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: Mo Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Mo__MO_666830945336_001 bcc [3.14096282423] 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 22:50:57 -1674.253744 3.3466 MDMin: 1 22:50:57 -1675.183922 0.9980 MDMin: 2 22:50:58 -1675.625781 0.4288 MDMin: 3 22:50:58 -1675.741033 0.3773 MDMin: 4 22:50:58 -1675.799747 0.4089 MDMin: 5 22:50:59 -1675.837116 0.2910 MDMin: 6 22:50:59 -1675.864705 0.3216 MDMin: 7 22:50:59 -1675.887296 0.1962 MDMin: 8 22:51:00 -1675.902134 0.2122 MDMin: 9 22:51:00 -1675.911429 0.1689 MDMin: 10 22:51:00 -1675.920108 0.1736 MDMin: 11 22:51:01 -1675.928101 0.1091 MDMin: 12 22:51:01 -1675.932323 0.1224 MDMin: 13 22:51:01 -1675.934543 0.1130 MDMin: 14 22:51:02 -1675.938220 0.1046 MDMin: 15 22:51:02 -1675.941564 0.0670 MDMin: 16 22:51:02 -1675.942630 0.0797 MDMin: 17 22:51:03 -1675.942894 0.0829 MDMin: 18 22:51:03 -1675.944969 0.0673 MDMin: 19 22:51:04 -1675.946558 0.0452 MDMin: 20 22:51:04 -1675.946760 0.0533 MDMin: 21 22:51:04 -1675.946694 0.0594 MDMin: 22 22:51:05 -1675.947946 0.0414 MDMin: 23 22:51:05 -1675.948689 0.0375 MDMin: 24 22:51:05 -1675.948858 0.0388 MDMin: 25 22:51:06 -1675.948984 0.0511 MDMin: 26 22:51:06 -1675.949344 0.0396 MDMin: 27 22:51:06 -1675.949528 0.0346 MDMin: 28 22:51:07 -1675.949631 0.0347 MDMin: 29 22:51:07 -1675.949720 0.0390 MDMin: 30 22:51:07 -1675.949787 0.0365 MDMin: 31 22:51:08 -1675.949832 0.0310 MDMin: 32 22:51:08 -1675.949877 0.0297 MDMin: 33 22:51:08 -1675.949930 0.0319 MDMin: 34 22:51:09 -1675.949967 0.0337 MDMin: 35 22:51:09 -1675.949991 0.0276 MDMin: 36 22:51:09 -1675.950011 0.0262 MDMin: 37 22:51:10 -1675.950041 0.0254 MDMin: 38 22:51:10 -1675.950067 0.0297 MDMin: 39 22:51:11 -1675.950083 0.0249 MDMin: 40 22:51:11 -1675.950093 0.0228 MDMin: 41 22:51:12 -1675.950109 0.0212 MDMin: 42 22:51:12 -1675.950127 0.0239 MDMin: 43 22:51:12 -1675.950138 0.0238 MDMin: 44 22:51:13 -1675.950144 0.0196 MDMin: 45 22:51:13 -1675.950152 0.0183 MDMin: 46 22:51:13 -1675.950163 0.0183 MDMin: 47 22:51:14 -1675.950172 0.0227 MDMin: 48 22:51:14 -1675.950177 0.0170 MDMin: 49 22:51:15 -1675.950181 0.0156 MDMin: 50 22:51:15 -1675.950188 0.0153 MDMin: 51 22:51:15 -1675.950195 0.0179 MDMin: 52 22:51:16 -1675.950199 0.0181 MDMin: 53 22:51:16 -1675.950202 0.0132 MDMin: 54 22:51:16 -1675.950205 0.0128 MDMin: 55 22:51:17 -1675.950211 0.0127 MDMin: 56 22:51:17 -1675.950214 0.0166 MDMin: 57 22:51:18 -1675.950217 0.0116 MDMin: 58 22:51:18 -1675.950219 0.0115 MDMin: 59 22:51:18 -1675.950223 0.0110 MDMin: 60 22:51:19 -1675.950227 0.0149 MDMin: 61 22:51:19 -1675.950229 0.0123 MDMin: 62 22:51:19 -1675.950231 0.0103 MDMin: 63 22:51:20 -1675.950233 0.0100 MDMin: 64 22:51:20 -1675.950237 0.0097 MDMin: 65 22:51:20 -1675.950239 0.0116 MDMin: 66 22:51:21 -1675.950241 0.0093 MDMin: 67 22:51:21 -1675.950242 0.0091 MDMin: 68 22:51:22 -1675.950245 0.0088 MDMin: 69 22:51:22 -1675.950249 0.0109 MDMin: 70 22:51:22 -1675.950250 0.0094 MDMin: 71 22:51:23 -1675.950252 0.0083 MDMin: 72 22:51:23 -1675.950253 0.0080 MDMin: 73 22:51:24 -1675.950256 0.0080 MDMin: 74 22:51:24 -1675.950258 0.0090 MDMin: 75 22:51:25 -1675.950260 0.0076 MDMin: 76 22:51:25 -1675.950261 0.0074 MDMin: 77 22:51:25 -1675.950264 0.0073 MDMin: 78 22:51:26 -1675.950267 0.0085 MDMin: 79 22:51:26 -1675.950268 0.0081 MDMin: 80 22:51:26 -1675.950269 0.0067 MDMin: 81 