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 Morse_Shifted_GirifalcoWeizer_1959LowCutoff_W__MO_489351836217_004 bcc [3.180568918585777] 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 12:11:10 -2052.274641 3.7330 MDMin: 1 12:11:10 -2053.383336 1.1176 MDMin: 2 12:11:11 -2053.800009 0.9098 MDMin: 3 12:11:12 -2053.953353 0.7228 MDMin: 4 12:11:12 -2054.075966 0.2885 MDMin: 5 12:11:13 -2054.119616 0.2512 MDMin: 6 12:11:13 -2054.084575 0.6427 MDMin: 7 12:11:13 -2054.151793 0.3263 MDMin: 8 12:11:14 -2054.187968 0.1495 MDMin: 9 12:11:14 -2054.195522 0.1309 MDMin: 10 12:11:15 -2054.188665 0.2395 MDMin: 11 12:11:15 -2054.195603 0.1914 MDMin: 12 12:11:15 -2054.211380 0.1037 MDMin: 13 12:11:16 -2054.213645 0.0785 MDMin: 14 12:11:16 -2054.212867 0.0985 MDMin: 15 12:11:16 -2054.212642 0.1195 MDMin: 16 12:11:17 -2054.217806 0.0708 MDMin: 17 12:11:17 -2054.218920 0.0577 MDMin: 18 12:11:18 -2054.219520 0.0664 MDMin: 19 12:11:18 -2054.219847 0.1162 MDMin: 20 12:11:18 -2054.220246 0.0932 MDMin: 21 12:11:18 -2054.220507 0.0553 MDMin: 22 12:11:19 -2054.220663 0.0467 MDMin: 23 12:11:19 -2054.220888 0.0553 MDMin: 24 12:11:19 -2054.221050 0.0619 MDMin: 25 12:11:20 -2054.221141 0.0600 MDMin: 26 12:11:20 -2054.221208 0.0418 MDMin: 27 12:11:20 -2054.221267 0.0386 MDMin: 28 12:11:21 -2054.221350 0.0395 MDMin: 29 12:11:21 -2054.221415 0.0497 MDMin: 30 12:11:22 -2054.221458 0.0423 MDMin: 31 12:11:22 -2054.221487 0.0347 MDMin: 32 12:11:23 -2054.221512 0.0304 MDMin: 33 12:11:23 -2054.221544 0.0310 MDMin: 34 12:11:24 -2054.221580 0.0369 MDMin: 35 12:11:24 -2054.221600 0.0335 MDMin: 36 12:11:25 -2054.221613 0.0272 MDMin: 37 12:11:25 -2054.221624 0.0232 MDMin: 38 12:11:25 -2054.221640 0.0247 MDMin: 39 12:11:25 -2054.221658 0.0273 MDMin: 40 12:11:26 -2054.221668 0.0268 MDMin: 41 12:11:26 -2054.221675 0.0200 MDMin: 42 12:11:27 -2054.221679 0.0172 MDMin: 43 12:11:27 -2054.221691 0.0182 MDMin: 44 12:11:28 -2054.221697 0.0222 MDMin: 45 12:11:28 -2054.221703 0.0194 MDMin: 46 12:11:29 -2054.221707 0.0151 MDMin: 47 12:11:29 -2054.221711 0.0138 MDMin: 48 12:11:30 -2054.221716 0.0136 MDMin: 49 12:11:31 -2054.221721 0.0165 MDMin: 50 12:11:31 -2054.221725 0.0157 MDMin: 51 12:11:32 -2054.221727 0.0117 MDMin: 52 12:11:33 -2054.221729 0.0097 MDMin: 53 12:11:34 -2054.221732 0.0105 MDMin: 54 12:11:35 -2054.221737 0.0142 MDMin: 55 12:11:35 -2054.221739 0.0117 MDMin: 56 12:11:36 -2054.221740 0.0085 MDMin: 57 12:11:36 -2054.221742 0.0082 MDMin: 58 12:11:37 -2054.221744 0.0077 MDMin: 59 12:11:38 -2054.221748 0.0107 MDMin: 60 12:11:39 -2054.221749 0.0101 MDMin: 61 12:11:40 -2054.221751 0.0070 MDMin: 62 12:11:41 -2054.221752 0.0065 MDMin: 63 12:11:41 -2054.221754 0.0065 MDMin: 64 12:11:42 -2054.221757 0.0092 MDMin: 65 