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: Rb LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 bcc [4.8430149257183075] 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 11:36:51 -923.004393 2.6288 MDMin: 1 11:36:52 -923.662023 1.4350 MDMin: 2 11:36:52 -924.119203 0.5104 MDMin: 3 11:36:53 -924.261721 0.3229 MDMin: 4 11:36:53 -924.372668 0.2345 MDMin: 5 11:36:54 -924.470650 0.1778 MDMin: 6 11:36:55 -924.482748 0.3752 MDMin: 7 11:36:57 -924.527508 0.1991 MDMin: 8 11:36:59 -924.546355 0.1774 MDMin: 9 11:37:00 -924.556791 0.0898 MDMin: 10 11:37:01 -924.567530 0.0836 MDMin: 11 11:37:01 -924.577929 0.0794 MDMin: 12 11:37:02 -924.584838 0.0857 MDMin: 13 11:37:02 -924.590696 0.0836 MDMin: 14 11:37:02 -924.595581 0.0720 MDMin: 15 11:37:03 -924.599295 0.0705 MDMin: 16 11:37:05 -924.602655 0.0688 MDMin: 17 11:37:06 -924.602590 0.0876 MDMin: 18 11:37:06 -924.605870 0.0679 MDMin: 19 11:37:07 -924.608877 0.0661 MDMin: 20 11:37:08 -924.610124 0.0655 MDMin: 21 11:37:09 -924.611241 0.0656 MDMin: 22 11:37:11 -924.610344 0.0865 MDMin: 23 11:37:12 -924.611033 0.0951 MDMin: 24 11:37:13 -924.613586 0.0695 MDMin: 25 11:37:14 -924.614012 0.0715 MDMin: 26 11:37:16 -924.614492 0.0751 MDMin: 27 11:37:17 -924.614815 0.1033 MDMin: 28 11:37:19 -924.614983 0.1631 MDMin: 29 11:37:20 -924.615245 0.0844 MDMin: 30 11:37:22 -924.615416 0.0873 MDMin: 31 11:37:23 -924.615592 0.0910 MDMin: 32 11:37:24 -924.615678 0.1477 MDMin: 33 11:37:25 -924.615812 0.0952 MDMin: 34 11:37:26 -924.615873 0.0955 MDMin: 35 11:37:26 -924.615949 0.1014 MDMin: 36 11:37:28 -924.616031 0.1227 MDMin: 37 11:37:29 -924.616088 0.1416 MDMin: 38 11:37:30 -924.616119 0.1491 MDMin: 39 11:37:31 -924.616151 0.1567 MDMin: 40 11:37:31 -924.616185 0.1652 MDMin: 41 11:37:32 -924.616225 0.1696 MDMin: 42 11:37:34 -924.616249 0.1680 MDMin: 43 11:37:35 -924.616261 0.1649 MDMin: 44 11:37:37 -924.616281 0.1594 MDMin: 45 11:37:38 -924.616308 0.1469 MDMin: 46 11:37:39 -924.616332 0.1310 MDMin: 47 11:37:41 -924.616342 0.1232 MDMin: 48 11:37:42 -924.616354 0.1140 MDMin: 49 11:37:43 -924.616367 0.1003 MDMin: 50 11:37:44 -924.616388 0.0852 MDMin: 51 11:37:45 -924.616396 0.0790 MDMin: 52 11:37:46 -924.616400 0.0724 MDMin: 53 11:37:47 -924.616408 0.0655 MDMin: 54 11:37:48 -924.616416 0.0575 MDMin: 55 11:37:49 -924.616431 0.0481 MDMin: 56 11:37:50 -924.616436 0.0842 MDMin: 57 11:37:52 -924.616449 0.0439 MDMin: 58 11:37:52 -924.616452 0.0439 MDMin: 59 11:37:53 -924.616456 0.0473 MDMin: 60 11:37:55 -924.616463 0.0530 MDMin: 61 11:37:55 -924.616471 0.0616 MDMin: 62 11:37:56 -924.616477 0.1318 MDMin: 63 11:37:58 -924.616480 0.1253 MDMin: 64 11:37:59 -924.616482 0.0803 MDMin: 65 11:38:00 -924.616485 0.0876 MDMin: 66 11:38:01 -924.616490 0.0991 MDMin: 67 11:38:02 -924.616495 0.1147 MDMin: 68 11:38:03 -924.616501 0.1469 MDMin: 69 11:38:04 -924.616505 0.2044 MDMin: 70 11:38:06 -924.616505 0.2925 MDMin: 71 11:38:07 -924.616511 0.2349 MDMin: 72 11:38:08 -924.616514 0.2526 MDMin: 73 11:38:09 -924.616517 0.2659 MDMin: 74 11:38:10 -924.616519 0.2697 MDMin: 75 11:38:12 -924.616522 0.2756 MDMin: 76 11:38:13 -924.616525 0.2707 MDMin: 77 11:38:14 -924.616527 0.2666 MDMin: 78 11:38:15 -924.616529 0.2549 MDMin: 79 11:38:17 -924.616532 0.2451 MDMin: 80 11:38:19 -924.616535 0.2280 MDMin: 81 11:38:20 -924.616537 0.2136 MDMin: 82 11:38:20 -924.616540 0.1957 MDMin: 83 11:38:22 -924.616542 