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: Ti EAM_Dynamo_Zope_Mishin_TiAl__MO_117656786760_004 hcp [2.88107224552, 4.86086336069] 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 15:47:14 -1200.449580 1.5035 MDMin: 1 15:47:14 -1200.625119 1.2304 MDMin: 2 15:47:15 -1200.931881 0.5424 MDMin: 3 15:47:15 -1201.094398 0.1458 MDMin: 4 15:47:15 -1201.135990 0.1901 MDMin: 5 15:47:15 -1201.148044 0.0696 MDMin: 6 15:47:15 -1201.155901 0.0478 MDMin: 7 15:47:15 -1201.163052 0.1263 MDMin: 8 15:47:16 -1201.167252 0.2853 MDMin: 9 15:47:16 -1201.168153 0.0904 MDMin: 10 15:47:16 -1201.169895 0.0928 MDMin: 11 15:47:16 -1201.171276 0.0709 MDMin: 12 15:47:17 -1201.172411 0.0518 MDMin: 13 15:47:17 -1201.173384 0.0533 MDMin: 14 15:47:17 -1201.174246 0.0640 MDMin: 15 15:47:17 -1201.174997 0.0705 MDMin: 16 15:47:17 -1201.175606 0.0647 MDMin: 17 15:47:17 -1201.176138 0.0519 MDMin: 18 15:47:18 -1201.176626 0.0408 MDMin: 19 15:47:18 -1201.177092 0.0404 MDMin: 20 15:47:18 -1201.177519 0.0405 MDMin: 21 15:47:18 -1201.177888 0.0363 MDMin: 22 15:47:18 -1201.178216 0.0311 MDMin: 23 15:47:19 -1201.178539 0.0286 MDMin: 24 15:47:19 -1201.178850 0.0293 MDMin: 25 15:47:19 -1201.179129 0.0282 MDMin: 26 15:47:19 -1201.179367 0.0247 MDMin: 27 15:47:19 -1201.179594 0.0209 MDMin: 28 15:47:19 -1201.179818 0.0208 MDMin: 29 15:47:20 -1201.180034 0.0214 MDMin: 30 15:47:20 -1201.180223 0.0210 MDMin: 31 15:47:20 -1201.180390 0.0175 MDMin: 32 15:47:20 -1201.180552 0.0159 MDMin: 33 15:47:20 -1201.180715 0.0164 MDMin: 34 15:47:20 -1201.180869 0.0178 MDMin: 35 15:47:20 -1201.181007 0.0170 MDMin: 36 15:47:21 -1201.181130 0.0145 MDMin: 37 15:47:21 -1201.181250 0.0133 MDMin: 38 15:47:21 -1201.181373 0.0144 MDMin: 39 15:47:21 -1201.181492 0.0156 MDMin: 40 15:47:21 -1201.181594 0.0147 MDMin: 41 15:47:21 -1201.181687 0.0121 MDMin: 42 15:47:22 -1201.181781 0.0117 MDMin: 43 15:47:22 -1201.181877 0.0127 MDMin: 44 15:47:22 -1201.181969 0.0144 MDMin: 45 15:47:22 -1201.182048 0.0128 MDMin: 46 15:47:22 -1201.182120 0.0109 MDMin: 47 15:47:22 -1201.182194 0.0102 MDMin: 48 15:47:22 -1201.182272 0.0120 MDMin: 49 15:47:23 -1201.182344 0.0131 MDMin: 50 15:47:23 -1201.182407 0.0122 MDMin: 51 15:47:23 -1201.182464 0.0097 MDMin: 52 15:47:23 -1201.182523 0.0098 MDMin: 53 15:47:23 -1201.182585 0.0111 MDMin: 54 15:47:23 -1201.182644 0.0130 MDMin: 55 15:47:23 -1201.182693 0.0114 MDMin: 56 15:47:23 -1201.182739 0.0094 MDMin: 57 15:47:23 -1201.182786 0.0091 MDMin: 58 15:47:24 -1201.182837 0.0108 MDMin: 59 15:47:24 -1201.182883 0.0119 MDMin: 60 15:47:24 -1201.182922 0.0098 MDMin: 61 15:47:24 -1201.182957 0.0087 MDMin: 62 15:47:24 -1201.182993 0.0105 MDMin: 63 15:47:24 -1201.183030 0.0135 MDMin: 64 15:47:24 -1201.183064 0.0155 MDMin: 65 15:47:25 -1201.183091 0.0123 MDMin: 66 15:47:25 -1201.183118 0.0101 MDMin: 67 15:47:25 -1201.183147 0.0106 MDMin: 68 15:47:25 -1201.183178 0.0131 MDMin: 69 15:47:25 -1201.183204 0.0133 MDMin: 70 15:47:25 -1201.183227 0.0100 MDMin: 71 15:47:26 -1201.183249 0.0082 MDMin: 72 15:47:26 -1201.183274 0.0093 MDMin: 73 15:47:26 -1201.183299 0.0113 MDMin: 74 15:47:26 -1201.183321 0.0113 MDMin: 75 15:47:27 -1201.183339 0.0080 MDMin: 76 15:47:27 -1201.183357 0.0071 MDMin: 77 15:47:27 -1201.183378 0.0081 MDMin: 78 15:47:27 -1201.183399 0.0103 MDMin: 79 15:47:28 -1201.183417 0.0096 MDMin: 80 15:47:28 -1201.183431 0.0068 MDMin: 81 15:47:28 -1201.183447 0.0060 MDMin: 82 15:47:28 -1201.183465 0.0075 MDMin: 83 15:47:28 -1201.183481 0.0092 MDMin: 84 15:47:29 -1201.183496 0.0083 MDMin: 85 15:47:29 -1201.183507 0.0057 MDMin: 86 15:47:29 -1201.183520 0.0054 MDMin: 87 15:47:29 -1201.183535 0.0066 MDMin: 88 15:47:29 -1201.183549 0.0083 MDMin: 89 15:47:30 -1201.183560 0.0070 MDMin: 90 15:47:30 -1201.183570 0.0048 MDMin: 91 15:47:30 -1201.183580 0.0045 MDMin: 92 15:47:30 -1201.183593 0.0059 MDMin: 93 15:47:30 -1201.183604 0.0072 MDMin: 94 15:47:30 -1201.183613 0.0058 MDMin: 95 15:47:31 -1201.183621 0.0039 MDMin: 96 15:47:31 -1201.183630 0.0039 MDMin: 97 15:47:31 -1201.183640 0.0050 MDMin: 98 15:47:31 -1201.183650 0.0062 MDMin: 99 15:47:31 -1201.183657 0.0048 MDMin: 100 15:47:32 -1201.183664 0.0033 MDMin: 101 15:47:32 -1201.183671 0.0032 MDMin: 102 15:47:32 -1201.183680 0.0042 MDMin: 103 15:47:32 -1201.183688 0.0052 MDMin: 104 15:47:32 -1201.183694 0.0041 MDMin: 105 15:47:32 -1201.183699 0.0027 MDMin: 106 15:47:33 -1201.183705 0.0028 MDMin: 107 15:47:33 -1201.183712 0.0036 MDMin: 108 15:47:33 -1201.183719 0.0042 MDMin: 109 15:47:33 -1201.183724 0.0031 MDMin: 110 15:47:33 -1201.183728 0.0022 MDMin: 111 15:47:33 -1201.183733 0.0023 MDMin: 112 15:47:34 -1201.183739 0.0029 MDMin: 113 15:47:34 -1201.183744 0.0035 MDMin: 114 15:47:34 -1201.183748 0.0028 MDMin: 115 15:47:34 -1201.183752 0.0021 MDMin: 116 15:47:34 -1201.183756 0.0022 MDMin: 117 15:47:34 -1201.183761 0.0028 MDMin: 118 15:47:35 -1201.183765 0.0031 MDMin: 119 15:47:35 -1201.183768 0.0022 MDMin: 120 15:47:35 -1201.183771 0.0016 MDMin: 121 15:47:35 -1201.183775 0.0017 MDMin: 122 15:47:35 -1201.183779 0.0024 MDMin: 123 15:47:35 -1201.183782 0.0028 MDMin: 124 15:47:35 -1201.183785 0.0024 MDMin: 125 15:47:36 -1201.183788 0.0019 MDMin: 126 15:47:36 -1201.183791 0.0022 MDMin: 127 15:47:36 -1201.183794 0.0027 MDMin: 128 15:47:36 -1201.183797 0.0032 MDMin: 129 15:47:36 -1201.183799 0.0031 MDMin: 130 15:47:36 -1201.183802 0.0024 MDMin: 131 15:47:37 -1201.183804 0.0024 MDMin: 132 15:47:37 -1201.183807 0.0027 MDMin: 133 15:47:37 -1201.183809 0.0031 MDMin: 134 15:47:37 -1201.183811 0.0026 MDMin: 135 15:47:37 -1201.183813 0.0018 MDMin: 136 15:47:37 -1201.183815 0.0017 MDMin: 137 15:47:38 -1201.183817 0.0019 MDMin: 138 15:47:38 -1201.183819 0.0022 MDMin: 139 15:47:38 -1201.183821 0.0020 MDMin: 140 15:47:38 -1201.183823 0.0016 MDMin: 141 15:47:38 -1201.183825 0.0014 MDMin: 142 15:47:38 -1201.183827 0.0015 MDMin: 143 15:47:39 -1201.183829 0.0016 MDMin: 144 