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 model_Fe_PF_DudarevDerlet__MO_135034229282_001 bcc [2.86649985611] 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 22:49:15 -1071.530203 0.7456 MDMin: 1 22:49:15 -1071.636923 0.6004 MDMin: 2 22:49:15 -1071.794480 0.3683 MDMin: 3 22:49:16 -1071.850282 0.1256 MDMin: 4 22:49:16 -1071.858509 0.1392 MDMin: 5 22:49:16 -1071.860650 0.0895 MDMin: 6 22:49:16 -1071.862757 0.0762 MDMin: 7 22:49:16 -1071.863057 0.0558 MDMin: 8 22:49:16 -1071.863686 0.0431 MDMin: 9 22:49:16 -1071.864212 0.0377 MDMin: 10 22:49:16 -1071.864516 0.0342 MDMin: 11 22:49:16 -1071.864633 0.0294 MDMin: 12 22:49:16 -1071.864777 0.0265 MDMin: 13 22:49:16 -1071.864907 0.0235 MDMin: 14 22:49:17 -1071.864975 0.0217 MDMin: 15 22:49:17 -1071.865013 0.0206 MDMin: 16 22:49:17 -1071.865061 0.0190 MDMin: 17 22:49:17 -1071.865106 0.0173 MDMin: 18 22:49:17 -1071.865129 0.0162 MDMin: 19 22:49:17 -1071.865143 0.0156 MDMin: 20 22:49:17 -1071.865162 0.0162 MDMin: 21 22:49:17 -1071.865180 0.0170 MDMin: 22 22:49:17 -1071.865189 0.0177 MDMin: 23 22:49:17 -1071.865193 0.0182 MDMin: 24 22:49:17 -1071.865198 0.0192 MDMin: 25 22:49:18 -1071.865203 0.0208 MDMin: 26 22:49:18 -1071.865205 0.0229 MDMin: 27 22:49:18 -1071.865205 0.0241 MDMin: 28 22:49:18 -1071.865204 0.0256 MDMin: 29 22:49:18 -1071.865203 0.0283 MDMin: 30 22:49:18 -1071.865200 0.0322 MDMin: 31 22:49:18 -1071.865197 0.0358 MDMin: 32 22:49:18 -1071.865195 0.0385 MDMin: 33 22:49:18 -1071.865193 0.0425 MDMin: 34 22:49:18 -1071.865189 0.0483 MDMin: 35 22:49:18 -1071.865184 0.0551 MDMin: 36 22:49:19 -1071.865181 0.0604 MDMin: 37 22:49:19 -1071.865178 0.0653 MDMin: 38 22:49:19 -1071.865174 0.0719 MDMin: 39 22:49:19 -1071.865170 0.0800 MDMin: 40 22:49:19 -1071.865165 0.0868 MDMin: 41 22:49:19 -1071.865162 0.0914 MDMin: 42 22:49:19 -1071.865158 0.0958 MDMin: 43 22:49:19 -1071.865154 0.1001 MDMin: 44 22:49:20 -1071.865149 0.1027 MDMin: 45 22:49:20 -1071.865146 0.1033 MDMin: 46 22:49:20 -1071.865142 0.1027 MDMin: 47 22:49:20 -1071.865138 0.1007 MDMin: 48 22:49:20 -1071.865133 0.0967 MDMin: 49 22:49:20 -1071.865129 0.0922 MDMin: 50 22:49:20 -1071.865126 0.0882 MDMin: 51 22:49:20 -1071.865122 0.0829 MDMin: 52 22:49:21 -1071.865117 0.0760 MDMin: 53 22:49:21 -1071.865113 0.0695 MDMin: 54 22:49:21 -1071.865110 0.0650 MDMin: 55 22:49:21 -1071.865106 0.0601 MDMin: 56 22:49:21 -1071.865101 0.0542 MDMin: 57 22:49:21 -1071.865097 0.0486 MDMin: 58 22:49:21 -1071.865093 0.0450 MDMin: 59 22:49:21 -1071.865090 0.0416 MDMin: 60 22:49:21 -1071.865086 0.0375 MDMin: 61 22:49:21 -1071.865081 0.0332 MDMin: 62 22:49:21 -1071.865077 0.0304 MDMin: 63 22:49:22 -1071.865074 0.0284 MDMin: 64 22:49:22 -1071.865006 0.0658 MDMin: 65 22:49:22 -1071.864887 0.0606 MDMin: 66 22:49:22 -1071.864708 0.0564 MDMin: 67 22:49:22 -1071.864539 0.0563 MDMin: 68 22:49:22 -1071.864471 0.0568 MDMin: 69 22:49:22 -1071.864401 0.0572 MDMin: 70 22:49:22 -1071.864297 0.0575 MDMin: 71 22:49:22 -1071.864186 0.0570 MDMin: 72 22:49:23 -1071.864116 0.0559 MDMin: 73 22:49:23 -1071.864082 0.0551 MDMin: 74 22:49:23 -1071.864033 0.0615 MDMin: 75 22:49:23 -1071.863976 0.0738 MDMin: 76 22:49:23 -1071.863933 0.0868 MDMin: 77 22:49:23 -1071.863914 0.0944 MDMin: 78 22:49:23 -1071.863902 0.1002 MDMin: 79 22:49:23 -1071.863890 0.1087 MDMin: 80 22:49:24 -1071.863882 0.1182 MDMin: 81 22:49:24 -1071.863883 0.1249 MDMin: 82 22:49:24 -1071.863888 0.1276 MDMin: 83 22:49:24 -1071.863895 0.1296 MDMin: 84 22:49:24 -1071.863909 0.1309 MDMin: 85 22:49:24 -1071.863932 0.1298 MDMin: 86 22:49:24 -1071.863951 0.1276 MDMin: 87 22:49:24 -1071.863966 0.1253 MDMin: 88 22:49:24 -1071.863991 0.1208 MDMin: 89 22:49:25 -1071.864029 0.1132 MDMin: 90 22:49:25 -1071.864065 0.1057 MDMin: 91 22:49:25 -1071.864087 0.1013 MDMin: 92 22:49:25 -1071.864116 0.0953 MDMin: 93 22:49:25 -1071.864162 0.0863 MDMin: 94 22:49:25 -1071.864210 0.0773 MDMin: 95 22:49:25 -1071.864240 0.0723 MDMin: 96 22:49:25 -1071.864268 0.0678 MDMin: 97 22:49:25 -1071.864313 0.0610 MDMin: 98 22:49:25 -1071.864370 0.0534 MDMin: 99 22:49:26 -1071.864413 0.0483 MDMin: 100 22:49:26 -1071.864438 0.0456 MDMin: 101 22:49:26 -1071.864482 0.0411 MDMin: 102 22:49:26 -1071.864547 0.0351 MDMin: 103 22:49:26 -1071.864610 0.0301 MDMin: 104 22:49:26 -1071.864636 0.0283 MDMin: 105 22:49:26 -1071.864674 0.0258 MDMin: 106 22:49:26 -1071.864615 0.0712 MDMin: 107 22:49:27 -1071.864510 0.0651 MDMin: 108 22:49:27 -1071.864382 0.0610 MDMin: 109 22:49:27 -1071.864286 0.0595 MDMin: 110 22:49:27 -1071.864235 0.0589 MDMin: 111 22:49:27 -1071.864165 0.0576 MDMin: 112 22:49:27 -1071.864079 0.0552 MDMin: 113 22:49:27 -1071.864013 0.0525 MDMin: 114 22:49:27 -1071.863986 0.0510 MDMin: 115 22:49:27 -1071.863953 0.0488 MDMin: 116 22:49:28 -1071.863916 0.0452 MDMin: 117 22:49:28 -1071.863890 0.0412 MDMin: 118 22:49:28 -1071.863882 0.0392 MDMin: 119 22:49:28 -1071.863878 0.0372 MDMin: 120 22:49:28 -1071.863876 0.0339 MDMin: 121 22:49:28 -1071.863885 0.0300 MDMin: 122 22:49:28 -1071.863899 0.0274 MDMin: 123 22:49:28 -1071.863909 0.0283 MDMin: 124 22:49:28 -1071.863928 0.0298 MDMin: 125 22:49:28 -1071.863962 0.0322 MDMin: 126 22:49:29 -1071.864003 0.0348 MDMin: 127 22:49:29 -1071.864030 0.0365 MDMin: 128 22:49:29 -1071.864054 0.0381 MDMin: 129 22:49:29 -1071.864093 0.0407 MDMin: 130 22:49:29 -1071.864148 0.0444 MDMin: 131 22:49:29 -1071.864200 0.0483 MDMin: 132 22:49:29 -1071.864235 0.0510 MDMin: 133 22:49:29 -1071.864272 0.0541 MDMin: 134 22:49:29 -1071.864324 0.0587 MDMin: 135 22:49:29 -1071.864385 0.0645 MDMin: 136 22:49:30 -1071.864436 0.0700 MDMin: 137 22:49:30 -1071.864476 0.0745 MDMin: 138 22:49:30 -1071.864523 0.0802 MDMin: 139 22:49:30 -1071.864582 0.0877 MDMin: 140 22:49:30 -1071.864642 0.0958 MDMin: 141 22:49:30 -1071.864691 0.1027 MDMin: 142 22:49:30 -1071.864735 0.1090 MDMin: 143 22:49:30 -1071.864787 0.1163 MDMin: 144 22:49:30 -1071.864848 0.1243 MDMin: 145 22:49:31 -1071.864903 0.1313 MDMin: 146 22:49:31 -1071.864949 0.1364 MDMin: 147 22:49:31 -1071.864996 0.1408 MDMin: 148 22:49:31 -1071.865051 0.1443 MDMin: 149 22:49:31 -1071.865108 0.1458 MDMin: 150 22:49:31 -1071.865156 0.1456 MDMin: 151 22:49:31 -1071.865200 0.1442 MDMin: 152 22:49:31 -1071.865250 0.1413 MDMin: 153 22:49:32 -1071.865305 0.1365 MDMin: 154 22:49:32 -1071.865355 0.1309 MDMin: 155 22:49:32 -1071.865396 0.1256 MDMin: 156 22:49:32 -1071.865441 0.1191 MDMin: 157 22:49:32 -1071.865493 0.1110 MDMin: 158 22:49:32 -1071.865542 0.1031 MDMin: 159 22:49:32 -1071.865582 0.0966 MDMin: 160 22:49:32 -1071.865622 0.0900 MDMin: 161 22:49:33 -1071.865670 0.0821 MDMin: 162 22:49:33 -1071.865719 0.0745 MDMin: 163 22:49:33 -1071.865756 0.0688 MDMin: 164 22:49:33 -1071.865792 0.0636 MDMin: 165 22:49:33 -1071.865837 0.0576 MDMin: 166 22:49:33 -1071.865884 0.0516 