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: Cs LennardJones612_UniversalShifted__MO_959249795837_002 bcc [5.37135506421] 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 02:28:41 -821.249483 2.1100 MDMin: 1 02:28:41 -821.705694 1.4037 MDMin: 2 02:28:41 -822.194061 0.3937 MDMin: 3 02:28:41 -822.373797 0.2658 MDMin: 4 02:28:41 -822.468330 0.2165 MDMin: 5 02:28:41 -822.520949 0.2184 MDMin: 6 02:28:41 -822.552303 0.1282 MDMin: 7 02:28:42 -822.580004 0.1085 MDMin: 8 02:28:42 -822.610413 0.0870 MDMin: 9 02:28:42 -822.637079 0.0675 MDMin: 10 02:28:42 -822.636467 0.1643 MDMin: 11 02:28:42 -822.659013 0.0602 MDMin: 12 02:28:42 -822.663352 0.0582 MDMin: 13 02:28:43 -822.667284 0.0564 MDMin: 14 02:28:43 -822.669765 0.0552 MDMin: 15 02:28:43 -822.671938 0.0544 MDMin: 16 02:28:43 -822.674303 0.0540 MDMin: 17 02:28:43 -822.675715 0.0535 MDMin: 18 02:28:43 -822.677051 0.0529 MDMin: 19 02:28:44 -822.678104 0.0528 MDMin: 20 02:28:44 -822.678685 0.0786 MDMin: 21 02:28:44 -822.679773 0.0528 MDMin: 22 02:28:44 -822.680252 0.0532 MDMin: 23 02:28:44 -822.680721 0.0547 MDMin: 24 02:28:44 -822.681176 0.0567 MDMin: 25 02:28:44 -822.681539 0.0768 MDMin: 26 02:28:45 -822.681751 0.0601 MDMin: 27 02:28:45 -822.681924 0.0617 MDMin: 28 02:28:45 -822.682113 0.0637 MDMin: 29 02:28:45 -822.682321 0.0663 MDMin: 30 02:28:45 -822.682491 0.0726 MDMin: 31 02:28:45 -822.682606 0.0708 MDMin: 32 02:28:46 -822.682681 0.0722 MDMin: 33 02:28:46 -822.682773 0.0738 MDMin: 34 02:28:46 -822.682867 0.0755 MDMin: 35 02:28:46 -822.682959 0.0765 MDMin: 36 02:28:46 -822.683019 0.0809 MDMin: 37 02:28:47 -822.683062 0.0901 MDMin: 38 02:28:47 -822.683102 0.1005 MDMin: 39 02:28:47 -822.683152 0.1135 MDMin: 40 02:28:47 -822.683198 0.1249 MDMin: 41 02:28:47 -822.683235 0.1330 MDMin: 42 02:28:47 -822.683256 0.1352 MDMin: 43 02:28:47 -822.683278 0.1384 MDMin: 44 02:28:47 -822.683305 0.1367 MDMin: 45 02:28:48 -822.683332 0.1346 MDMin: 46 02:28:48 -822.683353 0.1248 MDMin: 47 02:28:48 -822.683363 0.1233 MDMin: 48 02:28:48 -822.683378 0.1145 MDMin: 49 02:28:48 -822.683394 0.1055 MDMin: 50 02:28:48 -822.683415 0.0876 MDMin: 51 02:28:48 -822.683426 0.0845 MDMin: 52 02:28:48 -822.683433 0.0779 MDMin: 53 02:28:49 -822.683442 0.0717 MDMin: 54 02:28:49 -822.683453 0.0624 MDMin: 55 02:28:49 -822.683468 0.0537 MDMin: 56 02:28:49 -822.683479 0.0409 MDMin: 57 02:28:49 -822.683481 0.0628 MDMin: 58 02:28:49 -822.683486 0.0944 MDMin: 59 02:28:49 -822.683511 0.0421 MDMin: 60 02:28:50 -822.683519 0.0448 MDMin: 61 02:28:50 -822.683524 0.0489 MDMin: 62 02:28:50 -822.683531 0.0543 MDMin: 63 02:28:50 -822.683534 0.0685 MDMin: 64 02:28:50 -822.683542 0.0681 MDMin: 65 02:28:50 -822.683548 0.0695 MDMin: 66 02:28:50 -822.683551 0.0748 MDMin: 67 02:28:50 -822.683556 0.0817 MDMin: 68 02:28:50 -822.683562 0.0899 MDMin: 69 02:28:51 -822.683565 0.0977 MDMin: 70 02:28:51 -822.683570 0.1110 MDMin: 71 02:28:51 -822.683574 0.1258 MDMin: 72 02:28:51 -822.683577 0.1444 MDMin: 73 02:28:51 -822.683581 0.1671 MDMin: 74 02:28:51 -822.683585 0.1881 MDMin: 75 02:28:52 -822.683588 0.2053 MDMin: 76 02:28:52 -822.683591 0.2150 MDMin: 77 02:28:52 -822.683594 0.2235 MDMin: 78 02:28:52 -822.683597 0.2301 MDMin: 79 02:28:53 -822.683601 0.2293 MDMin: 80 02:28:53 -822.683603 0.2268 MDMin: 81 02:28:53 -822.683606 0.2181 MDMin: 82 02:28:53 -822.683609 0.2116 MDMin: 83 02:28:54 -822.683611 0.1932 MDMin: 84 02:28:54 -822.683615 0.1818 MDMin: 85 02:28:54 -822.683618 0.1599 MDMin: 86 02:28:54 -822.683620 0.1539 MDMin: 87 02:28:54 -822.683623 0.1338 MDMin: 88 02:28:54 -822.683625 0.1206 MDMin: 89 02:28:54 -822.683629 0.0950 MDMin: 90 02:28:55 -822.683631 0.0932 MDMin: 91 02:28:55 -822.683633 0.0797 MDMin: 92 02:28:55 -822.683635 0.0721 MDMin: 93 02:28:55 -822.683639 0.0552 MDMin: 94 02:28:55 -822.683641 0.0537 MDMin: 95 02:28:55 -822.683644 0.0434 MDMin: 96 02:28:55 -822.683645 0.0413 MDMin: 97 02:28:56 -822.683648 0.0336 MDMin: 98 02:28:56 -822.683652 0.0389 MDMin: 99 02:28:56 -822.683654 0.0393 MDMin: 100 02:28:56 -822.683656 0.0317 MDMin: 101 02:28:57 -822.683658 0.0324 MDMin: 102 02:28:57 -822.683661 0.0322 MDMin: 103 02:28:57 -822.683664 0.0322 MDMin: 104 02:28:57 -822.683667 0.0624 MDMin: 105 02:28:58 -822.683669 0.0317 MDMin: 106 02:28:58 -822.683670 0.0311 MDMin: 107 02:28:58 -822.683673 0.0306 MDMin: 108 02:28:58 -822.683677 0.0305 MDMin: 109 02:28:58 -822.683679 0.0557 MDMin: 110 02:28:58 -822.683681 0.0279 MDMin: 111 02:28:58 -822.683682 0.0276 MDMin: 112 02:28:58 -822.683684 0.0267 MDMin: 113 02:28:59 -822.683687 0.0257 MDMin: 114 02:28:59 -822.683689 0.0524 MDMin: 115 02:28:59 -822.683692 0.0273 MDMin: 116 02:28:59 -822.683693 0.0240 MDMin: 117 02:29:00 -822.683694 0.0235 MDMin: 118 02:29:00 -822.683697 0.0226 MDMin: 119 02:29:00 -822.683700 0.0232 MDMin: 120 02:29:00 -822.683702 0.0650 MDMin: 121 02:29:00 -822.683704 0.0230 MDMin: 122 02:29:01 -822.683705 0.0229 MDMin: 123 02:29:01 -822.683707 0.0230 MDMin: 124 02:29:01 -822.683710 0.0277 MDMin: 125 02:29:01 -822.683712 0.0566 MDMin: 126 02:29:02 -822.683713 0.0230 MDMin: 127 02:29:02 -822.683714 0.0232 MDMin: 128 02:29:02 -822.683716 0.0243 MDMin: 129 02:29:02 -822.683718 0.0576 MDMin: 130 02:29:02 -822.683718 0.0229 MDMin: 131 02:29:02 -822.683720 0.0229 MDMin: 132 02:29:02 -822.683721 0.0272 MDMin: 133 02:29:03 -822.683722 0.0800 MDMin: 134 02:29:03 -822.683723 0.0226 MDMin: 135 02:29:03 -822.683725 0.0223 MDMin: 136 02:29:03 -822.683726 0.0518 MDMin: 137 02:29:03 -822.683727 0.0792 MDMin: 138 02:29:04 -822.683727 0.0227 MDMin: 139 02:29:04 -822.683728 0.0221 MDMin: 140 02:29:04 -822.683729 0.0231 MDMin: 141 02:29:04 -822.683731 0.0946 MDMin: 142 02:29:04 -822.683731 0.0944 MDMin: 143 02:29:04 -822.683732 0.0689 MDMin: 144 02:29:05 -822.683732 0.0753 MDMin: 145 02:29:05 -822.683732 0.0919 MDMin: 146 02:29:05 -822.683733 0.0752 MDMin: 147 02:29:05 -822.683733 0.0381 MDMin: 148 02:29:05 -822.683733 0.0244 MDMin: 149 02:29:05 -822.683734 0.0450 MDMin: 150 02:29:05 -822.683735 0.0802 MDMin: 151 02:29:06 -822.683735 0.1011 MDMin: 152 02:29:06 -822.683736 0.0871 MDMin: 153 02:29:06 -822.683736 0.0355 MDMin: 154 02:29:06 -822.683736 0.0229 MDMin: 155 02:29:06 -822.683737 0.0301 MDMin: 156 02:29:06 -822.683738 0.0692 MDMin: 157 02:29:07 -822.683738 0.0771 MDMin: 158 02:29:07 -822.683739 0.0509 MDMin: 159 02:29:07 -822.683739 0.0371 MDMin: 160 02:29:07 -822.683740 0.0279 MDMin: 161 02:29:07 -822.683740 0.0498 MDMin: 162 02:29:07 -822.683741 0.0800 MDMin: 163 02:29:08 -822.683741 0.0825 MDMin: 164 02:29:08 -822.683742 0.0587 MDMin: 165 02:29:08 -822.683742 0.0428 MDMin: 166 02:29:08 -822.683742 0.0366 MDMin: 167 02:29:08 -822.683743 0.0431 MDMin: 168 02:29:08 -822.683743 0.0678 MDMin: 169 02:29:08 -822.683744 