15:47:39 -1201.183830 0.0016 MDMin: 145 15:47:39 -1201.183832 0.0013 MDMin: 146 15:47:39 -1201.183833 0.0013 MDMin: 147 15:47:39 -1201.183835 0.0011 MDMin: 148 15:47:39 -1201.183836 0.0015 MDMin: 149 15:47:39 -1201.183838 0.0016 MDMin: 150 15:47:40 -1201.183839 0.0015 MDMin: 151 15:47:40 -1201.183841 0.0010 Optimization terminated successfully. Current function value: 1201.180087 Iterations: 15 Function evaluations: 30 Formation Energy: 1.79317520213 Migration Energy: 0.780085553118 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:47:44 -2080.299065 1.5070 MDMin: 1 15:47:44 -2080.475444 1.2330 MDMin: 2 15:47:45 -2080.783360 0.5434 MDMin: 3 15:47:45 -2080.945242 0.1460 MDMin: 4 15:47:45 -2080.984941 0.1877 MDMin: 5 15:47:46 -2080.996384 0.0604 MDMin: 6 15:47:46 -2081.004147 0.0496 MDMin: 7 15:47:46 -2081.011136 0.1326 MDMin: 8 15:47:47 -2081.015264 0.3120 MDMin: 9 15:47:47 -2081.016047 0.1103 MDMin: 10 15:47:47 -2081.017748 0.1024 MDMin: 11 15:47:47 -2081.019004 0.0586 MDMin: 12 15:47:47 -2081.020183 0.0458 MDMin: 13 15:47:48 -2081.021320 0.0539 MDMin: 14 15:47:48 -2081.022296 0.0712 MDMin: 15 15:47:48 -2081.023035 0.0666 MDMin: 16 15:47:48 -2081.023661 0.0504 MDMin: 17 15:47:48 -2081.024283 0.0488 MDMin: 18 15:47:49 -2081.024894 0.0494 MDMin: 19 15:47:49 -2081.025389 0.0465 MDMin: 20 15:47:49 -2081.025780 0.0341 MDMin: 21 15:47:49 -2081.026184 0.0279 MDMin: 22 15:47:50 -2081.026603 0.0318 MDMin: 23 15:47:50 -2081.026985 0.0342 MDMin: 24 15:47:50 -2081.027286 0.0280 MDMin: 25 15:47:51 -2081.027546 0.0182 MDMin: 26 15:47:51 -2081.027821 0.0182 MDMin: 27 15:47:51 -2081.028116 0.0211 MDMin: 28 15:47:52 -2081.028366 0.0232 MDMin: 29 15:47:52 -2081.028552 0.0167 MDMin: 30 15:47:52 -2081.028733 0.0122 MDMin: 31 15:47:53 -2081.028931 0.0139 MDMin: 32 15:47:53 -2081.029140 0.0170 MDMin: 33 15:47:53 -2081.029305 0.0178 MDMin: 34 15:47:53 -2081.029428 0.0109 MDMin: 35 15:47:54 -2081.029559 0.0096 MDMin: 36 15:47:54 -2081.029709 0.0108 MDMin: 37 15:47:54 -2081.029861 0.0147 MDMin: 38 15:47:55 -2081.029973 0.0136 MDMin: 39 15:47:55 -2081.030060 0.0081 MDMin: 40 15:47:55 -2081.030159 0.0068 MDMin: 41 15:47:56 -2081.030276 0.0090 MDMin: 42 15:47:56 -2081.030391 0.0127 MDMin: 43 15:47:56 -2081.030472 0.0106 MDMin: 44 15:47:56 -2081.030536 0.0056 MDMin: 45 15:47:57 -2081.030613 0.0055 MDMin: 46 15:47:57 -2081.030706 0.0073 MDMin: 47 15:47:57 -2081.030797 0.0107 MDMin: 48 15:47:57 -2081.030860 0.0090 MDMin: 49 15:47:58 -2081.030907 0.0044 MDMin: 50 15:47:58 -2081.030968 0.0040 MDMin: 51 15:47:58 -2081.031044 0.0057 MDMin: 52 15:47:58 -2081.031120 0.0095 MDMin: 53 15:47:58 -2081.031172 0.0079 MDMin: 54 15:47:59 -2081.031207 0.0032 MDMin: 55 15:47:59 -2081.031255 0.0030 MDMin: 56 15:47:59 -2081.031318 0.0042 MDMin: 57 15:48:00 -2081.031384 0.0072 MDMin: 58 15:48:00 -2081.031431 0.0085 MDMin: 59 15:48:00 -2081.031457 0.0024 MDMin: 60 15:48:00 -2081.031495 0.0024 MDMin: 61 15:48:01 -2081.031547 