317.383100 0.0140 MDMin: 60 16:52:13 -1317.383084 0.0149 MDMin: 61 16:52:15 -1317.383078 0.0153 MDMin: 62 16:52:16 -1317.383071 0.0161 MDMin: 63 16:52:18 -1317.383061 0.0172 MDMin: 64 16:52:19 -1317.383051 0.0190 MDMin: 65 16:52:21 -1317.383040 0.0217 MDMin: 66 16:52:21 -1317.383031 0.0257 MDMin: 67 16:52:22 -1317.383023 0.0312 MDMin: 68 16:52:23 -1317.383017 0.0383 MDMin: 69 16:52:24 -1317.383014 0.0450 MDMin: 70 16:52:25 -1317.383012 0.0496 MDMin: 71 16:52:26 -1317.383011 0.0551 MDMin: 72 16:52:27 -1317.383009 0.0623 MDMin: 73 16:52:29 -1317.383008 0.0714 MDMin: 74 16:52:30 -1317.383007 0.0814 MDMin: 75 16:52:31 -1317.383007 0.0900 MDMin: 76 16:52:32 -1317.383008 0.0939 MDMin: 77 16:52:33 -1317.383008 0.0933 MDMin: 78 16:52:34 -1317.382994 0.0666 MDMin: 79 16:52:35 -1317.382989 0.0380 MDMin: 80 16:52:36 -1317.382981 0.0338 MDMin: 81 16:52:37 -1317.382975 0.0286 MDMin: 82 16:52:38 -1317.382978 0.0224 MDMin: 83 16:52:38 -1317.383001 0.0169 MDMin: 84 16:52:39 -1317.383022 0.0801 MDMin: 85 16:52:40 -1317.383023 0.0804 MDMin: 86 16:52:41 -1317.383024 0.0807 MDMin: 87 16:52:41 -1317.383027 0.0796 MDMin: 88 16:52:42 -1317.383031 0.0743 MDMin: 89 16:52:43 -1317.383037 0.0615 MDMin: 90 16:52:43 -1317.383046 0.0397 MDMin: 91 16:52:44 -1317.383060 0.0207 MDMin: 92 16:52:45 -1317.383070 0.0208 MDMin: 93 16:52:46 -1317.383071 0.0207 MDMin: 94 16:52:47 -1317.383073 0.0207 MDMin: 95 16:52:48 -1317.383078 0.0207 MDMin: 96 16:52:50 -1317.383084 0.0207 MDMin: 97 16:52:50 -1317.383091 0.0208 MDMin: 98 16:52:52 -1317.383100 0.0209 MDMin: 99 16:52:53 -1317.383109 0.0212 MDMin: 100 16:52:54 -1317.383115 0.0215 MDMin: 101 16:52:55 -1317.383119 0.0217 MDMin: 102 16:52:56 -1317.383124 0.0221 MDMin: 103 16:52:57 -1317.383130 0.0227 MDMin: 104 16:52:58 -1317.383137 0.0236 MDMin: 105 16:52:59 -1317.383145 0.0250 MDMin: 106 16:53:00 -1317.383154 0.0269 MDMin: 107 16:53:00 -1317.383161 0.0292 MDMin: 108 16:53:01 -1317.383167 0.0313 MDMin: 109 16:53:02 -1317.383171 0.0333 MDMin: 110 16:53:02 -1317.383176 0.0360 MDMin: 111 16:53:02 -1317.383182 0.0399 MDMin: 112 16:53:04 -1317.383189 0.0454 MDMin: 113 16:53:05 -1317.383196 0.0527 MDMin: 114 16:53:06 -1317.383203 0.0617 MDMin: 115 16:53:07 -1317.383209 0.0710 MDMin: 116 16:53:08 -1317.383214 0.0797 MDMin: 117 16:53:08 -1317.383219 0.0887 MDMin: 118 16:53:08 -1317.383224 0.0984 MDMin: 119 16:53:08 -1317.383230 0.1081 MDMin: 120 16:53:08 -1317.383236 0.1150 MDMin: 121 16:53:09 -1317.383243 0.1160 MDMin: 122 16:53:10 -1317.383248 0.1111 MDMin: 123 16:53:11 -1317.383252 0.1031 MDMin: 124 16:53:12 -1317.383257 0.0926 MDMin: 125 16:53:12 -1317.383262 0.0788 MDMin: 126 16:53:12 -1317.383267 0.0637 MDMin: 127 16:53:12 -1317.383272 0.0513 MDMin: 128 16:53:12 -1317.383276 0.0432 MDMin: 129 16:53:12 -1317.383280 0.0363 MDMin: 130 16:53:13 -1317.383284 0.0293 MDMin: 131 16:53:14 -1317.383289 0.0244 MDMin: 132 16:53:15 -1317.383295 0.0244 MDMin: 133 16:53:16 -1317.383298 0.0243 MDMin: 134 16:53:17 -1317.383301 0.0242 MDMin: 135 16:53:19 -1317.383305 0.0239 MDMin: 136 16:53:20 -1317.383309 0.0236 