12:11:43 -2054.221759 0.0076 MDMin: 66 12:11:44 -2054.221759 0.0057 MDMin: 67 12:11:44 -2054.221761 0.0055 MDMin: 68 12:11:45 -2054.221762 0.0053 MDMin: 69 12:11:45 -2054.221765 0.0070 MDMin: 70 12:11:46 -2054.221766 0.0064 MDMin: 71 12:11:46 -2054.221767 0.0048 MDMin: 72 12:11:47 -2054.221768 0.0045 MDMin: 73 12:11:47 -2054.221770 0.0045 MDMin: 74 12:11:48 -2054.221772 0.0059 MDMin: 75 12:11:49 -2054.221773 0.0046 MDMin: 76 12:11:49 -2054.221774 0.0040 MDMin: 77 12:11:50 -2054.221776 0.0038 MDMin: 78 12:11:51 -2054.221777 0.0038 MDMin: 79 12:11:51 -2054.221779 0.0043 MDMin: 80 12:11:52 -2054.221780 0.0036 MDMin: 81 12:11:52 -2054.221781 0.0033 MDMin: 82 12:11:53 -2054.221782 0.0032 MDMin: 83 12:11:53 -2054.221784 0.0032 MDMin: 84 12:11:54 -2054.221785 0.0036 MDMin: 85 12:11:54 -2054.221787 0.0029 MDMin: 86 12:11:55 -2054.221787 0.0028 MDMin: 87 12:11:55 -2054.221789 0.0027 MDMin: 88 12:11:56 -2054.221791 0.0032 MDMin: 89 12:11:57 -2054.221792 0.0027 MDMin: 90 12:11:57 -2054.221793 0.0025 MDMin: 91 12:11:58 -2054.221794 0.0023 MDMin: 92 12:11:59 -2054.221796 0.0024 MDMin: 93 12:12:00 -2054.221797 0.0024 MDMin: 94 12:12:01 -2054.221798 0.0022 MDMin: 95 12:12:01 -2054.221799 0.0021 MDMin: 96 12:12:02 -2054.221800 0.0020 MDMin: 97 12:12:03 -2054.221802 0.0021 MDMin: 98 12:12:04 -2054.221803 0.0020 MDMin: 99 12:12:04 -2054.221804 0.0018 MDMin: 100 12:12:05 -2054.221805 0.0018 MDMin: 101 12:12:06 -2054.221807 0.0018 MDMin: 102 12:12:06 -2054.221808 0.0018 MDMin: 103 12:12:07 -2054.221809 0.0017 MDMin: 104 12:12:08 -2054.221810 0.0017 MDMin: 105 12:12:09 -2054.221812 0.0017 MDMin: 106 12:12:10 -2054.221813 0.0017 MDMin: 107 12:12:10 -2054.221814 0.0017 MDMin: 108 12:12:11 -2054.221815 0.0017 MDMin: 109 12:12:12 -2054.221816 0.0016 MDMin: 110 12:12:13 -2054.221817 0.0017 MDMin: 111 12:12:13 -2054.221819 0.0016 MDMin: 112 12:12:14 -2054.221820 0.0017 MDMin: 113 12:12:15 -2054.221821 0.0015 MDMin: 114 12:12:15 -2054.221822 0.0016 MDMin: 115 12:12:16 -2054.221823 0.0018 MDMin: 116 12:12:17 -2054.221825 0.0017 MDMin: 117 12:12:18 -2054.221825 0.0015 MDMin: 118 12:12:19 -2054.221827 0.0016 MDMin: 119 12:12:20 -2054.221828 0.0016 MDMin: 120 12:12:20 -2054.221829 0.0016 MDMin: 121 12:12:21 -2054.221830 0.0015 MDMin: 122 12:12:22 -2054.221831 0.0016 MDMin: 123 12:12:22 -2054.221832 0.0015 MDMin: 124 12:12:23 -2054.221834 0.0016 MDMin: 125 12:12:23 -2054.221835 0.0017 MDMin: 126 12:12:24 -2054.221836 0.0015 MDMin: 127 12:12:25 -2054.221837 0.0015 MDMin: 128 12:12:26 -2054.221838 0.0017 MDMin: 129 12:12:26 -2054.221839 0.0014 MDMin: 130 12:12:27 -2054.221840 0.0015 MDMin: 131 12:12:28 -2054.221841 0.0014 MDMin: 132 12:12:28 -2054.221842 0.0015 MDMin: 133 12:12:29 -2054.221843 0.0017 MDMin: 134 12:12:30 -2054.221844 0.0015 MDMin: 135 12:12:31 -2054.221845 0.0014 MDMin: 136 12:12:32 -2054.221846 0.0014 MDMin: 137 12:12:32 -2054.221847 0.0014 MDMin: 138 12:12:33 -2054.221848 0.0018 MDMin: 139 12:12:34 -2054.221850 0.0014 MDMin: 140 12:12:34 -2054.221851 0.0014 MDMin: 141 12:12:35 -2054.221852 0.0014 MDMin: 142 12:12:36 -2054.221853 0.0016 MDMin: 143 12:12:37 -2054.221854 0.0014 MDMin: 144 12:12:37 -2054.221855 0.0014 MDMin: 145 12:12:38 -2054.221856 0.0017 MDMin: 146 12:12:39 -2054.221857 0.0014 MDMin: 147 12:12:39 -2054.221858 0.0014 MDMin: 148 12:12:40 -2054.221859 0.0013 MDMin: 149 12:12:41 -2054.221860 0.0013 MDMin: 150 12:12:41 -2054.221861 0.0018 MDMin: 151 12:12:42 -2054.221863 0.0013 MDMin: 152 12:12:43 -2054.221864 0.0013 MDMin: 153 12:12:43 -2054.221864 0.0013 MDMin: 154 12:12:44 -2054.221866 0.0015 MDMin: 155 12:12:45 -2054.221867 0.0013 MDMin: 156 12:12:46 -2054.221867 0.0013 MDMin: 157 12:12:46 -2054.221869 0.0017 MDMin: 158 12:12:47 -2054.221870 0.0013 MDMin: 159 12:12:47 -2054.221871 0.0014 MDMin: 160 12:12:49 -2054.221872 0.0012 MDMin: 161 12:12:49 -2054.221873 0.0014 MDMin: 162 12:12:50 -2054.221874 0.0014 MDMin: 163 12:12:50 -2054.221875 0.0012 MDMin: 164 12:12:51 -2054.221876 0.0019 MDMin: 165 12:12:52 -2054.221878 0.0013 MDMin: 166 12:12:52 -2054.221879 0.0014 MDMin: 167 12:12:53 -2054.221880 0.0012 MDMin: 168 12:12:53 -2054.221881 0.0012 MDMin: 169 12:12:54 -2054.221881 0.0017 MDMin: 170 12:12:54 -2054.221883 0.0012 MDMin: 171 12:12:55 -2054.221883 0.0015 MDMin: 172 12:12:56 -2054.221884 0.0012 MDMin: 173 12:12:57 -2054.221885 0.0011 MDMin: 174 12:12:57 -2054.221887 0.0019 MDMin: 175 12:12:59 -2054.221888 0.0013 MDMin: 176 12:12:59 -2054.221889 0.0014 MDMin: 177 12:13:00 -2054.221890 0.0011 MDMin: 178 12:13:01 -2054.221891 0.0014 MDMin: 179 12:13:02 -2054.221892 0.0011 MDMin: 180 12:13:02 -2054.221893 0.0011 MDMin: 181 12:13:03 -2054.221894 0.0018 MDMin: 182 12:13:04 -2054.221896 0.0013 MDMin: 183 12:13:04 -2054.221897 0.0015 MDMin: 184 12:13:05 -2054.221898 0.0012 MDMin: 185 12:13:06 -2054.221899 0.0011 MDMin: 186 12:13:07 -2054.221900 0.0017 MDMin: 187 12:13:08 -2054.221901 0.0011 MDMin: 188 12:13:09 -2054.221902 0.0015 MDMin: 189 12:13:09 -2054.221903 0.0012 MDMin: 190 12:13:10 -2054.221903 0.0010 MDMin: 191 12:13:11 -2054.221905 0.0019 MDMin: 192 12:13:12 -2054.221906 0.0014 MDMin: 193 12:13:13 -2054.221908 0.0015 MDMin: 194 12:13:14 -2054.221908 0.0012 MDMin: 195 12:13:14 -2054.221909 0.0014 MDMin: 196 12:13:15 -2054.221910 0.0011 MDMin: 197 12:13:16 -2054.221911 0.0010 MDMin: 198 12:13:17 -2054.221912 0.0018 MDMin: 199 12:13:18 -2054.221913 0.0013 MDMin: 200 12:13:18 -2054.221915 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2054.217720 Iterations: 