0.1813 MDMin: 84 11:38:23 -924.616545 0.1635 MDMin: 85 11:38:24 -924.616549 0.1465 MDMin: 86 11:38:26 -924.616552 0.1325 MDMin: 87 11:38:27 -924.616555 0.1184 MDMin: 88 11:38:29 -924.616558 0.1066 MDMin: 89 11:38:30 -924.616562 0.0916 MDMin: 90 11:38:31 -924.616566 0.0840 MDMin: 91 11:38:32 -924.616569 0.0721 MDMin: 92 11:38:33 -924.616573 0.0666 MDMin: 93 11:38:34 -924.616578 0.0556 MDMin: 94 11:38:36 -924.616583 0.0532 MDMin: 95 11:38:37 -924.616587 0.0432 MDMin: 96 11:38:39 -924.616592 0.0422 MDMin: 97 11:38:40 -924.616599 0.0356 MDMin: 98 11:38:41 -924.616606 0.0519 MDMin: 99 11:38:43 -924.616612 0.0323 MDMin: 100 11:38:44 -924.616618 0.0312 MDMin: 101 11:38:46 -924.616626 0.0319 MDMin: 102 11:38:47 -924.616636 0.0478 MDMin: 103 11:38:48 -924.616644 0.0350 MDMin: 104 11:38:49 -924.616651 0.0334 MDMin: 105 11:38:50 -924.616661 0.0333 MDMin: 106 11:38:51 -924.616675 0.0404 MDMin: 107 11:38:52 -924.616689 0.0420 MDMin: 108 11:38:52 -924.616699 0.0351 MDMin: 109 11:38:53 -924.616711 0.0328 MDMin: 110 11:38:55 -924.616728 0.0326 MDMin: 111 11:38:56 -924.616749 0.0387 MDMin: 112 11:38:57 -924.616766 0.0506 MDMin: 113 11:38:58 -924.616779 0.0313 MDMin: 114 11:39:00 -924.616800 0.0309 MDMin: 115 11:39:01 -924.616830 0.0302 MDMin: 116 11:39:02 -924.616862 0.0611 MDMin: 117 11:39:03 -924.616882 0.0292 MDMin: 118 11:39:04 -924.616905 0.0288 MDMin: 119 11:39:05 -924.616941 0.0282 MDMin: 120 11:39:06 -924.616989 0.0484 MDMin: 121 11:39:08 -924.617028 0.0472 MDMin: 122 11:39:09 -924.617053 0.0267 MDMin: 123 11:39:10 -924.617096 0.0263 MDMin: 124 11:39:11 -924.617164 0.0317 MDMin: 125 11:39:12 -924.617246 0.0572 MDMin: 126 11:39:13 -924.617291 0.0395 MDMin: 127 11:39:14 -924.617330 0.0244 MDMin: 128 11:39:15 -924.617403 0.0267 MDMin: 129 11:39:16 -924.617516 0.0288 MDMin: 130 11:39:17 -924.617638 0.0727 MDMin: 131 11:39:18 -924.617695 0.0236 MDMin: 132 11:39:20 -924.617768 0.0291 MDMin: 133 11:39:21 -924.617892 0.0239 MDMin: 134 11:39:23 -924.618053 0.0563 MDMin: 135 11:39:24 -924.618163 0.0566 MDMin: 136 11:39:25 -924.618226 0.0309 MDMin: 137 11:39:27 -924.618353 0.0284 MDMin: 138 11:39:29 -924.618584 0.0340 MDMin: 139 11:39:29 -924.618850 0.0828 MDMin: 140 11:39:30 -924.618984 0.0588 MDMin: 141 11:39:31 -924.619061 0.0336 MDMin: 142 11:39:32 -924.619272 0.0334 MDMin: 143 11:39:33 -924.619619 0.0350 MDMin: 144 11:39:33 -924.620181 0.0369 MDMin: 145 11:39:34 -924.620961 0.0347 MDMin: 146 11:39:35 -924.621793 0.1618 MDMin: 147 11:39:36 -924.622031 0.0531 MDMin: 148 11:39:37 -924.622182 0.0434 MDMin: 149 11:39:37 -924.622609 0.0412 MDMin: 150 11:39:39 -924.623314 0.0931 MDMin: 151 11:39:40 -924.623869 0.1702 MDMin: 152 11:39:42 -924.624130 0.0431 MDMin: 153 11:39:43 -924.624457 0.0474 MDMin: 154 11:39:44 -924.625131 0.0508 MDMin: 155 11:39:45 -924.625908 0.1431 MDMin: 156 11:39:46 -924.626252 0.1016 MDMin: 157 11:39:47 -924.626493 0.0538 MDMin: 158 11:39:48 -924.627190 0.0425 MDMin: 159 11:39:49 -924.628399 0.1057 MDMin: 160 11:39:51 -924.629387 0.2239 MDMin: 161 11:39:52 -924.629882 0.0684 MDMin: 162 11:39:54 -924.630487 0.0953 MDMin: 163 11:39:55 -924.631350 0.1595 MDMin: 164 11:39:56 -924.632049 0.1423 MDMin: 165 11:39:57 -924.632674 0.0774 MDMin: 166 11:39:59 -924.633621 0.0911 MDMin: 167 11:40:00 -924.634842 0.1476 MDMin: 168 11:40:01 -924.635841 0.1352 MDMin: 169 11:40:02 -924.636718 0.0810 MDMin: 170 11:40:03 -924.637916 0.0873 MDMin: 171 11:40:04 -924.639320 0.1351 MDMin: 172 11:40:05 -924.640456 0.1366 MDMin: 173 11:40:06 -924.641530 0.0871 MDMin: 174 11:40:07 -924.643024 0.1141 MDMin: 175 11:40:08 -924.644811 0.1443 MDMin: 176 11:40:09 -924.646375 0.1378 MDMin: 177 11:40:10 -924.647873 0.0880 MDMin: 178 11:40:11 -924.649800 0.1020 MDMin: 179 11:40:12 -924.652031 0.1451 MDMin: 180 11:40:13 -924.654055 0.1383 MDMin: 181 11:40:14 -924.656066 0.1148 MDMin: 182 11:40:15 -924.658588 0.1241 MDMin: 183 11:40:16 -924.661512 0.1554 MDMin: 184 11:40:17 -924.664306 0.1445 MDMin: 185 11:40:18 -924.667096 0.1214 MDMin: 186 11:40:19 -924.670428 0.1245 MDMin: 187 11:40:20 -924.674261 0.1454 MDMin: 188 11:40:21 -924.678076 0.1576 MDMin: 189 11:40:22 -924.681916 0.1269 MDMin: 190 11:40:23 -924.686349 0.1457 MDMin: 191 11:40:24 -924.691453 0.1512 MDMin: 192 11:40:25 -924.696734 0.1746 MDMin: 193 11:40:25 -924.702103 0.1493 MDMin: 194 11:40:27 -924.708106 0.1595 MDMin: 195 11:40:28 -924.714974 0.1699 MDMin: 196 11:40:29 -924.722306 0.1882 MDMin: 197 11:40:30 -924.729870 0.1775 MDMin: 198 11:40:31 -924.738120 0.1803 MDMin: 199 11:40:32 -924.747452 0.1893 MDMin: 200 11:40:32 -924.757634 0.2107 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 924.751177 Iterations: 15 Function evaluations: 30 Formation Energy: 2.505890695772109 Migration Energy: 0.8554421708995505 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:40:39 -1601.582446 2.7463 MDMin: 1 11:40:40 -1602.305927 1.4493 MDMin: 2 11:40:41 -1602.781650 0.5325 MDMin: 3 11:40:42 -1602.940099 0.4346 MDMin: 4 11:40:43 -1603.058761 0.3161 MDMin: 5 11:40:44 -1603.161997 0.1757 MDMin: 6 11:40:45 -1603.172027 0.3970 MDMin: 7 11:40:46 -1603.218942 0.2229 MDMin: 8 11:40:47 -1603.240447 0.1820 MDMin: 9 11:40:47 -1603.250624 0.1010 MDMin: 10 11:40:49 -1603.262842 0.0855 MDMin: 11 11:40:49 -1603.274883 0.0798 MDMin: 12 11:40:50 -1603.284446 0.0964 MDMin: 13 11:40:52 -1603.291297 0.1004 MDMin: 14 11:40:53 -1603.298087 0.0691 MDMin: 15 11:40:54 -1603.303191 0.0660 MDMin: 16 11:40:55 -1603.308420 0.0626 MDMin: 17 11:40:56 -1603.310260 0.0849 MDMin: 18 11:40:57 -1603.314363 0.0666 MDMin: 19 11:40:58 -1603.317934 0.0563 MDMin: 20 11:40:59 -1603.320091 0.0549 MDMin: 21 11:41:00 -1603.322423 0.0540 MDMin: 22 11:41:01 -1603.322498 0.0651 MDMin: 23 11:41:02 -1603.322324 0.1056 MDMin: 24 11:41:03 -1603.326792 0.0546 MDMin: 25 11:41:04 -1603.327699 0.0554 MDMin: 26 11:41:05 -1603.328683 0.0570 MDMin: 27 11:41:06 -1603.328922 0.0587 MDMin: 28 11:41:07 -1603.327145 0.1164 MDMin: 29 11:41:09 -1603.330859 0.0604 MDMin: 30 11:41:10 -1603.331269 0.0610 MDMin: 31 11:41:11 -1603.331802 0.0618 MDMin: 32 11:41:11 -1603.332336 0.0887 MDMin: 33 11:41:13 -1603.332636 0.1517 MDMin: 34 11:41:14 -1603.332768 0.0636 MDMin: 35 11:41:15 -1603.332980 0.0687 MDMin: 36 11:41:16 -1603.333284 0.0764 MDMin: 37 11:41:17 -1603.333594 0.0828 MDMin: 38 11:41:18 -1603.333807 0.1558 MDMin: 39 11:41:18 -1603.333923 0.0858 MDMin: 40 11:41:20 -1603.334030 0.0890 MDMin: 41 11:41:21 -1603.334172 0.0934 MDMin: 42 11:41:21 -1603.334327 0.0975 MDMin: 43 11:41:22 -1603.334426 0.1274 MDMin: 44 11:41:23 -1603.334475 0.0995 MDMin: 45 11:41:24 -1603.334548 0.1146 MDMin: 46 11:41:25 -1603.334644 0.1367 MDMin: 47 11:41:26 -1603.334748 0.1599 MDMin: 48 11:41:27 -1603.334803 0.1672 MDMin: 49 11:41:28 -1603.334830 0.1708 MDMin: 50 