22:51:27 -1675.950271 0.0067 MDMin: 82 22:51:27 -1675.950274 0.0065 MDMin: 83 22:51:28 -1675.950276 0.0077 MDMin: 84 22:51:28 -1675.950277 0.0062 MDMin: 85 22:51:28 -1675.950278 0.0062 MDMin: 86 22:51:29 -1675.950281 0.0060 MDMin: 87 22:51:29 -1675.950284 0.0073 MDMin: 88 22:51:29 -1675.950285 0.0065 MDMin: 89 22:51:30 -1675.950286 0.0057 MDMin: 90 22:51:30 -1675.950288 0.0056 MDMin: 91 22:51:30 -1675.950291 0.0055 MDMin: 92 22:51:31 -1675.950293 0.0062 MDMin: 93 22:51:31 -1675.950294 0.0053 MDMin: 94 22:51:31 -1675.950295 0.0052 MDMin: 95 22:51:31 -1675.950297 0.0051 MDMin: 96 22:51:32 -1675.950300 0.0059 MDMin: 97 22:51:32 -1675.950302 0.0054 MDMin: 98 22:51:32 -1675.950303 0.0048 MDMin: 99 22:51:33 -1675.950304 0.0047 MDMin: 100 22:51:33 -1675.950307 0.0047 MDMin: 101 22:51:34 -1675.950309 0.0053 MDMin: 102 22:51:34 -1675.950310 0.0045 MDMin: 103 22:51:34 -1675.950311 0.0044 MDMin: 104 22:51:34 -1675.950313 0.0043 MDMin: 105 22:51:35 -1675.950316 0.0051 MDMin: 106 22:51:35 -1675.950317 0.0042 MDMin: 107 22:51:35 -1675.950318 0.0041 MDMin: 108 22:51:36 -1675.950320 0.0041 MDMin: 109 22:51:36 -1675.950323 0.0041 MDMin: 110 22:51:36 -1675.950324 0.0043 MDMin: 111 22:51:37 -1675.950325 0.0040 MDMin: 112 22:51:37 -1675.950327 0.0040 MDMin: 113 22:51:37 -1675.950329 0.0040 MDMin: 114 22:51:38 -1675.950331 0.0042 MDMin: 115 22:51:38 -1675.950332 0.0040 MDMin: 116 22:51:38 -1675.950333 0.0040 MDMin: 117 22:51:39 -1675.950335 0.0041 MDMin: 118 22:51:39 -1675.950338 0.0040 MDMin: 119 22:51:39 -1675.950339 0.0042 MDMin: 120 22:51:40 -1675.950340 0.0041 MDMin: 121 22:51:40 -1675.950342 0.0041 MDMin: 122 22:51:40 -1675.950344 0.0041 MDMin: 123 22:51:41 -1675.950346 0.0042 MDMin: 124 22:51:41 -1675.950347 0.0041 MDMin: 125 22:51:41 -1675.950348 0.0042 MDMin: 126 22:51:42 -1675.950351 0.0041 MDMin: 127 22:51:42 -1675.950352 0.0043 MDMin: 128 22:51:42 -1675.950354 0.0041 MDMin: 129 22:51:42 -1675.950355 0.0042 MDMin: 130 22:51:43 -1675.950357 0.0042 MDMin: 131 22:51:43 -1675.950359 0.0043 MDMin: 132 22:51:43 -1675.950361 0.0041 MDMin: 133 22:51:44 -1675.950362 0.0042 MDMin: 134 22:51:44 -1675.950363 0.0042 MDMin: 135 22:51:45 -1675.950365 0.0042 MDMin: 136 22:51:45 -1675.950367 0.0041 MDMin: 137 22:51:45 -1675.950368 0.0042 MDMin: 138 22:51:46 -1675.950369 0.0042 MDMin: 139 22:51:46 -1675.950371 0.0042 MDMin: 140 22:51:46 -1675.950373 0.0041 MDMin: 141 22:51:47 -1675.950375 0.0042 MDMin: 142 22:51:47 -1675.950375 0.0041 MDMin: 143 22:51:47 -1675.950377 0.0042 MDMin: 144 22:51:48 -1675.950380 0.0041 MDMin: 145 22:51:48 -1675.950381 0.0042 MDMin: 146 22:51:48 -1675.950382 0.0041 MDMin: 147 22:51:49 -1675.950384 0.0041 MDMin: 148 22:51:49 -1675.950386 0.0040 MDMin: 149 22:51:49 -1675.950388 0.0041 MDMin: 150 22:51:50 -1675.950389 0.0040 MDMin: 151 22:51:50 -1675.950390 0.0041 MDMin: 152 22:51:50 -1675.950392 0.0040 MDMin: 153 22:51:51 -1675.950394 0.0041 MDMin: 154 22:51:51 -1675.950395 0.0040 MDMin: 155 22:51:51 -1675.950396 0.0040 MDMin: 156 22:51:52 -1675.950397 0.0040 MDMin: 157 22:51:52 -1675.950400 0.0040 MDMin: 158 22:51:52 -1675.950401 0.0039 MDMin: 159 22:51:53 -1675.950402 0.0040 MDMin: 160 22:51:53 -1675.950403 0.0039 MDMin: 161 22:51:54 -1675.950405 0.0039 MDMin: 162 22:51:54 -1675.950407 0.0038 MDMin: 163 22:51:54 -1675.950408 0.0039 MDMin: 164 22:51:55 -1675.950409 0.0038 MDMin: 165 22:51:55 -1675.950411 