15 Function evaluations: 30 Formation Energy: 6.079230857955281 Migration Energy: 0.9153417365641872 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:13:22 -3558.941339 3.7586 MDMin: 1 12:13:22 -3560.060394 1.1180 MDMin: 2 12:13:23 -3560.471329 0.9488 MDMin: 3 12:13:24 -3560.630111 0.7276 MDMin: 4 12:13:25 -3560.752039 0.2832 MDMin: 5 12:13:26 -3560.794748 0.2500 MDMin: 6 12:13:27 -3560.765684 0.6049 MDMin: 7 12:13:28 -3560.824843 0.3369 MDMin: 8 12:13:29 -3560.866607 0.1478 MDMin: 9 12:13:30 -3560.875749 0.1252 MDMin: 10 12:13:31 -3560.871115 0.2156 MDMin: 11 12:13:32 -3560.873582 0.1938 MDMin: 12 12:13:33 -3560.894633 0.0861 MDMin: 13 12:13:33 -3560.898312 0.0776 MDMin: 14 12:13:34 -3560.897889 0.0915 MDMin: 15 12:13:35 -3560.891362 0.1366 MDMin: 16 12:13:35 -3560.902118 0.0733 MDMin: 17 12:13:36 -3560.905665 0.0521 MDMin: 18 12:13:37 -3560.906054 0.0533 MDMin: 19 12:13:38 -3560.904593 0.0712 MDMin: 20 12:13:38 -3560.906200 0.0683 MDMin: 21 12:13:39 -3560.908009 0.0611 MDMin: 22 12:13:40 -3560.908368 0.0369 MDMin: 23 12:13:41 -3560.908618 0.0422 MDMin: 24 12:13:42 -3560.908740 0.0677 MDMin: 25 12:13:42 -3560.908925 0.0609 MDMin: 26 12:13:43 -3560.909046 0.0316 MDMin: 27 12:13:44 -3560.909111 0.0253 MDMin: 28 12:13:44 -3560.909194 0.0265 MDMin: 29 12:13:45 -3560.909261 0.0374 MDMin: 30 12:13:46 -3560.909300 0.0375 MDMin: 31 12:13:47 -3560.909327 0.0232 MDMin: 32 12:13:48 -3560.909349 0.0203 MDMin: 33 12:13:48 -3560.909383 0.0209 MDMin: 34 12:13:49 -3560.909409 0.0317 MDMin: 35 12:13:50 -3560.909423 0.0275 MDMin: 36 12:13:51 -3560.909433 0.0185 MDMin: 37 12:13:52 -3560.909442 0.0163 MDMin: 38 12:13:53 -3560.909456 0.0170 MDMin: 39 12:13:53 -3560.909467 0.0215 MDMin: 40 12:13:54 -3560.909473 0.0199 MDMin: 41 12:13:55 -3560.909477 0.0145 MDMin: 42 12:13:55 -3560.909481 0.0125 MDMin: 43 12:13:56 -3560.909487 0.0135 MDMin: 44 12:13:56 -3560.909493 0.0180 MDMin: 45 12:13:57 -3560.909496 0.0165 MDMin: 46 12:13:57 -3560.909498 0.0111 MDMin: 47 12:13:58 -3560.909500 0.0108 MDMin: 48 12:13:59 -3560.909503 0.0100 MDMin: 49 12:13:59 -3560.909507 0.0152 MDMin: 50 12:14:00 -3560.909508 0.0138 MDMin: 51 12:14:01 -3560.909510 0.0094 MDMin: 52 12:14:02 -3560.909511 0.0085 MDMin: 53 12:14:03 -3560.909514 0.0086 MDMin: 54 12:14:03 -3560.909516 0.0125 MDMin: 55 12:14:04 -3560.909518 0.0109 MDMin: 56 12:14:04 -3560.909519 0.0074 MDMin: 57 12:14:05 -3560.909520 0.0072 MDMin: 58 12:14:06 -3560.909522 0.0069 MDMin: 59 12:14:07 -3560.909524 0.0090 MDMin: 60 12:14:08 -3560.909525 0.0079 MDMin: 61 12:14:09 -3560.909526 0.0063 MDMin: 62 12:14:10 -3560.909527 0.0059 MDMin: 63 12:14:11 -3560.909529 0.0059 MDMin: 64 12:14:12 -3560.909531 0.0076 MDMin: 65 12:14:13 -3560.909533 0.0072 MDMin: 66 12:14:14 -3560.909533 0.0052 MDMin: 67 12:14:14 -3560.909534 0.0051 MDMin: 68 12:14:15 -3560.909536 0.0048 MDMin: 69 12:14:16 -3560.909538 0.0073 MDMin: 70 12:14:16 -3560.909539 0.0072 MDMin: 71 12:14:17 -3560.909540 0.0044 MDMin: 72 12:14:19 -3560.909541 0.0042 MDMin: 73 12:14:20 -3560.909542 0.0041 MDMin: 74 12:14:21 -3560.909544 0.0062 MDMin: 75 12:14:22 -3560.909545 0.0059 MDMin: 76 12:14:23 -3560.909546 0.0036 MDMin: 77 12:14:24 -3560.909547 0.0036 MDMin: 78 12:14:25 -3560.909549 0.0034 MDMin: 79 12:14:26 -3560.909550 0.0049 MDMin: 80 12:14:27 -3560.909551 0.0047 MDMin: 81 12:14:28 -3560.909552 0.0030 MDMin: 82 12:14:28 -3560.909553 0.0030 MDMin: 83 12:14:29 -3560.909555 0.0029 MDMin: 84 12:14:30 -3560.909556 0.0039 MDMin: 85 12:14:31 -3560.909558 0.0037 MDMin: 86 12:14:32 -3560.909558 0.0026 MDMin: 87 12:14:33 -3560.909559 0.0025 MDMin: 88 12:14:34 -3560.909561 0.0024 MDMin: 89 12:14:36 -3560.909563 0.0034 MDMin: 90 12:14:37 -3560.909564 0.0032 MDMin: 91 12:14:37 -3560.909565 0.0022 MDMin: 92 12:14:37 -3560.909566 0.0021 MDMin: 93 12:14:39 -3560.909567 0.0020 MDMin: 94 12:14:39 -3560.909569 0.0029 MDMin: 95 12:14:41 -3560.909570 0.0028 MDMin: 96 12:14:42 -3560.909571 0.0018 MDMin: 97 12:14:42 -3560.909572 0.0018 MDMin: 98 12:14:43 -3560.909573 0.0017 MDMin: 99 12:14:44 -3560.909575 0.0026 MDMin: 100 12:14:45 -3560.909576 0.0023 MDMin: 101 12:14:46 -3560.909577 0.0015 MDMin: 102 12:14:47 -3560.909578 0.0015 MDMin: 103 12:14:48 -3560.909579 0.0014 MDMin: 104 12:14:49 -3560.909581 0.0021 MDMin: 105 12:14:50 -3560.909582 0.0020 MDMin: 106 12:14:51 -3560.909583 0.0014 MDMin: 107 12:14:51 -3560.909584 0.0014 MDMin: 108 12:14:52 -3560.909586 0.0013 MDMin: 109 12:14:53 -3560.909587 0.0019 MDMin: 110 12:14:54 -3560.909588 0.0017 MDMin: 111 12:14:55 -3560.909589 0.0014 MDMin: 112 12:14:55 -3560.909590 0.0013 MDMin: 113 12:14:56 -3560.909592 0.0014 MDMin: 114 12:14:57 -3560.909593 0.0016 MDMin: 115 12:14:58 -3560.909594 0.0015 MDMin: 116 12:14:58 -3560.909595 0.0013 MDMin: 117 12:14:59 -3560.909596 0.0013 MDMin: 118 12:15:00 -3560.909598 0.0013 MDMin: 119 12:15:01 -3560.909599 0.0013 MDMin: 120 12:15:01 -3560.909601 0.0012 MDMin: 121 12:15:02 -3560.909601 0.0013 MDMin: 122 12:15:03 -3560.909602 0.0013 MDMin: 123 12:15:03 -3560.909604 0.0013 MDMin: 124 12:15:04 -3560.909606 0.0012 MDMin: 125 12:15:05 -3560.909607 0.0013 MDMin: 126 12:15:06 -3560.909607 0.0012 MDMin: 127 12:15:07 -3560.909608 0.0013 MDMin: 128 12:15:07 -3560.909610 0.0012 MDMin: 129 12:15:07 -3560.909612 0.0013 MDMin: 130 12:15:08 -3560.909613 0.0012 MDMin: 131 12:15:09 -3560.909613 0.0012 MDMin: 132 12:15:09 -3560.909614 0.0012 MDMin: 133 12:15:10 -3560.909616 0.0012 MDMin: 134 12:15:10 -3560.909618 0.0012 MDMin: 135 12:15:11 -3560.909619 0.0012 MDMin: 136 12:15:11 -3560.909619 0.0012 MDMin: 137 12:15:12 -3560.909620 0.0012 MDMin: 138 12:15:13 -3560.909622 0.0011 MDMin: 139 12:15:13 -3560.909624 0.0012 MDMin: 140 12:15:14 -3560.909625 0.0011 MDMin: 141 12:15:14 -3560.909625 0.0012 MDMin: 142 12:15:14 -3560.909626 0.0011 MDMin: 143 12:15:14 -3560.909628 0.0011 MDMin: 144 12:15:14 -3560.909630 0.0011 MDMin: 145 12:15:15 -3560.909631 0.0011 MDMin: 146 12:15:16 -3560.909631 0.0011 MDMin: 147 12:15:16 -3560.909632 0.0011 MDMin: 148 12:15:17 -3560.909634 0.0011 MDMin: 149 12:15:18 -3560.909635 0.0011 MDMin: 150 12:15:19 -3560.909636 0.0010 MDMin: 151 12:15:19 -3560.909637 0.0011 MDMin: 152 12:15:20 -3560.909638 0.0011 MDMin: 153 12:15:20 -3560.909640 0.0011 MDMin: 154 12:15:21 -3560.909641 0.0010 MDMin: 155 12:15:22 -3560.909642 0.0011 MDMin: 156 12:15:22 -3560.909643 0.0010 MDMin: 157 12:15:23 -3560.909644 0.0010 MDMin: 158 12:15:24 -3560.909646 0.0010 MDMin: 159 12:15:24 -3560.909647 0.0010 MDMin: 160 12:15:25 -3560.909648 0.0010 Optimization terminated successfully. Current function value: 3560.905540 Iterations: 15 Function evaluations: 30 Formation Energy: 6.001884820723717 Migration Energy: 0.8937719003424718 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:15:27 -5661.584193 3.7703 MDMin: 1 12:15:27 -5662.709739 1.1219 MDMin: 2 12:15:28 -5663.116420 0.9712 MDMin: 3 12:15:29 -5663.279670 0.7302 MDMin: 4 12:15:30 -5663.401790 0.2806 MDMin: 5 12:15:31 -5663.444451 0.2487 MDMin: 6 12:15:32 -5663.416749 0.6152 MDMin: 7 12:15:32 -5663.476176 0.3439 MDMin: 8 12:15:34 -5663.517509 0.1460 MDMin: 9 12:15:34 -5663.527002 0.1232 MDMin: 10 12:15:35 -5663.520405 0.2586 MDMin: 11 12:15:35 -5663.526223 0.2252 MDMin: 12 12:15:36 -5663.548285 0.0831 MDMin: 13 12:15:37 -5663.551890 0.0745 MDMin: 14 12:15:38 -5663.550205 0.1292 MDMin: 15 12:15:39 -5663.546922 0.1548 MDMin: 16 12:15:39 -5663.558612 0.0644 MDMin: 17 12:15:40 -5663.561165 0.0499 MDMin: 18 12:15:40 -5663.562058 0.0484 MDMin: 19 12:15:41 -5663.560152 0.1052 MDMin: 20 12:15:42 -5663.562617 0.0910 MDMin: 21 12:15:42 -5663.564596 0.0402 MDMin: 22 12:15:43 -5663.565023 0.0340 MDMin: 23 12:15:44 -5663.565433 0.0364 MDMin: 24 12:15:45 -5663.565683 0.0654 MDMin: 25 12:15:45 -5663.565931 0.0550 MDMin: 26 12:15:46 -5663.566103 0.0279 MDMin: 27 12:15:46 -5663.566208 0.0234 MDMin: 28 12:15:47 -5663.566376 0.0245 MDMin: 29 12:15:48 -5663.566510 0.0425 MDMin: 30 12:15:48 -5663.566576 0.0369 MDMin: 31 12:15:49 -5663.566627 0.0205 MDMin: 32 12:15:50 -5663.566670 0.0179 MDMin: 33 12:15:50 -5663.566735 0.0179 MDMin: 34 12:15:50 -5663.566792 0.0233 MDMin: 35 12:15:51 -5663.566821 0.0200 MDMin: 36 12:15:51 -5663.566843 0.0147 MDMin: 37 12:15:51 -5663.566862 0.0119 MDMin: 38 