MDMin: 167 22:49:33 -1071.865921 0.0473 MDMin: 168 22:49:33 -1071.865952 0.0438 MDMin: 169 22:49:33 -1071.865993 0.0395 MDMin: 170 22:49:34 -1071.866040 0.0349 MDMin: 171 22:49:34 -1071.866076 0.0316 MDMin: 172 22:49:34 -1071.866102 0.0295 MDMin: 173 22:49:34 -1071.866139 0.0265 MDMin: 174 22:49:34 -1071.866189 0.0241 MDMin: 175 22:49:34 -1071.866227 0.0238 MDMin: 176 22:49:34 -1071.866246 0.0236 MDMin: 177 22:49:34 -1071.866282 0.0232 MDMin: 178 22:49:34 -1071.866338 0.0227 MDMin: 179 22:49:35 -1071.866394 0.0222 MDMin: 180 22:49:35 -1071.866411 0.0220 MDMin: 181 22:49:35 -1071.866440 0.0217 MDMin: 182 22:49:35 -1071.866487 0.0213 MDMin: 183 22:49:35 -1071.866539 0.0208 MDMin: 184 22:49:35 -1071.866561 0.0206 MDMin: 185 22:49:35 -1071.866573 0.0204 MDMin: 186 22:49:35 -1071.866603 0.0201 MDMin: 187 22:49:35 -1071.866649 0.0197 MDMin: 188 22:49:35 -1071.866707 0.0191 MDMin: 189 22:49:35 -1071.866749 0.0187 MDMin: 190 22:49:35 -1071.866757 0.0187 MDMin: 191 22:49:35 -1071.866784 0.0184 MDMin: 192 22:49:35 -1071.866803 0.0182 MDMin: 193 22:49:36 -1071.866818 0.0181 MDMin: 194 22:49:36 -1071.866839 0.0179 MDMin: 195 22:49:36 -1071.866864 0.0176 MDMin: 196 22:49:36 -1071.866885 0.0174 MDMin: 197 22:49:36 -1071.866897 0.0173 MDMin: 198 22:49:36 -1071.866914 0.0171 MDMin: 199 22:49:36 -1071.866937 0.0169 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1071.923528 Iterations: 14 Function evaluations: 28 Formation Energy: 1.97243664478 Migration Energy: 0.788042715488 Calculating Size 6 ... Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Step Time Energy fmax MDMin: 0 22:49:38 -1857.042953 0.7461 MDMin: 1 22:49:38 -1857.149727 0.6006 MDMin: 2 22:49:38 -1857.306990 0.3682 MDMin: 3 22:49:38 -1857.362921 0.1258 MDMin: 4 22:49:38 -1857.371130 0.1391 MDMin: 5 22:49:39 -1857.373282 0.0893 MDMin: 6 22:49:39 -1857.375465 0.0760 MDMin: 7 22:49:39 -1857.375811 0.0534 MDMin: 8 22:49:39 -1857.376507 0.0427 MDMin: 9 22:49:39 -1857.377110 0.0378 MDMin: 10 22:49:39 -1857.377464 0.0348 MDMin: 11 22:49:39 -1857.377602 0.0289 MDMin: 12 22:49:40 -1857.377777 0.0260 MDMin: 13 22:49:40 -1857.377942 0.0231 MDMin: 14 22:49:40 -1857.378035 0.0212 MDMin: 15 22:49:40 -1857.378089 0.0200 MDMin: 16 22:49:40 -1857.378156 0.0184 MDMin: 17 22:49:40 -1857.378221 0.0167 MDMin: 18 22:49:40 -1857.378258 0.0160 MDMin: 19 22:49:41 -1857.378281 0.0164 MDMin: 20 22:49:41 -1857.378312 0.0170 MDMin: 21 22:49:41 -1857.378343 0.0178 MDMin: 22 22:49:41 -1857.378361 0.0186 MDMin: 23 22:49:41 -1857.378371 0.0191 MDMin: 24 22:49:41 -1857.378385 0.0200 MDMin: 25 22:49:41 -1857.378400 0.0214 MDMin: 26 22:49:42 -1857.378410 0.0229 MDMin: 27 22:49:42 -1857.378413 0.0238 MDMin: 28 22:49:42 -1857.378418 0.0252 MDMin: 29 22:49:42 -1857.378423 0.0276 MDMin: 30 22:49:42 -1857.378426 0.0305 MDMin: 31 22:49:42 -1857.378426 0.0324 MDMin: 32 22:49:42 -1857.378427 0.0343 MDMin: 33 22:49:43 -1857.378427 0.0375 MDMin: 34 22:49:43 -1857.378426 0.0421 MDMin: 35 22:49:43 -1857.378424 0.0465 MDMin: 36 22:49:43 -1857.378423 0.0494 MDMin: 37 22:49:43 -1857.378421 0.0534 MDMin: 38 22:49:43 -1857.378418 0.0591 MDMin: 39 22:49:43 -1857.378415 0.0654 MDMin: 40 22:49:44 -1857.378413 0.0701 MDMin: 41 22:49:44 -1857.378410 0.0741 MDMin: 42 22:49:44 -1857.378407 0.0793 MDMin: 43 22:49:44 -1857.378403 0.0850 MDMin: 44 22:49:44 -1857.378400 0.0892 MDMin: 45 22:49:44 -1857.378397 0.0917 