11:41:29 -1603.334883 0.1752 MDMin: 51 11:41:30 -1603.334958 0.1749 MDMin: 52 11:41:31 -1603.335048 0.1591 MDMin: 53 11:41:31 -1603.335102 0.2201 MDMin: 54 11:41:32 -1603.335111 0.1383 MDMin: 55 11:41:34 -1603.335143 0.1255 MDMin: 56 11:41:35 -1603.335155 0.1176 MDMin: 57 11:41:36 -1603.335186 0.1064 MDMin: 58 11:41:38 -1603.335226 0.0905 MDMin: 59 11:41:39 -1603.335260 0.1042 MDMin: 60 11:41:40 -1603.335273 0.0720 MDMin: 61 11:41:42 -1603.335293 0.0641 MDMin: 62 11:41:42 -1603.335320 0.0590 MDMin: 63 11:41:43 -1603.335350 0.0716 MDMin: 64 11:41:44 -1603.335368 0.0760 MDMin: 65 11:41:45 -1603.335378 0.0393 MDMin: 66 11:41:46 -1603.335393 0.0401 MDMin: 67 11:41:47 -1603.335415 0.0426 MDMin: 68 11:41:48 -1603.335437 0.0957 MDMin: 69 11:41:49 -1603.335452 0.1340 MDMin: 70 11:41:50 -1603.335460 0.0475 MDMin: 71 11:41:51 -1603.335471 0.0510 MDMin: 72 11:41:51 -1603.335487 0.0643 MDMin: 73 11:41:52 -1603.335503 0.1360 MDMin: 74 11:41:53 -1603.335515 0.1925 MDMin: 75 11:41:54 -1603.335522 0.0770 MDMin: 76 11:41:55 -1603.335531 0.0809 MDMin: 77 11:41:56 -1603.335543 0.1062 MDMin: 78 11:41:57 -1603.335556 0.1995 MDMin: 79 11:41:57 -1603.335566 0.2074 MDMin: 80 11:41:58 -1603.335573 0.1233 MDMin: 81 11:41:59 -1603.335582 0.1321 MDMin: 82 11:42:00 -1603.335593 0.1637 MDMin: 83 11:42:01 -1603.335605 0.2227 MDMin: 84 11:42:02 -1603.335614 0.2253 MDMin: 85 11:42:02 -1603.335622 0.2267 MDMin: 86 11:42:03 -1603.335632 0.2404 MDMin: 87 11:42:04 -1603.335645 0.2575 MDMin: 88 11:42:05 -1603.335658 0.2530 MDMin: 89 11:42:06 -1603.335667 0.2645 MDMin: 90 11:42:07 -1603.335678 0.2503 MDMin: 91 11:42:07 -1603.335693 0.2566 MDMin: 92 11:42:08 -1603.335710 0.2190 MDMin: 93 11:42:08 -1603.335723 0.2308 MDMin: 94 11:42:09 -1603.335735 0.2014 MDMin: 95 11:42:09 -1603.335754 0.1966 MDMin: 96 11:42:10 -1603.335778 0.1517 MDMin: 97 11:42:11 -1603.335801 0.1591 MDMin: 98 11:42:11 -1603.335815 0.1332 MDMin: 99 11:42:12 -1603.335840 0.1235 MDMin: 100 11:42:12 -1603.335882 0.0908 MDMin: 101 11:42:13 -1603.335931 0.0961 MDMin: 102 11:42:14 -1603.335952 0.0715 MDMin: 103 11:42:14 -1603.335989 0.0648 MDMin: 104 11:42:15 -1603.336054 0.0504 MDMin: 105 11:42:16 -1603.336147 0.0738 MDMin: 106 11:42:16 -1603.336201 0.0701 MDMin: 107 11:42:17 -1603.336229 0.0337 MDMin: 108 11:42:18 -1603.336302 0.0311 MDMin: 109 11:42:19 -1603.336426 0.0393 MDMin: 110 11:42:20 -1603.336591 0.0656 MDMin: 111 11:42:21 -1603.336685 0.0585 MDMin: 112 11:42:22 -1603.336744 0.0362 MDMin: 113 11:42:23 -1603.336881 0.0369 MDMin: 114 11:42:24 -1603.337122 0.0375 MDMin: 115 11:42:25 -1603.337513 0.0385 MDMin: 116 11:42:26 -1603.338059 0.1044 MDMin: 117 11:42:27 -1603.338306 0.0806 MDMin: 118 11:42:28 -1603.338394 0.0401 MDMin: 119 11:42:28 -1603.338694 0.0412 MDMin: 120 11:42:29 -1603.339114 0.0469 MDMin: 121 11:42:29 -1603.339574 0.0703 MDMin: 122 11:42:29 -1603.339972 0.0532 MDMin: 123 11:42:30 -1603.340355 0.0413 MDMin: 124 11:42:30 -1603.340894 0.0399 MDMin: 125 11:42:31 -1603.341660 0.0603 MDMin: 126 11:42:32 -1603.342405 0.0711 MDMin: 127 11:42:33 -1603.343046 0.0510 MDMin: 128 11:42:33 -1603.343779 0.0408 MDMin: 129 11:42:34 -1603.344852 0.0517 MDMin: 130 11:42:34 -1603.346114 0.0740 MDMin: 131 11:42:35 -1603.347318 0.0712 MDMin: 132 11:42:36 -1603.348384 0.0534 MDMin: 133 11:42:37 -1603.349768 0.0495 MDMin: 134 11:42:38 -1603.351683 0.0747 MDMin: 135 11:42:38 -1603.353746 0.0952 MDMin: 136 11:42:39 -1603.355553 0.0902 MDMin: 137 11:42:39 -1603.357439 0.0662 MDMin: 138 11:42:40 -1603.360013 0.0870 MDMin: 139 11:42:41 -1603.363150 0.1212 MDMin: 140 11:42:42 -1603.366262 0.1510 MDMin: 141 11:42:42 -1603.369077 0.1189 MDMin: 142 11:42:43 -1603.372427 0.1231 MDMin: 143 11:42:43 -1603.376766 0.1635 MDMin: 144 11:42:44 -1603.381577 0.2241 MDMin: 145 11:42:44 -1603.386002 0.2141 MDMin: 146 11:42:45 -1603.390604 0.1881 MDMin: 147 11:42:45 -1603.396421 0.2209 MDMin: 148 11:42:45 -1603.403346 0.2929 MDMin: 149 11:42:46 -1603.410242 0.3210 MDMin: 150 11:42:46 -1603.417013 0.2719 MDMin: 151 11:42:47 -1603.425051 0.2826 MDMin: 152 11:42:47 -1603.434864 0.3427 MDMin: 153 11:42:48 -1603.445408 0.3979 MDMin: 154 11:42:48 -1603.455902 0.3551 MDMin: 155 11:42:48 -1603.467571 0.3422 MDMin: 156 11:42:49 -1603.481588 0.3737 MDMin: 157 11:42:49 -1603.497393 0.4347 MDMin: 158 11:42:50 -1603.513803 0.4164 MDMin: 159 11:42:50 -1603.531462 0.4016 MDMin: 160 11:42:51 -1603.552036 0.4100 MDMin: 161 11:42:51 -1603.575790 0.4746 MDMin: 162 11:42:52 -1603.601629 0.4872 MDMin: 163 11:42:52 -1603.629443 0.5014 MDMin: 164 11:42:53 -1603.660842 0.4981 MDMin: 165 11:42:53 -1603.696984 0.5658 MDMin: 166 11:42:54 -1603.737418 0.5907 MDMin: 167 11:42:54 -1603.781564 0.6382 MDMin: 168 11:42:55 -1603.830450 0.6255 MDMin: 169 11:42:55 -1603.885802 0.6919 MDMin: 170 11:42:56 -1603.948219 0.7097 MDMin: 171 11:42:56 -1604.017307 0.7866 MDMin: 172 11:42:56 -1604.093372 0.7719 MDMin: 173 11:42:57 -1604.178005 0.8448 MDMin: 174 11:42:57 -1604.272642 0.8430 MDMin: 175 11:42:58 -1604.377556 0.9405 MDMin: 176 11:42:58 -1604.492594 0.9176 MDMin: 177 11:42:59 -1604.618332 1.0005 MDMin: 178 11:42:59 -1604.755542 0.9487 MDMin: 179 11:42:59 -1604.889394 1.0181 MDMin: 180 11:43:00 -1604.958641 0.9714 MDMin: 181 11:43:00 -1605.031979 0.9672 MDMin: 182 11:43:01 -1605.110697 0.9949 MDMin: 183 11:43:01 -1605.195565 1.0623 MDMin: 184 11:43:01 -1605.286635 1.1123 MDMin: 185 11:43:02 -1605.384144 1.1303 MDMin: 186 11:43:02 -1605.481660 1.1339 MDMin: 187 11:43:03 -1605.584258 1.1852 MDMin: 188 11:43:03 -1605.695247 1.2581 MDMin: 189 11:43:03 -1605.814871 1.3120 MDMin: 190 11:43:04 -1605.943320 1.3421 MDMin: 191 11:43:04 -1606.080875 1.3455 MDMin: 192 11:43:05 -1606.228039 1.3319 MDMin: 193 11:43:05 -1606.385282 1.3035 MDMin: 194 11:43:06 -1606.552993 1.3239 MDMin: 195 11:43:06 -1606.731396 1.3968 MDMin: 196 11:43:06 -1606.920716 1.4543 MDMin: 197 11:43:07 -1607.121022 1.4959 MDMin: 198 11:43:07 -1607.332427 1.5235 MDMin: 199 11:43:08 -1607.554895 1.5358 MDMin: 200 11:43:08 -1607.788261 1.5333 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1609.415022 Iterations: 19 Function evaluations: 38 Formation Energy: 2.151954731134083 Migration Energy: -5.075041525082497 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:43:11 -2548.801026 2.8718 MDMin: 1 11:43:12 -2549.594091 1.4593 MDMin: 2 11:43:12 -2550.100008 0.6018 MDMin: 3 11:43:12 -2550.276463 0.6358 MDMin: 4 11:43:13 -2550.401742 0.4667 MDMin: 5 11:43:13 -2550.504344 0.2691 MDMin: 6 11:43:13 -2550.504199 0.4875 MDMin: 7 11:43:14 -2550.560031 0.2521 MDMin: 8 11:43:14 -2550.584017 0.1981 MDMin: 9 11:43:14 -2550.599608 0.1684 MDMin: 10 11:43:15 -2550.615262 0.1449 MDMin: 11 11:43:15 -2550.631549 0.1243 MDMin: 12 11:43:16 -2550.643368 0.1505 MDMin: 13 11:43:16 -2550.654786 0.0945 MDMin: 14 11:43:16 -2550.662983 0.0835 MDMin: 15 11:43:17 -2550.671596 0.0736 MDMin: 16 11:43:17 -2550.679849 0.1002 MDMin: 17 11:43:18 -2550.684871 0.1199 MDMin: 18 11:43:18 -2550.692496 0.0560 MDMin: 19 11:43:18 -2550.697321 0.0532 MDMin: 20 11:43:19 -2550.702968 0.0577 MDMin: 21 11:43:19 -2550.705950 0.1098 MDMin: 22 11:43:19 -2550.709707 0.1110 MDMin: 23 11:43:20 -2550.715116 0.0457 MDMin: 24 11:43:20 -2550.718227 0.0457 MDMin: 25 11:43:21 -2550.722157 0.0437 MDMin: 26 11:43:21 -2550.724727 0.0855 MDMin: 27 11:43:21 -2550.720772 0.1690 MDMin: 28 11:43:22 -2550.730853 0.0426 MDMin: 29 11:43:22 -2550.732728 0.0430 MDMin: 30 11:43:23 -2550.734705 0.0443 MDMin: 31 11:43:23 -2550.734181 0.1072 MDMin: 32 11:43:23 -2550.734458 0.1218 MDMin: 33 11:43:24 -2550.739948 0.0465 MDMin: 34 11:43:24 -2550.741147 0.0472 MDMin: 35 11:43:24 -2550.742821 0.0481 MDMin: 36 11:43:25 -2550.744668 0.1023 MDMin: 37 11:43:25 -2550.745787 0.2724 MDMin: 38 11:43:26 -2550.746830 0.0678 MDMin: 39 11:43:26 -2550.747421 0.0522 MDMin: 40 11:43:26 -2550.748264 0.0544 MDMin: 41 11:43:27 -2550.749274 0.1270 MDMin: 42 11:43:27 -2550.750055 0.2086 MDMin: 43 11:43:27 -2550.750463 0.0751 MDMin: 44 11:43:28 -2550.750938 0.0636 MDMin: 45 11:43:28 -2550.751599 0.0973 MDMin: 46 11:43:29 -2550.752289 0.1765 MDMin: 47 11:43:29 -2550.752753 0.1886 MDMin: 48 11:43:30 -2550.753037 0.0722 MDMin: 49 11:43:30 -2550.753450 0.0738 MDMin: 50 11:43:31 -2550.753991 0.1011 MDMin: 51 11:43:31 -2550.754513 0.1908 MDMin: 52 11:43:31 -2550.754810 0.1286 MDMin: 53 11:43:32 -2550.755046 0.0771 MDMin: 54 11:43:32 -2550.755386 0.0766 MDMin: 55 11:43:32 -2550.755813 0.1148 MDMin: 56 11:43:33 -2550.756182 0.1981 MDMin: 57 11:43:33 -2550.756389 0.0908 MDMin: 58 11:43:34 -2550.756602 0.0789 MDMin: 59 11:43:34 -2550.756892 0.0830 MDMin: 60 11:43:34 -2550.757215 0.1465 MDMin: 61 11:43:35 -2550.757448 0.1486 MDMin: 62 11:43:35 -2550.757601 0.0860 MDMin: 63 11:43:36 -2550.757802 0.0871 MDMin: 64 11:43:36 -2550.758058 0.0951 MDMin: 65 11:43:36 -2550.758304 0.1651 MDMin: 66 11:43:37 -2550.758455 0.1078 MDMin: 67 11:43:37 -2550.758586 0.1003 MDMin: 68 11:43:38 -2550.758765 0.1058 MDMin: 69 11:43:38 -2550.758973 0.1277 MDMin: 70 11:43:38 -2550.759147 0.1638 MDMin: 71 11:43:39 -2550.759262 0.1215 MDMin: 72 11:43:39 -2550.759382 0.1249 MDMin: 73 11:43:40 -2550.759533 0.1284 MDMin: 74 11:43:40 -2550.759691 0.1708 MDMin: 75 11:43:40 -2550.759813 0.1658 MDMin: 76 11:43:41 -2550.759905 0.1301 MDMin: 77 11:43:41 -2550.760011 0.1276 MDMin: 78 11:43:41 -2550.760139 0.1521 MDMin: 79 11:43:42 -2550.760258 0.1890 MDMin: 80 11:43:42 -2550.760342 0.1548 MDMin: 81 11:43:42 -2550.760420 0.1524 MDMin: 82 11:43:43 -2550.760518 0.1622 MDMin: 83 11:43:43 -2550.760622 0.1799 MDMin: 84 11:43:43 -2550.760704 0.1719 MDMin: 85 11:43:44 -2550.760768 0.1607 MDMin: 86 11:43:44 -2550.760843 0.1629 MDMin: 87 11:43:44 -2550.760931 0.1487 MDMin: 88 11:43:45 -2550.761013 0.1655 MDMin: 89 11:43:45 -2550.761065 0.1353 MDMin: 90 11:43:45 -2550.761124 0.1341 MDMin: 91 11:43:46 -2550.761203 0.1145 MDMin: 92 11:43:46 -2550.761280 0.1396 MDMin: 93 11:43:46 -2550.761324 0.0963 MDMin: 94 11:43:47 -2550.761370 0.0962 MDMin: 95 11:43:47 -2550.761433 0.0791 MDMin: 96 11:43:48 -2550.761509 0.1016 MDMin: 97 11:43:48 -2550.761556 0.0911 MDMin: 98 11:43:48 -2550.761589 0.0637 MDMin: 99 11:43:49 -2550.761638 