MDMin: 137 16:53:21 -1317.383315 0.0231 MDMin: 138 16:53:22 -1317.383319 0.0227 MDMin: 139 16:53:24 -1317.383321 0.0224 MDMin: 140 16:53:25 -1317.383324 0.0399 MDMin: 141 16:53:27 -1317.383325 0.2276 MDMin: 142 16:53:28 -1317.383326 0.5983 MDMin: 143 16:53:30 -1317.383328 0.1849 MDMin: 144 16:53:31 -1317.383329 0.1736 MDMin: 145 16:53:32 -1317.383330 0.0716 MDMin: 146 16:53:33 -1317.383334 0.1977 MDMin: 147 16:53:34 -1317.383334 0.0618 MDMin: 148 16:53:34 -1317.383336 0.0519 MDMin: 149 16:53:35 -1317.383339 0.0489 MDMin: 150 16:53:35 -1317.383341 0.0559 MDMin: 151 16:53:35 -1317.383344 0.0560 MDMin: 152 16:53:36 -1317.383347 0.0560 MDMin: 153 16:53:37 -1317.383349 0.0379 MDMin: 154 16:53:38 -1317.383352 0.0353 MDMin: 155 16:53:39 -1317.383356 0.0247 MDMin: 156 16:53:40 -1317.383360 0.0175 MDMin: 157 16:53:41 -1317.383262 0.1455 MDMin: 158 16:53:42 -1317.383241 0.0485 MDMin: 159 16:53:42 -1317.383203 0.0443 MDMin: 160 16:53:43 -1317.383151 0.0384 MDMin: 161 16:53:44 -1317.383092 0.0321 MDMin: 162 16:53:45 -1317.383038 0.0324 MDMin: 163 16:53:46 -1317.383009 0.0893 MDMin: 164 16:53:46 -1317.383007 0.0288 MDMin: 165 16:53:48 -1317.383004 0.0281 MDMin: 166 16:53:50 -1317.383003 0.0273 MDMin: 167 16:53:51 -1317.383007 0.0264 MDMin: 168 16:53:52 -1317.383017 0.0252 MDMin: 169 16:53:53 -1317.383033 0.0240 MDMin: 170 16:53:55 -1317.383053 0.0228 MDMin: 171 16:53:56 -1317.383076 0.0217 MDMin: 172 16:53:58 -1317.383101 0.0206 MDMin: 173 16:54:00 -1317.383127 0.0196 MDMin: 174 16:54:01 -1317.383154 0.0231 MDMin: 175 16:54:03 -1317.383178 0.0197 MDMin: 176 16:54:04 -1317.383192 0.0215 MDMin: 177 16:54:04 -1317.383200 0.0227 MDMin: 178 16:54:05 -1317.383211 0.0243 MDMin: 179 16:54:06 -1317.383225 0.0266 MDMin: 180 16:54:07 -1317.383241 0.0296 MDMin: 181 16:54:08 -1317.383259 0.0329 MDMin: 182 16:54:09 -1317.383274 0.0358 MDMin: 183 16:54:10 -1317.383282 0.0374 MDMin: 184 16:54:11 -1317.383288 0.0384 MDMin: 185 16:54:12 -1317.383296 0.0394 MDMin: 186 16:54:13 -1317.383305 0.0402 MDMin: 187 16:54:13 -1317.383315 0.0402 MDMin: 188 16:54:13 -1317.383326 0.0391 MDMin: 189 16:54:14 -1317.383334 0.0405 MDMin: 190 16:54:15 -1317.383338 0.0432 MDMin: 191 16:54:16 -1317.383341 0.0456 MDMin: 192 16:54:18 -1317.383345 0.0491 MDMin: 193 16:54:19 -1317.383350 0.0539 MDMin: 194 16:54:20 -1317.383354 0.0604 MDMin: 195 16:54:21 -1317.383358 0.0690 MDMin: 196 16:54:23 -1317.383361 0.0788 MDMin: 197 16:54:24 -1317.383362 0.0881 MDMin: 198 16:54:25 -1317.383363 0.0966 MDMin: 199 16:54:27 -1317.383364 0.1060 MDMin: 200 16:54:28 -1317.383365 0.1166 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1317.493057 Iterations: 15 Function evaluations: 31 Formation Energy: 2.088186882019272 Migration Energy: 0.11875666769151394 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:54:32 -2281.677028 0.5689 MDMin: 1 16:54:33 -2281.734851 0.4856 MDMin: 2 16:54:34 -2281.859058 0.3473 MDMin: 3 16:54:35 -2281.937589 0.2037 MDMin: 4 16:54:36 -2281.966250 1.6963 MDMin: 5 16:54:36 -2281.968009 0.1833 MDMin: 6 16:54:38 -2281.969050 0.1443 MDMin: 7 