12:15:52 -5663.566891 0.0129 MDMin: 39 12:15:53 -5663.566917 0.0180 MDMin: 40 12:15:53 -5663.566932 0.0174 MDMin: 41 12:15:54 -5663.566942 0.0103 MDMin: 42 12:15:55 -5663.566951 0.0090 MDMin: 43 12:15:56 -5663.566965 0.0092 MDMin: 44 12:15:56 -5663.566978 0.0147 MDMin: 45 12:15:57 -5663.566986 0.0133 MDMin: 46 12:15:57 -5663.566991 0.0079 MDMin: 47 12:15:58 -5663.566996 0.0067 MDMin: 48 12:15:58 -5663.567004 0.0071 MDMin: 49 12:15:59 -5663.567011 0.0118 MDMin: 50 12:16:00 -5663.567016 0.0106 MDMin: 51 12:16:00 -5663.567019 0.0061 MDMin: 52 12:16:01 -5663.567022 0.0058 MDMin: 53 12:16:02 -5663.567027 0.0057 MDMin: 54 12:16:02 -5663.567031 0.0094 MDMin: 55 12:16:03 -5663.567034 0.0087 MDMin: 56 12:16:04 -5663.567036 0.0051 MDMin: 57 12:16:04 -5663.567038 0.0051 MDMin: 58 12:16:05 -5663.567041 0.0048 MDMin: 59 12:16:05 -5663.567045 0.0077 MDMin: 60 12:16:05 -5663.567047 0.0069 MDMin: 61 12:16:05 -5663.567048 0.0045 MDMin: 62 12:16:06 -5663.567049 0.0043 MDMin: 63 12:16:06 -5663.567052 0.0042 MDMin: 64 12:16:07 -5663.567055 0.0062 MDMin: 65 12:16:07 -5663.567056 0.0057 MDMin: 66 12:16:08 -5663.567057 0.0038 MDMin: 67 12:16:08 -5663.567059 0.0036 MDMin: 68 12:16:09 -5663.567061 0.0036 MDMin: 69 12:16:10 -5663.567063 0.0053 MDMin: 70 12:16:10 -5663.567065 0.0047 MDMin: 71 12:16:11 -5663.567066 0.0032 MDMin: 72 12:16:11 -5663.567067 0.0031 MDMin: 73 12:16:12 -5663.567069 0.0030 MDMin: 74 12:16:13 -5663.567071 0.0044 MDMin: 75 12:16:14 -5663.567072 0.0042 MDMin: 76 12:16:15 -5663.567073 0.0027 MDMin: 77 12:16:16 -5663.567074 0.0026 MDMin: 78 12:16:17 -5663.567076 0.0026 MDMin: 79 12:16:17 -5663.567078 0.0039 MDMin: 80 12:16:18 -5663.567079 0.0034 MDMin: 81 12:16:19 -5663.567080 0.0023 MDMin: 82 12:16:20 -5663.567081 0.0022 MDMin: 83 12:16:22 -5663.567083 0.0022 MDMin: 84 12:16:22 -5663.567085 0.0031 MDMin: 85 12:16:23 -5663.567086 0.0030 MDMin: 86 12:16:24 -5663.567087 0.0019 MDMin: 87 12:16:24 -5663.567088 0.0019 MDMin: 88 12:16:25 -5663.567089 0.0018 MDMin: 89 12:16:26 -5663.567092 0.0028 MDMin: 90 12:16:27 -5663.567093 0.0023 MDMin: 91 12:16:28 -5663.567094 0.0016 MDMin: 92 12:16:29 -5663.567095 0.0015 MDMin: 93 12:16:29 -5663.567096 0.0016 MDMin: 94 12:16:30 -5663.567098 0.0022 MDMin: 95 12:16:30 -5663.567099 0.0018 MDMin: 96 12:16:31 -5663.567100 0.0014 MDMin: 97 12:16:31 -5663.567101 0.0013 MDMin: 98 12:16:32 -5663.567102 0.0015 MDMin: 99 12:16:32 -5663.567104 0.0017 MDMin: 100 12:16:33 -5663.567105 0.0012 MDMin: 101 12:16:33 -5663.567106 0.0011 MDMin: 102 12:16:34 -5663.567107 0.0016 MDMin: 103 12:16:35 -5663.567108 0.0014 MDMin: 104 12:16:35 -5663.567110 0.0013 MDMin: 105 12:16:36 -5663.567110 0.0015 MDMin: 106 12:16:37 -5663.567111 0.0010 MDMin: 107 12:16:38 -5663.567113 0.0014 