MDMin: 46 22:49:44 -1857.378394 0.0938 MDMin: 47 22:49:45 -1857.378390 0.0953 MDMin: 48 22:49:45 -1857.378386 0.0952 MDMin: 49 22:49:45 -1857.378382 0.0942 MDMin: 50 22:49:45 -1857.378379 0.0925 MDMin: 51 22:49:45 -1857.378375 0.0894 MDMin: 52 22:49:45 -1857.378371 0.0848 MDMin: 53 22:49:45 -1857.378367 0.0806 MDMin: 54 22:49:46 -1857.378365 0.0770 MDMin: 55 22:49:46 -1857.378361 0.0721 MDMin: 56 22:49:46 -1857.378356 0.0659 MDMin: 57 22:49:46 -1857.378352 0.0607 MDMin: 58 22:49:46 -1857.378349 0.0572 MDMin: 59 22:49:46 -1857.378346 0.0530 MDMin: 60 22:49:46 -1857.378337 0.0547 MDMin: 61 22:49:47 -1857.378249 0.0489 MDMin: 62 22:49:47 -1857.378135 0.0452 MDMin: 63 22:49:47 -1857.378032 0.0446 MDMin: 64 22:49:47 -1857.377966 0.0450 MDMin: 65 22:49:47 -1857.377890 0.0459 MDMin: 66 22:49:47 -1857.377792 0.0473 MDMin: 67 22:49:47 -1857.377701 0.0488 MDMin: 68 22:49:48 -1857.377644 0.0498 MDMin: 69 22:49:48 -1857.377590 0.0505 MDMin: 70 22:49:48 -1857.377524 0.0510 MDMin: 71 22:49:48 -1857.377455 0.0624 MDMin: 72 22:49:48 -1857.377405 0.0729 MDMin: 73 22:49:48 -1857.377371 0.0812 MDMin: 74 22:49:48 -1857.377333 0.0915 MDMin: 75 22:49:49 -1857.377293 0.1038 MDMin: 76 22:49:49 -1857.377261 0.1149 MDMin: 77 22:49:49 -1857.377240 0.1225 MDMin: 78 22:49:49 -1857.377224 0.1287 MDMin: 79 22:49:49 -1857.377208 0.1345 MDMin: 80 22:49:49 -1857.377195 0.1382 MDMin: 81 22:49:50 -1857.377189 0.1393 MDMin: 82 22:49:50 -1857.377186 0.1389 MDMin: 83 22:49:50 -1857.377186 0.1368 MDMin: 84 22:49:50 -1857.377190 0.1323 MDMin: 85 22:49:50 -1857.377196 0.1267 MDMin: 86 22:49:50 -1857.377203 0.1217 MDMin: 87 22:49:50 -1857.377214 0.1156 MDMin: 88 22:49:51 -1857.377229 0.1074 MDMin: 89 22:49:51 -1857.377247 0.0990 MDMin: 90 22:49:51 -1857.377262 0.0928 MDMin: 91 22:49:51 -1857.377278 0.0866 MDMin: 92 22:49:52 -1857.377301 0.0789 MDMin: 93 22:49:52 -1857.377328 0.0709 MDMin: 94 22:49:52 -1857.377351 0.0653 MDMin: 95 22:49:52 -1857.377371 0.0607 MDMin: 96 22:49:52 -1857.377398 0.0551 MDMin: 97 22:49:52 -1857.377432 0.0490 MDMin: 98 22:49:52 -1857.377461 0.0444 MDMin: 99 22:49:53 -1857.377483 0.0414 MDMin: 100 22:49:53 -1857.377512 0.0376 MDMin: 101 22:49:53 -1857.377551 0.0331 MDMin: 102 22:49:53 -1857.377587 0.0295 MDMin: 103 22:49:53 -1857.377609 0.0275 MDMin: 104 22:49:53 -1857.377639 0.0251 MDMin: 105 22:49:54 -1857.377681 0.0219 MDMin: 106 22:49:54 -1857.377612 0.0607 MDMin: 107 22:49:54 -1857.377564 0.0583 MDMin: 108 22:49:54 -1857.377474 0.0547 MDMin: 109 22:49:54 -1857.377359 0.0536 MDMin: 110 22:49:54 -1857.377272 0.0551 MDMin: 111 22:49:55 -1857.377249 0.0556 MDMin: 112 22:49:55 -1857.377222 0.0560 MDMin: 113 22:49:55 -1857.377189 0.0558 MDMin: 114 22:49:55 -1857.377168 0.0542 MDMin: 115 22:49:55 -1857.377164 0.0529 MDMin: 116 22:49:55 -1857.377165 0.0519 MDMin: 117 22:49:56 -1857.377170 0.0496 MDMin: 118 22:49:56 -1857.377194 0.0452 MDMin: 119 22:49:56 -1857.377250 0.0385 MDMin: 120 22:49:56 -1857.377308 0.0334 MDMin: 121 22:49:56 -1857.377323 0.0323 MDMin: 122 22:49:57 -1857.377371 0.0335 MDMin: 123 22:49:57 -1857.377438 0.0370 MDMin: 124 22:49:57 -1857.377493 0.0400 MDMin: 125 22:49:57 -1857.377523 0.0419 MDMin: 126 22:49:57 -1857.377569 0.0447 MDMin: 127 22:49:57 -1857.377638 0.0492 MDMin: 128 22:49:57 -1857.377712 0.0546 MDMin: 129 22:49:58 -1857.377764 0.0588 MDMin: 130 22:49:58 -1857.377803 0.0624 MDMin: 131 22:49:58 -1857.377861 0.0677 MDMin: 132 22:49:58 -1857.377936 0.0753 MDMin: 133 22:49:58 -1857.378008 0.0834 MDMin: 134 22:49:59 -1857.378057 0.0895 MDMin: 135 22:49:59 -1857.378105 0.0958 MDMin: 136 22:49:59 -1857.378169 0.1043 MDMin: 137 22:49:59 -1857.378243 0.1143 MDMin: 138 22:49:59 -1857.378305 0.1229 MDMin: 139 22:49:59 -1857.378354 0.1292 MDMin: 140 22:49:59 -1857.378408 0.1357 MDMin: 141 22:50:00 -1857.378475 0.1428 MDMin: 142 22:50:00 -1857.378541 0.1484 MDMin: 143 22:50:00 -1857.378594 0.1515 MDMin: 144 22:50:00 -1857.378643 0.1529 MDMin: 145 22:50:00 -1857.378701 0.1526 MDMin: 146 22:50:00 -1857.378766 0.1500 MDMin: 147 22:50:00 -1857.378822 0.1463 MDMin: 148 22:50:01 -1857.378868 0.1423 MDMin: 149 22:50:01 -1857.378920 0.1367 MDMin: 150 22:50:01 -1857.378981 0.1290 MDMin: 151 22:50:01 -1857.379038 0.1211 MDMin: 152 22:50:01 -1857.379081 0.1147 MDMin: 153 22:50:01 -1857.379128 0.1078 MDMin: 154 22:50:02 -1857.379184 0.0991 MDMin: 155 22:50:02 -1857.379240 0.0905 MDMin: 156 22:50:02 -1857.379282 0.0843 MDMin: 157 22:50:02 -1857.379323 0.0785 MDMin: 158 22:50:02 -1857.379375 0.0712 MDMin: 159 22:50:02 -1857.379430 0.0639 MDMin: 160 22:50:02 -1857.379471 0.0589 MDMin: 161 22:50:02 -1857.379506 0.0549 MDMin: 162 22:50:03 -1857.379553 0.0497 MDMin: 163 22:50:03 -1857.379609 0.0441 MDMin: 164 22:50:03 -1857.379650 0.0402 MDMin: 165 22:50:03 -1857.379678 0.0377 MDMin: 166 22:50:03 -1857.379722 0.0341 MDMin: 167 22:50:03 -1857.379779 0.0295 MDMin: 168 22:50:03 -1857.379824 0.0264 MDMin: 169 22:50:04 -1857.379845 0.0250 MDMin: 170 22:50:04 -1857.379887 0.0243 MDMin: 171 22:50:04 -1857.379953 0.0237 MDMin: 172 22:50:04 -1857.380024 0.0232 MDMin: 173 22:50:04 -1857.380045 0.0230 MDMin: 174 22:50:04 -1857.380069 0.0228 MDMin: 175 22:50:05 -1857.380113 0.0224 MDMin: 176 22:50:05 -1857.380170 0.0219 MDMin: 177 22:50:05 -1857.380206 0.0216 MDMin: 178 22:50:05 -1857.380218 0.0215 MDMin: 179 22:50:05 -1857.380254 0.0212 MDMin: 180 22:50:05 -1857.380299 0.0208 MDMin: 181 22:50:05 -1857.380330 0.0205 MDMin: 182 22:50:05 -1857.380344 0.0204 MDMin: 183 22:50:06 -1857.380374 0.0201 MDMin: 184 22:50:06 -1857.380420 0.0197 MDMin: 185 22:50:06 -1857.380476 0.0192 MDMin: 186 22:50:06 -1857.380507 0.0189 MDMin: 187 22:50:06 -1857.380515 0.0188 MDMin: 188 22:50:06 -1857.380540 0.0186 MDMin: 189 22:50:06 -1857.380560 0.0184 MDMin: 190 22:50:07 -1857.380577 0.0182 MDMin: 191 22:50:07 -1857.380598 0.0180 MDMin: 192 22:50:07 -1857.380622 0.0178 MDMin: 193 22:50:07 -1857.380641 0.0176 MDMin: 194 22:50:07 -1857.380656 0.0175 MDMin: 195 22:50:07 -1857.380673 0.0173 MDMin: 196 22:50:07 -1857.380693 0.0171 MDMin: 197 22:50:08 -1857.380712 0.0169 MDMin: 198 22:50:08 -1857.380726 0.0168 MDMin: 199 22:50:08 -1857.380740 0.0166 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1857.437156 Iterations: 14 Function evaluations: 28 Formation Energy: 1.97218743218 Migration Energy: 0.786669648186 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:50:11 -2953.307151 0.7462 MDMin: 1 22:50:11 -2953.413956 0.6008 MDMin: 2 22:50:11 -2953.571162 0.3683 MDMin: 3 22:50:11 -2953.627150 0.1259 MDMin: 4 22:50:12 -2953.635348 0.1392 MDMin: 5 22:50:12 -2953.637515 0.0894 MDMin: 6 22:50:12 -2953.639712 0.0761 MDMin: 7 22:50:12 -2953.640065 0.0535 MDMin: 8 22:50:12 -2953.640779 0.0427 MDMin: 9 22:50:13 -2953.641410 0.0379 MDMin: 10 22:50:13 -2953.641795 0.0363 