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: W Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_W__MO_489351836217_001 bcc [3.18056891859] 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 22:51:07 -2052.274788 3.7343 MDMin: 1 22:51:08 -2053.383568 1.1175 MDMin: 2 22:51:08 -2053.800103 0.9103 MDMin: 3 22:51:08 -2053.953543 0.7224 MDMin: 4 22:51:08 -2054.076069 0.2884 MDMin: 5 22:51:08 -2054.119693 0.2524 MDMin: 6 22:51:08 -2054.084987 0.6404 MDMin: 7 22:51:09 -2054.151754 0.3280 MDMin: 8 22:51:09 -2054.187869 0.1495 MDMin: 9 22:51:09 -2054.195427 0.1308 MDMin: 10 22:51:09 -2054.188608 0.2419 MDMin: 11 22:51:09 -2054.195649 0.1932 MDMin: 12 22:51:10 -2054.211231 0.1036 MDMin: 13 22:51:10 -2054.213546 0.0785 MDMin: 14 22:51:10 -2054.212860 0.0979 MDMin: 15 22:51:10 -2054.212647 0.1195 MDMin: 16 22:51:10 -2054.217696 0.0707 MDMin: 17 22:51:11 -2054.218800 0.0577 MDMin: 18 22:51:11 -2054.219395 0.0664 MDMin: 19 22:51:11 -2054.219765 0.1164 MDMin: 20 22:51:11 -2054.220156 0.0933 MDMin: 21 22:51:11 -2054.220413 0.0553 MDMin: 22 22:51:12 -2054.220566 0.0467 MDMin: 23 22:51:12 -2054.220785 0.0553 MDMin: 24 22:51:12 -2054.220954 0.0619 MDMin: 25 22:51:12 -2054.221049 0.0599 MDMin: 26 22:51:13 -2054.221114 0.0418 MDMin: 27 22:51:13 -2054.221171 0.0386 MDMin: 28 22:51:13 -2054.221260 0.0395 MDMin: 29 22:51:13 -2054.221330 0.0497 MDMin: 30 22:51:14 -2054.221370 0.0422 MDMin: 31 22:51:14 -2054.221397 0.0347 MDMin: 32 22:51:14 -2054.221421 0.0304 MDMin: 33 22:51:14 -2054.221462 0.0310 MDMin: 34 22:51:14 -2054.221495 0.0369 MDMin: 35 22:51:15 -2054.221513 0.0335 MDMin: 36 22:51:15 -2054.221525 0.0272 MDMin: 37 22:51:15 -2054.221537 0.0232 MDMin: 38 22:51:15 -2054.221557 0.0247 MDMin: 39 22:51:16 -2054.221573 0.0273 MDMin: 40 22:51:16 -2054.221582 0.0268 MDMin: 41 22:51:16 -2054.221588 0.0200 MDMin: 42 22:51:17 -2054.221594 0.0172 MDMin: 43 22:51:17 -2054.221605 0.0182 MDMin: 44 22:51:17 -2054.221614 0.0223 MDMin: 45 22:51:17 -2054.221619 0.0195 MDMin: 46 22:51:18 -2054.221622 0.0152 MDMin: 47 22:51:18 -2054.221625 0.0138 MDMin: 48 22:51:18 -2054.221631 0.0136 MDMin: 49 22:51:18 -2054.221637 0.0167 MDMin: 50 22:51:19 -2054.221640 0.0158 MDMin: 51 22:51:19 -2054.221642 0.0117 MDMin: 52 22:51:19 -2054.221644 0.0097 MDMin: 53 22:51:19 -2054.221648 0.0105 MDMin: 54 22:51:19 -2054.221652 0.0145 MDMin: 55 22:51:20 -2054.221654 0.0119 MDMin: 56 22:51:20 -2054.221655 0.0085 MDMin: 57 22:51:20 -2054.221657 0.0082 MDMin: 58 22:51:20 -2054.221660 0.0077 MDMin: 59 22:51:21 -2054.221663 0.0110 MDMin: 60 22:51:21 -2054.221664 0.0104 MDMin: 61 22:51:21 -2054.221666 0.0070 MDMin: 62 22:51:21 -2054.221667 0.0065 MDMin: 63 22:51:21 -2054.221669 0.0065 MDMin: 64 22:51:22 -2054.221672 0.0095 MDMin: 65 22:51:22 -2054.221673 0.0080 MDMin: 66 22:51:22 -2054.221674 0.0057 MDMin: 67 22:51:22 -2054.221675 0.0055 MDMin: 68 22:51:22 -2054.221678 0.0053 MDMin: 69 22:51:23 -2054.221680 0.0074 MDMin: 70 22:51:23 -2054.221681 0.0070 MDMin: 71 22:51:23 -2054.221682 0.0048 MDMin: 72 22:51:23 -2054.221683 0.0045 MDMin: 73 22:51:24 -2054.221686 0.0044 MDMin: 74 22:51:24 -2054.221688 0.0065 MDMin: 75 22:51:24 -2054.221689 0.0055 MDMin: 76 22:51:24 -2054.221690 0.0039 MDMin: 77 22:51:25 -2054.221691 0.0037 MDMin: 78 22:51:25 -2054.221693 0.0037 MDMin: 79 22:51:25 -2054.221695 0.0051 MDMin: 80 22:51:25 -2054.221696 0.0047 MDMin: 81 22:51:25 -2054.221697 0.0033 MDMin: 82 22:51:26 -2054.221698 0.0031 MDMin: 83 22:51:26 -2054.221700 0.0030 MDMin: 84 22:51:26 -2054.221702 0.0044 MDMin: 85 22:51:26 -2054.221704 0.0037 MDMin: 86 22:51:27 -2054.221705 0.0027 MDMin: 87 22:51:27 -2054.221706 0.0026 MDMin: 88 22:51:27 -2054.221708 0.0026 MDMin: 89 22:51:27 -2054.221710 0.0035 MDMin: 90 22:51:28 -2054.221711 0.0029 MDMin: 91 22:51:28 -2054.221712 0.0023 MDMin: 92 22:51:28 -2054.221713 0.0022 MDMin: 93 22:51:28 -2054.221715 0.0022 MDMin: 94 22:51:29 -2054.221716 0.0029 MDMin: 95 22:51:29 -2054.221717 0.0021 MDMin: 96 22:51:29 -2054.221718 0.0019 MDMin: 97 22:51:29 -2054.221720 0.0019 MDMin: 98 22:51:30 -2054.221721 0.0022 MDMin: 99 22:51:30 -2054.221723 0.0022 MDMin: 100 22:51:30 -2054.221724 0.0017 MDMin: 101 22:51:31 -2054.221725 0.0017 MDMin: 102 22:51:31 -2054.221727 0.0017 MDMin: 103 22:51:31 -2054.221728 0.0022 MDMin: 104 22:51:31 -2054.221729 0.0017 MDMin: 105 22:51:31 -2054.221730 0.0016 MDMin: 106 22:51:32 -2054.221732 0.0017 MDMin: 107 22:51:32 -2054.221733 0.0016 MDMin: 108 22:51:32 -2054.221735 0.0018 MDMin: 109 22:51:32 -2054.221736 0.0015 MDMin: 110 22:51:32 -2054.221737 0.0016 MDMin: 111 22:51:33 -2054.221738 0.0015 MDMin: 112 22:51:33 -2054.221740 0.0017 MDMin: 113 22:51:33 -2054.221741 0.0015 MDMin: 114 22:51:33 -2054.221742 0.0016 MDMin: 115 22:51:34 -2054.221743 0.0015 MDMin: 116 22:51:34 -2054.221745 0.0016 MDMin: 117 22:51:34 -2054.221747 0.0015 MDMin: 118 22:51:34 -2054.221748 0.0016 MDMin: 119 22:51:35 -2054.221749 0.0015 MDMin: 120 22:51:35 -2054.221750 0.0016 MDMin: 121 22:51:35 -2054.221752 0.0015 MDMin: 122 22:51:35 -2054.221753 0.0016 MDMin: 123 22:51:35 -2054.221754 0.0015 MDMin: 124 22:51:36 -2054.221755 0.0015 MDMin: 125 22:51:36 -2054.221756 0.0015 MDMin: 126 22:51:36 -2054.221758 0.0016 MDMin: 127 22:51:36 -2054.221759 0.0014 MDMin: 128 22:51:36 -2054.221760 0.0015 MDMin: 129 22:51:37 -2054.221761 0.0014 MDMin: 130 22:51:37 -2054.221763 0.0015 MDMin: 131 22:51:37 -2054.221764 0.0014 MDMin: 132 22:51:37 -2054.221765 0.0015 MDMin: 133 22:51:38 -2054.221766 0.0014 MDMin: 134 22:51:38 -2054.221768 