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_mendelev__MO_856295952425_001 bcc [2.8553246259700003] 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 22:49:48 -1023.921033 0.6755 MDMin: 1 22:49:48 -1023.978810 0.5128 MDMin: 2 22:49:48 -1024.074923 0.3016 MDMin: 3 22:49:49 -1024.122243 0.1568 MDMin: 4 22:49:49 -1024.134631 0.1078 MDMin: 5 22:49:49 -1024.137373 0.1029 MDMin: 6 22:49:49 -1024.140221 0.0954 MDMin: 7 22:49:49 -1024.141228 0.0895 MDMin: 8 22:49:49 -1024.141984 0.0762 MDMin: 9 22:49:49 -1024.142658 0.0669 MDMin: 10 22:49:49 -1024.142961 0.0660 MDMin: 11 22:49:50 -1024.143085 0.0590 MDMin: 12 22:49:50 -1024.143318 0.0533 MDMin: 13 22:49:50 -1024.143555 0.0548 MDMin: 14 22:49:50 -1024.143663 0.0444 MDMin: 15 22:49:50 -1024.143726 0.0418 MDMin: 16 22:49:50 -1024.143825 0.0472 MDMin: 17 22:49:50 -1024.143868 0.0429 MDMin: 18 22:49:50 -1024.143913 0.0424 MDMin: 19 22:49:51 -1024.143961 0.0458 MDMin: 20 22:49:51 -1024.143987 0.0425 MDMin: 21 22:49:51 -1024.144012 0.0466 MDMin: 22 22:49:51 -1024.144023 0.0464 MDMin: 23 22:49:51 -1024.144038 0.0436 MDMin: 24 22:49:51 -1024.144044 0.0422 MDMin: 25 22:49:51 -1024.144058 0.0481 MDMin: 26 22:49:51 -1024.144059 0.0402 MDMin: 27 22:49:51 -1024.144063 0.0406 MDMin: 28 22:49:51 -1024.144070 0.0430 MDMin: 29 22:49:52 -1024.144072 0.0495 MDMin: 30 22:49:52 -1024.144067 0.0624 MDMin: 31 22:49:52 -1024.144054 0.0812 MDMin: 32 22:49:52 -1024.144038 0.1028 MDMin: 33 22:49:52 -1024.144020 0.1203 MDMin: 34 22:49:52 -1024.144002 0.1230 MDMin: 35 22:49:52 -1024.143997 0.1226 MDMin: 36 22:49:53 -1024.143994 0.1286 MDMin: 37 22:49:53 -1024.143987 0.1471 MDMin: 38 22:49:53 -1024.143978 0.1709 MDMin: 39 22:49:53 -1024.143970 0.1923 MDMin: 40 22:49:53 -1024.143965 0.2065 MDMin: 41 22:49:53 -1024.143959 0.2202 MDMin: 42 22:49:53 -1024.143951 0.2330 MDMin: 43 22:49:53 -1024.143943 0.2381 MDMin: 44 22:49:54 -1024.143937 0.2342 MDMin: 45 22:49:54 -1024.143932 0.2263 MDMin: 46 22:49:54 -1024.143925 0.2103 MDMin: 47 22:49:54 -1024.143918 0.1835 MDMin: 48 22:49:54 -1024.143911 0.1588 MDMin: 49 22:49:54 -1024.143907 0.1439 MDMin: 50 22:49:54 -1024.143901 0.1235 MDMin: 51 22:49:54 -1024.143804 0.0690 MDMin: 52 22:49:54 -1024.143683 0.0647 MDMin: 53 22:49:54 -1024.143478 0.0576 MDMin: 54 22:49:55 -1024.143206 0.0485 MDMin: 55 22:49:55 -1024.143000 0.0420 MDMin: 56 22:49:55 -1024.142919 0.0397 MDMin: 57 22:49:55 -1024.142759 0.0416 MDMin: 58 22:49:55 -1024.142530 0.0475 MDMin: 59 22:49:56 -1024.142273 0.0564 MDMin: 60 22:49:56 -1024.142090 0.0654 MDMin: 61 22:49:56 -1024.142038 0.0688 MDMin: 62 22:49:56 -1024.141954 0.0745 MDMin: 63 22:49:56 -1024.141843 0.0828 MDMin: 64 22:49:56 -1024.141730 0.0917 MDMin: 65 22:49:56 -1024.141652 0.1136 MDMin: 66 22:49:56 -1024.141619 0.1276 MDMin: 67 22:49:56 -1024.141583 0.1454 MDMin: 68 22:49:57 -1024.141539 0.1715 MDMin: 69 22:49:57 -1024.141498 0.2009 MDMin: 70 22:49:57 -1024.141472 0.2216 MDMin: 71 22:49:57 -1024.141457 0.2332 MDMin: 72 22:49:57 -1024.141442 0.2431 MDMin: 73 22:49:57 -1024.141426 0.2454 MDMin: 74 22:49:57 -1024.141415 0.2350 MDMin: 75 22:49:57 -1024.141411 0.2225 MDMin: 76 22:49:57 -1024.141408 0.2062 MDMin: 77 22:49:58 -1024.141407 0.1782 MDMin: 78 22:49:58 -1024.141410 0.1454 MDMin: 79 22:49:58 -1024.141413 0.1277 MDMin: 80 22:49:58 -1024.141418 0.1144 MDMin: 81 22:49:58 -1024.141427 0.0944 MDMin: 82 