0.0039 MDMin: 166 22:51:56 -1675.950413 0.0037 MDMin: 167 22:51:56 -1675.950414 0.0038 MDMin: 168 22:51:56 -1675.950415 0.0038 MDMin: 169 22:51:57 -1675.950417 0.0038 MDMin: 170 22:51:57 -1675.950419 0.0037 MDMin: 171 22:51:57 -1675.950420 0.0038 MDMin: 172 22:51:58 -1675.950421 0.0037 MDMin: 173 22:51:58 -1675.950422 0.0037 MDMin: 174 22:51:58 -1675.950424 0.0036 MDMin: 175 22:51:59 -1675.950426 0.0036 MDMin: 176 22:51:59 -1675.950427 0.0036 MDMin: 177 22:51:59 -1675.950428 0.0036 MDMin: 178 22:52:00 -1675.950430 0.0036 MDMin: 179 22:52:00 -1675.950432 0.0036 MDMin: 180 22:52:01 -1675.950433 0.0035 MDMin: 181 22:52:01 -1675.950434 0.0035 MDMin: 182 22:52:01 -1675.950435 0.0035 MDMin: 183 22:52:02 -1675.950437 0.0035 MDMin: 184 22:52:02 -1675.950438 0.0034 MDMin: 185 22:52:02 -1675.950439 0.0035 MDMin: 186 22:52:03 -1675.950440 0.0034 MDMin: 187 22:52:03 -1675.950442 0.0034 MDMin: 188 22:52:04 -1675.950444 0.0033 MDMin: 189 22:52:04 -1675.950445 0.0034 MDMin: 190 22:52:04 -1675.950446 0.0033 MDMin: 191 22:52:05 -1675.950447 0.0034 MDMin: 192 22:52:05 -1675.950449 0.0033 MDMin: 193 22:52:05 -1675.950451 0.0033 MDMin: 194 22:52:06 -1675.950451 0.0033 MDMin: 195 22:52:06 -1675.950453 0.0033 MDMin: 196 22:52:06 -1675.950455 0.0032 MDMin: 197 22:52:07 -1675.950456 0.0033 MDMin: 198 22:52:07 -1675.950457 0.0032 MDMin: 199 22:52:07 -1675.950458 0.0032 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1675.946433 Iterations: 15 Function evaluations: 30 Formation Energy: 4.90126295028 Migration Energy: 0.849104857287 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:52:16 -2903.526083 3.3779 MDMin: 1 22:52:16 -2904.468293 0.9996 MDMin: 2 22:52:17 -2904.908992 0.4421 MDMin: 3 22:52:18 -2905.026117 0.3847 MDMin: 4 22:52:18 -2905.084185 0.4054 MDMin: 5 22:52:19 -2905.121922 0.2808 MDMin: 6 22:52:19 -2905.149031 0.3219 MDMin: 7 22:52:20 -2905.172228 0.2008 MDMin: 8 22:52:21 -2905.188965 0.2066 MDMin: 9 22:52:21 -2905.199491 0.1594 MDMin: 10 22:52:21 -2905.208221 0.1751 MDMin: 11 22:52:22 -2905.217436 0.1099 MDMin: 12 22:52:23 -2905.223369 0.1132 MDMin: 13 22:52:23 -2905.226386 0.0996 MDMin: 14 22:52:24 -2905.229782 0.1055 MDMin: 15 22:52:24 -2905.234254 0.0731 MDMin: 16 22:52:25 -2905.236483 0.0687 MDMin: 17 22:52:26 -2905.237068 0.0723 MDMin: 18 22:52:26 -2905.238649 0.0707 MDMin: 19 22:52:27 -2905.241146 0.0489 MDMin: 20 22:52:27 -2905.241985 0.0473 MDMin: 21 22:52:28 -2905.241928 0.0526 MDMin: 22 22:52:28 -2905.242865 0.0498 MDMin: 23 22:52:29 -2905.244228 0.0337 MDMin: 24 22:52:29 -2905.244616 0.0321 MDMin: 25 22:52:30 -2905.244721 0.0389 MDMin: 26 22:52:30 -2905.245157 0.0340 MDMin: 27 22:52:31 -2905.245570 0.0264 MDMin: 28 22:52:31 -2905.245729 0.0255 MDMin: 29 22:52:32 -2905.245852 0.0270 MDMin: 30 22:52:33 -2905.245952 0.0297 MDMin: 31 22:52:33 -2905.246028 0.0219 MDMin: 32 22:52:34 -2905.246081 0.0200 MDMin: 33 22:52:34 -2905.246142 0.0197 MDMin: 34 22:52:35 -2905.246193 0.0274 MDMin: 35 22:52:35 -2905.246225 0.0220 MDMin: 36 22:52:35 -2905.246248 0.0172 MDMin: 37 22:52:36 -2905.246275 0.0162 MDMin: 38 22:52:36 -2905.246304 0.0226 MDMin: 39 22:52:37 -2905.246323 0.0229 MDMin: 40 22:52:38 -2905.246334 0.0158 MDMin: 41 22:52:38 -2905.246346 0.0147 MDMin: 42 22:52:39 -2905.246361 0.0150 MDMin: 43 22:52:39 -2905.246374 0.0207 MDMin: 44 22:52:40 -2905.246381 0.0158 MDMin: 45 22:52:40 -2905.246386 0.0132 