16:54:39 -2281.970345 0.1460 MDMin: 8 16:54:40 -2281.971520 0.0873 MDMin: 9 16:54:41 -2281.974778 0.1439 MDMin: 10 16:54:42 -2281.984811 0.0773 MDMin: 11 16:54:43 -2281.986376 0.0497 MDMin: 12 16:54:44 -2281.987373 0.0735 MDMin: 13 16:54:45 -2281.987755 0.1352 MDMin: 14 16:54:46 -2281.987892 0.1366 MDMin: 15 16:54:47 -2281.987953 0.0791 MDMin: 16 16:54:48 -2281.988012 0.0539 MDMin: 17 16:54:49 -2281.988053 0.0264 MDMin: 18 16:54:49 -2281.988075 0.0138 MDMin: 19 16:54:51 -2281.988091 0.0131 MDMin: 20 16:54:52 -2281.988107 0.0131 MDMin: 21 16:54:53 -2281.988123 0.0132 MDMin: 22 16:54:55 -2281.988135 0.0134 MDMin: 23 16:54:56 -2281.988141 0.0135 MDMin: 24 16:54:58 -2281.988144 0.0135 MDMin: 25 16:55:00 -2281.988147 0.0135 MDMin: 26 16:55:02 -2281.988149 0.0134 MDMin: 27 16:55:04 -2281.988149 0.0145 MDMin: 28 16:55:05 -2281.988147 0.0159 MDMin: 29 16:55:06 -2281.988145 0.0173 MDMin: 30 16:55:06 -2281.988142 0.0185 MDMin: 31 16:55:07 -2281.988139 0.0201 MDMin: 32 16:55:08 -2281.988124 0.0282 MDMin: 33 16:55:10 -2281.988110 0.0272 MDMin: 34 16:55:11 -2281.988078 0.0246 MDMin: 35 16:55:12 -2281.988025 0.0230 MDMin: 36 16:55:13 -2281.987950 0.0234 MDMin: 37 16:55:15 -2281.987854 0.0256 MDMin: 38 16:55:16 -2281.987748 0.0351 MDMin: 39 16:55:17 -2281.987640 0.0445 MDMin: 40 16:55:18 -2281.987540 0.0494 MDMin: 41 16:55:20 -2281.987480 0.0492 MDMin: 42 16:55:21 -2281.987468 0.0488 MDMin: 43 16:55:21 -2281.987441 0.0484 MDMin: 44 16:55:21 -2281.987408 0.0533 MDMin: 45 16:55:22 -2281.987369 0.0600 MDMin: 46 16:55:23 -2281.987326 0.0689 MDMin: 47 16:55:24 -2281.987284 0.0797 MDMin: 48 16:55:26 -2281.987248 0.0909 MDMin: 49 16:55:27 -2281.987222 0.1002 MDMin: 50 16:55:28 -2281.987200 0.1081 MDMin: 51 16:55:30 -2281.987177 0.1159 MDMin: 52 16:55:31 -2281.987152 0.1223 MDMin: 53 16:55:32 -2281.987125 0.1239 MDMin: 54 16:55:32 -2281.987099 0.1174 MDMin: 55 16:55:34 -2281.987078 0.1054 MDMin: 56 16:55:35 -2281.987064 0.0950 MDMin: 57 16:55:36 -2281.987050 0.0825 MDMin: 58 16:55:37 -2281.987032 0.0659 MDMin: 59 16:55:38 -2281.987011 0.0476 MDMin: 60 16:55:40 -2281.986945 0.0392 MDMin: 61 16:55:41 -2281.986934 0.0380 MDMin: 62 16:55:42 -2281.986903 0.0352 MDMin: 63 16:55:43 -2281.986858 0.0337 MDMin: 64 16:55:44 -2281.986809 0.0319 MDMin: 65 16:55:44 -2281.986774 0.0300 MDMin: 66 16:55:44 -2281.986770 0.0279 MDMin: 67 16:55:44 -2281.986812 0.0256 MDMin: 68 16:55:45 -2281.986849 0.0245 MDMin: 69 16:55:46 -2281.986855 0.0243 MDMin: 70 16:55:48 -2281.986869 0.0860 MDMin: 71 16:55:48 -2281.986868 0.0841 MDMin: 72 16:55:49 -2281.986863 0.0784 MDMin: 73 16:55:50 -2281.986855 0.0680 MDMin: 74 16:55:52 -2281.986844 0.0522 MDMin: 75 16:55:52 -2281.986831 0.0325 MDMin: 76 16:55:53 -2281.986815 0.0172 MDMin: 77 16:55:54 -2281.986802 0.0166 MDMin: 78 16:55:55 -2281.986793 0.0155 MDMin: 79 16:55:56 -2281.986789 0.0143 MDMin: 80 16:55:56 -2281.986789 0.0202 MDMin: 81 16:55:57 -2281.986789 0.0150 MDMin: 82 16:55:58 -2281.986790 0.0136 MDMin: 83 16:55:58 -2281.986791 0.0133 MDMin: 84 16:55:58 -2281.986792 0.0131 MDMin: 85 16:55:58 -2281.986794 