0.0796 MDMin: 170 02:29:09 -822.683744 0.0711 MDMin: 171 02:29:09 -822.683745 0.0591 MDMin: 172 02:29:09 -822.683745 0.0462 MDMin: 173 02:29:09 -822.683745 0.0418 MDMin: 174 02:29:10 -822.683746 0.0506 MDMin: 175 02:29:10 -822.683746 0.0721 MDMin: 176 02:29:10 -822.683747 0.0783 MDMin: 177 02:29:10 -822.683748 0.0722 MDMin: 178 02:29:11 -822.683748 0.0614 MDMin: 179 02:29:11 -822.683748 0.0489 MDMin: 180 02:29:11 -822.683749 0.0424 MDMin: 181 02:29:11 -822.683749 0.0485 MDMin: 182 02:29:12 -822.683750 0.0673 MDMin: 183 02:29:12 -822.683750 0.0744 MDMin: 184 02:29:12 -822.683751 0.0821 MDMin: 185 02:29:12 -822.683751 0.0612 MDMin: 186 02:29:12 -822.683752 0.0423 MDMin: 187 02:29:13 -822.683752 0.0353 MDMin: 188 02:29:13 -822.683753 0.0425 MDMin: 189 02:29:13 -822.683753 0.0672 MDMin: 190 02:29:13 -822.683754 0.0779 MDMin: 191 02:29:14 -822.683754 0.0739 MDMin: 192 02:29:14 -822.683755 0.0545 MDMin: 193 02:29:14 -822.683755 0.0384 MDMin: 194 02:29:14 -822.683756 0.0328 MDMin: 195 02:29:15 -822.683756 0.0444 MDMin: 196 02:29:15 -822.683757 0.0688 MDMin: 197 02:29:15 -822.683757 0.0798 MDMin: 198 02:29:15 -822.683758 0.0688 MDMin: 199 02:29:15 -822.683759 0.0481 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 822.677585 Iterations: 15 Function evaluations: 30 Formation Energy: 2.22962905875 Migration Energy: 0.886970358091 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 02:29:18 -1425.016866 2.2055 MDMin: 1 02:29:19 -1425.520908 1.4357 MDMin: 2 02:29:19 -1426.036409 0.4832 MDMin: 3 02:29:19 -1426.224485 0.3371 MDMin: 4 02:29:19 -1426.325224 0.2341 MDMin: 5 02:29:19 -1426.382264 0.2308 MDMin: 6 02:29:20 -1426.415932 0.1681 MDMin: 7 02:29:20 -1426.446072 0.1373 MDMin: 8 02:29:21 -1426.479300 0.1002 MDMin: 9 02:29:21 -1426.507352 0.0896 MDMin: 10 02:29:21 -1426.503170 0.1798 MDMin: 11 02:29:21 -1426.524284 0.1021 MDMin: 12 02:29:21 -1426.535233 0.0597 MDMin: 13 02:29:22 -1426.540474 0.0577 MDMin: 14 02:29:22 -1426.545730 0.0551 MDMin: 15 02:29:23 -1426.551323 0.0522 MDMin: 16 02:29:23 -1426.554932 0.0565 MDMin: 17 02:29:23 -1426.555490 0.0697 MDMin: 18 02:29:23 -1426.561460 0.0459 MDMin: 19 02:29:23 -1426.563244 0.0448 MDMin: 20 02:29:24 -1426.565361 0.0439 MDMin: 21 02:29:24 -1426.567534 0.0432 MDMin: 22 02:29:24 -1426.569068 0.0538 MDMin: 23 02:29:25 -1426.569853 0.0796 MDMin: 24 02:29:25 -1426.570823 0.0441 MDMin: 25 02:29:25 -1426.571476 0.0448 MDMin: 26 02:29:26 -1426.572179 0.0458 MDMin: 27 02:29:26 -1426.572909 0.0469 MDMin: 28 02:29:26 -1426.573417 0.0658 MDMin: 29 02:29:26 -1426.573875 0.0483 MDMin: 30 02:29:27 -1426.574153 0.0487 MDMin: 31 02:29:27 -1426.574468 0.0492 MDMin: 32 02:29:27 -1426.574846 0.0496 MDMin: 33 02:29:28 -1426.575202 0.0560 MDMin: 34 02:29:28 -1426.575452 0.0630 MDMin: 35 02:29:28 -1426.575598 0.0496 MDMin: 36 02:29:28 -1426.575769 0.0518 MDMin: 37 02:29:29 -1426.575980 0.0566 MDMin: 38 02:29:29 -1426.576198 0.0613 MDMin: 39 02:29:29 -1426.576381 0.0710 MDMin: 40 02:29:30 -1426.576482 0.0662 MDMin: 41 02:29:30 -1426.576580 0.0677 MDMin: 42 02:29:30 -1426.576706 0.0688 MDMin: 43 02:29:31 -1426.576834 0.0710 MDMin: 44 02:29:31 -1426.576959 0.0792 MDMin: 45 02:29:31 -1426.577042 0.0761 MDMin: 46 02:29:31 -1426.577106 0.0774 MDMin: 47 02:29:32 -1426.577182 0.0785 MDMin: 48 02:29:32 -1426.577268 0.0839 MDMin: 49 02:29:32 -1426.577352 0.1007 MDMin: 50 