0.0025 MDMin: 62 15:48:01 -2081.031607 0.0054 MDMin: 63 15:48:01 -2081.031655 0.0083 MDMin: 64 15:48:01 -2081.031676 0.0020 MDMin: 65 15:48:02 -2081.031706 0.0018 MDMin: 66 15:48:02 -2081.031747 0.0020 MDMin: 67 15:48:02 -2081.031797 0.0043 MDMin: 68 15:48:02 -2081.031839 0.0087 MDMin: 69 15:48:02 -2081.031854 0.0019 MDMin: 70 15:48:03 -2081.031877 0.0017 MDMin: 71 15:48:03 -2081.031910 0.0025 MDMin: 72 15:48:03 -2081.031949 0.0057 MDMin: 73 15:48:03 -2081.031982 0.0108 MDMin: 74 15:48:04 -2081.031996 0.0025 MDMin: 75 15:48:04 -2081.032014 0.0018 MDMin: 76 15:48:04 -2081.032041 0.0028 MDMin: 77 15:48:05 -2081.032073 0.0059 MDMin: 78 15:48:05 -2081.032101 0.0109 MDMin: 79 15:48:05 -2081.032113 0.0029 MDMin: 80 15:48:05 -2081.032129 0.0021 MDMin: 81 15:48:06 -2081.032150 0.0029 MDMin: 82 15:48:06 -2081.032176 0.0060 MDMin: 83 15:48:06 -2081.032198 0.0099 MDMin: 84 15:48:06 -2081.032209 0.0030 MDMin: 85 15:48:07 -2081.032222 0.0020 MDMin: 86 15:48:07 -2081.032240 0.0029 MDMin: 87 15:48:07 -2081.032261 0.0054 MDMin: 88 15:48:07 -2081.032279 0.0089 MDMin: 89 15:48:07 -2081.032289 0.0029 MDMin: 90 15:48:07 -2081.032300 0.0020 MDMin: 91 15:48:08 -2081.032315 0.0026 MDMin: 92 15:48:08 -2081.032333 0.0049 MDMin: 93 15:48:08 -2081.032348 0.0074 MDMin: 94 15:48:08 -2081.032356 0.0031 MDMin: 95 15:48:09 -2081.032366 0.0019 MDMin: 96 15:48:09 -2081.032378 0.0025 MDMin: 97 15:48:09 -2081.032393 0.0043 MDMin: 98 15:48:10 -2081.032406 0.0064 MDMin: 99 15:48:10 -2081.032414 0.0030 MDMin: 100 15:48:10 -2081.032422 0.0019 MDMin: 101 15:48:11 -2081.032432 0.0022 MDMin: 102 15:48:11 -2081.032444 0.0038 MDMin: 103 15:48:11 -2081.032455 0.0054 MDMin: 104 15:48:11 -2081.032462 0.0030 MDMin: 105 15:48:12 -2081.032469 0.0017 MDMin: 106 15:48:12 -2081.032477 0.0021 MDMin: 107 15:48:12 -2081.032488 0.0033 MDMin: 108 15:48:12 -2081.032497 0.0048 MDMin: 109 15:48:13 -2081.032504 0.0026 MDMin: 110 15:48:13 -2081.032509 0.0017 MDMin: 111 15:48:13 -2081.032517 0.0019 MDMin: 112 15:48:13 -2081.032526 0.0030 MDMin: 113 15:48:14 -2081.032534 0.0041 MDMin: 114 15:48:14 -2081.032539 0.0026 MDMin: 115 15:48:14 -2081.032544 0.0017 MDMin: 116 15:48:14 -2081.032551 0.0019 MDMin: 117 15:48:14 -2081.032558 0.0027 MDMin: 118 15:48:15 -2081.032565 0.0036 MDMin: 119 15:48:15 -2081.032570 0.0024 MDMin: 120 15:48:15 -2081.032574 0.0017 MDMin: 121 15:48:16 -2081.032580 0.0018 MDMin: 122 15:48:16 -2081.032586 0.0026 MDMin: 123 15:48:16 -2081.032592 0.0031 MDMin: 124 15:48:16 -2081.032596 0.0023 MDMin: 125 15:48:17 -2081.032600 0.0017 MDMin: 126 15:48:17 -2081.032605 0.0018 MDMin: 127 15:48:17 -2081.032610 0.0023 MDMin: 128 15:48:17 -2081.032615 0.0027 MDMin: 129 15:48:18 -2081.032619 0.0020 MDMin: 130 15:48:18 -2081.032623 0.0016 MDMin: 131 15:48:18 -2081.032627 0.0016 MDMin: 132 15:48:18 -2081.032631 0.0021 MDMin: 133 15:48:19 -2081.032636 0.0024 MDMin: 134 15:48:19 -2081.032639 0.0020 MDMin: 135 15:48:19 -2081.032642 