MDMin: 46 22:52:41 -2905.246393 0.0134 MDMin: 47 22:52:41 -2905.246402 0.0172 MDMin: 48 22:52:42 -2905.246407 0.0177 MDMin: 49 22:52:42 -2905.246410 0.0118 MDMin: 50 22:52:43 -2905.246413 0.0117 MDMin: 51 22:52:43 -2905.246419 0.0115 MDMin: 52 22:52:44 -2905.246423 0.0172 MDMin: 53 22:52:44 -2905.246425 0.0114 MDMin: 54 22:52:45 -2905.246427 0.0110 MDMin: 55 22:52:46 -2905.246430 0.0107 MDMin: 56 22:52:46 -2905.246434 0.0140 MDMin: 57 22:52:46 -2905.246436 0.0135 MDMin: 58 22:52:47 -2905.246438 0.0102 MDMin: 59 22:52:47 -2905.246440 0.0100 MDMin: 60 22:52:48 -2905.246443 0.0098 MDMin: 61 22:52:48 -2905.246445 0.0128 MDMin: 62 22:52:49 -2905.246446 0.0095 MDMin: 63 22:52:49 -2905.246448 0.0093 MDMin: 64 22:52:50 -2905.246450 0.0091 MDMin: 65 22:52:50 -2905.246453 0.0111 MDMin: 66 22:52:51 -2905.246455 0.0103 MDMin: 67 22:52:51 -2905.246456 0.0086 MDMin: 68 22:52:52 -2905.246458 0.0084 MDMin: 69 22:52:53 -2905.246460 0.0083 MDMin: 70 22:52:53 -2905.246462 0.0096 MDMin: 71 22:52:54 -2905.246464 0.0080 MDMin: 72 22:52:54 -2905.246465 0.0078 MDMin: 73 22:52:55 -2905.246467 0.0076 MDMin: 74 22:52:55 -2905.246470 0.0083 MDMin: 75 22:52:56 -2905.246471 0.0078 MDMin: 76 22:52:56 -2905.246472 0.0071 MDMin: 77 22:52:57 -2905.246474 0.0070 MDMin: 78 22:52:57 -2905.246476 0.0067 MDMin: 79 22:52:58 -2905.246478 0.0076 MDMin: 80 22:52:58 -2905.246480 0.0065 MDMin: 81 22:52:59 -2905.246481 0.0065 MDMin: 82 22:52:59 -2905.246483 0.0062 MDMin: 83 22:53:00 -2905.246486 0.0071 MDMin: 84 22:53:00 -2905.246487 0.0064 MDMin: 85 22:53:01 -2905.246488 0.0059 MDMin: 86 22:53:01 -2905.246490 0.0057 MDMin: 87 22:53:02 -2905.246492 0.0056 MDMin: 88 22:53:02 -2905.246494 0.0062 MDMin: 89 22:53:03 -2905.246495 0.0054 MDMin: 90 22:53:03 -2905.246497 0.0052 MDMin: 91 22:53:04 -2905.246499 0.0051 MDMin: 92 22:53:04 -2905.246501 0.0058 MDMin: 93 22:53:05 -2905.246503 0.0055 MDMin: 94 22:53:05 -2905.246504 0.0047 MDMin: 95 22:53:06 -2905.246505 0.0047 MDMin: 96 22:53:07 -2905.246508 0.0045 MDMin: 97 22:53:07 -2905.246510 0.0053 MDMin: 98 22:53:08 -2905.246511 0.0043 MDMin: 99 22:53:09 -2905.246512 0.0043 MDMin: 100 22:53:09 -2905.246514 0.0041 MDMin: 101 22:53:10 -2905.246517 0.0049 MDMin: 102 22:53:10 -2905.246518 0.0045 MDMin: 103 22:53:11 -2905.246519 0.0039 MDMin: 104 22:53:11 -2905.246521 0.0038 MDMin: 105 22:53:12 -2905.246523 0.0037 MDMin: 106 22:53:12 -2905.246525 0.0043 MDMin: 107 22:53:13 -2905.246526 0.0035 MDMin: 108 22:53:13 -2905.246527 0.0034 MDMin: 109 22:53:14 -2905.246529 0.0034 MDMin: 110 22:53:14 -2905.246532 0.0040 MDMin: 111 22:53:15 -2905.246533 0.0038 MDMin: 112 22:53:15 -2905.246534 0.0034 MDMin: 113 22:53:16 -2905.246536 0.0033 MDMin: 114 22:53:17 -2905.246538 0.0034 MDMin: 115 22:53:17 -2905.246540 0.0036 MDMin: 116 22:53:18 -2905.246541 0.0033 MDMin: 117 22:53:18 -2905.246542 0.0034 MDMin: 118 22:53:19 -2905.246544 0.0033 MDMin: 119 22:53:19 -2905.246547 0.0034 MDMin: 120 22:53:20 -2905.246548 0.0033 MDMin: 121 22:53:20 -2905.246549 0.0034 MDMin: 122 22:53:21 -2905.246550 0.0034 MDMin: 123 22:53:21 -2905.246553 0.0034 MDMin: 124 22:53:22 -2905.246554 0.0033 MDMin: 125 22:53:22 -2905.246556 0.0034 MDMin: 126 22:53:23 -2905.246556 0.0034 MDMin: 127 22:53:23 -2905.246559 0.0034 MDMin: 128 22:53:24 -2905.246561 0.0033 MDMin: 129 22:53:24 -2905.246562 0.0034 MDMin: 130 22:53:25 -2905.246563 0.0034 MDMin: 131 