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: Fe MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_002 bcc [2.851000025868416] 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 17:02:27 -1065.893656 0.8337 MDMin: 1 17:02:27 -1066.007960 0.6123 MDMin: 2 17:02:29 -1066.190408 0.3250 MDMin: 3 17:02:30 -1066.275190 0.1245 MDMin: 4 17:02:31 -1066.289390 0.1031 MDMin: 5 17:02:32 -1066.291807 0.0719 MDMin: 6 17:02:34 -1066.294509 0.0343 MDMin: 7 17:02:35 -1066.295281 0.0286 MDMin: 8 17:02:36 -1066.295801 0.0193 MDMin: 9 17:02:38 -1066.296044 0.0207 MDMin: 10 17:02:38 -1066.296124 0.0153 MDMin: 11 17:02:39 -1066.296229 0.0123 MDMin: 12 17:02:40 -1066.296317 0.0132 MDMin: 13 17:02:41 -1066.296350 0.0105 MDMin: 14 17:02:43 -1066.296360 0.0087 MDMin: 15 17:02:45 -1066.296383 0.0074 MDMin: 16 17:02:46 -1066.296402 0.0059 MDMin: 17 17:02:47 -1066.296412 0.0051 MDMin: 18 17:02:48 -1066.296415 0.0088 MDMin: 19 17:02:49 -1066.296418 0.0052 MDMin: 20 17:02:50 -1066.296423 0.0043 MDMin: 21 17:02:51 -1066.296426 0.0074 MDMin: 22 17:02:52 -1066.296426 0.0037 MDMin: 23 17:02:53 -1066.296427 0.0035 MDMin: 24 17:02:54 -1066.296427 0.0067 MDMin: 25 17:02:55 -1066.296426 0.0036 MDMin: 26 17:02:56 -1066.296426 0.0033 MDMin: 27 17:02:56 -1066.296425 0.0063 MDMin: 28 17:02:57 -1066.296425 0.0058 MDMin: 29 17:02:58 -1066.296424 0.0040 MDMin: 30 17:02:59 -1066.296423 0.0038 MDMin: 31 17:03:00 -1066.296422 0.0053 MDMin: 32 17:03:01 -1066.296422 0.0051 MDMin: 33 17:03:02 -1066.296421 0.0041 MDMin: 34 17:03:03 -1066.296421 0.0046 MDMin: 35 17:03:04 -1066.296420 0.0041 MDMin: 36 17:03:05 -1066.296420 0.0045 MDMin: 37 17:03:06 -1066.296420 0.0042 MDMin: 38 17:03:07 -1066.296419 0.0044 MDMin: 39 17:03:08 -1066.296419 0.0042 MDMin: 40 17:03:09 -1066.296418 0.0044 MDMin: 41 17:03:10 -1066.296418 0.0041 MDMin: 42 17:03:11 -1066.296416 0.0046 MDMin: 43 17:03:12 -1066.296416 0.0044 MDMin: 44 17:03:13 -1066.296415 0.0043 MDMin: 45 17:03:14 -1066.296415 0.0042 MDMin: 46 17:03:15 -1066.296414 0.0045 MDMin: 47 17:03:16 -1066.296413 0.0043 MDMin: 48 17:03:17 -1066.296412 0.0043 MDMin: 49 17:03:18 -1066.296412 0.0042 MDMin: 50 17:03:19 -1066.296411 0.0044 MDMin: 51 17:03:21 -1066.296410 0.0042 MDMin: 52 17:03:22 -1066.296409 0.0043 MDMin: 53 17:03:23 -1066.296409 0.0038 MDMin: 54 17:03:25 -1066.296408 0.0043 MDMin: 55 17:03:26 -1066.296408 0.0039 MDMin: 56 17:03:27 -1066.296407 0.0043 MDMin: 57 17:03:28 -1066.296407 0.0039 MDMin: 58 17:03:29 -1066.296407 0.0038 MDMin: 59 17:03:30 -1066.296405 0.0046 MDMin: 60 17:03:31 -1066.296405 0.0045 MDMin: 61 17:03:32 -1066.296404 0.0040 MDMin: 62 17:03:33 -1066.296403 0.0039 MDMin: 63 17:03:34 -1066.296402 0.0045 MDMin: 64 17:03:35 -1066.296402 0.0043 MDMin: 65 17:03:35 -1066.296401 0.0041 MDMin: 66 17:03:36 -1066.296400 0.0039 MDMin: 67 17:03:38 -1066.296399 0.0034 MDMin: 68 17:03:39 -1066.296397 0.0052 MDMin: 69 17:03:40 -1066.296396 0.0050 MDMin: 70 17:03:40 -1066.296395 0.0043 MDMin: 71 17:03:40 -1066.296393 0.0046 MDMin: 72 17:03:41 -1066.296393 0.0043 MDMin: 73 17:03:42 -1066.296391 0.0038 MDMin: 74 17:03:43 -1066.296389 0.0050 MDMin: 75 17:03:44 -1066.296389 0.0031 MDMin: 76 17:03:45 -1066.296389 0.0049 MDMin: 77 17:03:46 -1066.296388 0.0033 MDMin: 78 17:03:47 -1066.296388 0.0032 MDMin: 79 17:03:49 -1066.296386 0.0051 MDMin: 80 17:03:49 -1066.296386 0.0048 MDMin: 81 17:03:50 -1066.296385 0.0036 MDMin: 82 