MDMin: 108 12:16:39 -5663.567114 0.0013 MDMin: 109 12:16:40 -5663.567115 0.0010 MDMin: 110 12:16:41 -5663.567116 0.0014 MDMin: 111 12:16:41 -5663.567117 0.0010 MDMin: 112 12:16:41 -5663.567118 0.0010 Optimization terminated successfully. Current function value: 5663.563088 Iterations: 15 Function evaluations: 30 Formation Energy: 5.95936086252641 Migration Energy: 0.8808458672992856 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9153417365641872, 6.079230857955281] [6, 0.8937719003424718, 6.001884820723717] [7, 0.8808458672992856, 5.95936086252641] [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: [0.9153417365641872, 0.8937719003424718] Fitting Results: (array([0.864143 , 6.39984152]), 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: [0.8937719003424718, 0.8808458672992856] Fitting Results: (array([0.85886143, 7.54066091]), 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: [0.9153417365641872, 0.8937719003424718, 0.8808458672992856] Fitting Results: (array([0.86177529, 6.73098031]), array([1.08195833e-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: [6.079230857955281, 6.001884820723717] Fitting Results: (array([ 5.89564026, 22.94882423]), 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: [6.001884820723717, 5.95936086252641] Fitting Results: (array([ 5.88703665, 24.80720484]), 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: [6.079230857955281, 6.001884820723717, 5.95936086252641] Fitting Results: (array([ 5.89178328, 23.48824521]), array([2.87108515e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8588614331470948, 0.0029138557034721346] Vacancy Formation Energy: [5.887036650159336, 0.0047466346952251826] 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" 0.8588614331470948 "source-unit" "eV" "source-std-uncert-value" 0.0029138557034721346 } "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" 3.180568918585777 "source-unit" "angstrom" } "host-b" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "host-c" { "source-value" 3.180568918585777 "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" 5.887036650159336 "source-unit" "eV" "source-std-uncert-value" 0.0047466346952251826 } "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" 3.180568918585777 "source-unit" "angstrom" } "host-b" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "host-c" { "source-value" 3.180568918585777 "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" -16.55592202738857 "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" 3.180568918585777 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.180568918585777 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.180568918585777 "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" ] } } ]