22:53:25 -2905.246565 0.0034 MDMin: 132 22:53:26 -2905.246567 0.0033 MDMin: 133 22:53:26 -2905.246569 0.0034 MDMin: 134 22:53:27 -2905.246570 0.0033 MDMin: 135 22:53:27 -2905.246571 0.0034 MDMin: 136 22:53:28 -2905.246573 0.0033 MDMin: 137 22:53:29 -2905.246575 0.0034 MDMin: 138 22:53:29 -2905.246577 0.0033 MDMin: 139 22:53:30 -2905.246577 0.0033 MDMin: 140 22:53:30 -2905.246579 0.0033 MDMin: 141 22:53:31 -2905.246581 0.0033 MDMin: 142 22:53:31 -2905.246583 0.0032 MDMin: 143 22:53:32 -2905.246584 0.0033 MDMin: 144 22:53:32 -2905.246585 0.0033 MDMin: 145 22:53:33 -2905.246587 0.0033 MDMin: 146 22:53:33 -2905.246589 0.0032 MDMin: 147 22:53:34 -2905.246590 0.0033 MDMin: 148 22:53:34 -2905.246591 0.0032 MDMin: 149 22:53:35 -2905.246592 0.0032 MDMin: 150 22:53:35 -2905.246595 0.0031 MDMin: 151 22:53:36 -2905.246596 0.0032 MDMin: 152 22:53:36 -2905.246597 0.0031 MDMin: 153 22:53:37 -2905.246598 0.0031 MDMin: 154 22:53:38 -2905.246600 0.0031 MDMin: 155 22:53:38 -2905.246602 0.0031 MDMin: 156 22:53:39 -2905.246604 0.0030 MDMin: 157 22:53:39 -2905.246605 0.0031 MDMin: 158 22:53:40 -2905.246606 0.0030 MDMin: 159 22:53:41 -2905.246608 0.0030 MDMin: 160 22:53:41 -2905.246610 0.0030 MDMin: 161 22:53:41 -2905.246611 0.0030 MDMin: 162 22:53:42 -2905.246611 0.0030 MDMin: 163 22:53:43 -2905.246613 0.0030 MDMin: 164 22:53:43 -2905.246616 0.0029 MDMin: 165 22:53:44 -2905.246617 0.0029 MDMin: 166 22:53:44 -2905.246618 0.0029 MDMin: 167 22:53:45 -2905.246619 0.0029 MDMin: 168 22:53:45 -2905.246621 0.0028 MDMin: 169 22:53:46 -2905.246622 0.0029 MDMin: 170 22:53:46 -2905.246623 0.0028 MDMin: 171 22:53:47 -2905.246624 0.0028 MDMin: 172 22:53:47 -2905.246626 0.0028 MDMin: 173 22:53:48 -2905.246628 0.0028 MDMin: 174 22:53:48 -2905.246629 0.0027 MDMin: 175 22:53:49 -2905.246630 0.0027 MDMin: 176 22:53:49 -2905.246631 0.0027 MDMin: 177 22:53:50 -2905.246633 0.0027 MDMin: 178 22:53:50 -2905.246635 0.0026 MDMin: 179 22:53:51 -2905.246636 0.0027 MDMin: 180 22:53:51 -2905.246637 0.0026 MDMin: 181 22:53:52 -2905.246639 0.0026 MDMin: 182 22:53:52 -2905.246640 0.0026 MDMin: 183 22:53:52 -2905.246641 0.0026 MDMin: 184 22:53:53 -2905.246642 0.0026 MDMin: 185 22:53:53 -2905.246644 0.0026 MDMin: 186 22:53:54 -2905.246646 0.0025 MDMin: 187 22:53:54 -2905.246647 0.0026 MDMin: 188 22:53:55 -2905.246648 0.0025 MDMin: 189 22:53:55 -2905.246649 0.0025 MDMin: 190 22:53:56 -2905.246651 0.0025 MDMin: 191 22:53:56 -2905.246652 0.0025 MDMin: 192 22:53:57 -2905.246653 0.0024 MDMin: 193 22:53:57 -2905.246654 0.0024 MDMin: 194 22:53:58 -2905.246656 0.0024 MDMin: 195 22:53:58 -2905.246657 0.0024 MDMin: 196 22:53:59 -2905.246659 0.0024 MDMin: 197 22:53:59 -2905.246659 0.0024 MDMin: 198 22:54:00 -2905.246661 0.0023 MDMin: 199 22:54:00 -2905.246663 0.0024 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2905.242662 Iterations: 15 Function evaluations: 30 Formation Energy: 4.8187986786 Migration Energy: 0.827379657184 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:54:11 -4619.040728 3.3965 MDMin: 1 22:54:12 -4619.991114 1.0011 MDMin: 2 22:54:12 -4620.431091 0.4505 MDMin: 3 22:54:13 -4620.549663 0.3910 MDMin: 4 22:54:14 -4620.608427 0.4018 MDMin: 5 22:54:15 -4620.645395 0.2832 MDMin: 6 22:54:16 -4620.672071 0.3283 MDMin: 7 22:54:16 -4620.696155 0.2008 MDMin: 8 22:54:17 -4620.712984 0.2134 MDMin: 9 22:54:18 -4620.723225 0.1756 MDMin: 10 22:54:19 -4620.732465 