0.0523 MDMin: 100 11:43:49 -2550.761707 0.0593 MDMin: 101 11:43:50 -2550.761767 0.1121 MDMin: 102 11:43:50 -2550.761796 0.0454 MDMin: 103 11:43:50 -2550.761830 0.0411 MDMin: 104 11:43:51 -2550.761877 0.0494 MDMin: 105 11:43:51 -2550.761935 0.0998 MDMin: 106 11:43:52 -2550.761974 0.0993 MDMin: 107 11:43:52 -2550.761997 0.0452 MDMin: 108 11:43:52 -2550.762030 0.0413 MDMin: 109 11:43:53 -2550.762076 0.0772 MDMin: 110 11:43:53 -2550.762122 0.1296 MDMin: 111 11:43:53 -2550.762149 0.1238 MDMin: 112 11:43:54 -2550.762169 0.0487 MDMin: 113 11:43:54 -2550.762197 0.0609 MDMin: 114 11:43:55 -2550.762237 0.0927 MDMin: 115 11:43:55 -2550.762274 0.1874 MDMin: 116 11:43:55 -2550.762296 0.1364 MDMin: 117 11:43:56 -2550.762314 0.0774 MDMin: 118 11:43:56 -2550.762337 0.0771 MDMin: 119 11:43:57 -2550.762371 0.1496 MDMin: 120 11:43:57 -2550.762400 0.2321 MDMin: 121 11:43:57 -2550.762418 0.1747 MDMin: 122 11:43:58 -2550.762433 0.1061 MDMin: 123 11:43:58 -2550.762457 0.1352 MDMin: 124 11:43:58 -2550.762482 0.2110 MDMin: 125 11:43:59 -2550.762504 0.2862 MDMin: 126 11:43:59 -2550.762520 0.2060 MDMin: 127 11:44:00 -2550.762536 0.1638 MDMin: 128 11:44:00 -2550.762555 0.2017 MDMin: 129 11:44:00 -2550.762573 0.2921 MDMin: 130 11:44:01 -2550.762594 0.3397 MDMin: 131 11:44:01 -2550.762609 0.2427 MDMin: 132 11:44:01 -2550.762623 0.2258 MDMin: 133 11:44:02 -2550.762641 0.2783 MDMin: 134 11:44:02 -2550.762659 0.3801 MDMin: 135 11:44:03 -2550.762674 0.3469 MDMin: 136 11:44:03 -2550.762686 0.2773 MDMin: 137 11:44:04 -2550.762702 0.2684 MDMin: 138 11:44:04 -2550.762717 0.3546 MDMin: 139 11:44:04 -2550.762732 0.3836 MDMin: 140 11:44:05 -2550.762745 0.3223 MDMin: 141 11:44:06 -2550.762758 0.2520 MDMin: 142 11:44:06 -2550.762770 0.2975 MDMin: 143 11:44:07 -2550.762786 0.3397 MDMin: 144 11:44:07 -2550.762799 0.3191 MDMin: 145 11:44:07 -2550.762811 0.2181 MDMin: 146 11:44:08 -2550.762822 0.2205 MDMin: 147 11:44:08 -2550.762838 0.2570 MDMin: 148 11:44:09 -2550.762851 0.2710 MDMin: 149 11:44:09 -2550.762860 0.1880 MDMin: 150 11:44:10 -2550.762873 0.1552 MDMin: 151 11:44:10 -2550.762887 0.1722 MDMin: 152 11:44:11 -2550.762900 0.2094 MDMin: 153 11:44:11 -2550.762912 0.1393 MDMin: 154 11:44:12 -2550.762923 0.1089 MDMin: 155 11:44:12 -2550.762936 0.1167 MDMin: 156 11:44:13 -2550.762954 0.1529 MDMin: 157 11:44:13 -2550.762965 0.0946 MDMin: 158 11:44:14 -2550.762975 0.0692 MDMin: 159 11:44:14 -2550.762992 0.0793 MDMin: 160 11:44:15 -2550.763006 0.1235 MDMin: 161 11:44:15 -2550.763024 0.1051 MDMin: 162 11:44:15 -2550.763035 0.0559 MDMin: 163 11:44:16 -2550.763050 0.0596 MDMin: 164 11:44:16 -2550.763070 0.0981 MDMin: 165 11:44:17 -2550.763096 0.1338 MDMin: 166 11:44:17 -2550.763107 0.0653 MDMin: 167 11:44:18 -2550.763124 0.0540 MDMin: 168 11:44:18 -2550.763143 0.0781 MDMin: 169 11:44:18 -2550.763177 0.1185 MDMin: 170 11:44:19 -2550.763194 0.1206 MDMin: 171 11:44:19 -2550.763211 0.0533 MDMin: 172 11:44:20 -2550.763236 0.0540 MDMin: 173 11:44:20 -2550.763268 0.0690 MDMin: 174 11:44:20 -2550.763319 0.1579 MDMin: 175 11:44:21 -2550.763344 0.1014 MDMin: 176 11:44:21 -2550.763357 0.0529 MDMin: 177 11:44:22 -2550.763394 0.0522 MDMin: 178 11:44:22 -2550.763441 0.0514 MDMin: 179 11:44:23 -2550.763529 0.0582 MDMin: 180 11:44:23 -2550.763552 0.1987 MDMin: 181 11:44:23 -2550.763698 0.0924 MDMin: 182 11:44:24 -2550.763723 0.0467 MDMin: 183 11:44:24 -2550.763781 