02:29:32 -1426.577416 0.1124 MDMin: 51 02:29:33 -1426.577460 0.1213 MDMin: 52 02:29:33 -1426.577508 0.1294 MDMin: 53 02:29:33 -1426.577565 0.1383 MDMin: 54 02:29:33 -1426.577623 0.1427 MDMin: 55 02:29:34 -1426.577668 0.1446 MDMin: 56 02:29:34 -1426.577698 0.1414 MDMin: 57 02:29:34 -1426.577732 0.1384 MDMin: 58 02:29:34 -1426.577775 0.1301 MDMin: 59 02:29:34 -1426.577819 0.1220 MDMin: 60 02:29:35 -1426.577849 0.1102 MDMin: 61 02:29:35 -1426.577868 0.1050 MDMin: 62 02:29:35 -1426.577895 0.0952 MDMin: 63 02:29:35 -1426.577931 0.0854 MDMin: 64 02:29:36 -1426.577971 0.0695 MDMin: 65 02:29:36 -1426.577996 0.0679 MDMin: 66 02:29:36 -1426.578009 0.0584 MDMin: 67 02:29:36 -1426.578030 0.0545 MDMin: 68 02:29:37 -1426.578058 0.0456 MDMin: 69 02:29:37 -1426.578093 0.0430 MDMin: 70 02:29:37 -1426.578128 0.0624 MDMin: 71 02:29:37 -1426.578152 0.0863 MDMin: 72 02:29:38 -1426.578162 0.0380 MDMin: 73 02:29:38 -1426.578180 0.0404 MDMin: 74 02:29:38 -1426.578204 0.0440 MDMin: 75 02:29:38 -1426.578236 0.0491 MDMin: 76 02:29:39 -1426.578272 0.0595 MDMin: 77 02:29:39 -1426.578309 0.1457 MDMin: 78 02:29:39 -1426.578330 0.1155 MDMin: 79 02:29:40 -1426.578345 0.0716 MDMin: 80 02:29:40 -1426.578368 0.0767 MDMin: 81 02:29:40 -1426.578402 0.0838 MDMin: 82 02:29:41 -1426.578447 0.0933 MDMin: 83 02:29:41 -1426.578498 0.1748 MDMin: 84 02:29:41 -1426.578539 0.1770 MDMin: 85 02:29:42 -1426.578565 0.1513 MDMin: 86 02:29:42 -1426.578604 0.1683 MDMin: 87 02:29:43 -1426.578662 0.1885 MDMin: 88 02:29:43 -1426.578741 0.2077 MDMin: 89 02:29:43 -1426.578823 0.2258 MDMin: 90 02:29:43 -1426.578873 0.2207 MDMin: 91 02:29:43 -1426.578933 0.2144 MDMin: 92 02:29:44 -1426.579023 0.2181 MDMin: 93 02:29:44 -1426.579150 0.1932 MDMin: 94 02:29:44 -1426.579284 0.1956 MDMin: 95 02:29:44 -1426.579360 0.1714 MDMin: 96 02:29:45 -1426.579470 0.1667 MDMin: 97 02:29:45 -1426.579646 0.1382 MDMin: 98 02:29:45 -1426.579899 0.1283 MDMin: 99 02:29:46 -1426.580120 0.0984 MDMin: 100 02:29:46 -1426.580214 0.0950 MDMin: 101 02:29:46 -1426.580425 0.0868 MDMin: 102 02:29:46 -1426.580772 0.0676 MDMin: 103 02:29:47 -1426.581287 0.0614 MDMin: 104 02:29:47 -1426.581797 0.0919 MDMin: 105 02:29:47 -1426.581974 0.0416 MDMin: 106 02:29:47 -1426.582376 0.0401 MDMin: 107 02:29:48 -1426.583013 0.0351 MDMin: 108 02:29:48 -1426.583923 0.0457 MDMin: 109 02:29:48 -1426.584876 0.0860 MDMin: 110 02:29:49 -1426.585338 0.0388 MDMin: 111 02:29:49 -1426.585985 0.0387 MDMin: 112 02:29:49 -1426.587018 0.0393 MDMin: 113 02:29:50 -1426.588510 0.0501 MDMin: 114 02:29:50 -1426.590300 0.0798 MDMin: 115 02:29:50 -1426.591581 0.0826 MDMin: 116 02:29:50 -1426.592500 0.0387 MDMin: 117 02:29:51 -1426.593999 0.0389 MDMin: 118 02:29:51 -1426.596322 0.0378 MDMin: 119 02:29:51 -1426.599558 0.0680 MDMin: 120 02:29:51 -1426.603115 0.1171 MDMin: 121 02:29:52 -1426.605292 0.0811 MDMin: 122 02:29:52 -1426.607330 0.0431 MDMin: 123 02:29:52 -1426.610460 0.0451 MDMin: 124 02:29:52 -1426.615141 0.0566 MDMin: 125 02:29:53 -1426.620976 0.1148 MDMin: 126 02:29:53 -1426.626152 0.1512 MDMin: 127 02:29:53 -1426.629538 0.0606 MDMin: 128 02:29:54 -1426.634267 0.0597 MDMin: 129 02:29:54 -1426.641329 0.0733 MDMin: 130 02:29:54 -1426.650482 0.1389 MDMin: 131 02:29:54 -1426.659280 0.1784 MDMin: 132 02:29:55 -1426.665561 0.1000 MDMin: 133 02:29:55 -1426.673237 0.0778 MDMin: 134 02:29:55 -1426.684136 0.1081 MDMin: 135 