0.1938 MDMin: 11 22:54:19 -4620.742761 0.1225 MDMin: 12 22:54:20 -4620.749024 0.1307 MDMin: 13 22:54:21 -4620.752028 0.1249 MDMin: 14 22:54:22 -4620.756059 0.1304 MDMin: 15 22:54:23 -4620.761536 0.0803 MDMin: 16 22:54:23 -4620.764060 0.0868 MDMin: 17 22:54:24 -4620.764552 0.0932 MDMin: 18 22:54:25 -4620.766758 0.0913 MDMin: 19 22:54:26 -4620.770021 0.0528 MDMin: 20 22:54:27 -4620.771027 0.0592 MDMin: 21 22:54:28 -4620.770858 0.0690 MDMin: 22 22:54:28 -4620.772282 0.0618 MDMin: 23 22:54:29 -4620.774148 0.0372 MDMin: 24 22:54:30 -4620.774642 0.0360 MDMin: 25 22:54:30 -4620.774737 0.0578 MDMin: 26 22:54:31 -4620.775478 0.0454 MDMin: 27 22:54:32 -4620.776139 0.0301 MDMin: 28 22:54:33 -4620.776409 0.0310 MDMin: 29 22:54:33 -4620.776635 0.0418 MDMin: 30 22:54:34 -4620.776835 0.0441 MDMin: 31 22:54:35 -4620.776981 0.0254 MDMin: 32 22:54:36 -4620.777097 0.0233 MDMin: 33 22:54:36 -4620.777239 0.0300 MDMin: 34 22:54:37 -4620.777345 0.0351 MDMin: 35 22:54:38 -4620.777413 0.0247 MDMin: 36 22:54:39 -4620.777466 0.0186 MDMin: 37 22:54:39 -4620.777547 0.0191 MDMin: 38 22:54:40 -4620.777622 0.0306 MDMin: 39 22:54:41 -4620.777666 0.0258 MDMin: 40 22:54:42 -4620.777695 0.0152 MDMin: 41 22:54:43 -4620.777733 0.0146 MDMin: 42 22:54:43 -4620.777782 0.0209 MDMin: 43 22:54:44 -4620.777814 0.0241 MDMin: 44 22:54:45 -4620.777833 0.0131 MDMin: 45 22:54:45 -4620.777850 0.0114 MDMin: 46 22:54:46 -4620.777880 0.0118 MDMin: 47 22:54:47 -4620.777907 0.0207 MDMin: 48 22:54:47 -4620.777921 0.0167 MDMin: 49 22:54:48 -4620.777931 0.0098 MDMin: 50 22:54:49 -4620.777944 0.0094 MDMin: 51 22:54:50 -4620.777962 0.0132 MDMin: 52 22:54:50 -4620.777974 0.0165 MDMin: 53 22:54:51 -4620.777981 0.0087 MDMin: 54 22:54:52 -4620.777987 0.0081 MDMin: 55 22:54:53 -4620.777999 0.0079 MDMin: 56 22:54:54 -4620.778010 0.0156 MDMin: 57 22:54:55 -4620.778016 0.0127 MDMin: 58 22:54:55 -4620.778021 0.0072 MDMin: 59 22:54:56 -4620.778027 0.0071 MDMin: 60 22:54:57 -4620.778035 0.0099 MDMin: 61 22:54:58 -4620.778040 0.0122 MDMin: 62 22:54:59 -4620.778044 0.0069 MDMin: 63 22:54:59 -4620.778047 0.0068 MDMin: 64 22:55:00 -4620.778053 0.0067 MDMin: 65 22:55:01 -4620.778059 0.0113 MDMin: 66 22:55:02 -4620.778062 0.0088 MDMin: 67 22:55:02 -4620.778064 0.0064 MDMin: 68 22:55:03 -4620.778068 0.0063 MDMin: 69 22:55:04 -4620.778073 0.0079 MDMin: 70 22:55:04 -4620.778076 0.0088 MDMin: 71 22:55:05 -4620.778078 0.0060 MDMin: 72 22:55:06 -4620.778080 0.0059 MDMin: 73 22:55:06 -4620.778084 0.0058 MDMin: 74 22:55:07 -4620.778088 0.0082 MDMin: 75 22:55:08 -4620.778090 0.0056 MDMin: 76 22:55:08 -4620.778091 0.0055 MDMin: 77 22:55:09 -4620.778095 0.0054 MDMin: 78 22:55:10 -4620.778098 0.0072 MDMin: 79 22:55:11 -4620.778101 0.0066 MDMin: 80 22:55:12 -4620.778102 0.0051 MDMin: 81 22:55:12 -4620.778104 0.0050 MDMin: 82 22:55:13 -4620.778107 0.0049 MDMin: 83 22:55:14 -4620.778110 0.0062 MDMin: 84 22:55:14 -4620.778112 0.0047 MDMin: 85 22:55:15 -4620.778113 0.0046 MDMin: 86 22:55:16 -4620.778116 0.0045 MDMin: 87 22:55:17 -4620.778119 0.0059 MDMin: 88 22:55:18 -4620.778121 0.0049 MDMin: 89 22:55:18 -4620.778122 0.0042 MDMin: 90 22:55:19 -4620.778124 0.0041 MDMin: 91 22:55:20 -4620.778127 0.0040 MDMin: 92 22:55:21 -4620.778129 0.0048 MDMin: 93 22:55:22 -4620.778131 0.0038 MDMin: 94 22:55:22 -4620.778132 0.0038 MDMin: 95 22:55:23 -4620.778135 0.0037 MDMin: 96 22:55:24 -4620.778137 