MDMin: 11 22:50:13 -2953.641947 0.0288 MDMin: 12 22:50:14 -2953.642135 0.0260 MDMin: 13 22:50:14 -2953.642318 0.0231 MDMin: 14 22:50:14 -2953.642431 0.0211 MDMin: 15 22:50:14 -2953.642495 0.0199 MDMin: 16 22:50:15 -2953.642573 0.0184 MDMin: 17 22:50:15 -2953.642651 0.0167 MDMin: 18 22:50:15 -2953.642701 0.0163 MDMin: 19 22:50:15 -2953.642732 0.0168 MDMin: 20 22:50:15 -2953.642772 0.0175 MDMin: 21 22:50:16 -2953.642814 0.0185 MDMin: 22 22:50:16 -2953.642841 0.0194 MDMin: 23 22:50:16 -2953.642857 0.0200 MDMin: 24 22:50:16 -2953.642878 0.0210 MDMin: 25 22:50:17 -2953.642902 0.0225 MDMin: 26 22:50:17 -2953.642919 0.0240 MDMin: 27 22:50:17 -2953.642926 0.0249 MDMin: 28 22:50:17 -2953.642937 0.0264 MDMin: 29 22:50:18 -2953.642949 0.0287 MDMin: 30 22:50:18 -2953.642957 0.0312 MDMin: 31 22:50:18 -2953.642961 0.0328 MDMin: 32 22:50:18 -2953.642965 0.0347 MDMin: 33 22:50:19 -2953.642969 0.0376 MDMin: 34 22:50:19 -2953.642973 0.0413 MDMin: 35 22:50:19 -2953.642974 0.0444 MDMin: 36 22:50:20 -2953.642975 0.0467 MDMin: 37 22:50:20 -2953.642976 0.0501 MDMin: 38 22:50:20 -2953.642976 0.0548 MDMin: 39 22:50:21 -2953.642975 0.0595 MDMin: 40 22:50:21 -2953.642974 0.0628 MDMin: 41 22:50:21 -2953.642973 0.0661 MDMin: 42 22:50:21 -2953.642972 0.0705 MDMin: 43 22:50:22 -2953.642962 0.0609 MDMin: 44 22:50:22 -2953.642926 0.0515 MDMin: 45 22:50:22 -2953.642854 0.0366 MDMin: 46 22:50:23 -2953.642752 0.0294 MDMin: 47 22:50:23 -2953.642693 0.0298 MDMin: 48 22:50:23 -2953.642678 0.0301 MDMin: 49 22:50:24 -2953.642622 0.0311 MDMin: 50 22:50:24 -2953.642576 0.0322 MDMin: 51 22:50:24 -2953.642541 0.0331 MDMin: 52 22:50:24 -2953.642499 0.0343 MDMin: 53 22:50:25 -2953.642450 0.0359 MDMin: 54 22:50:25 -2953.642405 0.0449 MDMin: 55 22:50:25 -2953.642371 0.0530 MDMin: 56 22:50:25 -2953.642338 0.0622 MDMin: 57 22:50:25 -2953.642298 0.0745 MDMin: 58 22:50:26 -2953.642258 0.0886 MDMin: 59 22:50:26 -2953.642224 0.1013 MDMin: 60 22:50:26 -2953.642197 0.1122 MDMin: 61 22:50:27 -2953.642167 0.1237 MDMin: 62 22:50:27 -2953.642135 0.1351 MDMin: 63 22:50:27 -2953.642106 0.1436 MDMin: 64 22:50:27 -2953.642082 0.1483 MDMin: 65 22:50:28 -2953.642060 0.1506 MDMin: 66 22:50:28 -2953.642036 0.1505 MDMin: 67 22:50:28 -2953.642012 0.1475 MDMin: 68 22:50:29 -2953.641992 0.1428 MDMin: 69 22:50:29 -2953.641976 0.1372 MDMin: 70 22:50:29 -2953.641958 0.1297 MDMin: 71 22:50:29 -2953.641939 0.1203 MDMin: 72 22:50:30 -2953.641924 0.1115 MDMin: 73 22:50:30 -2953.641911 0.1041 MDMin: 74 22:50:30 -2953.641898 0.0958 MDMin: 75 22:50:30 -2953.641885 0.0864 MDMin: 76 22:50:31 -2953.641873 0.0781 MDMin: 77 22:50:31 -2953.641864 0.0720 MDMin: 78 22:50:31 -2953.641855 0.0657 MDMin: 79 22:50:31 -2953.641846 0.0588 MDMin: 80 22:50:32 -2953.641837 0.0526 MDMin: 81 22:50:32 -2953.641831 0.0483 MDMin: 82 22:50:32 -2953.641826 0.0442 MDMin: 83 22:50:32 -2953.641820 0.0395 MDMin: 84 22:50:33 -2953.641814 0.0351 MDMin: 85 22:50:33 -2953.641811 0.0320 MDMin: 86 22:50:33 -2953.641808 0.0294 MDMin: 87 22:50:33 -2953.641805 0.0263 MDMin: 88 22:50:34 -2953.641802 0.0232 MDMin: 89 22:50:34 -2953.641801 0.0209 MDMin: 90 22:50:34 -2953.641800 0.0194 MDMin: 91 22:50:34 -2953.641799 0.0187 MDMin: 92 22:50:35 -2953.641799 0.0190 MDMin: 93 22:50:35 -2953.641800 0.0191 MDMin: 94 22:50:35 -2953.641800 0.0192 MDMin: 95 22:50:35 -2953.641782 0.0528 MDMin: 96 22:50:35 -2953.641762 0.0473 MDMin: 97 22:50:36 -2953.641740 0.0394 MDMin: 98 22:50:36 -2953.641738 0.0319 MDMin: 99 22:50:36 -2953.641751 0.0289 MDMin: 100 22:50:37 -2953.641757 0.0281 MDMin: 101 22:50:37 -2953.641781 0.0259 MDMin: 102 22:50:37 -2953.641809 0.0255 MDMin: 103 22:50:37 -2953.641833 0.0630 MDMin: 104 22:50:38 -2953.641836 0.0531 MDMin: 105 22:50:38 -2953.641844 0.0324 MDMin: 106 22:50:38 -2953.641862 0.0212 MDMin: 107 22:50:38 -2953.641896 0.0187 MDMin: 108 22:50:39 -2953.641928 0.0191 MDMin: 109 22:50:39 -2953.641931 0.0191 MDMin: 110 22:50:39 -2953.641945 0.0192 MDMin: 111 22:50:39 -2953.641949 0.0193 MDMin: 112 22:50:40 -2953.641961 0.0194 MDMin: 113 22:50:40 -2953.641971 0.0195 MDMin: 114 22:50:40 -2953.641980 0.0196 MDMin: 115 22:50:40 -2953.641992 0.0197 MDMin: 116 22:50:40 -2953.642005 0.0199 MDMin: 117 22:50:41 -2953.642017 0.0201 MDMin: 118 22:50:41 -2953.642026 0.0202 MDMin: 119 22:50:41 -2953.642037 0.0204 MDMin: 120 22:50:41 -2953.642050 0.0206 MDMin: 121 22:50:42 -2953.642063 0.0208 MDMin: 122 22:50:42 -2953.642073 0.0210 MDMin: 123 22:50:42 -2953.642083 0.0213 MDMin: 124 22:50:42 -2953.642096 0.0216 MDMin: 125 22:50:43 -2953.642109 0.0220 MDMin: 126 22:50:43 -2953.642120 0.0224 MDMin: 127 22:50:43 -2953.642130 0.0227 MDMin: 128 22:50:43 -2953.642141 0.0232 MDMin: 129 22:50:44 -2953.642153 0.0237 MDMin: 130 22:50:44 -2953.642165 0.0244 MDMin: 131 22:50:44 -2953.642175 0.0250 MDMin: 132 22:50:45 -2953.642186 0.0256 MDMin: 133 22:50:45 -2953.642197 0.0264 MDMin: 134 22:50:45 -2953.642209 0.0273 MDMin: 135 22:50:45 -2953.642219 0.0282 MDMin: 136 22:50:45 -2953.642229 0.0291 MDMin: 137 22:50:46 -2953.642239 0.0303 MDMin: 138 22:50:46 -2953.642250 0.0316 MDMin: 139 22:50:46 -2953.642261 0.0330 MDMin: 140 22:50:46 -2953.642270 0.0345 MDMin: 141 22:50:47 -2953.642279 0.0361 MDMin: 142 22:50:47 -2953.642290 0.0381 MDMin: 143 22:50:47 -2953.642300 0.0404 MDMin: 144 22:50:47 -2953.642309 0.0427 MDMin: 145 22:50:48 -2953.642318 0.0452 MDMin: 146 22:50:48 -2953.642327 0.0480 MDMin: 147 22:50:48 -2953.642336 0.0513 MDMin: 148 22:50:49 -2953.642346 0.0548 MDMin: 149 22:50:49 -2953.642354 0.0583 MDMin: 150 22:50:50 -2953.642362 0.0622 MDMin: 151 22:50:50 -2953.642371 0.0664 MDMin: 152 22:50:50 -2953.642380 0.0709 MDMin: 153 22:50:50 -2953.642388 0.0755 MDMin: 154 22:50:50 -2953.642396 0.0801 MDMin: 155 22:50:51 -2953.642403 0.0850 MDMin: 156 22:50:51 -2953.642411 0.0899 MDMin: 157 22:50:51 -2953.642419 0.0946 MDMin: 158 22:50:51 -2953.642426 0.0987 MDMin: 159 22:50:52 -2953.642433 0.1023 MDMin: 160 22:50:52 -2953.642440 0.1053 MDMin: 161 22:50:52 -2953.642448 0.1075 MDMin: 162 22:50:52 -2953.642454 0.1090 MDMin: 163 22:50:52 -2953.642461 0.1096 MDMin: 164 22:50:53 -2953.642467 0.1095 MDMin: 165 22:50:53 -2953.642474 0.1085 MDMin: 166 22:50:53 -2953.642480 0.1068 MDMin: 167 22:50:53 -2953.642486 0.1044 MDMin: 168 22:50:53 -2953.642491 0.1013 MDMin: 169 22:50:54 -2953.642497 0.0977 MDMin: 170 22:50:54 -2953.642503 0.0935 MDMin: 171 22:50:54 -2953.642508 0.0892 MDMin: 172 22:50:54 -2953.642513 0.0848 MDMin: 173 22:50:55 -2953.642518 0.0800 MDMin: 174 22:50:55 -2953.642523 0.0752 MDMin: 175 22:50:55 -2953.642528 0.0705 MDMin: 176 22:50:56 -2953.642532 0.0661 MDMin: 177 22:50:56 -2953.642537 0.0616 MDMin: 178 22:50:56 -2953.642541 0.0572 MDMin: 179 22:50:57 -2953.642545 0.0532 MDMin: 180 22:50:57 -2953.642549 0.0496 MDMin: 181 22:50:57 -2953.642553 