02:29:56 -1426.697827 0.1620 MDMin: 136 02:29:56 -1426.711220 0.2168 MDMin: 137 02:29:56 -1426.722765 0.1335 MDMin: 138 02:29:56 -1426.736188 0.1262 MDMin: 139 02:29:57 -1426.753711 0.1393 MDMin: 140 02:29:57 -1426.774582 0.2092 MDMin: 141 02:29:57 -1426.795375 0.1928 MDMin: 142 02:29:57 -1426.814812 0.1576 MDMin: 143 02:29:57 -1426.836570 0.1309 MDMin: 144 02:29:58 -1426.863268 0.1530 MDMin: 145 02:29:58 -1426.894512 0.1771 MDMin: 146 02:29:58 -1426.928276 0.1851 MDMin: 147 02:29:58 -1426.964085 0.1672 MDMin: 148 02:29:58 -1427.003879 0.2000 MDMin: 149 02:29:59 -1427.049570 0.1918 MDMin: 150 02:29:59 -1427.101342 0.2508 MDMin: 151 02:29:59 -1427.158254 0.2332 MDMin: 152 02:30:00 -1427.220313 0.2782 MDMin: 153 02:30:00 -1427.289225 0.2467 MDMin: 154 02:30:00 -1427.366894 0.3030 MDMin: 155 02:30:01 -1427.453990 0.2814 MDMin: 156 02:30:01 -1427.550198 0.3439 MDMin: 157 02:30:01 -1427.655560 0.3110 MDMin: 158 02:30:02 -1427.771274 0.3674 MDMin: 159 02:30:02 -1427.898957 0.3387 MDMin: 160 02:30:02 -1428.012973 0.4029 MDMin: 161 02:30:03 -1428.083578 0.4074 MDMin: 162 02:30:03 -1428.159926 0.4367 MDMin: 163 02:30:03 -1428.242312 0.4462 MDMin: 164 02:30:04 -1428.331151 0.4672 MDMin: 165 02:30:04 -1428.418813 0.4561 MDMin: 166 02:30:04 -1428.512046 0.4957 MDMin: 167 02:30:05 -1428.612726 0.4940 MDMin: 168 02:30:05 -1428.720549 0.5123 MDMin: 169 02:30:05 -1428.835042 0.5055 MDMin: 170 02:30:06 -1428.956705 0.5211 MDMin: 171 02:30:06 -1429.086934 0.5771 MDMin: 172 02:30:06 -1429.226692 0.6367 MDMin: 173 02:30:07 -1429.375744 0.6709 MDMin: 174 02:30:07 -1429.533477 0.7140 MDMin: 175 02:30:07 -1429.699906 0.7489 MDMin: 176 02:30:08 -1429.875610 0.7949 MDMin: 177 02:30:08 -1430.060952 0.8024 MDMin: 178 02:30:08 -1430.255670 0.8221 MDMin: 179 02:30:08 -1430.459413 0.7998 MDMin: 180 02:30:08 -1430.672073 0.7927 MDMin: 181 02:30:09 -1430.893145 0.7530 MDMin: 182 02:30:09 -1431.118558 0.7944 MDMin: 183 02:30:10 -1431.352636 0.7772 MDMin: 184 02:30:10 -1431.594881 0.8200 MDMin: 185 02:30:10 -1431.844587 0.7965 MDMin: 186 02:30:10 -1432.101222 0.8227 MDMin: 187 02:30:11 -1432.363804 0.7902 MDMin: 188 02:30:11 -1432.631522 0.8040 MDMin: 189 02:30:11 -1432.745190 0.7598 MDMin: 190 02:30:12 -1432.782605 0.7487 MDMin: 191 02:30:12 -1432.815145 0.7370 MDMin: 192 02:30:12 -1432.843219 0.7840 MDMin: 193 02:30:12 -1432.867158 0.8072 MDMin: 194 02:30:13 -1432.887595 0.8205 MDMin: 195 02:30:13 -1432.905283 0.8182 MDMin: 196 02:30:13 -1432.920709 0.8305 MDMin: 197 02:30:14 -1432.934124 0.8309 MDMin: 198 02:30:14 -1432.945733 0.8200 MDMin: 199 02:30:15 -1432.955823 0.7887 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1432.953671 Iterations: 14 Function evaluations: 28 Formation Energy: 1.91469943654 Migration Energy: -5.48164866219 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 02:30:22 -2267.813145 2.3069 MDMin: 1 02:30:22 -2268.366371 1.4653 MDMin: 2 02:30:22 -2268.916523 0.7070 MDMin: 3 02:30:23 -2269.116674 0.5255 MDMin: 4 02:30:24 -2269.222673 0.3317 MDMin: 5 02:30:24 -2269.285213 0.3029 MDMin: 6 02:30:24 -2269.322121 0.2613 MDMin: 7 02:30:25 -2269.355031 0.2193 MDMin: 8 02:30:25 -2269.389436 0.1659 MDMin: 9 02:30:26 -2269.411926 0.1420 MDMin: 10 02:30:27 -2269.427948 0.1362 MDMin: 11 02:30:27 -2269.438465 0.1049 MDMin: 12 02:30:27 -2269.447960 0.0952 MDMin: 13 02:30:28 -2269.459600 0.0801 MDMin: 