0.0128 MDMin: 86 16:55:59 -2281.986796 0.0126 MDMin: 87 16:55:59 -2281.986798 0.0123 MDMin: 88 16:55:59 -2281.986800 0.0122 MDMin: 89 16:55:59 -2281.986802 0.0121 MDMin: 90 16:56:01 -2281.986805 0.0120 MDMin: 91 16:56:01 -2281.986808 0.0118 MDMin: 92 16:56:02 -2281.986812 0.0117 MDMin: 93 16:56:04 -2281.986815 0.1158 MDMin: 94 16:56:04 -2281.986816 0.6366 MDMin: 95 16:56:05 -2281.986818 0.0429 MDMin: 96 16:56:06 -2281.986818 0.0393 MDMin: 97 16:56:08 -2281.986819 0.0317 MDMin: 98 16:56:09 -2281.986822 0.0317 MDMin: 99 16:56:09 -2281.986826 0.0261 MDMin: 100 16:56:11 -2281.986831 0.0335 MDMin: 101 16:56:12 -2281.986837 0.0470 MDMin: 102 16:56:13 -2281.986842 0.0369 MDMin: 103 16:56:14 -2281.986844 0.0221 MDMin: 104 16:56:16 -2281.986848 0.0137 MDMin: 105 16:56:17 -2281.986853 0.0138 MDMin: 106 16:56:19 -2281.986860 0.0149 MDMin: 107 16:56:20 -2281.986867 0.0168 MDMin: 108 16:56:21 -2281.986876 0.0197 MDMin: 109 16:56:22 -2281.986884 0.0241 MDMin: 110 16:56:23 -2281.986892 0.0296 MDMin: 111 16:56:24 -2281.986896 0.0337 MDMin: 112 16:56:25 -2281.986898 0.0365 MDMin: 113 16:56:26 -2281.986902 0.0408 MDMin: 114 16:56:27 -2281.986906 0.0472 MDMin: 115 16:56:27 -2281.986911 0.0563 MDMin: 116 16:56:28 -2281.986917 0.0683 MDMin: 117 16:56:29 -2281.986923 0.0825 MDMin: 118 16:56:30 -2281.986929 0.0958 MDMin: 119 16:56:31 -2281.986933 0.1033 MDMin: 120 16:56:32 -2281.986936 0.1058 MDMin: 121 16:56:33 -2281.986939 0.1062 MDMin: 122 16:56:34 -2281.986943 0.1027 MDMin: 123 16:56:35 -2281.986948 0.0925 MDMin: 124 16:56:36 -2281.986953 0.0759 MDMin: 125 16:56:36 -2281.986958 0.0624 MDMin: 126 16:56:38 -2281.986960 0.0569 MDMin: 127 16:56:38 -2281.986963 0.0491 MDMin: 128 16:56:39 -2281.986967 0.0393 MDMin: 129 16:56:40 -2281.986972 0.0288 MDMin: 130 16:56:41 -2281.986979 0.0230 MDMin: 131 16:56:42 -2281.986986 0.0229 MDMin: 132 16:56:44 -2281.986988 0.0227 MDMin: 133 16:56:45 -2281.986989 0.0226 MDMin: 134 16:56:46 -2281.986992 0.0224 MDMin: 135 16:56:47 -2281.986996 0.0221 MDMin: 136 16:56:47 -2281.987000 0.0216 MDMin: 137 16:56:49 -2281.987006 0.0209 MDMin: 138 16:56:51 -2281.987013 0.0200 MDMin: 139 16:56:51 -2281.987017 0.0195 MDMin: 140 16:56:51 -2281.987017 0.0194 MDMin: 141 16:56:52 -2281.987018 0.0192 MDMin: 142 16:56:53 -2281.987021 0.0189 MDMin: 143 16:56:54 -2281.987024 0.0185 MDMin: 144 16:56:56 -2281.987027 0.0229 MDMin: 145 16:56:57 -2281.987030 0.0329 MDMin: 146 16:56:58 -2281.987003 0.1001 MDMin: 147 16:56:59 -2281.986981 0.0513 MDMin: 148 16:57:00 -2281.986943 0.0469 MDMin: 149 16:57:01 -2281.986894 0.0407 MDMin: 150 16:57:02 -2281.986844 0.0333 MDMin: 151 16:57:04 -2281.986804 0.0306 MDMin: 152 16:57:05 -2281.986787 0.0287 MDMin: 153 16:57:05 -2281.986793 0.0273 MDMin: 154 16:57:06 -2281.986806 0.0255 MDMin: 155 16:57:07 -2281.986810 0.0251 MDMin: 156 16:57:08 -2281.986819 0.0245 MDMin: 157 16:57:11 -2281.986833 0.0237 MDMin: 158 16:57:12 -2281.986853 0.0227 MDMin: 159 16:57:13 -2281.986877 0.0216 MDMin: 160 16:57:14 -2281.986903 0.0206 MDMin: 161 16:57:15 -2281.986919 0.0199 MDMin: 162 16:57:17 -2281.986929 0.0195 MDMin: 163 16:57:19 -2281.986943 0.0190 MDMin: 164 16:57:20 -2281.986961 0.0200 MDMin: 165 16:57:21 -2281.986982 0.0231 MDMin: 166 16:57:22 -2281.987005 0.0272 MDMin: 167 16:57:23 -2281.987028 0.0322 MDMin: 168 16:57:25 -2281.987045 0.0364 MDMin: 169 16:57:26 -2281.987054 0.0389 MDMin: 170 16:57:27 -2281.987063 0.0418 MDMin: 171 16:57:28 -2281.987076 0.0453 MDMin: 172 16:57:30 -2281.987090 0.0491 MDMin: 173 16:57:30 -2281.987104 0.0521 MDMin: 174 16:57:31 -2281.987118 0.0533 MDMin: 175 16:57:33 -2281.987127 0.0527 MDMin: 176 16:57:34 -2281.987133 0.0518 MDMin: 177 16:57:35 -2281.987139 0.0500 MDMin: 178 16:57:37 -2281.987146 0.0469 MDMin: 179 16:57:38 -2281.987154 0.0422 MDMin: 180 16:57:39 -2281.987162 0.0450 MDMin: 181 16:57:40 -2281.987168 0.0490 MDMin: 182 16:57:41 -2281.987171 0.0520 MDMin: 183 16:57:41 -2281.987174 0.0548 MDMin: 184 16:57:42 -2281.987176 0.0586 MDMin: 185 16:57:44 -2281.987179 0.0639 MDMin: 186 16:57:45 -2281.987182 0.0712 MDMin: 187 16:57:46 -2281.987184 0.0803 MDMin: 188 16:57:47 -2281.987186 0.0905 MDMin: 189 16:57:48 -2281.987187 0.0996 MDMin: 190 16:57:49 -2281.987187 0.1067 MDMin: 191 16:57:50 -2281.987187 0.1128 MDMin: 192 16:57:51 -2281.987187 0.1172 MDMin: 193 16:57:52 -2281.987186 0.1176 MDMin: 194 16:57:53 -2281.987185 0.1107 MDMin: 195 16:57:54 -2281.987184 0.0977 MDMin: 196 16:57:54 -2281.987183 0.0857 MDMin: 197 16:57:56 -2281.987181 0.0748 MDMin: 198 16:57:57 -2281.987180 0.0615 MDMin: 199 16:57:59 -2281.987178 0.0463 MDMin: 200 16:58:00 -2281.987175 0.0333 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2282.097074 Iterations: 15 Function evaluations: 30 Formation Energy: 2.085723427956509 Migration Energy: 0.11720383553983993 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:58:05 -3627.878635 0.5699 MDMin: 1 16:58:06 -3627.936553 0.4865 MDMin: 2 16:58:07 -3628.060879 0.3470 MDMin: 3 16:58:08 -3628.139253 0.2092 MDMin: 4 16:58:09 -3628.167712 1.3838 MDMin: 5 16:58:10 -3628.169790 0.1596 MDMin: 6 16:58:12 -3628.170795 0.1512 MDMin: 7 16:58:13 -3628.171997 0.1475 MDMin: 8 16:58:14 -3628.173119 0.0830 MDMin: 9 16:58:16 -3628.178614 0.1543 MDMin: 10 16:58:17 -3628.186564 0.0807 MDMin: 11 16:58:18 -3628.188244 0.0433 MDMin: 12 16:58:20 -3628.188933 0.0716 MDMin: 13 16:58:22 -3628.189214 0.1364 MDMin: 14 16:58:22 -3628.189318 0.1211 MDMin: 15 16:58:24 -3628.189388 0.0864 MDMin: 16 16:58:26 -3628.189434 0.0371 MDMin: 17 16:58:27 -3628.189473 0.0206 MDMin: 18 16:58:28 -3628.189502 0.0186 MDMin: 19 16:58:30 -3628.189522 0.0146 MDMin: 20 16:58:31 -3628.189541 0.0143 MDMin: 21 16:58:33 -3628.189559 0.0141 MDMin: 22 16:58:35 -3628.189576 0.0141 MDMin: 23 16:58:36 -3628.189589 0.0142 MDMin: 24 16:58:37 -3628.189598 0.0142 MDMin: 25 16:58:39 -3628.189604 0.0141 MDMin: 26 16:58:39 -3628.189609 0.0140 MDMin: 27 16:58:40 -3628.189614 0.0138 MDMin: 28 16:58:41 -3628.189617 0.0148 MDMin: 29 16:58:42 -3628.189618 0.0161 MDMin: 30 16:58:43 -3628.189618 0.0172 MDMin: 31 16:58:44 -3628.189617 0.0185 MDMin: 32 16:58:45 -3628.189606 0.0284 MDMin: 33 16:58:46 -3628.189592 0.0271 MDMin: 34 16:58:47 -3628.189561 0.0247 MDMin: 35 16:58:49 -3628.189512 0.0249 MDMin: 36 16:58:49 -3628.189442 0.0257 MDMin: 37 16:58:50 -3628.189354 0.0334 MDMin: 38 16:58:52 -3628.189256 0.0422 MDMin: 39 16:58:53 -3628.189155 0.0482 MDMin: 40 16:58:55 -3628.189072 0.0480 MDMin: 41 16:58:56 -3628.189051 0.0472 MDMin: 42 16:58:57 -3628.189023 0.0456 MDMin: 43 16:58:58 -3628.188985 0.0449 MDMin: 44 16:58:59 -3628.188940 0.0509 MDMin: 45 16:59:00 -3628.188892 0.0592 MDMin: 46 16:59:01 -3628.188843 0.0701 MDMin: 47 16:59:02 -3628.188799 0.0828 MDMin: 48 16:59:03 -3628.188769 0.0933 MDMin: 49 16:59:04 -3628.188751 0.1003 MDMin: 50 16:59:05 -3628.188732 0.1078 MDMin: 51 16:59:06 -3628.188709 0.1155 MDMin: 52 16:59:08 -3628.188683 0.1207 MDMin: 53 16:59:09 -3628.188655 0.1180 MDMin: 54 16:59:10 -3628.188629 0.1046 MDMin: 55 16:59:11 -3628.188613 0.0917 MDMin: 56 16:59:12 -3628.188603 0.0836 MDMin: 57 16:59:13 -3628.188590 0.0708 MDMin: 58 16:59:14 -3628.188561 0.0399 MDMin: 59 16:59:15 -3628.188536 0.0371 MDMin: 60 16:59:16 -3628.188489 0.0330 MDMin: 61 16:59:17 -3628.188428 0.0301 MDMin: 62 16:59:18 -3628.188366 0.0284 MDMin: 63 16:59:19 -3628.188320 0.0266 MDMin: 64 16:59:21 -3628.188311 0.0247 MDMin: 65 16:59:22 -3628.188356 0.0225 MDMin: 66 16:59:23 -3628.188422 0.0871 MDMin: 67 16:59:24 -3628.188420 0.0865 MDMin: 68 16:59:25 -3628.188416 0.0839 MDMin: 69 16:59:26 -3628.188409 0.0776 MDMin: 70 16:59:27 -3628.188399 0.0655 MDMin: 71 16:59:28 -3628.188387 0.0462 MDMin: 72 16:59:29 -3628.188374 0.0241 MDMin: 73 16:59:29 -3628.188368 0.0172 MDMin: 74 16:59:31 -3628.188368 0.0172 MDMin: 75 16:59:32 -3628.188366 0.0171 MDMin: 76 16:59:33 -3628.188364 0.0170 MDMin: 77 16:59:34 -3628.188361 0.0168 MDMin: 78 16:59:35 -3628.188359 0.0164 MDMin: 79 16:59:35 -3628.188357 0.0160 MDMin: 80 16:59:36 -3628.188357 0.0156 MDMin: 81 16:59:37 -3628.188358 0.0154 MDMin: 82 16:59:37 -3628.188358 0.0153 MDMin: 83 16:59:39 -3628.188359 0.0151 MDMin: 84 16:59:40 -3628.188360 0.0149 MDMin: 85 16:59:41 -3628.188362 0.0146 MDMin: 86 16:59:42 -3628.188366 0.0143 MDMin: 87 16:59:42 -3628.188371 0.0140 MDMin: 88 16:59:43 -3628.188377 0.0138 MDMin: 89 16:59:43 -3628.188381 0.0137 MDMin: 90 16:59:45 -3628.188383 0.0137 MDMin: 91 16:59:46 -3628.188385 0.0137 MDMin: 92 16:59:47 -3628.188389 0.0138 MDMin: 93 16:59:48 -3628.188394 0.0139 MDMin: 94 16:59:49 -3628.188399 0.0140 MDMin: 95 16:59:50 -3628.188406 0.0143 MDMin: 96 16:59:51 -3628.188411 0.2917 MDMin: 97 16:59:52 -3628.188412 0.7117 MDMin: 98 16:59:53 -3628.188414 0.1653 MDMin: 99 16:59:54 -3628.188414 0.1508 MDMin: 100 16:59:55 -3628.188416 0.1073 MDMin: 101 16:59:56 -3628.188420 0.1286 MDMin: 102 16:59:57 -3628.188421 0.0651 MDMin: 103 16:59:58 -3628.188423 0.0395 MDMin: 104 16:59:58 -3628.188426 0.0274 MDMin: 105 16:59:59 -3628.188430 0.0351 MDMin: 106 17:00:00 -3628.188435 0.0249 MDMin: 107 17:00:01 -3628.188441 0.0372 MDMin: 108 17:00:02 -3628.188447 0.0427 MDMin: 109 17:00:03 -3628.188453 0.0298 MDMin: 110 17:00:04 -3628.188458 0.0273 MDMin: 111 17:00:05 -3628.188464 0.0313 MDMin: 112 17:00:06 -3628.188471 0.0373 MDMin: 113 17:00:07 -3628.188479 0.0459 MDMin: 114 17:00:08 -3628.188488 0.0580 MDMin: 115 17:00:09 -3628.188497 0.0737 MDMin: 116 17:00:10 -3628.188506 0.0916 MDMin: 117 17:00:11 -3628.188516 0.1060 MDMin: 118 17:00:12 -3628.188525 0.1073 MDMin: 119 17:00:13 -3628.188534 0.0924 MDMin: 120 17:00:13 -3628.188539 0.0777 MDMin: 121 17:00:14 -3628.188544 0.0665 MDMin: 122 17:00:16 -3628.188549 0.0534 MDMin: 123 17:00:17 -3628.188555 0.0393 MDMin: 124 17:00:19 -3628.188562 0.0274 MDMin: 125 17:00:19 -3628.188567 0.0237 MDMin: 126 17:00:19 -3628.188569 0.0237 MDMin: 127 17:00:21 -3628.188572 0.0237 MDMin: 128 17:00:22 -3628.188576 0.0236 MDMin: 129 17:00:23 -3628.188582 0.0234 MDMin: 130 17:00:24 -3628.188588 0.0229 MDMin: 131 17:00:25 -3628.188594 0.0224 MDMin: 132 17:00:25 -3628.188596 0.0222 MDMin: 133 17:00:26 -3628.188599 0.0219 MDMin: 134 17:00:27 -3628.188603 0.0214 MDMin: 135 17:00:29 -3628.188608 0.0251 MDMin: 136 17:00:30 -3628.188613 0.0364 MDMin: 137 17:00:32 -3628.188618 0.0300 MDMin: 138 17:00:33 -3628.188624 0.0189 MDMin: 139 17:00:34 -3628.188629 0.0182 MDMin: 140 17:00:35 -3628.188631 0.0180 MDMin: 141 17:00:36 -3628.188634 0.0177 MDMin: 142 17:00:37 -3628.188628 0.0861 MDMin: 143 17:00:38 -3628.188607 0.0512 MDMin: 144 17:00:39 -3628.188564 0.0466 MDMin: 145 17:00:40 -3628.188509 0.0407 MDMin: 146 17:00:42 -3628.188449 0.0333 MDMin: 147 17:00:43 -3628.188396 0.0309 MDMin: 148 17:00:44 -3628.188363 0.0292 MDMin: 149 17:00:45 -3628.188353 0.0430 MDMin: 150 17:00:46 -3628.188353 0.0268 MDMin: 151 17:00:48 -3628.188356 0.0261 MDMin: 152 17:00:49 -3628.188363 0.0252 MDMin: 153 17:00:50 -3628.188375 0.0240 MDMin: 154 17:00:51 -3628.188395 0.0227 MDMin: 155 17:00:52 -3628.188421 0.0213 MDMin: 156 17:00:53 -3628.188447 0.0201 MDMin: 157 17:00:54 -3628.188459 0.0196 MDMin: 158 17:00:55 -3628.188468 0.0197 MDMin: 159 17:00:56 -3628.188481 0.0218 MDMin: 160 17:00:56 -3628.188497 0.0250 MDMin: 161 17:00:57 -3628.188516 0.0295 MDMin: 162 17:00:58 -3628.188538 0.0354 MDMin: 163 17:00:59 -3628.188560 0.0424 MDMin: 164 17:01:00 -3628.188579 0.0486 MDMin: 165 17:01:01 -3628.188589 0.0519 MDMin: 166 17:01:02 -3628.188596 0.0539 MDMin: 167 17:01:04 -3628.188605 0.0560 MDMin: 168 17:01:05 -3628.188616 0.0575 MDMin: 169 17:01:07 -3628.188629 0.0571 MDMin: 170 17:01:08 -3628.188642 0.0537 MDMin: 171 17:01:09 -3628.188654 0.0480 MDMin: 172 17:01:10 -3628.188660 0.0446 MDMin: 173 17:01:11 -3628.188664 0.0464 MDMin: 174 17:01:12 -3628.188668 0.0490 MDMin: 175 17:01:13 -3628.188674 0.0528 MDMin: 176 17:01:14 -3628.188681 0.0580 MDMin: 177 17:01:15 -3628.188687 0.0651 MDMin: 178 17:01:17 -3628.188692 0.0743 MDMin: 179 17:01:18 -3628.188696 0.0847 MDMin: 180 17:01:19 -3628.188698 0.0927 MDMin: 181 17:01:20 -3628.188700 0.0988 MDMin: 182 17:01:21 -3628.188701 0.1057 MDMin: 183 17:01:22 -3628.188702 0.1131 MDMin: 184 17:01:23 -3628.188703 0.1187 MDMin: 185 17:01:25 -3628.188703 0.1180 MDMin: 186 17:01:26 -3628.188703 0.1077 MDMin: 187 17:01:27 -3628.188703 