17:03:51 -1066.296384 0.0035 MDMin: 83 17:03:52 -1066.296383 0.0048 MDMin: 84 17:03:53 -1066.296383 0.0032 MDMin: 85 17:03:54 -1066.296382 0.0047 MDMin: 86 17:03:55 -1066.296382 0.0034 MDMin: 87 17:03:56 -1066.296381 0.0033 MDMin: 88 17:03:57 -1066.296380 0.0050 MDMin: 89 17:03:59 -1066.296380 0.0047 MDMin: 90 17:03:59 -1066.296379 0.0037 MDMin: 91 17:04:00 -1066.296378 0.0035 MDMin: 92 17:04:01 -1066.296377 0.0047 MDMin: 93 17:04:02 -1066.296377 0.0045 MDMin: 94 17:04:03 -1066.296375 0.0039 MDMin: 95 17:04:04 -1066.296375 0.0037 MDMin: 96 17:04:05 -1066.296374 0.0032 MDMin: 97 17:04:06 -1066.296372 0.0055 MDMin: 98 17:04:08 -1066.296371 0.0052 MDMin: 99 17:04:09 -1066.296370 0.0044 MDMin: 100 17:04:09 -1066.296368 0.0045 MDMin: 101 17:04:10 -1066.296367 0.0043 MDMin: 102 17:04:11 -1066.296366 0.0037 MDMin: 103 17:04:11 -1066.296364 0.0051 MDMin: 104 17:04:12 -1066.296364 0.0032 MDMin: 105 17:04:13 -1066.296363 0.0049 MDMin: 106 17:04:14 -1066.296363 0.0034 MDMin: 107 17:04:15 -1066.296363 0.0047 MDMin: 108 17:04:16 -1066.296362 0.0035 MDMin: 109 17:04:18 -1066.296362 0.0034 MDMin: 110 17:04:19 -1066.296360 0.0050 MDMin: 111 17:04:20 -1066.296360 0.0048 MDMin: 112 17:04:21 -1066.296359 0.0038 MDMin: 113 17:04:22 -1066.296358 0.0037 MDMin: 114 17:04:23 -1066.296357 0.0047 MDMin: 115 17:04:24 -1066.296357 0.0045 MDMin: 116 17:04:25 -1066.296356 0.0040 MDMin: 117 17:04:25 -1066.296355 0.0039 MDMin: 118 17:04:26 -1066.296354 0.0046 MDMin: 119 17:04:28 -1066.296354 0.0039 MDMin: 120 17:04:29 -1066.296353 0.0045 MDMin: 121 17:04:29 -1066.296353 0.0040 MDMin: 122 17:04:30 -1066.296352 0.0044 MDMin: 123 17:04:31 -1066.296352 0.0041 MDMin: 124 17:04:31 -1066.296351 0.0040 MDMin: 125 17:04:32 -1066.296350 0.0048 MDMin: 126 17:04:32 -1066.296350 0.0046 MDMin: 127 17:04:33 -1066.296348 0.0043 MDMin: 128 17:04:35 -1066.296348 0.0043 MDMin: 129 17:04:36 -1066.296347 0.0046 MDMin: 130 17:04:37 -1066.296347 0.0044 MDMin: 131 17:04:37 -1066.296345 0.0046 MDMin: 132 17:04:38 -1066.296345 0.0045 MDMin: 133 17:04:39 -1066.296344 0.0045 MDMin: 134 17:04:40 -1066.296343 0.0044 MDMin: 135 17:04:41 -1066.296342 0.0048 MDMin: 136 17:04:41 -1066.296342 0.0047 MDMin: 137 17:04:42 -1066.296341 0.0046 MDMin: 138 17:04:43 -1066.296340 0.0047 MDMin: 139 17:04:44 -1066.296340 0.0046 MDMin: 140 17:04:45 -1066.296339 0.0048 MDMin: 141 17:04:46 -1066.296339 0.0046 MDMin: 142 17:04:47 -1066.296338 0.0049 MDMin: 143 17:04:47 -1066.296338 0.0047 MDMin: 144 17:04:48 -1066.296337 0.0049 MDMin: 145 17:04:49 -1066.296337 0.0049 MDMin: 146 17:04:50 -1066.296336 0.0050 MDMin: 147 17:04:51 -1066.296335 0.0049 MDMin: 148 17:04:52 -1066.296334 0.0052 MDMin: 149 17:04:52 -1066.296334 0.0051 MDMin: 150 17:04:53 -1066.296333 0.0051 MDMin: 151 17:04:54 -1066.296332 0.0050 MDMin: 152 17:04:55 -1066.296331 0.0054 MDMin: 153 17:04:55 -1066.296331 0.0050 MDMin: 154 17:04:56 -1066.296330 0.0055 MDMin: 155 17:04:56 -1066.296330 0.0054 MDMin: 156 17:04:57 -1066.296328 0.0053 MDMin: 157 17:04:57 -1066.296328 0.0053 MDMin: 158 17:04:58 -1066.296327 0.0057 MDMin: 159 17:04:58 -1066.296326 0.0052 MDMin: 160 17:04:59 -1066.296326 0.0057 MDMin: 161 17:05:00 -1066.296326 0.0053 MDMin: 162 17:05:00 -1066.296325 0.0058 MDMin: 163 17:05:01 -1066.296325 0.0053 MDMin: 164 17:05:02 -1066.296324 0.0058 MDMin: 165 17:05:02 -1066.296324 0.0054 MDMin: 166 17:05:03 -1066.296323 0.0058 MDMin: 167 17:05:03 -1066.296323 0.0055 MDMin: 168 17:05:04 -1066.296322 0.0059 MDMin: 169 17:05:05 -1066.296322 0.0056 MDMin: 170 17:05:06 -1066.296321 0.0055 MDMin: 171 17:05:06 -1066.296320 0.0062 MDMin: 172 17:05:07 -1066.296320 0.0062 MDMin: 173 17:05:07 -1066.296319 0.0058 MDMin: 174 17:05:08 -1066.296318 0.0061 MDMin: 175 17:05:09 -1066.296318 0.0058 MDMin: 176 17:05:10 -1066.296317 0.0058 MDMin: 177 17:05:10 -1066.296316 0.0064 MDMin: 178 17:05:11 -1066.296316 0.0064 MDMin: 179 17:05:11 -1066.296314 0.0060 MDMin: 180 17:05:12 -1066.296314 0.0060 MDMin: 181 17:05:13 -1066.296313 0.0066 MDMin: 182 17:05:14 -1066.296312 0.0066 MDMin: 183 17:05:15 -1066.296311 0.0062 MDMin: 184 17:05:16 -1066.296311 0.0062 MDMin: 185 17:05:17 -1066.296309 0.0068 MDMin: 186 17:05:17 -1066.296309 0.0067 MDMin: 187 17:05:18 -1066.296308 0.0064 MDMin: 188 17:05:19 -1066.296308 0.0064 MDMin: 189 17:05:19 -1066.296306 0.0070 MDMin: 190 17:05:20 -1066.296306 0.0069 MDMin: 191 17:05:21 -1066.296305 0.0066 MDMin: 192 17:05:21 -1066.296304 0.0066 MDMin: 193 17:05:22 -1066.296303 0.0072 MDMin: 194 17:05:22 -1066.296303 0.0071 MDMin: 195 17:05:23 -1066.296301 0.0068 MDMin: 196 17:05:24 -1066.296301 0.0068 MDMin: 197 17:05:25 -1066.296300 0.0073 MDMin: 198 17:05:25 -1066.296299 0.0067 MDMin: 199 17:05:26 -1066.296299 0.0074 MDMin: 200 17:05:27 -1066.296298 0.0068 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1066.295987 Iterations: 16 Function evaluations: 32 Formation Energy: 1.437877715627792 Migration Energy: 0.4761213094427603 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:05:29 -1846.676706 0.8345 MDMin: 1 17:05:30 -1846.791245 0.6127 MDMin: 2 17:05:30 -1846.974049 0.3255 MDMin: 3 17:05:31 -1847.058973 0.1249 MDMin: 4 17:05:31 -1847.073536 0.1044 MDMin: 5 17:05:32 -1847.076046 0.0710 MDMin: 6 17:05:32 -1847.078967 0.0352 MDMin: 7 17:05:33 -1847.079943 0.0294 MDMin: 8 17:05:34 -1847.080616 0.0223 MDMin: 9 17:05:35 -1847.080915 0.0213 MDMin: 10 17:05:35 -1847.081020 0.0168 MDMin: 11 17:05:36 -1847.081163 0.0133 MDMin: 12 17:05:36 -1847.081290 0.0107 MDMin: 13 17:05:37 -1847.081352 0.0152 MDMin: 14 17:05:38 -1847.081368 0.0080 MDMin: 15 17:05:39 -1847.081401 0.0069 MDMin: 16 17:05:40 -1847.081429 0.0100 MDMin: 17 17:05:41 -1847.081441 0.0061 MDMin: 18 17:05:41 -1847.081450 0.0056 MDMin: 19 17:05:42 -1847.081460 0.0047 MDMin: 20 17:05:42 -1847.081470 0.0080 MDMin: 21 17:05:42 -1847.081474 0.0049 MDMin: 22 17:05:43 -1847.081475 0.0042 MDMin: 23 17:05:44 -1847.081479 0.0036 MDMin: 24 17:05:44 -1847.081481 0.0070 MDMin: 25 17:05:45 -1847.081483 0.0038 MDMin: 26 17:05:46 -1847.081483 0.0060 MDMin: 27 17:05:47 -1847.081483 0.0054 MDMin: 28 17:05:47 -1847.081483 0.0047 MDMin: 29 17:05:48 -1847.081483 0.0043 MDMin: 30 17:05:49 -1847.081482 0.0053 MDMin: 31 17:05:50 -1847.081482 0.0050 MDMin: 32 17:05:51 -1847.081481 0.0043 MDMin: 33 17:05:51 -1847.081480 0.0053 MDMin: 34 17:05:52 -1847.081479 0.0051 MDMin: 35 17:05:53 -1847.081478 0.0041 MDMin: 36 17:05:53 -1847.081478 0.0039 MDMin: 37 17:05:54 -1847.081477 0.0035 MDMin: 38 17:05:55 -1847.081476 0.0055 MDMin: 39 17:05:56 -1847.081476 0.0053 MDMin: 40 17:05:56 -1847.081475 0.0037 MDMin: 41 17:05:57 -1847.081474 0.0035 MDMin: 42 17:05:58 -1847.081473 0.0031 MDMin: 43 17:05:59 -1847.081471 0.0059 MDMin: 44 17:06:00 -1847.081471 0.0055 MDMin: 45 17:06:00 -1847.081470 0.0035 MDMin: 46 17:06:01 -1847.081470 0.0033 