0.0014 MDMin: 135 22:51:38 -2054.221770 0.0014 MDMin: 136 22:51:38 -2054.221771 0.0015 MDMin: 137 22:51:39 -2054.221772 0.0014 MDMin: 138 22:51:39 -2054.221773 0.0014 MDMin: 139 22:51:39 -2054.221774 0.0013 MDMin: 140 22:51:39 -2054.221776 0.0014 MDMin: 141 22:51:39 -2054.221777 0.0013 MDMin: 142 22:51:40 -2054.221778 0.0014 MDMin: 143 22:51:40 -2054.221779 0.0013 MDMin: 144 22:51:40 -2054.221781 0.0014 MDMin: 145 22:51:40 -2054.221782 0.0013 MDMin: 146 22:51:41 -2054.221783 0.0013 MDMin: 147 22:51:41 -2054.221784 0.0013 MDMin: 148 22:51:41 -2054.221785 0.0013 MDMin: 149 22:51:41 -2054.221787 0.0013 MDMin: 150 22:51:41 -2054.221788 0.0013 MDMin: 151 22:51:42 -2054.221789 0.0013 MDMin: 152 22:51:42 -2054.221790 0.0013 MDMin: 153 22:51:42 -2054.221792 0.0012 MDMin: 154 22:51:42 -2054.221793 0.0013 MDMin: 155 22:51:42 -2054.221794 0.0012 MDMin: 156 22:51:43 -2054.221795 0.0012 MDMin: 157 22:51:43 -2054.221796 0.0012 MDMin: 158 22:51:43 -2054.221798 0.0013 MDMin: 159 22:51:43 -2054.221799 0.0012 MDMin: 160 22:51:44 -2054.221800 0.0012 MDMin: 161 22:51:44 -2054.221801 0.0012 MDMin: 162 22:51:44 -2054.221802 0.0012 MDMin: 163 22:51:44 -2054.221804 0.0012 MDMin: 164 22:51:44 -2054.221805 0.0012 MDMin: 165 22:51:45 -2054.221805 0.0012 MDMin: 166 22:51:45 -2054.221807 0.0012 MDMin: 167 22:51:45 -2054.221808 0.0012 MDMin: 168 22:51:45 -2054.221810 0.0012 MDMin: 169 22:51:45 -2054.221810 0.0012 MDMin: 170 22:51:45 -2054.221811 0.0011 MDMin: 171 22:51:46 -2054.221813 0.0011 MDMin: 172 22:51:46 -2054.221814 0.0012 MDMin: 173 22:51:46 -2054.221815 0.0011 MDMin: 174 22:51:46 -2054.221816 0.0011 MDMin: 175 22:51:46 -2054.221817 0.0011 MDMin: 176 22:51:47 -2054.221819 0.0011 MDMin: 177 22:51:47 -2054.221820 0.0011 MDMin: 178 22:51:47 -2054.221821 0.0011 MDMin: 179 22:51:47 -2054.221822 0.0011 MDMin: 180 22:51:47 -2054.221823 0.0011 MDMin: 181 22:51:48 -2054.221825 0.0011 MDMin: 182 22:51:48 -2054.221826 0.0011 MDMin: 183 22:51:48 -2054.221826 0.0011 MDMin: 184 22:51:48 -2054.221827 0.0011 MDMin: 185 22:51:48 -2054.221829 0.0011 MDMin: 186 22:51:49 -2054.221830 0.0011 MDMin: 187 22:51:49 -2054.221831 0.0011 MDMin: 188 22:51:49 -2054.221832 0.0010 MDMin: 189 22:51:49 -2054.221833 0.0010 MDMin: 190 22:51:49 -2054.221835 0.0010 MDMin: 191 22:51:50 -2054.221836 0.0010 MDMin: 192 22:51:50 -2054.221837 0.0010 MDMin: 193 22:51:50 -2054.221838 0.0010 MDMin: 194 22:51:50 -2054.221839 0.0010 MDMin: 195 22:51:50 -2054.221840 0.0010 MDMin: 196 22:51:51 -2054.221841 0.0010 Optimization terminated successfully. Current function value: 2054.217687 Iterations: 15 Function evaluations: 30 Formation Energy: 6.07922823342 Migration Energy: 0.915377612547 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:56 -3558.941151 