0.0461 MDMin: 182 22:50:57 -2953.642557 0.0426 MDMin: 183 22:50:57 -2953.642561 0.0394 MDMin: 184 22:50:58 -2953.642564 0.0366 MDMin: 185 22:50:58 -2953.642567 0.0339 MDMin: 186 22:50:58 -2953.642571 0.0312 MDMin: 187 22:50:58 -2953.642574 0.0288 MDMin: 188 22:50:58 -2953.642577 0.0267 MDMin: 189 22:50:59 -2953.642579 0.0247 MDMin: 190 22:50:59 -2953.642582 0.0230 MDMin: 191 22:50:59 -2953.642585 0.0229 MDMin: 192 22:50:59 -2953.642587 0.0228 MDMin: 193 22:50:59 -2953.642590 0.0227 MDMin: 194 22:51:00 -2953.642592 0.0225 MDMin: 195 22:51:00 -2953.642594 0.0224 MDMin: 196 22:51:00 -2953.642596 0.0222 MDMin: 197 22:51:00 -2953.642598 0.0220 MDMin: 198 22:51:00 -2953.642600 0.0219 MDMin: 199 22:51:01 -2953.642602 0.0217 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2953.642193 Iterations: 16 Function evaluations: 32 Formation Energy: 1.97208065906 Migration Energy: 0.845746320181 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7880427154875633, 1.9724366447758257] [6, 0.7866696481864892, 1.9721874321846826] [7, 0.8457463201807514, 1.9720806590612483] [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: [0.7880427154875633, 0.7866696481864892] Fitting Results: (array([0.78478357, 0.40739359]), 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: [0.7866696481864892, 0.8457463201807514] Fitting Results: (array([ 0.94622318, -34.46356279]), 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: [0.7880427154875633, 0.7866696481864892, 0.8457463201807514] Fitting Results: (array([ 0.85715655, -9.71438943]), array([0.00101089]), 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: [1.9724366447758257, 1.9721874321846826] Fitting Results: (array([1.97184511, 0.0739422 ]), 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: [1.9721874321846826, 1.9720806590612483] Fitting Results: (array([1.97189906, 0.06228825]), 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: [1.9724366447758257, 1.9721874321846826, 1.9720806590612483] Fitting Results: (array([1.97186929, 0.07055947]), array([1.12907603e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9462231796355592, 0.08906662734163506] Vacancy Formation Energy: [1.9718990606780846, 3.107284452719024e-05] FIRE Uncertainty: 8.91577474249e-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" 0.9462231796355592 "source-unit" "eV" "source-std-uncert-value" 0.08906662734163506 } "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" 2.86649985611 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649985611 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649985611 "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" 1.9718990606780846 "source-unit" "eV" "source-std-uncert-value" 3.107284452719024e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 2.86649985611 "source-unit" "angstrom" } "host-b" { "source-value" 2.86649985611 "source-unit" "angstrom" } "host-c" { "source-value" 2.86649985611 "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" -8.632000059061577 "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" 2.86649985611 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.86649985611 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.86649985611 "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" ] } } ] Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000 Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000