MDMin: 47 17:06:01 -1847.081469 0.0053 MDMin: 48 17:06:02 -1847.081468 0.0050 MDMin: 49 17:06:02 -1847.081467 0.0038 MDMin: 50 17:06:03 -1847.081467 0.0036 MDMin: 51 17:06:04 -1847.081466 0.0049 MDMin: 52 17:06:04 -1847.081466 0.0047 MDMin: 53 17:06:05 -1847.081464 0.0040 MDMin: 54 17:06:05 -1847.081464 0.0038 MDMin: 55 17:06:05 -1847.081463 0.0047 MDMin: 56 17:06:06 -1847.081463 0.0046 MDMin: 57 17:06:06 -1847.081462 0.0041 MDMin: 58 17:06:07 -1847.081461 0.0039 MDMin: 59 17:06:08 -1847.081460 0.0046 MDMin: 60 17:06:08 -1847.081460 0.0036 MDMin: 61 17:06:09 -1847.081459 0.0046 MDMin: 62 17:06:09 -1847.081459 0.0038 MDMin: 63 17:06:10 -1847.081459 0.0045 MDMin: 64 17:06:11 -1847.081458 0.0039 MDMin: 65 17:06:11 -1847.081458 0.0044 MDMin: 66 17:06:12 -1847.081457 0.0039 MDMin: 67 17:06:12 -1847.081457 0.0038 MDMin: 68 17:06:13 -1847.081456 0.0048 MDMin: 69 17:06:13 -1847.081455 0.0046 MDMin: 70 17:06:14 -1847.081454 0.0041 MDMin: 71 17:06:15 -1847.081454 0.0041 MDMin: 72 17:06:15 -1847.081454 0.0041 MDMin: 73 17:06:15 -1847.081453 0.0039 MDMin: 74 17:06:16 -1847.081452 0.0046 MDMin: 75 17:06:16 -1847.081452 0.0044 MDMin: 76 17:06:17 -1847.081451 0.0042 MDMin: 77 17:06:17 -1847.081450 0.0040 MDMin: 78 17:06:18 -1847.081450 0.0042 MDMin: 79 17:06:18 -1847.081449 0.0040 MDMin: 80 17:06:19 -1847.081449 0.0042 MDMin: 81 17:06:20 -1847.081449 0.0041 MDMin: 82 17:06:20 -1847.081448 0.0042 MDMin: 83 17:06:21 -1847.081448 0.0041 MDMin: 84 17:06:21 -1847.081447 0.0041 MDMin: 85 17:06:22 -1847.081447 0.0041 MDMin: 86 17:06:22 -1847.081447 0.0041 MDMin: 87 17:06:23 -1847.081446 0.0041 MDMin: 88 17:06:24 -1847.081446 0.0041 MDMin: 89 17:06:25 -1847.081445 0.0041 MDMin: 90 17:06:25 -1847.081445 0.0041 MDMin: 91 17:06:26 -1847.081445 0.0041 MDMin: 92 17:06:27 -1847.081444 0.0041 MDMin: 93 17:06:27 -1847.081444 0.0041 MDMin: 94 17:06:28 -1847.081443 0.0041 MDMin: 95 17:06:28 -1847.081443 0.0041 MDMin: 96 17:06:29 -1847.081442 0.0041 MDMin: 97 17:06:30 -1847.081442 0.0041 MDMin: 98 17:06:31 -1847.081442 0.0041 MDMin: 99 17:06:31 -1847.081441 0.0041 MDMin: 100 17:06:32 -1847.081441 0.0041 MDMin: 101 17:06:32 -1847.081440 0.0041 MDMin: 102 17:06:33 -1847.081440 0.0041 MDMin: 103 17:06:33 -1847.081440 0.0041 MDMin: 104 17:06:34 -1847.081439 0.0041 MDMin: 105 17:06:35 -1847.081439 0.0041 MDMin: 106 17:06:35 -1847.081438 0.0041 MDMin: 107 17:06:36 -1847.081438 0.0041 MDMin: 108 17:06:36 -1847.081438 0.0041 MDMin: 109 17:06:37 -1847.081437 0.0041 MDMin: 110 17:06:37 -1847.081437 0.0041 MDMin: 111 17:06:38 -1847.081436 0.0041 MDMin: 112 17:06:38 -1847.081436 0.0039 MDMin: 113 17:06:39 -1847.081435 0.0047 MDMin: 114 17:06:40 -1847.081434 0.0044 MDMin: 115 17:06:40 -1847.081433 0.0042 MDMin: 116 17:06:41 -1847.081433 0.0040 MDMin: 117 17:06:41 -1847.081433 0.0042 MDMin: 118 17:06:42 -1847.081432 0.0040 MDMin: 119 17:06:42 -1847.081432 0.0042 MDMin: 120 17:06:43 -1847.081431 0.0041 MDMin: 121 17:06:43 -1847.081431 0.0041 MDMin: 122 17:06:44 -1847.081431 0.0041 MDMin: 123 17:06:44 -1847.081430 0.0041 MDMin: 124 17:06:45 -1847.081430 0.0041 MDMin: 125 17:06:45 -1847.081429 0.0041 MDMin: 126 17:06:46 -1847.081429 0.0041 MDMin: 127 17:06:47 -1847.081429 0.0041 MDMin: 128 17:06:48 -1847.081428 0.0041 MDMin: 129 17:06:48 -1847.081428 0.0041 MDMin: 130 17:06:49 -1847.081427 0.0041 MDMin: 131 17:06:50 -1847.081427 0.0041 MDMin: 132 17:06:50 -1847.081427 0.0041 