22:49:58 -1024.141442 0.0720 MDMin: 83 22:49:58 -1024.141456 0.0600 MDMin: 84 22:49:58 -1024.141463 0.0555 MDMin: 85 22:49:58 -1024.141480 0.0458 MDMin: 86 22:49:59 -1024.141511 0.0330 MDMin: 87 22:49:59 -1024.141564 0.0257 MDMin: 88 22:49:59 -1024.141589 0.1472 MDMin: 89 22:49:59 -1024.141555 0.1468 MDMin: 90 22:49:59 -1024.141492 0.1424 MDMin: 91 22:49:59 -1024.141417 0.1277 MDMin: 92 22:49:59 -1024.141361 0.1003 MDMin: 93 22:49:59 -1024.141350 0.0884 MDMin: 94 22:49:59 -1024.141348 0.0854 MDMin: 95 22:49:59 -1024.141349 0.0740 MDMin: 96 22:50:00 -1024.141353 0.0678 MDMin: 97 22:50:00 -1024.141364 0.0598 MDMin: 98 22:50:00 -1024.141387 0.0493 MDMin: 99 22:50:00 -1024.141418 0.0408 MDMin: 100 22:50:00 -1024.141436 0.0372 MDMin: 101 22:50:00 -1024.141465 0.0325 MDMin: 102 22:50:00 -1024.141516 0.0270 MDMin: 103 22:50:00 -1024.141575 0.0276 MDMin: 104 22:50:01 -1024.141608 0.0278 MDMin: 105 22:50:01 -1024.141643 0.0281 MDMin: 106 22:50:01 -1024.141702 0.0284 MDMin: 107 22:50:01 -1024.141780 0.0288 MDMin: 108 22:50:01 -1024.141842 0.0290 MDMin: 109 22:50:01 -1024.141877 0.0291 MDMin: 110 22:50:01 -1024.141936 0.0293 MDMin: 111 22:50:01 -1024.142026 0.0296 MDMin: 112 22:50:02 -1024.142124 0.0298 MDMin: 113 22:50:02 -1024.142175 0.0299 MDMin: 114 22:50:02 -1024.142214 0.0300 MDMin: 115 22:50:02 -1024.142284 0.0302 MDMin: 116 22:50:02 -1024.142387 0.0304 MDMin: 117 22:50:02 -1024.142493 0.0306 MDMin: 118 22:50:02 -1024.142544 0.0308 MDMin: 119 22:50:03 -1024.142585 0.0309 MDMin: 120 22:50:03 -1024.142658 0.0311 MDMin: 121 22:50:03 -1024.142761 0.0314 MDMin: 122 22:50:03 -1024.142864 0.0318 MDMin: 123 22:50:03 -1024.142914 0.0320 MDMin: 124 22:50:03 -1024.142956 0.0322 MDMin: 125 22:50:03 -1024.143027 0.0325 MDMin: 126 22:50:03 -1024.143124 0.0330 MDMin: 127 22:50:03 -1024.143219 0.0336 MDMin: 128 22:50:03 -1024.143265 0.0340 MDMin: 129 22:50:04 -1024.143309 0.0344 MDMin: 130 22:50:04 -1024.143377 0.0350 MDMin: 131 22:50:04 -1024.143465 0.0360 MDMin: 132 22:50:04 -1024.143542 0.0369 MDMin: 133 22:50:04 -1024.143584 0.0376 MDMin: 134 22:50:04 -1024.143631 0.0383 MDMin: 135 22:50:04 -1024.143699 0.0396 MDMin: 136 22:50:04 -1024.143775 0.0412 MDMin: 137 22:50:04 -1024.143833 0.0427 MDMin: 138 22:50:04 -1024.143872 0.0438 MDMin: 139 22:50:04 -1024.143923 0.0455 MDMin: 140 22:50:05 -1024.143990 0.0479 MDMin: 141 22:50:05 -1024.144056 0.0508 MDMin: 142 22:50:05 -1024.144101 0.0532 MDMin: 143 22:50:05 -1024.144141 0.0556 MDMin: 144 22:50:05 -1024.144191 0.0590 MDMin: 145 22:50:05 -1024.144252 0.0639 MDMin: 146 22:50:05 -1024.144307 0.0693 MDMin: 147 22:50:05 -1024.144347 0.0739 MDMin: 148 22:50:05 -1024.144386 0.0793 MDMin: 149 22:50:06 -1024.144435 0.0866 MDMin: 150 22:50:06 -1024.144488 0.0960 MDMin: 151 22:50:06 -1024.144534 0.1053 MDMin: 152 22:50:06 -1024.144571 0.1139 MDMin: 153 22:50:06 -1024.144610 0.1238 MDMin: 154 22:50:06 -1024.144655 0.1361 MDMin: 155 22:50:06 -1024.144700 0.1491 MDMin: 156 22:50:06 -1024.144739 0.1602 MDMin: 157 22:50:06 -1024.144774 0.1694 MDMin: 158 22:50:07 -1024.144811 0.1778 MDMin: 159 22:50:07 -1024.144851 0.1839 MDMin: 160 22:50:07 -1024.144890 0.1854 MDMin: 161 22:50:07 -1024.144922 0.1827 MDMin: 162 22:50:07 -1024.144954 0.1763 MDMin: 163 22:50:07 -1024.144989 0.1649 MDMin: 164 22:50:07 -1024.145024 0.1493 MDMin: 165 22:50:07 -1024.145055 0.1344 MDMin: 166 22:50:07 -1024.145083 0.1210 MDMin: 167 22:50:08 -1024.145113 0.1063 MDMin: 168 22:50:08 -1024.145147 0.0910 MDMin: 169 22:50:08 -1024.145176 0.0784 MDMin: 170 22:50:08 -1024.145201 0.0690 MDMin: 171 22:50:08 -1024.145228 0.0597 MDMin: 172 22:50:08 -1024.145258 0.0501 MDMin: 173 22:50:08 -1024.145287 0.0422 MDMin: 174 22:50:08 -1024.145309 0.0368 MDMin: 175 22:50:08 -1024.145332 0.0319 MDMin: 176 22:50:09 -1024.145360 0.0303 MDMin: 177 22:50:09 -1024.145387 0.0306 MDMin: 178 22:50:09 -1024.145408 0.0307 MDMin: 179 22:50:09 -1024.145427 0.0308 MDMin: 180 22:50:09 -1024.145452 0.0308 MDMin: 181 22:50:09 -1024.145479 0.0307 MDMin: 182 22:50:09 -1024.145499 0.0306 MDMin: 183 22:50:09 -1024.145515 0.0305 MDMin: 184 22:50:09 -1024.145536 0.0303 MDMin: 185 22:50:09 -1024.145563 0.0301 MDMin: 186 22:50:10 -1024.145583 0.0298 MDMin: 187 22:50:10 -1024.145596 0.0297 MDMin: 188 22:50:10 -1024.145615 0.0295 MDMin: 189 22:50:10 -1024.145641 0.0291 MDMin: 190 22:50:10 -1024.145665 0.0288 MDMin: 191 22:50:10 -1024.145675 0.0286 MDMin: 192 22:50:10 -1024.145691 0.0284 MDMin: 193 22:50:10 -1024.145713 0.0280 MDMin: 194 22:50:10 -1024.145737 0.0277 MDMin: 195 22:50:10 -1024.145749 0.0275 MDMin: 196 22:50:11 -1024.145758 0.0273 MDMin: 197 22:50:11 -1024.145774 0.0271 MDMin: 198 22:50:11 -1024.145796 0.0268 MDMin: 199 22:50:11 -1024.145817 0.0264 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1024.234786 Iterations: 15 Function evaluations: 30 Formation Energy: 1.71339359116 Migration Energy: 0.538160186716 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:50:13 -1774.204877 0.6770 MDMin: 1 22:50:13 -1774.262874 0.5133 MDMin: 2 22:50:13 -1774.359310 0.3014 MDMin: 3 22:50:14 -1774.406587 0.1567 MDMin: 4 22:50:14 -1774.418849 0.1073 MDMin: 5 22:50:14 -1774.421627 0.1026 MDMin: 6 22:50:14 -1774.424520 0.0949 MDMin: 7 22:50:14 -1774.425588 0.0847 MDMin: 8 22:50:15 -1774.426535 0.0780 MDMin: 9 22:50:15 -1774.427166 0.0661 MDMin: 10 22:50:15 -1774.427438 0.0623 MDMin: 11 22:50:15 -1774.427760 0.0615 MDMin: 12 22:50:15 -1774.427953 0.0540 MDMin: 13 22:50:16 -1774.428142 0.0496 MDMin: 14 22:50:16 -1774.428336 0.0516 MDMin: 15 22:50:16 -1774.428419 0.0436 MDMin: 16 22:50:16 -1774.428514 0.0419 MDMin: 17 22:50:16 -1774.428633 0.0458 MDMin: 18 22:50:17 -1774.428695 0.0452 MDMin: 19 22:50:17 -1774.428746 0.0451 MDMin: 20 22:50:17 -1774.428802 0.0431 MDMin: 21 22:50:17 -1774.428839 0.0392 MDMin: 22 22:50:18 -1774.428885 0.0489 MDMin: 23 22:50:18 -1774.428900 0.0488 MDMin: 24 22:50:18 -1774.428919 0.0403 MDMin: 25 22:50:18 -1774.428929 0.0401 MDMin: 26 22:50:18 -1774.428951 0.0401 MDMin: 27 22:50:19 -1774.428977 0.0435 MDMin: 28 22:50:19 -1774.428993 0.0539 MDMin: 29 22:50:19 -1774.428997 0.0714 MDMin: 30 22:50:19 -1774.428993 0.0884 MDMin: 31 22:50:19 -1774.428991 0.0934 MDMin: 32 22:50:19 -1774.428989 0.1000 MDMin: 33 22:50:20 -1774.428984 0.1095 MDMin: 34 22:50:20 -1774.428977 0.1182 MDMin: 35 22:50:20 -1774.428971 0.1217 MDMin: 36 22:50:20 -1774.428968 0.1219 MDMin: 37 22:50:20 -1774.428963 0.1204 MDMin: 38 22:50:21 -1774.428956 0.1187 MDMin: 39 22:50:21 -1774.428948 0.1401 MDMin: 40 22:50:21 -1774.428943 0.1559 MDMin: 41 22:50:21 -1774.428939 0.1684 MDMin: 42 22:50:21 -1774.428933 0.1861 MDMin: 43 22:50:21 -1774.428925 0.2069 MDMin: 44 22:50:22 -1774.428918 0.2225 MDMin: 45 22:50:22 -1774.428913 0.2294 MDMin: 46 22:50:22 -1774.428908 0.2327 MDMin: 47 22:50:22 -1774.428901 0.2298 MDMin: 48 22:50:22 -1774.428893 0.2160 MDMin: 49 22:50:22 -1774.428888 0.2007 MDMin: 50 22:50:23 -1774.428884 0.1871 MDMin: 51 22:50:23 -1774.428877 0.1640 MDMin: 52 22:50:23 -1774.428869 0.1331 MDMin: 53 22:50:23 -1774.428801 0.0654 MDMin: 54 22:50:23 -1774.428749 0.0636 MDMin: 55 22:50:24 -1774.428580 0.0573 MDMin: 56 22:50:24 -1774.428370 0.0502 MDMin: 57 22:50:24 -1774.428211 0.0454 MDMin: 58 22:50:24 -1774.428112 0.0425 MDMin: 59 22:50:24 -1774.427966 0.0384 MDMin: 60 22:50:25 -1774.427774 0.0427 MDMin: 61 22:50:25 -1774.427607 0.0476 MDMin: 62 22:50:25 -1774.427522 0.0507 MDMin: 63 22:50:25 -1774.427427 0.0546 MDMin: 64 22:50:25 -1774.427298 0.0605 MDMin: 65 22:50:25 -1774.427166 0.0676 MDMin: 66 22:50:26 -1774.427076 0.0732 MDMin: 67 22:50:26 -1774.427017 0.0772 MDMin: 68 22:50:26 -1774.426943 0.0823 MDMin: 69 22:50:26 -1774.426856 0.0880 MDMin: 70 22:50:26 -1774.426781 0.0964 MDMin: 71 22:50:27 -1774.426733 0.1108 MDMin: 72 22:50:27 -1774.426693 0.1251 MDMin: 73 22:50:27 -1774.426648 0.1450 MDMin: 74 22:50:27 -1774.426601 0.1697 MDMin: 75 22:50:27 -1774.426565 0.1925 MDMin: 76 22:50:28 -1774.426541 0.2092 MDMin: 77 22:50:28 -1774.426519 0.2242 MDMin: 78 22:50:28 -1774.426497 0.2371 MDMin: 79 22:50:28 -1774.426478 0.2420 MDMin: 80 22:50:28 -1774.426466 0.2379 MDMin: 81 22:50:29 -1774.426458 0.2287 MDMin: 82 22:50:29 -1774.426451 0.2113 MDMin: 83 22:50:29 -1774.426447 0.1847 MDMin: 84 22:50:29 -1774.426445 0.1603 MDMin: 85 22:50:30 -1774.426446 0.1434 MDMin: 86 22:50:30 -1774.426448 0.1226 MDMin: 87 22:50:30 -1774.426454 0.0987 MDMin: 88 22:50:30 -1774.426461 0.0825 MDMin: 89 22:50:30 -1774.426467 0.0742 MDMin: 90 22:50:30 -1774.426477 0.0626 MDMin: 91 22:50:31 -1774.426494 0.0487 MDMin: 92 22:50:31 -1774.426511 0.0392 MDMin: 93 22:50:31 -1774.426519 0.0358 MDMin: 94 22:50:31 -1774.426535 0.0304 MDMin: 95 22:50:32 -1774.426561 0.0255 MDMin: 96 22:50:32 -1774.426592 0.0266 MDMin: 97 22:50:32 -1774.426605 0.0269 MDMin: 98 22:50:32 -1774.426619 0.0272 MDMin: 99 22:50:32 -1774.426539 0.1384 MDMin: 100 22:50:32 -1774.426504 0.1391 MDMin: 101 22:50:33 -1774.426449 0.1368 MDMin: 102 22:50:33 -1774.426394 0.1249 MDMin: 103 22:50:33 -1774.426370 0.1001 MDMin: 104 22:50:33 -1774.426372 0.0920 MDMin: 105 22:50:34 -1774.426373 0.0890 MDMin: 106 22:50:34 -1774.426384 0.0787 MDMin: 107 22:50:34 -1774.426403 0.0679 MDMin: 108 22:50:34 -1774.426422 0.0607 MDMin: 109 22:50:34 -1774.426442 0.0548 MDMin: 110 22:50:35 -1774.426475 0.0472 MDMin: 111 22:50:35 -1774.426520 0.0392 MDMin: 112 22:50:35 -1774.426558 0.0342 MDMin: 113 22:50:35 -1774.426587 0.0311 MDMin: 114 22:50:35 -1774.426634 0.0275 MDMin: 115 22:50:36 -1774.426703 0.0281 MDMin: 116 22:50:36 -1774.426767 0.0286 MDMin: 117 22:50:36 -1774.426801 0.0288 MDMin: 118 22:50:36 -1774.426854 0.0292 MDMin: 119 22:50:36 -1774.426935 0.0296 MDMin: 120 22:50:37 -1774.427022 0.0300 MDMin: 121 22:50:37 -1774.427070 0.0302 MDMin: 122 22:50:37 -1774.427114 0.0304 MDMin: 123 22:50:37 -1774.427185 0.0307 MDMin: 124 22:50:37 -1774.427280 0.0311 MDMin: 125 22:50:37 -1774.427360 0.0314 MDMin: 126 22:50:38 -1774.427403 0.0316 MDMin: 127 22:50:38 -1774.427464 0.0318 MDMin: 128 22:50:38 -1774.427552 0.0322 MDMin: 129 22:50:38 -1774.427645 0.0326 MDMin: 130 22:50:38 -1774.427703 0.0328 MDMin: 131 22:50:39 -1774.427748 