3.7590 MDMin: 1 22:51:57 -3560.060096 1.1182 MDMin: 2 22:51:57 -3560.471202 0.9485 MDMin: 3 22:51:58 -3560.629855 0.7279 MDMin: 4 22:51:58 -3560.751912 0.2833 MDMin: 5 22:51:58 -3560.794626 0.2501 MDMin: 6 22:51:58 -3560.765566 0.6050 MDMin: 7 22:51:59 -3560.824730 0.3371 MDMin: 8 22:51:59 -3560.866557 0.1479 MDMin: 9 22:51:59 -3560.875708 0.1254 MDMin: 10 22:52:00 -3560.871062 0.2157 MDMin: 11 22:52:00 -3560.873519 0.1940 MDMin: 12 22:52:00 -3560.894614 0.0862 MDMin: 13 22:52:01 -3560.898298 0.0776 MDMin: 14 22:52:01 -3560.897876 0.0915 MDMin: 15 22:52:01 -3560.891327 0.1366 MDMin: 16 22:52:02 -3560.902106 0.0734 MDMin: 17 22:52:02 -3560.905661 0.0521 MDMin: 18 22:52:02 -3560.906052 0.0533 MDMin: 19 22:52:03 -3560.904585 0.0712 MDMin: 20 22:52:03 -3560.906199 0.0684 MDMin: 21 22:52:03 -3560.908009 0.0611 MDMin: 22 22:52:04 -3560.908368 0.0370 MDMin: 23 22:52:04 -3560.908619 0.0422 MDMin: 24 22:52:04 -3560.908741 0.0677 MDMin: 25 22:52:04 -3560.908926 0.0610 MDMin: 26 22:52:05 -3560.909048 0.0316 MDMin: 27 22:52:05 -3560.909113 0.0253 MDMin: 28 22:52:05 -3560.909196 0.0265 MDMin: 29 22:52:06 -3560.909263 0.0375 MDMin: 30 22:52:06 -3560.909303 0.0376 MDMin: 31 22:52:06 -3560.909329 0.0232 MDMin: 32 22:52:07 -3560.909351 0.0203 MDMin: 33 22:52:07 -3560.909385 0.0209 MDMin: 34 22:52:07 -3560.909411 0.0317 MDMin: 35 22:52:08 -3560.909426 0.0275 MDMin: 36 22:52:08 -3560.909436 0.0185 MDMin: 37 22:52:08 -3560.909444 0.0163 MDMin: 38 22:52:09 -3560.909458 0.0169 MDMin: 39 22:52:09 -3560.909469 0.0215 MDMin: 40 22:52:09 -3560.909475 0.0199 MDMin: 41 22:52:10 -3560.909479 0.0145 MDMin: 42 22:52:10 -3560.909483 0.0125 MDMin: 43 22:52:10 -3560.909490 0.0134 MDMin: 44 22:52:11 -3560.909495 0.0180 MDMin: 45 22:52:11 -3560.909498 0.0165 MDMin: 46 22:52:11 -3560.909500 0.0111 MDMin: 47 22:52:12 -3560.909502 0.0108 MDMin: 48 22:52:12 -3560.909506 0.0100 MDMin: 49 22:52:12 -3560.909509 0.0152 MDMin: 50 22:52:12 -3560.909511 0.0137 MDMin: 51 22:52:13 -3560.909512 0.0094 MDMin: 52 22:52:13 -3560.909514 0.0085 MDMin: 53 22:52:13 -3560.909516 0.0086 MDMin: 54 22:52:14 -3560.909519 0.0125 MDMin: 55 22:52:14 -3560.909520 0.0109 MDMin: 56 22:52:14 -3560.909521 0.0074 MDMin: 57 22:52:14 -3560.909522 0.0072 MDMin: 58 22:52:15 -3560.909524 0.0069 MDMin: 59 22:52:15 -3560.909527 0.0090 MDMin: 60 22:52:15 -3560.909528 0.0079 MDMin: 61 22:52:16 -3560.909529 0.0063 MDMin: 62 22:52:16 -3560.909530 0.0059 MDMin: 63 22:52:16 -3560.909532 0.0059 MDMin: 64 22:52:16 -3560.909534 0.0076 MDMin: 65 22:52:17 -3560.909535 0.0072 MDMin: 66 22:52:17 -3560.909536 0.0052 MDMin: 67 22:52:18 -3560.909537 0.0051 MDMin: 68 22:52:18 -3560.909538 0.0048 MDMin: 69 22:52:18 -3560.909540 0.0073 MDMin: 70 22:52:18 -3560.909541 0.0072 MDMin: 