14 02:30:28 -2269.471212 0.0658 MDMin: 15 02:30:29 -2269.477283 0.1220 MDMin: 16 02:30:29 -2269.486409 0.0487 MDMin: 17 02:30:29 -2269.490918 0.0473 MDMin: 18 02:30:30 -2269.496007 0.0449 MDMin: 19 02:30:30 -2269.501787 0.0424 MDMin: 20 02:30:31 -2269.506259 0.0685 MDMin: 21 02:30:31 -2269.507512 0.1074 MDMin: 22 02:30:32 -2269.514121 0.0374 MDMin: 23 02:30:32 -2269.516684 0.0365 MDMin: 24 02:30:33 -2269.520049 0.0364 MDMin: 25 02:30:33 -2269.523818 0.0348 MDMin: 26 02:30:34 -2269.527388 0.0894 MDMin: 27 02:30:34 -2269.528577 0.2048 MDMin: 28 02:30:34 -2269.531143 0.0347 MDMin: 29 02:30:35 -2269.532523 0.0356 MDMin: 30 02:30:36 -2269.534109 0.0484 MDMin: 31 02:30:36 -2269.535675 0.0933 MDMin: 32 02:30:37 -2269.536871 0.1168 MDMin: 33 02:30:37 -2269.537917 0.0478 MDMin: 34 02:30:38 -2269.538755 0.0377 MDMin: 35 02:30:38 -2269.539808 0.0409 MDMin: 36 02:30:39 -2269.540934 0.0789 MDMin: 37 02:30:39 -2269.541941 0.1145 MDMin: 38 02:30:39 -2269.542589 0.0833 MDMin: 39 02:30:40 -2269.543143 0.0424 MDMin: 40 02:30:41 -2269.543830 0.0475 MDMin: 41 02:30:41 -2269.544616 0.0646 MDMin: 42 02:30:41 -2269.545404 0.1083 MDMin: 43 02:30:42 -2269.545961 0.1016 MDMin: 44 02:30:42 -2269.546377 0.0547 MDMin: 45 02:30:42 -2269.546839 0.0483 MDMin: 46 02:30:43 -2269.547411 0.0571 MDMin: 47 02:30:43 -2269.547996 0.0891 MDMin: 48 02:30:43 -2269.548490 0.1054 MDMin: 49 02:30:44 -2269.548818 0.0707 MDMin: 50 02:30:44 -2269.549161 0.0568 MDMin: 51 02:30:44 -2269.549559 0.0596 MDMin: 52 02:30:45 -2269.550008 0.0798 MDMin: 53 02:30:45 -2269.550400 0.1167 MDMin: 54 02:30:45 -2269.550689 0.0828 MDMin: 55 02:30:46 -2269.550944 0.0620 MDMin: 56 02:30:46 -2269.551236 0.0621 MDMin: 57 02:30:46 -2269.551573 0.0792 MDMin: 58 02:30:47 -2269.551889 0.1010 MDMin: 59 02:30:47 -2269.552133 0.0981 MDMin: 60 02:30:47 -2269.552332 0.0608 MDMin: 61 02:30:48 -2269.552552 0.0624 MDMin: 62 02:30:48 -2269.552805 0.0725 MDMin: 63 02:30:48 -2269.553062 0.0928 MDMin: 64 02:30:49 -2269.553266 0.1047 MDMin: 65 02:30:49 -2269.553422 0.0694 MDMin: 66 02:30:49 -2269.553594 0.0714 MDMin: 67 02:30:50 -2269.553792 0.0686 MDMin: 68 02:30:50 -2269.553995 0.0975 MDMin: 69 02:30:50 -2269.554165 0.1024 MDMin: 70 02:30:51 -2269.554298 0.0788 MDMin: 71 02:30:51 -2269.554433 0.0824 MDMin: 72 02:30:51 -2269.554587 0.0867 MDMin: 73 02:30:52 -2269.554749 0.0998 MDMin: 74 02:30:52 -2269.554894 0.1109 MDMin: 75 02:30:53 -2269.555009 0.1037 MDMin: 76 02:30:54 -2269.555118 0.1005 MDMin: 77 02:30:54 -2269.555237 0.1025 MDMin: 78 02:30:54 -2269.555366 0.1035 MDMin: 79 02:30:55 -2269.555488 0.1365 MDMin: 80 02:30:55 -2269.555590 0.1220 MDMin: 81 02:30:56 -2269.555680 0.1010 MDMin: 82 02:30:56 -2269.555776 0.1065 MDMin: 83 02:30:57 -2269.555880 0.1190 MDMin: 84 02:30:57 -2269.555983 0.1475 MDMin: 85 02:30:57 -2269.556072 0.1339 MDMin: 86 02:30:58 -2269.556149 0.1330 MDMin: 87 02:30:58 -2269.556229 0.1390 MDMin: 88 02:30:58 -2269.556321 0.1347 MDMin: 89 02:30:59 -2269.556412 0.1381 MDMin: 90 02:30:59 -2269.556488 0.1313 MDMin: 91 02:31:00 -2269.556554 0.1286 MDMin: 92 02:31:00 -2269.556629 0.1175 MDMin: 93 02:31:00 -2269.556715 0.1151 MDMin: 94 02:31:01 -2269.556796 0.1206 MDMin: 95 02:31:01 -2269.556864 0.0994 MDMin: 96 02:31:01 -2269.556928 0.0863 MDMin: 97 02:31:02 -2269.557004 0.0834 MDMin: 98 02:31:02 -2269.557090 0.0781 MDMin: 99 02:31:02 -2269.557178 