0.0330 MDMin: 132 22:50:39 -1774.427819 0.0334 MDMin: 133 22:50:39 -1774.427912 0.0339 MDMin: 134 22:50:39 -1774.427997 0.0344 MDMin: 135 22:50:39 -1774.428044 0.0348 MDMin: 136 22:50:40 -1774.428097 0.0352 MDMin: 137 22:50:40 -1774.428173 0.0358 MDMin: 138 22:50:40 -1774.428259 0.0365 MDMin: 139 22:50:40 -1774.428322 0.0372 MDMin: 140 22:50:41 -1774.428366 0.0377 MDMin: 141 22:50:41 -1774.428427 0.0384 MDMin: 142 22:50:41 -1774.428506 0.0395 MDMin: 143 22:50:41 -1774.428582 0.0407 MDMin: 144 22:50:42 -1774.428631 0.0416 MDMin: 145 22:50:42 -1774.428677 0.0425 MDMin: 146 22:50:42 -1774.428741 0.0439 MDMin: 147 22:50:42 -1774.428814 0.0458 MDMin: 148 22:50:42 -1774.428875 0.0475 MDMin: 149 22:50:42 -1774.428918 0.0490 MDMin: 150 22:50:43 -1774.428968 0.0509 MDMin: 151 22:50:43 -1774.429031 0.0536 MDMin: 152 22:50:43 -1774.429095 0.0567 MDMin: 153 22:50:43 -1774.429144 0.0596 MDMin: 154 22:50:43 -1774.429186 0.0624 MDMin: 155 22:50:43 -1774.429237 0.0663 MDMin: 156 22:50:44 -1774.429296 0.0716 MDMin: 157 22:50:44 -1774.429350 0.0774 MDMin: 158 22:50:44 -1774.429392 0.0828 MDMin: 159 22:50:44 -1774.429434 0.0888 MDMin: 160 22:50:44 -1774.429484 0.0968 MDMin: 161 22:50:44 -1774.429536 0.1063 MDMin: 162 22:50:45 -1774.429582 0.1157 MDMin: 163 22:50:45 -1774.429621 0.1246 MDMin: 164 22:50:45 -1774.429662 0.1346 MDMin: 165 22:50:45 -1774.429708 0.1460 MDMin: 166 22:50:45 -1774.429753 0.1571 MDMin: 167 22:50:45 -1774.429792 0.1660 MDMin: 168 22:50:46 -1774.429829 0.1730 MDMin: 169 22:50:46 -1774.429868 0.1782 MDMin: 170 22:50:46 -1774.429909 0.1801 MDMin: 171 22:50:46 -1774.429947 0.1779 MDMin: 172 22:50:46 -1774.429981 0.1725 MDMin: 173 22:50:47 -1774.430014 0.1637 MDMin: 174 22:50:47 -1774.430051 0.1508 MDMin: 175 22:50:47 -1774.430087 0.1361 MDMin: 176 22:50:47 -1774.430118 0.1231 MDMin: 177 22:50:47 -1774.430148 0.1107 MDMin: 178 22:50:47 -1774.430181 0.0972 MDMin: 179 22:50:48 -1774.430215 0.0842 MDMin: 180 22:50:48 -1774.430244 0.0740 MDMin: 181 22:50:48 -1774.430270 0.0655 MDMin: 182 22:50:48 -1774.430300 0.0568 MDMin: 183 22:50:49 -1774.430331 0.0484 MDMin: 184 22:50:49 -1774.430359 0.0418 MDMin: 185 22:50:49 -1774.430383 0.0369 MDMin: 186 22:50:49 -1774.430409 0.0320 MDMin: 187 22:50:49 -1774.430438 0.0299 MDMin: 188 22:50:50 -1774.430465 0.0301 MDMin: 189 22:50:50 -1774.430486 0.0303 MDMin: 190 22:50:50 -1774.430508 0.0304 MDMin: 191 22:50:50 -1774.430535 0.0304 MDMin: 192 22:50:50 -1774.430561 0.0304 MDMin: 193 22:50:51 -1774.430580 0.0304 MDMin: 194 22:50:51 -1774.430599 0.0303 MDMin: 195 22:50:51 -1774.430624 0.0301 MDMin: 196 22:50:51 -1774.430649 0.0300 MDMin: 197 22:50:51 -1774.430667 0.0298 MDMin: 198 22:50:51 -1774.430683 0.0297 MDMin: 199 22:50:51 -1774.430704 0.0294 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1774.519229 Iterations: 15 Function evaluations: 30 Formation Energy: 1.71293079792 Migration Energy: 0.537368416337 Calculating Size 7 ... Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Step Time Energy fmax MDMin: 0 22:50:54 -2821.303633 0.6771 MDMin: 1 22:50:54 -2821.361659 0.5137 MDMin: 2 22:50:55 -2821.458148 0.3015 MDMin: 3 22:50:55 -2821.505507 0.1568 MDMin: 4 22:50:55 -2821.517789 0.1074 MDMin: 5 22:50:55 -2821.520571 0.1027 MDMin: 6 22:50:56 -2821.523468 0.0950 MDMin: 7 22:50:56 -2821.524543 0.0890 MDMin: 8 22:50:56 -2821.525380 0.0757 MDMin: 9 22:50:57 -2821.526162 0.0661 MDMin: 10 22:50:57 -2821.526538 0.0653 MDMin: 11 22:50:57 -2821.526688 0.0582 MDMin: 12 22:50:58 -2821.526978 0.0524 MDMin: 13 22:50:58 -2821.527303 0.0545 MDMin: 14 22:50:58 -2821.527457 0.0441 MDMin: 15 22:50:59 -2821.527548 0.0430 MDMin: 16 22:50:59 -2821.527701 0.0429 MDMin: 17 22:50:59 -2821.527859 0.0454 MDMin: 18 22:50:59 -2821.527924 0.0484 MDMin: 19 22:51:00 -2821.527963 0.0416 MDMin: 20 22:51:00 -2821.527999 0.0497 MDMin: 21 22:51:00 -2821.528041 0.0394 MDMin: 22 22:51:01 -2821.528070 0.0505 MDMin: 23 22:51:01 -2821.528096 0.0388 MDMin: 24 22:51:01 -2821.528122 0.0380 MDMin: 25 22:51:01 -2821.528160 0.0503 MDMin: 26 22:51:02 -2821.528176 0.0403 MDMin: 27 22:51:02 -2821.528190 0.0410 MDMin: 28 22:51:02 -2821.528214 0.0485 MDMin: 29 22:51:02 -2821.528222 0.0452 MDMin: 30 22:51:02 -2821.528230 0.0464 MDMin: 31 22:51:03 -2821.528246 0.0497 MDMin: 32 22:51:03 -2821.528264 0.0575 MDMin: 33 22:51:03 -2821.528274 0.0524 MDMin: 34 22:51:03 -2821.528277 0.0480 MDMin: 35 22:51:04 -2821.528284 0.0420 MDMin: 36 22:51:04 -2821.528281 0.0684 MDMin: 37 22:51:04 -2821.528283 0.0691 MDMin: 38 22:51:04 -2821.528286 0.0714 MDMin: 39 22:51:05 -2821.528285 0.0488 MDMin: 40 22:51:05 -2821.528284 0.0784 MDMin: 41 22:51:05 -2821.528282 0.0485 MDMin: 42 22:51:05 -2821.528281 0.0809 MDMin: 43 22:51:05 -2821.528279 0.0485 MDMin: 44 22:51:06 -2821.528278 0.0819 MDMin: 45 22:51:06 -2821.528276 0.0488 MDMin: 46 22:51:06 -2821.528273 0.0824 MDMin: 47 22:51:06 -2821.528272 0.0838 MDMin: 48 22:51:06 -2821.528266 0.0501 MDMin: 49 22:51:07 -2821.528264 0.0500 MDMin: 50 22:51:07 -2821.528258 0.0855 MDMin: 51 22:51:07 -2821.528256 0.0505 MDMin: 52 22:51:08 -2821.528252 0.0848 MDMin: 53 22:51:08 -2821.528250 0.0860 MDMin: 54 22:51:08 -2821.528243 0.0528 MDMin: 55 22:51:08 -2821.528240 0.0527 MDMin: 56 22:51:08 -2821.528231 0.0526 MDMin: 57 22:51:09 -2821.528210 0.0775 MDMin: 58 22:51:09 -2821.528209 0.0781 MDMin: 59 22:51:09 -2821.528202 0.0796 MDMin: 60 22:51:09 -2821.528183 0.0579 MDMin: 61 22:51:10 -2821.528180 0.0577 MDMin: 62 22:51:10 -2821.528167 0.0574 MDMin: 63 22:51:10 -2821.528140 0.0594 MDMin: 64 22:51:10 -2821.528097 0.0666 MDMin: 65 22:51:10 -2821.528043 0.0768 MDMin: 66 22:51:11 -2821.527984 0.0838 MDMin: 67 22:51:11 -2821.527925 0.1169 MDMin: 68 22:51:11 -2821.527894 0.1425 MDMin: 69 22:51:11 -2821.527887 0.1491 MDMin: 70 22:51:12 -2821.527865 0.1697 MDMin: 71 22:51:12 -2821.527844 0.1887 MDMin: 72 22:51:12 -2821.527828 0.2020 MDMin: 73 22:51:13 -2821.527813 0.2133 MDMin: 74 22:51:13 -2821.527795 0.2235 MDMin: 75 22:51:13 -2821.527775 0.2281 MDMin: 76 22:51:13 -2821.527757 0.2256 MDMin: 77 22:51:14 -2821.527743 0.2187 MDMin: 78 22:51:14 -2821.527727 0.2055 MDMin: 79 22:51:14 -2821.527707 0.1843 MDMin: 80 22:51:15 -2821.527690 0.1628 MDMin: 81 22:51:15 -2821.527677 0.1466 MDMin: 82 22:51:15 -2821.527662 0.1279 MDMin: 83 22:51:16 -2821.527642 0.1061 MDMin: 84 22:51:16 -2821.527618 0.0400 MDMin: 85 22:51:17 -2821.527548 0.0376 MDMin: 86 22:51:17 -2821.527375 0.0343 MDMin: 87 22:51:17 -2821.527116 0.0292 MDMin: 88 22:51:18 -2821.526836 0.0275 MDMin: 89 22:51:18 -2821.526736 0.0287 MDMin: 90 22:51:19 -2821.526697 0.0293 MDMin: 91 22:51:19 -2821.526582 0.0309 MDMin: 92 22:51:19 -2821.526443 0.0331 MDMin: 93 22:51:20 -2821.526336 0.0351 MDMin: 94 22:51:20 -2821.526283 0.0361 MDMin: 95 22:51:20 -2821.526214 0.0375 MDMin: 96 22:51:21 -2821.526125 0.0392 MDMin: 97 22:51:21 -2821.526045 0.0406 MDMin: 98 22:51:21 -2821.526003 0.0412 MDMin: 99 22:51:22 -2821.525971 0.0416 MDMin: 100 22:51:22 -2821.525928 0.0430 MDMin: 101 22:51:22 -2821.525883 0.0504 MDMin: 102 22:51:22 -2821.525850 0.0580 MDMin: 103 22:51:23 -2821.525835 0.0631 MDMin: 104 22:51:23 -2821.525820 0.0694 MDMin: 105 22:51:24 -2821.525806 0.0789 MDMin: 106 22:51:24 -2821.525795 0.0911 MDMin: 107 22:51:24 -2821.525792 0.1023 MDMin: 108 22:51:25 -2821.525792 0.1115 MDMin: 109 22:51:25 -2821.525794 0.1233 MDMin: 110 22:51:26 -2821.525801 0.1388 MDMin: 111 22:51:26 -2821.525811 0.1548 MDMin: 112 22:51:26 -2821.525822 0.1669 MDMin: 113 22:51:27 -2821.525833 0.1763 MDMin: 114 22:51:27 -2821.525849 0.1848 MDMin: 115 22:51:28 -2821.525869 0.1891 MDMin: 116 22:51:28 -2821.525889 0.1869 MDMin: 117 22:51:28 -2821.525907 0.1809 MDMin: 118 22:51:28 -2821.525926 0.1705 MDMin: 119 22:51:29 -2821.525952 0.1530 MDMin: 120 22:51:29 -2821.525979 0.1334 MDMin: 121 22:51:29 -2821.526000 0.1195 MDMin: 122 22:51:30 -2821.526021 0.1059 MDMin: 123 22:51:30 -2821.526051 0.0889 MDMin: 124 22:51:30 -2821.526084 0.0730 MDMin: 125 22:51:31 -2821.526012 0.1494 MDMin: 126 22:51:31 -2821.525967 0.1477 MDMin: 127 22:51:31 -2821.525880 0.1401 MDMin: 128 22:51:31 -2821.525771 0.1207 MDMin: 129 22:51:32 -2821.525674 0.0878 MDMin: 130 22:51:32 -2821.525642 0.0655 MDMin: 131 22:51:32 -2821.525641 0.0630 MDMin: 132 22:51:32 -2821.525642 0.0526 MDMin: 133 22:51:33 -2821.525645 0.0505 MDMin: 134 22:51:33 -2821.525657 0.0427 MDMin: 135 22:51:33 -2821.525668 0.0391 MDMin: 136 22:51:33 -2821.525688 0.0337 MDMin: 137 22:51:34 -2821.525727 0.0270 MDMin: 138 22:51:34 -2821.525775 0.0273 MDMin: 139 22:51:34 -2821.525798 0.0275 MDMin: 140 22:51:34 -2821.525832 0.0278 MDMin: 141 22:51:35 -2821.525888 0.0282 MDMin: 142 22:51:35 -2821.525958 0.0286 MDMin: 143 22:51:35 -2821.526003 0.0288 MDMin: 144 22:51:35 -2821.526034 0.0290 MDMin: 145 22:51:36 -2821.526091 0.0292 MDMin: 146 22:51:36 -2821.526178 0.0295 MDMin: 147 22:51:36 -2821.526269 0.0299 MDMin: 148 22:51:37 -2821.526310 0.0300 MDMin: 149 22:51:37 -2821.526352 0.0302 MDMin: 150 22:51:37 -2821.526422 0.0304 MDMin: 151 22:51:37 -2821.526516 0.0307 MDMin: 152 22:51:38 -2821.526594 0.0310 MDMin: 153 22:51:38 -2821.526632 0.0312 MDMin: 154 22:51:38 -2821.526689 0.0314 MDMin: 155 22:51:38 -2821.526776 0.0318 MDMin: 156 22:51:39 -2821.526869 0.0323 MDMin: 157 22:51:39 -2821.526924 0.0326 MDMin: 158 22:51:39 -2821.526961 0.0328 MDMin: 159 22:51:39 -2821.527026 0.0332 MDMin: 160 22:51:40 -2821.527119 0.0338 MDMin: 161 22:51:40 -2821.527212 0.0345 MDMin: 162 22:51:40 -2821.527259 0.0350 MDMin: 163 22:51:40 -2821.527298 0.0354 MDMin: 164 22:51:40 -2821.527362 0.0360 MDMin: 165 22:51:41 -2821.527450 0.0371 MDMin: 166 22:51:41 -2821.527532 0.0382 MDMin: 167 22:51:41 -2821.527574 0.0389 MDMin: 168 22:51:41 -2821.527616 0.0396 MDMin: 169 22:51:42 -2821.527679 0.0409 MDMin: 170 22:51:42 -2821.527756 0.0426 MDMin: 171 22:51:42 -2821.527820 0.0442 MDMin: 172 22:51:42 -2821.527857 0.0454 MDMin: 173 22:51:43 -2821.527904 0.0469 MDMin: 174 22:51:43 -2821.527967 0.0493 MDMin: 175 22:51:43 -2821.528034 0.0522 MDMin: 176 22:51:43 -2821.528082 0.0548 MDMin: 177 22:51:44 -2821.528118 0.0569 MDMin: 178 22:51:44 -2821.528166 0.0602 MDMin: 179 22:51:44 -2821.528227 0.0649 MDMin: 180 22:51:44 -2821.528283 0.0703 MDMin: 181 22:51:45 -2821.528323 0.0748 MDMin: 182 22:51:45 -2821.528360 0.0796 MDMin: 183 22:51:45 -2821.528408 0.0864 MDMin: 184 22:51:45 -2821.528461 0.0950 MDMin: 185 22:51:46 -2821.528508 0.1037 MDMin: 186 22:51:46 -2821.528544 0.1112 MDMin: 187 22:51:46 -2821.528582 0.1195 MDMin: 188 22:51:47 -2821.528627 0.1299 MDMin: 189 22:51:47 -2821.528673 0.1409 MDMin: 190 22:51:47 -2821.528712 0.1498 MDMin: 191 22:51:48 -2821.528745 0.1569 MDMin: 192 22:51:48 -2821.528782 0.1631 MDMin: 193 22:51:48 -2821.528823 0.1675 MDMin: 194 22:51:49 -2821.528862 0.1683 MDMin: 195 22:51:49 -2821.528894 0.1660 MDMin: 196 22:51:49 -2821.528925 0.1609 MDMin: 197 22:51:50 -2821.528960 0.1519 MDMin: 198 22:51:50 -2821.528997 0.1394 MDMin: 199 22:51:50 -2821.529028 0.1275 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2821.618515 Iterations: 15 Function evaluations: 30 Formation Energy: 1.71272720666 Migration Energy: 0.536801809364 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5381601867163681, 1.7133935911585922] [6, 0.5373684163373582, 1.712930797915078] [7, 0.5368018093636238, 1.7127272066641126] [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: [0.5381601867163681, 0.5373684163373582] Fitting Results: (array([0.53628082, 0.23492088]), 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: [0.5373684163373582, 0.5368018093636238] Fitting Results: (array([0.53583813, 0.33054155]), 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: [0.5381601867163681, 0.5373684163373582, 0.5368018093636238] Fitting Results: (array([0.53608236, 0.26267612]), array([7.60116809e-09]), 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: [1.7133935911585922, 1.712930797915078] Fitting Results: (array([1.71229509, 0.13731228]), 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: [1.712930797915078, 1.7127272066641126] Fitting Results: (array([1.71238094, 0.11876904]), 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: [1.7133935911585922, 1.712930797915078, 1.7127272066641126] Fitting Results: (array([1.71233358, 0.13192985]), array([2.85856346e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5358381313610519, 0.00024449979952923456] Vacancy Formation Energy: [1.7123809412294004, 4.804827888970827e-05] FIRE Uncertainty: 8.08760023574e-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" 0.5358381313610519 "source-unit" "eV" "source-std-uncert-value" 0.00024449979952923456 } "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" 2.8553246259700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553246259700003 "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" 1.7123809412294004 "source-unit" "eV" "source-std-uncert-value" 4.804827888970827e-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" 2.8553246259700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8553246259700003 "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" -8.24487020146563 "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" 2.8553246259700003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8553246259700003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8553246259700003 "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 Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000 Using Fe Mendelev potential atomic number is: 26.000000000000000