71 22:52:19 -3560.909542 0.0044 MDMin: 72 22:52:19 -3560.909543 0.0042 MDMin: 73 22:52:19 -3560.909545 0.0041 MDMin: 74 22:52:20 -3560.909546 0.0062 MDMin: 75 22:52:20 -3560.909548 0.0059 MDMin: 76 22:52:20 -3560.909548 0.0036 MDMin: 77 22:52:20 -3560.909549 0.0036 MDMin: 78 22:52:21 -3560.909551 0.0034 MDMin: 79 22:52:21 -3560.909553 0.0049 MDMin: 80 22:52:22 -3560.909554 0.0047 MDMin: 81 22:52:22 -3560.909555 0.0030 MDMin: 82 22:52:22 -3560.909556 0.0030 MDMin: 83 22:52:22 -3560.909557 0.0029 MDMin: 84 22:52:23 -3560.909559 0.0039 MDMin: 85 22:52:23 -3560.909560 0.0037 MDMin: 86 22:52:23 -3560.909561 0.0026 MDMin: 87 22:52:24 -3560.909562 0.0025 MDMin: 88 22:52:24 -3560.909563 0.0024 MDMin: 89 22:52:24 -3560.909565 0.0034 MDMin: 90 22:52:24 -3560.909566 0.0032 MDMin: 91 22:52:25 -3560.909567 0.0022 MDMin: 92 22:52:25 -3560.909568 0.0021 MDMin: 93 22:52:25 -3560.909570 0.0020 MDMin: 94 22:52:26 -3560.909571 0.0029 MDMin: 95 22:52:26 -3560.909572 0.0028 MDMin: 96 22:52:26 -3560.909573 0.0018 MDMin: 97 22:52:27 -3560.909574 0.0018 MDMin: 98 22:52:27 -3560.909576 0.0017 MDMin: 99 22:52:27 -3560.909577 0.0026 MDMin: 100 22:52:27 -3560.909578 0.0023 MDMin: 101 22:52:28 -3560.909579 0.0015 MDMin: 102 22:52:28 -3560.909580 0.0015 MDMin: 103 22:52:28 -3560.909582 0.0014 MDMin: 104 22:52:29 -3560.909584 0.0021 MDMin: 105 22:52:29 -3560.909585 0.0020 MDMin: 106 22:52:29 -3560.909585 0.0014 MDMin: 107 22:52:29 -3560.909586 0.0014 MDMin: 108 22:52:30 -3560.909588 0.0013 MDMin: 109 22:52:30 -3560.909590 0.0019 MDMin: 110 22:52:30 -3560.909591 0.0017 MDMin: 111 22:52:31 -3560.909592 0.0014 MDMin: 112 22:52:31 -3560.909592 0.0013 MDMin: 113 22:52:31 -3560.909594 0.0014 MDMin: 114 22:52:32 -3560.909596 0.0016 MDMin: 115 22:52:32 -3560.909597 0.0015 MDMin: 116 22:52:32 -3560.909598 0.0013 MDMin: 117 22:52:32 -3560.909599 0.0013 MDMin: 118 22:52:33 -3560.909600 0.0013 MDMin: 119 22:52:33 -3560.909602 0.0013 MDMin: 120 22:52:33 -3560.909603 0.0012 MDMin: 121 22:52:34 -3560.909604 0.0013 MDMin: 122 22:52:34 -3560.909605 0.0013 MDMin: 123 22:52:34 -3560.909606 0.0013 MDMin: 124 22:52:34 -3560.909608 0.0012 MDMin: 125 22:52:35 -3560.909609 0.0013 MDMin: 126 22:52:35 -3560.909610 0.0012 MDMin: 127 22:52:35 -3560.909611 0.0013 MDMin: 128 22:52:36 -3560.909612 0.0012 MDMin: 129 22:52:36 -3560.909614 0.0013 MDMin: 130 22:52:36 -3560.909615 0.0012 MDMin: 131 22:52:37 -3560.909616 0.0012 MDMin: 132 22:52:37 -3560.909617 0.0012 MDMin: 133 22:52:37 -3560.909618 0.0012 MDMin: 134 22:52:37 -3560.909620 0.0011 MDMin: 135 22:52:37 -3560.909621 0.0012 MDMin: 136 22:52:38 -3560.909622 0.0012 MDMin: 137 22:52:38 -3560.909623 0.0012 MDMin: 138 22:52:38 -3560.909624 0.0011 MDMin: 139 22:52:38 -3560.909626 0.0012 MDMin: 140 