0.0015 MDMin: 136 15:48:20 -2081.032646 0.0015 MDMin: 137 15:48:20 -2081.032650 0.0017 MDMin: 138 15:48:20 -2081.032653 0.0020 MDMin: 139 15:48:20 -2081.032656 0.0017 MDMin: 140 15:48:20 -2081.032659 0.0014 MDMin: 141 15:48:21 -2081.032662 0.0013 MDMin: 142 15:48:21 -2081.032666 0.0015 MDMin: 143 15:48:21 -2081.032669 0.0019 MDMin: 144 15:48:21 -2081.032672 0.0017 MDMin: 145 15:48:22 -2081.032674 0.0013 MDMin: 146 15:48:22 -2081.032677 0.0012 MDMin: 147 15:48:22 -2081.032679 0.0014 MDMin: 148 15:48:22 -2081.032683 0.0017 MDMin: 149 15:48:22 -2081.032685 0.0014 MDMin: 150 15:48:23 -2081.032687 0.0012 MDMin: 151 15:48:23 -2081.032690 0.0013 MDMin: 152 15:48:23 -2081.032692 0.0014 MDMin: 153 15:48:23 -2081.032695 0.0014 MDMin: 154 15:48:24 -2081.032697 0.0013 MDMin: 155 15:48:24 -2081.032699 0.0013 MDMin: 156 15:48:24 -2081.032701 0.0013 MDMin: 157 15:48:24 -2081.032704 0.0011 MDMin: 158 15:48:25 -2081.032706 0.0014 MDMin: 159 15:48:25 -2081.032708 0.0014 MDMin: 160 15:48:25 -2081.032709 0.0013 MDMin: 161 15:48:25 -2081.032711 0.0009 Optimization terminated successfully. Current function value: 2081.028947 Iterations: 15 Function evaluations: 30 Formation Energy: 1.79092004333 Migration Energy: 0.785326101389 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:48:31 -3308.223081 1.5088 MDMin: 1 15:48:31 -3308.399891 1.2343 MDMin: 2 15:48:32 -3308.708477 0.5442 MDMin: 3 15:48:33 -3308.870665 0.1462 MDMin: 4 15:48:33 -3308.910005 0.1898 MDMin: 5 15:48:34 -3308.920904 0.0576 MDMin: 6 15:48:34 -3308.928525 0.0485 MDMin: 7 15:48:34 -3308.935347 0.1272 MDMin: 8 15:48:35 -3308.939491 0.3157 MDMin: 9 15:48:35 -3308.940242 0.1035 MDMin: 10 15:48:35 -3308.941905 0.1009 MDMin: 11 15:48:36 -3308.943153 0.0666 MDMin: 12 15:48:36 -3308.944258 0.0474 MDMin: 13 15:48:36 -3308.945324 0.0470 MDMin: 14 15:48:37 -3308.946267 0.0595 MDMin: 15 15:48:37 -3308.947052 0.0667 MDMin: 16 15:48:37 -3308.947693 0.0551 MDMin: 17 15:48:38 -3308.948298 0.0507 MDMin: 18 15:48:38 -3308.948868 0.0477 MDMin: 19 15:48:39 -3308.949384 0.0454 MDMin: 20 15:48:39 -3308.949812 0.0388 MDMin: 21 15:48:40 -3308.950209 0.0307 MDMin: 22 15:48:40 -3308.950609 0.0319 MDMin: 23 15:48:40 -3308.951005 0.0329 MDMin: 24 15:48:41 -3308.951339 0.0317 MDMin: 25 15:48:41 -3308.951615 0.0228 MDMin: 26 15:48:41 -3308.951898 0.0211 MDMin: 27 15:48:41 -3308.952188 0.0215 MDMin: 28 15:48:42 -3308.952452 0.0245 MDMin: 29 15:48:42 -3308.952674 0.0212 MDMin: 30 15:48:43 -3308.952868 0.0161 MDMin: 31 15:48:43 -3308.953067 0.0161 MDMin: 32 15:48:43 -3308.953273 0.0182 MDMin: 33 15:48:44 -3308.953461 0.0202 MDMin: 34 15:48:44 -3308.953607 0.0163 MDMin: 35 15:48:45 -3308.953743 0.0130 MDMin: 36 15:48:45 -3308.953892 0.0131 MDMin: 37 15:48:45 -3308.954042 0.0160 MDMin: 38 15:48:46 -3308.954172 0.0172 MDMin: 39 15:48:46 -3308.954276 0.0126 MDMin: 40 15:48:47 -3308.954375 0.0103 MDMin: 41 15:48:47 -3308.954487 0.0112 MDMin: 42 15:48:47 -3308.954601 