0.0047 MDMin: 97 22:55:25 -4620.778139 0.0037 MDMin: 98 22:55:26 -4620.778140 0.0034 MDMin: 99 22:55:26 -4620.778142 0.0033 MDMin: 100 22:55:27 -4620.778145 0.0036 MDMin: 101 22:55:28 -4620.778147 0.0040 MDMin: 102 22:55:29 -4620.778148 0.0031 MDMin: 103 22:55:29 -4620.778150 0.0031 MDMin: 104 22:55:30 -4620.778152 0.0030 MDMin: 105 22:55:31 -4620.778155 0.0038 MDMin: 106 22:55:32 -4620.778156 0.0029 MDMin: 107 22:55:32 -4620.778157 0.0029 MDMin: 108 22:55:33 -4620.778160 0.0028 MDMin: 109 22:55:34 -4620.778162 0.0036 MDMin: 110 22:55:35 -4620.778164 0.0031 MDMin: 111 22:55:36 -4620.778165 0.0028 MDMin: 112 22:55:36 -4620.778167 0.0028 MDMin: 113 22:55:37 -4620.778169 0.0027 MDMin: 114 22:55:38 -4620.778171 0.0030 MDMin: 115 22:55:38 -4620.778173 0.0027 MDMin: 116 22:55:39 -4620.778174 0.0027 MDMin: 117 22:55:40 -4620.778176 0.0027 MDMin: 118 22:55:41 -4620.778179 0.0029 MDMin: 119 22:55:41 -4620.778180 0.0027 MDMin: 120 22:55:42 -4620.778181 0.0026 MDMin: 121 22:55:43 -4620.778183 0.0027 MDMin: 122 22:55:44 -4620.778186 0.0026 MDMin: 123 22:55:45 -4620.778188 0.0027 MDMin: 124 22:55:45 -4620.778189 0.0026 MDMin: 125 22:55:46 -4620.778190 0.0027 MDMin: 126 22:55:47 -4620.778193 0.0026 MDMin: 127 22:55:48 -4620.778195 0.0027 MDMin: 128 22:55:49 -4620.778196 0.0026 MDMin: 129 22:55:50 -4620.778197 0.0026 MDMin: 130 22:55:50 -4620.778199 0.0026 MDMin: 131 22:55:51 -4620.778202 0.0027 MDMin: 132 22:55:52 -4620.778203 0.0026 MDMin: 133 22:55:53 -4620.778204 0.0026 MDMin: 134 22:55:53 -4620.778206 0.0026 MDMin: 135 22:55:54 -4620.778209 0.0026 MDMin: 136 22:55:55 -4620.778210 0.0025 MDMin: 137 22:55:56 -4620.778211 0.0026 MDMin: 138 22:55:56 -4620.778213 0.0025 MDMin: 139 22:55:57 -4620.778215 0.0026 MDMin: 140 22:55:58 -4620.778217 0.0025 MDMin: 141 22:55:58 -4620.778218 0.0026 MDMin: 142 22:55:59 -4620.778219 0.0025 MDMin: 143 22:56:00 -4620.778222 0.0025 MDMin: 144 22:56:00 -4620.778224 0.0024 MDMin: 145 22:56:01 -4620.778225 0.0025 MDMin: 146 22:56:02 -4620.778226 0.0025 MDMin: 147 22:56:03 -4620.778228 0.0025 MDMin: 148 22:56:03 -4620.778230 0.0024 MDMin: 149 22:56:04 -4620.778232 0.0025 MDMin: 150 22:56:05 -4620.778233 0.0024 MDMin: 151 22:56:06 -4620.778234 0.0024 MDMin: 152 22:56:07 -4620.778237 0.0024 MDMin: 153 22:56:08 -4620.778239 0.0024 MDMin: 154 22:56:09 -4620.778240 0.0023 MDMin: 155 22:56:09 -4620.778241 0.0024 MDMin: 156 22:56:10 -4620.778243 0.0023 MDMin: 157 22:56:11 -4620.778245 0.0023 MDMin: 158 22:56:12 -4620.778247 0.0023 MDMin: 159 22:56:13 -4620.778248 0.0023 MDMin: 160 22:56:13 -4620.778249 0.0023 MDMin: 161 22:56:14 -4620.778252 0.0023 MDMin: 162 22:56:14 -4620.778253 0.0022 MDMin: 163 22:56:15 -4620.778254 0.0022 MDMin: 164 22:56:16 -4620.778256 0.0022 MDMin: 165 22:56:17 -4620.778258 0.0022 MDMin: 166 22:56:18 -4620.778260 0.0021 MDMin: 167 22:56:18 -4620.778261 0.0022 MDMin: 168 22:56:19 -4620.778262 0.0021 MDMin: 169 22:56:20 -4620.778264 0.0022 MDMin: 170 22:56:20 -4620.778266 0.0021 MDMin: 171 22:56:21 -4620.778268 0.0021 MDMin: 172 22:56:22 -4620.778269 0.0021 MDMin: 173 22:56:23 -4620.778270 0.0021 MDMin: 174 22:56:23 -4620.778272 0.0020 MDMin: 175 22:56:24 -4620.778274 0.0021 MDMin: 176 22:56:25 -4620.778275 0.0020 MDMin: 177 22:56:26 -4620.778276 0.0020 MDMin: 178 22:56:26 -4620.778278 0.0020 MDMin: 179 22:56:27 -4620.778280 0.0020 MDMin: 180 22:56:28 -4620.778281 0.0020 