MDMin: 133 17:06:50 -1847.081426 0.0041 MDMin: 134 17:06:51 -1847.081426 0.0041 MDMin: 135 17:06:52 -1847.081425 0.0041 MDMin: 136 17:06:53 -1847.081425 0.0041 MDMin: 137 17:06:53 -1847.081425 0.0041 MDMin: 138 17:06:54 -1847.081424 0.0039 MDMin: 139 17:06:54 -1847.081423 0.0047 MDMin: 140 17:06:55 -1847.081423 0.0044 MDMin: 141 17:06:56 -1847.081422 0.0042 MDMin: 142 17:06:56 -1847.081421 0.0040 MDMin: 143 17:06:57 -1847.081421 0.0042 MDMin: 144 17:06:57 -1847.081420 0.0040 MDMin: 145 17:06:58 -1847.081420 0.0042 MDMin: 146 17:06:59 -1847.081420 0.0041 MDMin: 147 17:06:59 -1847.081419 0.0041 MDMin: 148 17:07:00 -1847.081419 0.0041 MDMin: 149 17:07:00 -1847.081418 0.0041 MDMin: 150 17:07:01 -1847.081418 0.0041 MDMin: 151 17:07:01 -1847.081418 0.0041 MDMin: 152 17:07:02 -1847.081417 0.0041 MDMin: 153 17:07:02 -1847.081417 0.0041 MDMin: 154 17:07:03 -1847.081416 0.0041 MDMin: 155 17:07:04 -1847.081416 0.0041 MDMin: 156 17:07:05 -1847.081416 0.0041 MDMin: 157 17:07:05 -1847.081415 0.0041 MDMin: 158 17:07:06 -1847.081415 0.0039 MDMin: 159 17:07:06 -1847.081414 0.0047 MDMin: 160 17:07:07 -1847.081413 0.0045 MDMin: 161 17:07:08 -1847.081412 0.0042 MDMin: 162 17:07:08 -1847.081412 0.0040 MDMin: 163 17:07:09 -1847.081412 0.0042 MDMin: 164 17:07:10 -1847.081411 0.0040 MDMin: 165 17:07:10 -1847.081411 0.0042 MDMin: 166 17:07:11 -1847.081410 0.0041 MDMin: 167 17:07:12 -1847.081410 0.0041 MDMin: 168 17:07:12 -1847.081410 0.0041 MDMin: 169 17:07:13 -1847.081409 0.0041 MDMin: 170 17:07:14 -1847.081409 0.0041 MDMin: 171 17:07:14 -1847.081408 0.0041 MDMin: 172 17:07:15 -1847.081408 0.0041 MDMin: 173 17:07:16 -1847.081408 0.0041 MDMin: 174 17:07:16 -1847.081407 0.0041 MDMin: 175 17:07:16 -1847.081407 0.0041 MDMin: 176 17:07:17 -1847.081406 0.0041 MDMin: 177 17:07:18 -1847.081406 0.0041 MDMin: 178 17:07:18 -1847.081406 0.0041 MDMin: 179 17:07:19 -1847.081405 0.0041 MDMin: 180 17:07:19 -1847.081405 0.0039 MDMin: 181 17:07:20 -1847.081404 0.0047 MDMin: 182 17:07:20 -1847.081403 0.0045 MDMin: 183 17:07:21 -1847.081402 0.0042 MDMin: 184 17:07:21 -1847.081402 0.0040 MDMin: 185 17:07:21 -1847.081401 0.0042 MDMin: 186 17:07:22 -1847.081401 0.0040 MDMin: 187 17:07:22 -1847.081401 0.0042 MDMin: 188 17:07:22 -1847.081400 0.0040 MDMin: 189 17:07:23 -1847.081400 0.0041 MDMin: 190 17:07:24 -1847.081400 0.0041 MDMin: 191 17:07:24 -1847.081399 0.0041 MDMin: 192 17:07:24 -1847.081399 0.0041 MDMin: 193 17:07:25 -1847.081398 0.0041 MDMin: 194 17:07:26 -1847.081398 0.0041 MDMin: 195 17:07:26 -1847.081398 0.0041 MDMin: 196 17:07:26 -1847.081397 0.0041 MDMin: 197 17:07:27 -1847.081397 0.0041 MDMin: 198 17:07:27 -1847.081396 0.0041 MDMin: 199 17:07:28 -1847.081396 0.0041 MDMin: 200 17:07:28 -1847.081396 0.0041 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1847.081095 Iterations: 16 Function evaluations: 32 Formation Energy: 1.4355859315073758 Migration Energy: 0.4732959195350759 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 17:07:30 -2936.337679 0.8349 MDMin: 1 17:07:31 -2936.452323 0.6129 MDMin: 2 17:07:32 -2936.635253 0.3257 MDMin: 3 17:07:32 -2936.720207 0.1251 MDMin: 4 17:07:32 -2936.734840 0.1043 MDMin: 5 17:07:33 -2936.737381 0.0709 MDMin: 6 17:07:33 -2936.740332 0.0353 MDMin: 7 17:07:34 -2936.741345 0.0295 MDMin: 8 17:07:34 -2936.742078 0.0225 MDMin: 9 17:07:35 -2936.742425 0.0233 MDMin: 10 17:07:36 -2936.742548 0.0167 MDMin: 11 17:07:36 -2936.742709 0.0133 MDMin: 12 17:07:37 -2936.742854 0.0107 MDMin: 13 17:07:37 -2936.742928 0.0154 MDMin: 14 17:07:37 -2936.742948 0.0081 MDMin: 15 17:07:38 -2936.742990 0.0070 MDMin: 16 17:07:38 -2936.743030 0.0102 MDMin: 17 17:07:39 -2936.743050 0.0090 MDMin: 18 17:07:39 -2936.743059 0.0058 MDMin: 19 17:07:40 -2936.743074 0.0049 MDMin: 20 17:07:41 -2936.743091 0.0038 MDMin: 21 17:07:41 -2936.743103 0.0085 MDMin: 22 17:07:42 -2936.743106 0.0034 MDMin: 23 17:07:43 -2936.743109 0.0071 MDMin: 24 17:07:44 -2936.743111 0.0039 MDMin: 25 17:07:44 -2936.743114 0.0033 MDMin: 26 17:07:45 -2936.743117 0.0068 MDMin: 27 17:07:46 -2936.743118 0.0034 MDMin: 28 17:07:47 -2936.743119 0.0059 MDMin: 29 17:07:47 -2936.743119 0.0037 MDMin: 30 17:07:48 -2936.743119 0.0056 MDMin: 31 17:07:48 -2936.743119 0.0038 MDMin: 32 17:07:48 -2936.743119 0.0053 MDMin: 33 17:07:49 -2936.743119 0.0038 MDMin: 34 17:07:49 -2936.743119 0.0051 MDMin: 35 17:07:50 -2936.743119 0.0039 MDMin: 36 17:07:50 -2936.743119 0.0050 MDMin: 37 17:07:50 -2936.743119 0.0039 MDMin: 38 17:07:51 -2936.743118 0.0049 MDMin: 39 17:07:51 -2936.743118 0.0040 MDMin: 40 17:07:51 -2936.743118 0.0048 MDMin: 41 17:07:52 -2936.743117 0.0044 MDMin: 42 17:07:52 -2936.743116 0.0046 MDMin: 43 17:07:53 -2936.743116 0.0044 MDMin: 44 17:07:53 -2936.743116 0.0045 MDMin: 45 17:07:54 -2936.743115 0.0040 MDMin: 46 17:07:54 -2936.743115 0.0046 MDMin: 47 17:07:55 -2936.743115 0.0043 MDMin: 48 17:07:55 -2936.743114 0.0046 MDMin: 49 17:07:55 -2936.743113 0.0044 MDMin: 50 17:07:56 -2936.743113 0.0044 MDMin: 51 17:07:56 -2936.743112 0.0040 MDMin: 52 17:07:56 -2936.743112 0.0045 MDMin: 53 17:07:57 -2936.743112 0.0040 MDMin: 54 17:07:57 -2936.743111 0.0045 MDMin: 55 17:07:57 -2936.743111 0.0040 MDMin: 56 17:07:58 -2936.743110 0.0044 MDMin: 57 17:07:58 -2936.743110 0.0041 MDMin: 58 17:07:58 -2936.743110 0.0039 MDMin: 59 17:07:59 -2936.743109 0.0048 MDMin: 60 17:07:59 -2936.743108 0.0046 MDMin: 61 17:08:00 -2936.743107 0.0041 MDMin: 62 17:08:00 -2936.743107 0.0040 MDMin: 63 17:08:00 -2936.743106 0.0047 MDMin: 64 17:08:01 -2936.743106 0.0045 MDMin: 65 17:08:01 -2936.743105 0.0042 MDMin: 66 17:08:02 -2936.743104 0.0041 MDMin: 67 17:08:02 -2936.743103 0.0046 MDMin: 68 17:08:03 -2936.743103 0.0044 MDMin: 69 17:08:03 -2936.743102 0.0043 MDMin: 70 17:08:04 -2936.743102 0.0041 MDMin: 71 17:08:04 -2936.743101 0.0046 MDMin: 72 17:08:05 -2936.743100 0.0038 MDMin: 73 17:08:05 -2936.743100 0.0046 MDMin: 74 17:08:05 -2936.743099 0.0038 MDMin: 75 17:08:06 -2936.743099 0.0037 MDMin: 76 17:08:06 -2936.743098 0.0049 MDMin: 77 17:08:06 -2936.743098 0.0047 MDMin: 78 17:08:07 -2936.743097 0.0040 MDMin: 79 17:08:07 -2936.743096 0.0039 MDMin: 80 17:08:07 -2936.743095 0.0048 MDMin: 81 17:08:08 -2936.743095 0.0046 MDMin: 82 17:08:08 -2936.743094 0.0042 MDMin: 83 17:08:08 -2936.743093 0.0040 MDMin: 84 17:08:09 -2936.743092 0.0035 MDMin: 85 17:08:09 -2936.743090 0.0056 MDMin: 86 17:08:09 -2936.743090 0.0053 MDMin: 87 17:08:10 -2936.743089 0.0045 MDMin: 88 17:08:10 -2936.743087 0.0048 MDMin: 89 17:08:10 -2936.743087 0.0045 MDMin: 90 17:08:11 -2936.743086 0.0039 MDMin: 91 17:08:11 -2936.743084 0.0052 MDMin: 92 17:08:11 -2936.743083 0.0032 MDMin: 93 17:08:11 -2936.743083 0.0051 MDMin: 94 17:08:12 -2936.743082 0.0034 MDMin: 95 17:08:12 -2936.743082 0.0033 MDMin: 96 17:08:13 -2936.743081 0.0054 MDMin: 97 17:08:13 -2936.743081 0.0051 MDMin: 98 17:08:14 -2936.743080 0.0038 MDMin: 99 17:08:14 -2936.743079 0.0036 MDMin: 100 17:08:14 -2936.743078 0.0050 MDMin: 101 17:08:15 -2936.743078 0.0048 MDMin: 102 17:08:15 -2936.743077 0.0040 MDMin: 103 17:08:15 -2936.743076 0.0038 MDMin: 104 17:08:16 -2936.743075 0.0048 MDMin: 105 17:08:16 -2936.743075 0.0035 MDMin: 106 17:08:16 -2936.743075 0.0047 MDMin: 107 17:08:17 -2936.743074 0.0037 MDMin: 108 17:08:17 -2936.743074 0.0035 MDMin: 109 17:08:18 -2936.743073 0.0052 MDMin: 110 17:08:18 -2936.743072 0.0049 MDMin: 111 17:08:18 -2936.743071 0.0039 MDMin: 112 17:08:19 -2936.743071 0.0038 MDMin: 113 17:08:19 -2936.743070 0.0049 MDMin: 114 17:08:19 -2936.743069 0.0046 MDMin: 115 17:08:19 -2936.743068 0.0041 MDMin: 116 17:08:20 -2936.743068 0.0039 MDMin: 117 17:08:20 -2936.743067 0.0047 MDMin: 118 17:08:20 -2936.743067 0.0036 MDMin: 119 17:08:20 -2936.743066 0.0047 MDMin: 120 17:08:20 -2936.743066 0.0037 MDMin: 121 17:08:21 -2936.743065 0.0036 MDMin: 122 17:08:21 -2936.743064 0.0051 MDMin: 123 17:08:21 -2936.743064 0.0048 MDMin: 124 17:08:21 -2936.743063 0.0040 MDMin: 125 17:08:22 -2936.743063 0.0038 MDMin: 126 17:08:22 -2936.743061 0.0049 MDMin: 127 17:08:22 -2936.743061 0.0046 MDMin: 128 17:08:22 -2936.743060 0.0041 MDMin: 129 17:08:23 -2936.743060 0.0039 MDMin: 130 17:08:23 -2936.743059 0.0047 MDMin: 131 17:08:23 -2936.743058 0.0036 MDMin: 132 17:08:23 -2936.743058 0.0047 MDMin: 133 17:08:23 -2936.743057 0.0037 MDMin: 134 17:08:24 -2936.743057 0.0036 MDMin: 135 17:08:24 -2936.743056 0.0051 MDMin: 136 17:08:24 -2936.743056 0.0048 MDMin: 137 17:08:24 -2936.743055 0.0040 MDMin: 138 17:08:24 -2936.743054 0.0038 MDMin: 139 17:08:25 -2936.743053 0.0049 MDMin: 140 17:08:25 -2936.743053 0.0046 MDMin: 141 17:08:25 -2936.743052 0.0041 MDMin: 142 17:08:25 -2936.743051 0.0039 MDMin: 143 17:08:25 -2936.743050 0.0047 MDMin: 144 17:08:26 -2936.743050 0.0036 MDMin: 145 17:08:26 -2936.743050 0.0046 MDMin: 146 17:08:26 -2936.743049 0.0037 MDMin: 147 17:08:26 -2936.743049 0.0045 MDMin: 148 17:08:26 -2936.743049 0.0038 MDMin: 149 17:08:26 -2936.743048 0.0045 MDMin: 150 17:08:27 -2936.743048 0.0039 MDMin: 151 17:08:27 -2936.743047 0.0037 MDMin: 152 17:08:27 -2936.743046 0.0049 MDMin: 153 17:08:27 -2936.743046 0.0047 MDMin: 154 17:08:27 -2936.743045 0.0041 MDMin: 155 17:08:28 -2936.743045 0.0039 MDMin: 156 17:08:28 -2936.743044 0.0048 MDMin: 157 17:08:28 -2936.743043 0.0045 MDMin: 158 17:08:28 -2936.743042 0.0042 MDMin: 159 17:08:28 -2936.743042 0.0040 MDMin: 160 17:08:28 -2936.743041 0.0046 MDMin: 161 17:08:29 -2936.743041 0.0045 MDMin: 162 17:08:29 -2936.743039 0.0043 MDMin: 163 17:08:29 -2936.743039 0.0041 MDMin: 164 17:08:29 -2936.743038 0.0046 MDMin: 165 17:08:29 -2936.743038 0.0044 MDMin: 166 17:08:29 -2936.743037 0.0043 MDMin: 167 17:08:30 -2936.743036 0.0041 MDMin: 168 17:08:30 -2936.743035 0.0046 MDMin: 169 17:08:30 -2936.743035 0.0038 MDMin: 170 17:08:30 -2936.743035 0.0045 MDMin: 171 17:08:30 -2936.743034 0.0038 MDMin: 172 17:08:31 -2936.743034 0.0045 MDMin: 173 17:08:31 -2936.743034 0.0039 MDMin: 174 17:08:31 -2936.743033 0.0044 MDMin: 175 17:08:31 -2936.743033 0.0039 MDMin: 176 17:08:31 -2936.743032 0.0043 MDMin: 177 17:08:31 -2936.743032 0.0040 MDMin: 178 17:08:32 -2936.743032 0.0038 MDMin: 179 17:08:32 -2936.743031 0.0048 MDMin: 180 17:08:32 -2936.743030 0.0046 MDMin: 181 17:08:32 -2936.743029 0.0042 MDMin: 182 17:08:32 -2936.743029 0.0042 MDMin: 