0.0143 MDMin: 43 15:48:48 -3308.954694 0.0142 MDMin: 44 15:48:48 -3308.954769 0.0102 MDMin: 45 15:48:48 -3308.954845 0.0084 MDMin: 46 15:48:48 -3308.954931 0.0099 MDMin: 47 15:48:49 -3308.955019 0.0124 MDMin: 48 15:48:49 -3308.955089 0.0128 MDMin: 49 15:48:49 -3308.955145 0.0080 MDMin: 50 15:48:50 -3308.955204 0.0071 MDMin: 51 15:48:50 -3308.955273 0.0083 MDMin: 52 15:48:50 -3308.955343 0.0118 MDMin: 53 15:48:50 -3308.955398 0.0107 MDMin: 54 15:48:51 -3308.955442 0.0070 MDMin: 55 15:48:51 -3308.955489 0.0056 MDMin: 56 15:48:51 -3308.955546 0.0074 MDMin: 57 15:48:51 -3308.955602 0.0094 MDMin: 58 15:48:52 -3308.955648 0.0096 MDMin: 59 15:48:52 -3308.955681 0.0064 MDMin: 60 15:48:52 -3308.955719 0.0067 MDMin: 61 15:48:52 -3308.955762 0.0104 MDMin: 62 15:48:53 -3308.955805 0.0158 MDMin: 63 15:48:53 -3308.955836 0.0141 MDMin: 64 15:48:53 -3308.955860 0.0073 MDMin: 65 15:48:53 -3308.955890 0.0070 MDMin: 66 15:48:54 -3308.955927 0.0095 MDMin: 67 15:48:54 -3308.955962 0.0138 MDMin: 68 15:48:54 -3308.955988 0.0104 MDMin: 69 15:48:55 -3308.956008 0.0056 MDMin: 70 15:48:55 -3308.956035 0.0053 MDMin: 71 15:48:55 -3308.956067 0.0078 MDMin: 72 15:48:55 -3308.956098 0.0112 MDMin: 73 15:48:56 -3308.956120 0.0086 MDMin: 74 15:48:56 -3308.956138 0.0044 MDMin: 75 15:48:56 -3308.956161 0.0044 MDMin: 76 15:48:56 -3308.956189 0.0064 MDMin: 77 15:48:57 -3308.956217 0.0098 MDMin: 78 15:48:57 -3308.956236 0.0075 MDMin: 79 15:48:57 -3308.956252 0.0038 MDMin: 80 15:48:57 -3308.956271 0.0036 MDMin: 81 15:48:58 -3308.956296 0.0055 MDMin: 82 15:48:58 -3308.956321 0.0085 MDMin: 83 15:48:58 -3308.956338 0.0069 MDMin: 84 15:48:58 -3308.956351 0.0033 MDMin: 85 15:48:59 -3308.956368 0.0031 MDMin: 86 15:48:59 -3308.956390 0.0046 MDMin: 87 15:48:59 -3308.956412 0.0075 MDMin: 88 15:48:59 -3308.956428 0.0067 MDMin: 89 15:49:00 -3308.956439 0.0029 MDMin: 90 15:49:00 -3308.956454 0.0026 MDMin: 91 15:49:00 -3308.956473 0.0039 MDMin: 92 15:49:00 -3308.956493 0.0066 MDMin: 93 15:49:01 -3308.956508 0.0069 MDMin: 94 15:49:01 -3308.956517 0.0024 MDMin: 95 15:49:01 -3308.956530 0.0021 MDMin: 96 15:49:02 -3308.956547 0.0030 MDMin: 97 15:49:02 -3308.956566 0.0059 MDMin: 98 15:49:02 -3308.956580 0.0069 MDMin: 99 15:49:02 -3308.956588 0.0020 MDMin: 100 15:49:03 -3308.956599 0.0016 MDMin: 101 15:49:03 -3308.956614 0.0025 MDMin: 102 15:49:03 -3308.956631 0.0049 MDMin: 103 15:49:04 -3308.956645 0.0071 MDMin: 104 15:49:04 -3308.956652 0.0019 MDMin: 105 15:49:04 -3308.956661 0.0015 MDMin: 106 15:49:04 -3308.956674 0.0023 MDMin: 107 15:49:05 -3308.956689 0.0047 MDMin: 108 15:49:05 -3308.956702 0.0077 MDMin: 109 15:49:05 -3308.956709 0.0024 MDMin: 110 15:49:05 -3308.956716 0.0017 MDMin: 111 15:49:06 -3308.956727 0.0024 MDMin: 112 15:49:06 -3308.956740 0.0047 MDMin: 113 15:49:06 -3308.956752 0.0076 MDMin: 114 15:49:06 -3308.956758 0.0034 MDMin: 115 15:49:07 -3308.956764 0.0021 MDMin: 116 15:49:07 -3308.956774 0.0027 MDMin: 117 