22:52:39 -3560.909627 0.0011 MDMin: 141 22:52:39 -3560.909628 0.0012 MDMin: 142 22:52:39 -3560.909629 0.0011 MDMin: 143 22:52:39 -3560.909630 0.0011 MDMin: 144 22:52:40 -3560.909632 0.0011 MDMin: 145 22:52:40 -3560.909633 0.0011 MDMin: 146 22:52:40 -3560.909634 0.0011 MDMin: 147 22:52:41 -3560.909634 0.0024 MDMin: 148 22:52:41 -3560.909637 0.0015 MDMin: 149 22:52:41 -3560.909640 0.0013 MDMin: 150 22:52:41 -3560.909641 0.0013 MDMin: 151 22:52:42 -3560.909642 0.0011 MDMin: 152 22:52:42 -3560.909643 0.0010 MDMin: 153 22:52:42 -3560.909644 0.0011 MDMin: 154 22:52:42 -3560.909645 0.0010 MDMin: 155 22:52:43 -3560.909647 0.0011 MDMin: 156 22:52:43 -3560.909647 0.0010 MDMin: 157 22:52:43 -3560.909648 0.0021 MDMin: 158 22:52:43 -3560.909650 0.0013 MDMin: 159 22:52:44 -3560.909651 0.0010 MDMin: 160 22:52:44 -3560.909653 0.0019 MDMin: 161 22:52:44 -3560.909654 0.0010 MDMin: 162 22:52:45 -3560.909655 0.0015 MDMin: 163 22:52:45 -3560.909656 0.0012 MDMin: 164 22:52:45 -3560.909657 0.0010 Optimization terminated successfully. Current function value: 3560.905548 Iterations: 15 Function evaluations: 30 Formation Energy: 6.00188247825 Migration Energy: 0.893766497039 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:52:52 -5661.584437 3.7717 MDMin: 1 22:52:52 -5662.709959 1.1219 MDMin: 2 22:52:53 -5663.116447 0.9717 MDMin: 3 22:52:53 -5663.279736 0.7302 MDMin: 4 22:52:54 -5663.401864 0.2805 MDMin: 5 22:52:54 -5663.444506 0.2502 MDMin: 6 22:52:54 -5663.417083 0.6128 MDMin: 7 22:52:55 -5663.476161 0.3441 MDMin: 8 22:52:55 -5663.517454 0.1460 MDMin: 9 22:52:56 -5663.526950 0.1232 MDMin: 10 22:52:56 -5663.520352 0.2609 MDMin: 11 22:52:56 -5663.526228 0.2265 MDMin: 12 22:52:57 -5663.548209 0.0831 MDMin: 13 22:52:57 -5663.551865 0.0744 MDMin: 14 22:52:58 -5663.550255 0.1275 MDMin: 15 22:52:58 -5663.546942 0.1538 MDMin: 16 22:52:58 -5663.558592 0.0642 MDMin: 17 22:52:59 -5663.561126 0.0498 MDMin: 18 22:52:59 -5663.562058 0.0484 MDMin: 19 22:53:00 -5663.560176 0.1051 MDMin: 20 22:53:00 -5663.562600 0.0909 MDMin: 21 22:53:01 -5663.564564 0.0402 MDMin: 22 22:53:01 -5663.564994 0.0340 MDMin: 23 22:53:01 -5663.565414 0.0364 MDMin: 24 22:53:02 -5663.565665 0.0654 MDMin: 25 22:53:02 -5663.565910 0.0550 MDMin: 26 22:53:02 -5663.566078 0.0278 MDMin: 27 22:53:03 -5663.566184 0.0233 MDMin: 28 22:53:03 -5663.566357 0.0245 MDMin: 29 22:53:03 -5663.566485 0.0424 MDMin: 30 22:53:04 -5663.566555 0.0368 MDMin: 31 22:53:04 -5663.566604 0.0204 MDMin: 32 22:53:05 -5663.566645 0.0179 MDMin: 33 22:53:05 -5663.566714 0.0179 MDMin: 34 22:53:06 -5663.566768 0.0232 MDMin: 35 22:53:06 -5663.566797 0.0199 MDMin: 36 22:53:06 -5663.566818 0.0147 MDMin: 37 22:53:07 -5663.566837 0.0119 MDMin: 38 22:53:07 -5663.566867 0.0129 MDMin: 39 22:53:08 -5663.566892 0.0186 MDMin: 40 22:53:08 -5663.566906 0.0180 MDMin: 41 22:53:09 -5663.566916 0.0104 MDMin: 42 22:53:09 -5663.566925 0.0090 MDMin: 43 22:53:09 -5663.566940 0.0093 MDMin: 44 22:53:10 -5663.566953 0.0152 MDMin: 45 22:53:10 -5663.566960 0.0137 MDMin: 46 22:53:11 -5663.566965 0.0079 MDMin: 47 22:53:11 -5663.566970 0.0067 MDMin: 48 22:53:11 -5663.566978 0.0071 MDMin: 49 22:53:12 -5663.566985 0.0122 MDMin: 50 22:53:12 -5663.566989 0.0109 MDMin: 51 22:53:12 -5663.566992 0.0061 MDMin: 52 22:53:13 -5663.566995 0.0058 MDMin: 53 22:53:13 -5663.567000 0.0057 MDMin: 54 22:53:14 -5663.567005 0.0098 MDMin: 55 22:53:14 -5663.567007 0.0090 MDMin: 56 22:53:14 -5663.567009 0.0051 MDMin: 57 22:53:15 -5663.567011 0.0051 MDMin: 58 22:53:15 -5663.567015 0.0048 MDMin: 59 22:53:16 -5663.567018 0.0080 MDMin: 60 22:53:16 -5663.567020 0.0072 MDMin: 61 22:53:17 -5663.567021 0.0045 MDMin: 62 22:53:17 -5663.567023 0.0043 MDMin: 63 22:53:17 -5663.567026 0.0042 MDMin: 64 22:53:18 -5663.567028 0.0064 MDMin: 65 22:53:18 -5663.567030 0.0059 MDMin: 66 22:53:19 -5663.567031 0.0038 MDMin: 67 22:53:19 -5663.567032 0.0036 MDMin: 68 22:53:20 -5663.567034 0.0036 MDMin: 69 22:53:20 -5663.567037 0.0056 MDMin: 70 22:53:20 -5663.567038 0.0049 MDMin: 71 22:53:21 -5663.567039 0.0032 MDMin: 72 22:53:21 -5663.567040 0.0031 MDMin: 73 22:53:21 -5663.567042 0.0030 MDMin: 74 22:53:22 -5663.567044 0.0046 MDMin: 75 22:53:22 -5663.567046 0.0044 MDMin: 76 22:53:23 -5663.567047 0.0027 MDMin: 77 22:53:23 -5663.567048 0.0026 MDMin: 78 22:53:24 -5663.567050 0.0026 MDMin: 79 22:53:24 -5663.567052 0.0041 MDMin: 80 22:53:24 -5663.567053 0.0036 MDMin: 81 22:53:25 -5663.567054 0.0023 MDMin: 82 22:53:25 -5663.567055 0.0022 MDMin: 83 22:53:25 -5663.567057 0.0022 MDMin: 84 22:53:26 -5663.567059 0.0034 MDMin: 85 22:53:26 -5663.567060 0.0032 MDMin: 86 22:53:27 -5663.567061 0.0019 MDMin: 87 22:53:27 -5663.567062 0.0019 MDMin: 88 22:53:27 -5663.567064 0.0018 MDMin: 89 22:53:28 -5663.567065 0.0030 MDMin: 90 22:53:28 -5663.567067 0.0026 MDMin: 91 22:53:29 -5663.567067 0.0016 MDMin: 92 22:53:29 -5663.567068 0.0015 MDMin: 93 22:53:29 -5663.567070 0.0015 MDMin: 94 22:53:30 -5663.567072 0.0024 MDMin: 95 22:53:30 -5663.567073 0.0023 MDMin: 96 22:53:30 -5663.567074 0.0013 MDMin: 97 22:53:31 -5663.567075 0.0013 MDMin: 98 22:53:31 -5663.567077 0.0012 MDMin: 99 22:53:32 -5663.567079 0.0021 MDMin: 100 22:53:32 -5663.567080 0.0019 MDMin: 101 22:53:33 -5663.567081 0.0011 MDMin: 102 22:53:33 -5663.567081 0.0011 MDMin: 103 22:53:33 -5663.567083 0.0011 MDMin: 104 22:53:34 -5663.567085 0.0017 MDMin: 105 22:53:34 -5663.567086 0.0016 MDMin: 106 22:53:34 -5663.567087 0.0010 MDMin: 107 22:53:35 -5663.567088 0.0010 MDMin: 108 22:53:35 -5663.567090 0.0010 MDMin: 109 22:53:36 -5663.567091 0.0015 MDMin: 110 22:53:36 -5663.567093 0.0013 MDMin: 111 22:53:36 -5663.567093 0.0010 MDMin: 112 22:53:37 -5663.567094 0.0010 Optimization terminated successfully. Current function value: 5663.563074 Iterations: 15 Function evaluations: 30 Formation Energy: 5.95934842026 Migration Energy: 0.880872306205 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9153776125472177, 6.079228233420054] [6, 0.893766497038996, 6.0018824782482625] [7, 0.8808723062047648, 5.95934842025963] [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: [0.9153776125472177, 0.893766497038996] Fitting Results: (array([0.8640809 , 6.41208922]), 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: [0.893766497038996, 0.8808723062047648] Fitting Results: (array([0.85894203, 7.52208512]), 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: [0.9153776125472177, 0.893766497038996, 0.8808723062047648] Fitting Results: (array([0.86177716, 6.73428106]), array([1.02428189e-06]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [6.079228233420054, 6.0018824782482625] Fitting Results: (array([ 5.89563831, 22.94874055]), 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: [6.0018824782482625, 5.95934842025963] Fitting Results: (array([ 5.88700703, 24.81309676]), 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: [6.079228233420054, 6.0018824782482625, 5.95934842025963] Fitting Results: (array([ 5.89176893, 23.48989602]), array([2.88957872e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8589420288804029, 0.002835181623607334] Vacancy Formation Energy: [5.887007030294713, 0.004761913711108026] FIRE Uncertainty: 1.24440994114e-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" 0.8589420288804029 "source-unit" "eV" "source-std-uncert-value" 0.002835181623607334 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.18056891859 "source-unit" "angstrom" } "host-b" { "source-value" 3.18056891859 "source-unit" "angstrom" } "host-c" { "source-value" 3.18056891859 "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" [ "W" ] } } { "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" 5.887007030294713 "source-unit" "eV" "source-std-uncert-value" 0.004761913711108026 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.18056891859 "source-unit" "angstrom" } "host-b" { "source-value" 3.18056891859 "source-unit" "angstrom" } "host-c" { "source-value" 3.18056891859 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -16.555922027388565 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.18056891859 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.18056891859 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.18056891859 "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" [ "W" ] } } ]