183 17:08:33 -2936.743029 0.0042 MDMin: 184 17:08:33 -2936.743028 0.0042 MDMin: 185 17:08:33 -2936.743028 0.0042 MDMin: 186 17:08:33 -2936.743028 0.0042 MDMin: 187 17:08:33 -2936.743027 0.0041 MDMin: 188 17:08:34 -2936.743027 0.0042 MDMin: 189 17:08:34 -2936.743026 0.0041 MDMin: 190 17:08:34 -2936.743026 0.0043 MDMin: 191 17:08:34 -2936.743026 0.0040 MDMin: 192 17:08:34 -2936.743025 0.0043 MDMin: 193 17:08:35 -2936.743025 0.0040 MDMin: 194 17:08:35 -2936.743025 0.0043 MDMin: 195 17:08:35 -2936.743024 0.0040 MDMin: 196 17:08:35 -2936.743024 0.0043 MDMin: 197 17:08:35 -2936.743024 0.0041 MDMin: 198 17:08:35 -2936.743022 0.0047 MDMin: 199 17:08:36 -2936.743022 0.0044 MDMin: 200 17:08:36 -2936.743021 0.0044 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2936.742762 Iterations: 16 Function evaluations: 32 Formation Energy: 1.4347490417908375 Migration Energy: 0.4724522441283625 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.4761213094427603, 1.437877715627792] [6, 0.4732959195350759, 1.4355859315073758] [7, 0.4724522441283625, 1.4347490417908375] [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: [0.4761213094427603, 0.4732959195350759] Fitting Results: (array([0.46941489, 0.8383025 ]), 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: [0.4732959195350759, 0.4724522441283625] Fitting Results: (array([0.47101733, 0.49217499]), 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: [0.4761213094427603, 0.4732959195350759, 0.4724522441283625] Fitting Results: (array([0.47013326, 0.73783415]), array([9.95976251e-08]), 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: [1.437877715627792, 1.4355859315073758] Fitting Results: (array([1.43243788, 0.6799799 ]), 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: [1.4355859315073758, 1.4347490417908375] Fitting Results: (array([1.43332567, 0.48821642]), 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: [1.437877715627792, 1.4355859315073758, 1.4347490417908375] Fitting Results: (array([1.43283587, 0.62431787]), array([3.0570924e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.47101733162560583, 0.000884071243700324] Vacancy Formation Energy: [1.4333256703044415, 0.0004897980545301994] 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" 0.47101733162560583 "source-unit" "eV" "source-std-uncert-value" 0.000884071243700324 } "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" 2.851000025868416 "source-unit" "angstrom" } "host-b" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "host-c" { "source-value" 2.851000025868416 "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" [ "Fe" ] } } { "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" 1.4333256703044415 "source-unit" "eV" "source-std-uncert-value" 0.0004897980545301994 } "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" 2.851000025868416 "source-unit" "angstrom" } "host-b" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "host-c" { "source-value" 2.851000025868416 "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" [ "Fe" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.57999989168872 "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" 2.851000025868416 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.851000025868416 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.851000025868416 "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" [ "Fe" ] } } ]