MDMin: 181 22:56:28 -4620.778282 0.0020 MDMin: 182 22:56:29 -4620.778284 0.0020 MDMin: 183 22:56:30 -4620.778286 0.0020 MDMin: 184 22:56:30 -4620.778287 0.0019 MDMin: 185 22:56:31 -4620.778288 0.0019 MDMin: 186 22:56:32 -4620.778290 0.0019 MDMin: 187 22:56:32 -4620.778292 0.0019 MDMin: 188 22:56:33 -4620.778293 0.0019 MDMin: 189 22:56:34 -4620.778294 0.0019 MDMin: 190 22:56:34 -4620.778295 0.0019 MDMin: 191 22:56:35 -4620.778297 0.0019 MDMin: 192 22:56:36 -4620.778299 0.0018 MDMin: 193 22:56:36 -4620.778301 0.0018 MDMin: 194 22:56:37 -4620.778302 0.0018 MDMin: 195 22:56:38 -4620.778303 0.0018 MDMin: 196 22:56:38 -4620.778305 0.0018 MDMin: 197 22:56:39 -4620.778307 0.0018 MDMin: 198 22:56:40 -4620.778308 0.0018 MDMin: 199 22:56:40 -4620.778309 0.0018 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4620.774294 Iterations: 15 Function evaluations: 30 Formation Energy: 4.76706859907 Migration Energy: 0.81329088247 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8491048572866475, 4.901262950276532] [6, 0.827379657183883, 4.818798678596522] [7, 0.813290882470028, 4.767068599071536] [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: [0.8491048572866475, 0.827379657183883] Fitting Results: (array([0.79753735, 6.44593849]), 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: [0.827379657183883, 0.813290882470028] Fitting Results: (array([0.78932887, 8.21896961]), 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: [0.8491048572866475, 0.827379657183883, 0.813290882470028] Fitting Results: (array([0.79385751, 6.96058558]), array([2.6134215e-06]), 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: [4.901262950276532, 4.818798678596522] Fitting Results: (array([ 4.70552358, 24.46742127]), 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: [4.818798678596522, 4.767068599071536] Fitting Results: (array([ 4.67908673, 30.17778057]), 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: [4.901262950276532, 4.818798678596522, 4.767068599071536] Fitting Results: (array([ 4.69367201, 26.12493296]), array([2.7108383e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7893288719330778, 0.004528655609769366] Vacancy Formation Energy: [4.679086731532977, 0.014585276469809448] FIRE Uncertainty: 9.2006084742e-06 [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" 0.7893288719330778 "source-unit" "eV" "source-std-uncert-value" 0.004528655609769366 } "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" 3.14096282423 "source-unit" "angstrom" } "host-b" { "source-value" 3.14096282423 "source-unit" "angstrom" } "host-c" { "source-value" 3.14096282423 "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" [ "Mo" ] } } { "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" 4.679086731532977 "source-unit" "eV" "source-std-uncert-value" 0.014585276469809448 } "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" 3.14096282423 "source-unit" "angstrom" } "host-b" { "source-value" 3.14096282423 "source-unit" "angstrom" } "host-c" { "source-value" 3.14096282423 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.5076048278874 "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" 3.14096282423 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.14096282423 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.14096282423 "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" [ "Mo" ] } } ]