0.0956 MDMin: 188 17:01:27 -3628.188703 0.0877 MDMin: 189 17:01:28 -3628.188702 0.0757 MDMin: 190 17:01:29 -3628.188701 0.0587 MDMin: 191 17:01:31 -3628.188699 0.0388 MDMin: 192 17:01:32 -3628.188696 0.0241 MDMin: 193 17:01:32 -3628.188694 0.0239 MDMin: 194 17:01:33 -3628.188693 0.0238 MDMin: 195 17:01:34 -3628.188692 0.0236 MDMin: 196 17:01:35 -3628.188690 0.0233 MDMin: 197 17:01:37 -3628.188687 0.0228 MDMin: 198 17:01:38 -3628.188684 0.0221 MDMin: 199 17:01:39 -3628.188680 0.0213 MDMin: 200 17:01:40 -3628.188676 0.0206 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3628.298238 Iterations: 15 Function evaluations: 30 Formation Energy: 2.0846015712309054 Migration Energy: 0.11716200775254038 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.11875666769151394, 2.088186882019272] [6, 0.11720383553983993, 2.085723427956509] [7, 0.11716200775254038, 2.0846015712309054] [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: [0.11875666769151394, 0.11720383553983993] Fitting Results: (array([0.11507082, 0.46073042]), 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: [0.11720383553983993, 0.11716200775254038] Fitting Results: (array([0.11709087, 0.02440108]), 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: [0.11875666769151394, 0.11720383553983993, 0.11716200775254038] Fitting Results: (array([0.1159764 , 0.33407972]), array([1.58272541e-07]), 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: [2.088186882019272, 2.085723427956509] Fitting Results: (array([2.08233956, 0.73091494]), 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: [2.085723427956509, 2.0846015712309054] Fitting Results: (array([2.08269353, 0.65445765]), 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: [2.088186882019272, 2.085723427956509, 2.0846015712309054] Fitting Results: (array([2.08249825, 0.70872214]), array([4.85975756e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.11709086757886554, 0.0011144627585945865] Vacancy Formation Energy: [2.082693531445627, 0.0001952855347120419] 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" 0.11709086757886554 "source-unit" "eV" "source-std-uncert-value" 0.0011144627585945865 } "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" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" [ "V" ] } } { "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" 2.082693531445627 "source-unit" "eV" "source-std-uncert-value" 0.0001952855347120419 } "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" 3.031088910996914 "source-unit" "angstrom" } "host-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "host-c" { "source-value" 3.031088910996914 "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" [ "V" ] } "reservoir-cohesive-potential-energy" { "source-value" -10.600000005881997 "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" 3.031088910996914 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.031088910996914 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.031088910996914 "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" [ "V" ] } } ]