0.0836 MDMin: 100 02:31:03 -2269.557240 0.0570 MDMin: 101 02:31:03 -2269.557303 0.0559 MDMin: 102 02:31:03 -2269.557390 0.0499 MDMin: 103 02:31:04 -2269.557483 0.0650 MDMin: 104 02:31:04 -2269.557581 0.0927 MDMin: 105 02:31:04 -2269.557652 0.0577 MDMin: 106 02:31:05 -2269.557722 0.0493 MDMin: 107 02:31:05 -2269.557820 0.0499 MDMin: 108 02:31:05 -2269.557930 0.0808 MDMin: 109 02:31:06 -2269.558050 0.0964 MDMin: 110 02:31:06 -2269.558139 0.0898 MDMin: 111 02:31:06 -2269.558221 0.0558 MDMin: 112 02:31:07 -2269.558339 0.0656 MDMin: 113 02:31:07 -2269.558474 0.0763 MDMin: 114 02:31:08 -2269.558616 0.1251 MDMin: 115 02:31:08 -2269.558759 0.1174 MDMin: 116 02:31:09 -2269.558873 0.0915 MDMin: 117 02:31:09 -2269.559008 0.0723 MDMin: 118 02:31:09 -2269.559177 0.1016 MDMin: 119 02:31:09 -2269.559395 0.1337 MDMin: 120 02:31:10 -2269.559591 0.1667 MDMin: 121 02:31:10 -2269.559766 0.1335 MDMin: 122 02:31:10 -2269.559953 0.1157 MDMin: 123 02:31:11 -2269.560182 0.1208 MDMin: 124 02:31:11 -2269.560455 0.1611 MDMin: 125 02:31:11 -2269.560749 0.2030 MDMin: 126 02:31:12 -2269.561031 0.1986 MDMin: 127 02:31:12 -2269.561314 0.1693 MDMin: 128 02:31:12 -2269.561640 0.1630 MDMin: 129 02:31:13 -2269.562031 0.1953 MDMin: 130 02:31:13 -2269.562472 0.2341 MDMin: 131 02:31:14 -2269.562924 0.2644 MDMin: 132 02:31:14 -2269.563373 0.2275 MDMin: 133 02:31:15 -2269.563864 0.2188 MDMin: 134 02:31:15 -2269.564440 0.2225 MDMin: 135 02:31:15 -2269.565103 0.2751 MDMin: 136 02:31:16 -2269.565807 0.2833 MDMin: 137 02:31:16 -2269.566516 0.2794 MDMin: 138 02:31:16 -2269.567270 0.2302 MDMin: 139 02:31:17 -2269.568139 0.2458 MDMin: 140 02:31:17 -2269.569142 0.2530 MDMin: 141 02:31:17 -2269.570218 0.2872 MDMin: 142 02:31:18 -2269.571296 0.2349 MDMin: 143 02:31:18 -2269.572435 0.2119 MDMin: 144 02:31:18 -2269.573757 0.1879 MDMin: 145 02:31:19 -2269.575288 0.2194 MDMin: 146 02:31:19 -2269.576902 0.2019 MDMin: 147 02:31:19 -2269.578486 0.1762 MDMin: 148 02:31:20 -2269.580200 0.1572 MDMin: 149 02:31:20 -2269.582252 0.1401 MDMin: 150 02:31:20 -2269.584625 0.1398 MDMin: 151 02:31:20 -2269.587036 0.1461 MDMin: 152 02:31:21 -2269.589371 0.1133 MDMin: 153 02:31:21 -2269.592018 0.0914 MDMin: 154 02:31:22 -2269.595267 0.1016 MDMin: 155 02:31:22 -2269.598991 0.1325 MDMin: 156 02:31:23 -2269.602685 0.1248 MDMin: 157 02:31:23 -2269.606256 0.1163 MDMin: 158 02:31:24 -2269.610353 0.0993 MDMin: 159 02:31:24 -2269.615394 0.1265 MDMin: 160 02:31:24 -2269.621185 0.1378 MDMin: 161 02:31:25 -2269.626978 0.1692 MDMin: 162 02:31:25 -2269.632526 0.1271 MDMin: 163 02:31:25 -2269.638732 0.1324 MDMin: 164 02:31:26 -2269.646302 0.1292 MDMin: 165 02:31:26 -2269.655090 0.1834 MDMin: 166 02:31:26 -2269.664098 0.1759 MDMin: 167 02:31:27 -2269.672701 0.1814 MDMin: 168 02:31:27 -2269.681991 0.1400 MDMin: 169 02:31:27 -2269.693145 0.1745 MDMin: 170 02:31:28 -2269.706187 0.1879 MDMin: 171 02:31:28 -2269.719866 0.2441 MDMin: 172 02:31:29 -2269.733038 0.2045 MDMin: 173 02:31:29 -2269.746859 0.1994 MDMin: 174 02:31:29 -2269.763119 0.1891 MDMin: 175 02:31:30 -2269.782114 0.2500 MDMin: 176 02:31:30 -2269.802306 0.2789 MDMin: 177 02:31:30 -2269.822004 0.2756 MDMin: 178 02:31:31 -2269.842399 0.2360 MDMin: 179 02:31:31 -2269.865920 0.2540 MDMin: 180 02:31:31 -2269.893144 0.2955 MDMin: 181 02:31:32 -2269.922229 0.3376 MDMin: 182 02:31:32 -2269.951100 0.3345 MDMin: 183 02:31:32 -2269.981111 0.3009 MDMin: 184 02:31:33 -2270.015210 0.3167 MDMin: 185 02:31:33 -2270.054114 0.3517 MDMin: 186 02:31:34 -2270.095697 0.4105 MDMin: 187 02:31:34 -2270.137932 0.3782 MDMin: 188 02:31:34 -2270.182430 0.3776 MDMin: 189 02:31:35 -2270.232110 0.3627 MDMin: 190 02:31:35 -2270.287231 0.4177 MDMin: 191 02:31:35 -2270.344795 0.3883 MDMin: 192 02:31:36 -2270.402391 0.3670 MDMin: 193 02:31:36 -2270.462909 0.3389 MDMin: 194 02:31:36 -2270.530911 0.3632 MDMin: 195 02:31:37 -2270.607379 0.3918 MDMin: 196 02:31:37 -2270.685071 0.4203 MDMin: 197 02:31:38 -2270.713869 0.4026 MDMin: 198 02:31:38 -2270.744274 0.3994 MDMin: 199 02:31:39 -2270.776972 0.4003 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2271.075248 Iterations: 16 Function evaluations: 32 Formation Energy: 1.23681430198 Migration Energy: -0.548943313439 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8869703580910482, 2.2296290587510157] [6, -5.48164866219372, 1.914699436540559] [7, -0.5489433134389401, 1.2368143019830313] [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: [0.8869703580910482, -5.48164866219372] Fitting Results: (array([ -14.22975171, 1889.59025877]), 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: [-5.48164866219372, -0.5489433134389401] Fitting Results: (array([ 7.8405398 , -2877.59270771]), 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: [0.8869703580910482, -5.48164866219372, -0.5489433134389401] Fitting Results: (array([ -4.33569362, 505.84869729]), array([18.89297647]), 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: [2.2296290587510157, 1.914699436540559] Fitting Results: (array([ 1.4821038 , 93.44065714]), 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: [1.914699436540559, 1.2368143019830313] Fitting Results: (array([8.38758054e-02, 3.95457904e+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: [2.2296290587510157, 1.914699436540559, 1.2368143019830313] Fitting Results: (array([ 0.85528159, 181.10538915]), array([0.07582986]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [7.840539799403837, 12.17623341867428] Vacancy Formation Energy: [0.08387580541274879, 0.7714057852022865] FIRE Uncertainty: 8.33078952382e-05 [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" 7.840539799403837 "source-unit" "eV" "source-std-uncert-value" 12.17623341867428 } "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" 5.37135506421 "source-unit" "angstrom" } "host-b" { "source-value" 5.37135506421 "source-unit" "angstrom" } "host-c" { "source-value" 5.37135506421 "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" [ "Cs" ] } } { "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" 0.08387580541274879 "source-unit" "eV" "source-std-uncert-value" 0.7714057852022865 } "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" 5.37135506421 "source-unit" "angstrom" } "host-b" { "source-value" 5.37135506421 "source-unit" "angstrom" } "host-c" { "source-value" 5.37135506421 "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" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" -6.632885019136532 "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" 5.37135506421 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.37135506421 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.37135506421 "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" [ "Cs" ] } } ]