0.0465 MDMin: 184 11:44:25 -2550.763864 0.0617 MDMin: 185 11:44:25 -2550.763960 0.1448 MDMin: 186 11:44:26 -2550.764030 0.0932 MDMin: 187 11:44:26 -2550.764066 0.0430 MDMin: 188 11:44:26 -2550.764160 0.0422 MDMin: 189 11:44:27 -2550.764299 0.0411 MDMin: 190 11:44:27 -2550.764508 0.0697 MDMin: 191 11:44:28 -2550.764776 0.2399 MDMin: 192 11:44:28 -2550.764828 0.0553 MDMin: 193 11:44:28 -2550.764988 0.0719 MDMin: 194 11:44:29 -2550.765161 0.1305 MDMin: 195 11:44:29 -2550.765266 0.0686 MDMin: 196 11:44:30 -2550.765381 0.0543 MDMin: 197 11:44:30 -2550.765566 0.0661 MDMin: 198 11:44:31 -2550.765794 0.1302 MDMin: 199 11:44:31 -2550.765944 0.0934 MDMin: 200 11:44:32 -2550.766062 0.0471 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2550.753366 Iterations: 16 Function evaluations: 32 Formation Energy: 1.3901964522383423 Migration Energy: 1.0976801585838984 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8554421708995505, 2.505890695772109] [6, -5.075041525082497, 2.151954731134083] [7, 1.0976801585838984, 1.3901964522383423] [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: [0.8554421708995505, -5.075041525082497] Fitting Results: (array([ -13.22131034, 1759.59406364]), 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: [-5.075041525082497, 1.0976801585838984] Fitting Results: (array([ 11.59616743, -3600.98113464]), 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: [0.8554421708995505, -5.075041525082497, 1.0976801585838984] Fitting Results: (array([ -2.09569532, 203.61210376]), array([23.88908566]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.505890695772109, 2.151954731134083] Fitting Results: (array([ 1.66577896, 105.01396753]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.151954731134083, 1.3901964522383423] Fitting Results: (array([9.46075684e-02, 4.44386987e+02]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [2.505890695772109, 2.151954731134083, 1.3901964522383423] Fitting Results: (array([ 0.96142664, 203.52173519]), array([0.09574837]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [11.596167431591311, 13.691862747599712] Vacancy Formation Energy: [0.09460756844716124, 0.8668190693847913] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 11.596167431591311 "source-unit" "eV" "source-std-uncert-value" 13.691862747599712 } "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" 4.8430149257183075 "source-unit" "angstrom" } "host-b" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "host-c" { "source-value" 4.8430149257183075 "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" [ "Rb" ] } } { "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" 0.09460756844716124 "source-unit" "eV" "source-std-uncert-value" 0.8668190693847913 } "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" 4.8430149257183075 "source-unit" "angstrom" } "host-b" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "host-c" { "source-value" 4.8430149257183075 "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" [ "Rb" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.4547189558291045 "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" 4.8430149257183075 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.8430149257183075 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.8430149257183075 "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" [ "Rb" ] } } ]