15:49:07 -3308.956784 0.0047 MDMin: 118 15:49:07 -3308.956794 0.0072 MDMin: 119 15:49:08 -3308.956800 0.0039 MDMin: 120 15:49:08 -3308.956806 0.0024 MDMin: 121 15:49:08 -3308.956813 0.0027 MDMin: 122 15:49:08 -3308.956822 0.0044 MDMin: 123 15:49:09 -3308.956831 0.0065 MDMin: 124 15:49:09 -3308.956836 0.0042 MDMin: 125 15:49:09 -3308.956841 0.0024 MDMin: 126 15:49:09 -3308.956848 0.0025 MDMin: 127 15:49:10 -3308.956856 0.0038 MDMin: 128 15:49:10 -3308.956863 0.0056 MDMin: 129 15:49:10 -3308.956869 0.0041 MDMin: 130 15:49:10 -3308.956873 0.0022 MDMin: 131 15:49:11 -3308.956879 0.0021 MDMin: 132 15:49:11 -3308.956886 0.0031 MDMin: 133 15:49:11 -3308.956893 0.0046 MDMin: 134 15:49:11 -3308.956898 0.0039 MDMin: 135 15:49:12 -3308.956902 0.0022 MDMin: 136 15:49:12 -3308.956907 0.0019 MDMin: 137 15:49:12 -3308.956913 0.0027 MDMin: 138 15:49:13 -3308.956919 0.0041 MDMin: 139 15:49:13 -3308.956925 0.0040 MDMin: 140 15:49:13 -3308.956928 0.0021 MDMin: 141 15:49:13 -3308.956933 0.0018 MDMin: 142 15:49:14 -3308.956938 0.0023 MDMin: 143 15:49:14 -3308.956944 0.0035 MDMin: 144 15:49:14 -3308.956948 0.0036 MDMin: 145 15:49:14 -3308.956952 0.0020 MDMin: 146 15:49:15 -3308.956955 0.0017 MDMin: 147 15:49:15 -3308.956960 0.0021 MDMin: 148 15:49:15 -3308.956965 0.0030 MDMin: 149 15:49:15 -3308.956969 0.0029 MDMin: 150 15:49:16 -3308.956972 0.0020 MDMin: 151 15:49:16 -3308.956975 0.0016 MDMin: 152 15:49:16 -3308.956979 0.0020 MDMin: 153 15:49:16 -3308.956983 0.0025 MDMin: 154 15:49:17 -3308.956986 0.0026 MDMin: 155 15:49:17 -3308.956990 0.0019 MDMin: 156 15:49:17 -3308.956992 0.0018 MDMin: 157 15:49:17 -3308.956996 0.0020 MDMin: 158 15:49:18 -3308.956999 0.0025 MDMin: 159 15:49:18 -3308.957003 0.0024 MDMin: 160 15:49:18 -3308.957005 0.0022 MDMin: 161 15:49:18 -3308.957008 0.0020 MDMin: 162 15:49:19 -3308.957011 0.0023 MDMin: 163 15:49:19 -3308.957014 0.0025 MDMin: 164 15:49:19 -3308.957016 0.0025 MDMin: 165 15:49:19 -3308.957019 0.0021 MDMin: 166 15:49:20 -3308.957022 0.0021 MDMin: 167 15:49:20 -3308.957025 0.0022 MDMin: 168 15:49:20 -3308.957027 0.0023 MDMin: 169 15:49:21 -3308.957030 0.0021 MDMin: 170 15:49:21 -3308.957032 0.0019 MDMin: 171 15:49:21 -3308.957035 0.0019 MDMin: 172 15:49:21 -3308.957037 0.0020 MDMin: 173 15:49:22 -3308.957040 0.0020 MDMin: 174 15:49:22 -3308.957042 0.0019 MDMin: 175 15:49:22 -3308.957044 0.0017 MDMin: 176 15:49:22 -3308.957046 0.0017 MDMin: 177 15:49:23 -3308.957049 0.0017 MDMin: 178 15:49:23 -3308.957051 0.0018 MDMin: 179 15:49:23 -3308.957053 0.0017 MDMin: 180 15:49:23 -3308.957055 0.0016 MDMin: 181 15:49:24 -3308.957057 0.0015 MDMin: 182 15:49:24 -3308.957059 0.0015 MDMin: 183 15:49:24 -3308.957061 0.0015 MDMin: 184 15:49:24 -3308.957063 0.0015 MDMin: 185 15:49:25 -3308.957065 0.0014 MDMin: 186 15:49:25 -3308.957067 0.0014 MDMin: 187 15:49:25 -3308.957069 0.0014 MDMin: 188 15:49:26 -3308.957071 0.0014 MDMin: 189 15:49:26 -3308.957073 0.0013 MDMin: 190 15:49:26 -3308.957074 0.0013 MDMin: 191 15:49:26 -3308.957076 0.0013 MDMin: 192 15:49:27 -3308.957078 0.0013 MDMin: 193 15:49:27 -3308.957080 0.0013 MDMin: 194 15:49:27 -3308.957081 0.0013 MDMin: 195 15:49:27 -3308.957083 0.0013 MDMin: 196 15:49:28 -3308.957084 0.0013 MDMin: 197 15:49:28 -3308.957086 0.0013 MDMin: 198 15:49:28 -3308.957088 0.0013 MDMin: 199 15:49:28 -3308.957089 0.0013 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3308.953310 Iterations: 15 Function evaluations: 30 Formation Energy: 1.78977932591 Migration Energy: 0.787205830861 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7800855531179423, 1.793175202127486] [6, 0.7853261013892734, 1.7909200433282422] [7, 0.7872058308612395, 1.7897793259071477] [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: [0.7800855531179423, 0.7853261013892734] Fitting Results: (array([ 0.79252466, -1.55488795]), 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: [0.7853261013892734, 0.7872058308612395] Fitting Results: (array([ 0.79040285, -1.09657793]), 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: [0.7800855531179423, 0.7853261013892734, 0.7872058308612395] Fitting Results: (array([ 0.79157346, -1.42185705]), array([1.74620587e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.793175202127486, 1.7909200433282422] Fitting Results: (array([1.7878223 , 0.66911305]), 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: [1.7909200433282422, 1.7897793259071477] Fitting Results: (array([1.78783921, 0.66546041]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.793175202127486, 1.7909200433282422, 1.7897793259071477] Fitting Results: (array([1.78782988, 0.66805282]), array([1.10914964e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7904028510655285, 0.0011709475557493646] Vacancy Formation Energy: [1.7878392080885934, 2.2087022498867268e-05] FIRE Uncertainty: 2.00199201572e-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" 0.7904028510655285 "source-unit" "eV" "source-std-uncert-value" 0.0011709475557493646 } "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" [ "hcp" ] } "host-a" { "source-value" 2.88107224552 "source-unit" "angstrom" } "host-b" { "source-value" 2.88107224552 "source-unit" "angstrom" } "host-c" { "source-value" 4.86086336069 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 1.7878392080885934 "source-unit" "eV" "source-std-uncert-value" 2.2087022498867268e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.88107224552 "source-unit" "angstrom" } "host-b" { "source-value" 2.88107224552 "source-unit" "angstrom" } "host-c" { "source-value" 4.86086336069 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.668701591764643 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.88107224552 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.88107224552 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.86086336069 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]