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_ZhouJohnsonWadley_2004_Ti__MO_723456820410_005 hcp [2.9353620638356768, 4.775145580848001] 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 10:25:22 -1209.370736 1.9634 MDMin: 1 10:25:23 -1209.647133 1.4502 MDMin: 2 10:25:23 -1210.018077 0.4190 MDMin: 3 10:25:23 -1210.148993 0.1422 MDMin: 4 10:25:23 -1210.178751 0.1727 MDMin: 5 10:25:23 -1210.187521 0.0640 MDMin: 6 10:25:23 -1210.194748 0.0499 MDMin: 7 10:25:24 -1210.200706 0.0549 MDMin: 8 10:25:24 -1210.204662 0.0981 MDMin: 9 10:25:24 -1210.205478 0.0394 MDMin: 10 10:25:24 -1210.206688 0.0339 MDMin: 11 10:25:24 -1210.207872 0.0457 MDMin: 12 10:25:24 -1210.208664 0.0757 MDMin: 13 10:25:24 -1210.209050 0.0401 MDMin: 14 10:25:24 -1210.209669 0.0276 MDMin: 15 10:25:25 -1210.210099 0.0321 MDMin: 16 10:25:25 -1210.210557 0.0507 MDMin: 17 10:25:25 -1210.210910 0.0637 MDMin: 18 10:25:25 -1210.211100 0.0181 MDMin: 19 10:25:25 -1210.211512 0.0179 MDMin: 20 10:25:26 -1210.212011 0.0229 MDMin: 21 10:25:26 -1210.212424 0.0489 MDMin: 22 10:25:26 -1210.212627 0.0505 MDMin: 23 10:25:26 -1210.212695 0.0080 MDMin: 24 10:25:26 -1210.212972 0.0072 MDMin: 25 10:25:27 -1210.213308 0.0072 MDMin: 26 10:25:27 -1210.213917 0.0136 MDMin: 27 10:25:27 -1210.214192 0.0428 MDMin: 28 10:25:27 -1210.214334 0.0495 MDMin: 29 10:25:28 -1210.214360 0.0290 MDMin: 30 10:25:29 -1210.214440 0.0122 MDMin: 31 10:25:29 -1210.214585 0.0100 MDMin: 32 10:25:30 -1210.214508 0.0130 MDMin: 33 10:25:31 -1210.214487 0.0228 MDMin: 34 10:25:31 -1210.214534 0.0271 MDMin: 35 10:25:32 -1210.214583 0.0083 MDMin: 36 10:25:32 -1210.214602 0.0062 MDMin: 37 10:25:33 -1210.214640 0.0094 MDMin: 38 10:25:33 -1210.214793 0.0178 MDMin: 39 10:25:34 -1210.214718 0.0279 MDMin: 40 10:25:34 -1210.214751 0.0045 MDMin: 41 10:25:35 -1210.214649 0.0039 MDMin: 42 10:25:35 -1210.214666 0.0058 MDMin: 43 10:25:36 -1210.214791 0.0123 MDMin: 44 10:25:37 -1210.214856 0.0268 MDMin: 45 10:25:37 -1210.214878 0.0027 MDMin: 46 10:25:37 -1210.214961 0.0027 MDMin: 47 10:25:38 -1210.214956 0.0036 MDMin: 48 10:25:38 -1210.214913 0.0097 MDMin: 49 10:25:39 -1210.215011 0.0216 MDMin: 50 10:25:40 -1210.215029 0.0051 MDMin: 51 10:25:41 -1210.215000 0.0028 MDMin: 52 10:25:41 -1210.215031 0.0041 MDMin: 53 10:25:42 -1210.215169 0.0077 MDMin: 54 10:25:42 -1210.215153 0.0165 MDMin: 55 10:25:43 -1210.215170 0.0075 MDMin: 56 10:25:44 -1210.215184 0.0029 MDMin: 57 10:25:45 -1210.215105 0.0028 MDMin: 58 10:25:46 -1210.215232 0.0052 MDMin: 59 10:25:46 -1210.215310 0.0105 MDMin: 60 10:25:47 -1210.215429 0.0121 MDMin: 61 10:25:48 -1210.215438 0.0013 MDMin: 62 10:25:48 -1210.215403 0.0016 MDMin: 63 10:25:49 -1210.215423 0.0020 MDMin: 64 10:25:50 -1210.215549 0.0028 MDMin: 65 10:25:51 -1210.215575 0.0081 MDMin: 66 10:25:52 -1210.215443 0.0139 MDMin: 67 10:25:53 -1210.215496 0.0061 MDMin: 68 10:25:54 -1210.215505 0.0040 MDMin: 69 10:25:55 -1210.215516 0.0034 MDMin: 70 10:25:56 -1210.215577 0.0041 MDMin: 71 10:25:57 -1210.215589 0.0053 MDMin: 72 10:25:58 -1210.215648 0.0055 MDMin: 73 10:25:58 -1210.215656 0.0032 MDMin: 74 10:25:59 -1210.215664 0.0029 MDMin: 75 10:26:00 -1210.215623 0.0035 MDMin: 76 10:26:00 -1210.215733 0.0050 MDMin: 77 10:26:01 -1210.215790 0.0043 MDMin: 78 10:26:02 -1210.215796 0.0028 MDMin: 79 10:26:03 -1210.215752 0.0024 MDMin: 80 10:26:03 -1210.215661 0.0033 MDMin: 81 10:26:04 -1210.215619 0.0044 MDMin: 82 10:26:05 -1210.215625 0.0043 MDMin: 83 10:26:07 -1210.215630 0.0025 MDMin: 84 10:26:08 -1210.215635 0.0025 MDMin: 85 10:26:08 -1210.215690 0.0033 MDMin: 86 10:26:09 -1210.215747 0.0046 MDMin: 87 10:26:09 -1210.215701 0.0037 MDMin: 88 10:26:10 -1210.215705 0.0024 MDMin: 89 10:26:11 -1210.215760 0.0021 MDMin: 90 10:26:12 -1210.215765 0.0029 MDMin: 91 10:26:13 -1210.215770 0.0036 MDMin: 92 10:26:13 -1210.215774 0.0035 MDMin: 93 10:26:14 -1210.215828 0.0021 MDMin: 94 10:26:15 -1210.215781 0.0022 MDMin: 95 10:26:16 -1210.215786 0.0026 MDMin: 96 10:26:17 -1210.215790 0.0033 MDMin: 97 10:26:18 -1210.215793 0.0026 MDMin: 98 10:26:19 -1210.215746 0.0023 MDMin: 99 10:26:20 -1210.215750 0.0020 MDMin: 100 10:26:21 -1210.215753 0.0026 MDMin: 101 10:26:22 -1210.215756 0.0027 MDMin: 102 10:26:23 -1210.215759 0.0025 MDMin: 103 10:26:23 -1210.215811 0.0020 MDMin: 104 10:26:23 -1210.215814 0.0019 MDMin: 105 10:26:24 -1210.215717 0.0021 MDMin: 106 10:26:25 -1210.215719 0.0027 MDMin: 107 10:26:26 -1210.215722 0.0021 MDMin: 108 10:26:27 -1210.215774 0.0018 MDMin: 109 10:26:28 -1210.215776 0.0015 MDMin: 110 10:26:29 -1210.215779 0.0016 MDMin: 111 10:26:29 -1210.215781 0.0016 MDMin: 112 10:26:30 -1210.215783 0.0017 MDMin: 113 10:26:30 -1210.215785 0.0015 MDMin: 114 10:26:31 -1210.215787 0.0015 MDMin: 115 10:26:31 -1210.215789 0.0015 MDMin: 116 10:26:31 -1210.215742 0.0016 MDMin: 117 10:26:31 -1210.215744 0.0016 MDMin: 118 10:26:31 -1210.215745 0.0015 MDMin: 119 10:26:31 -1210.215697 0.0015 MDMin: 120 10:26:32 -1210.215699 0.0015 MDMin: 121 10:26:32 -1210.215701 0.0015 MDMin: 122 10:26:33 -1210.215702 0.0015 MDMin: 123 10:26:34 -1210.215704 0.0015 MDMin: 124 10:26:35 -1210.215656 0.0015 MDMin: 125 10:26:36 -1210.215607 0.0015 MDMin: 126 10:26:36 -1210.215609 0.0015 MDMin: 127 10:26:37 -1210.215610 0.0015 MDMin: 128 10:26:37 -1210.215612 0.0015 MDMin: 129 10:26:38 -1210.215613 0.0015 MDMin: 130 10:26:39 -1210.215614 0.0015 MDMin: 131 10:26:39 -1210.215615 0.0015 MDMin: 132 10:26:41 -1210.215617 0.0015 MDMin: 133 10:26:42 -1210.215618 0.0015 MDMin: 134 10:26:43 -1210.215619 0.0015 MDMin: 135 10:26:44 -1210.215620 0.0014 MDMin: 136 10:26:45 -1210.215621 0.0014 MDMin: 137 10:26:46 -1210.215572 0.0014 MDMin: 138 10:26:47 -1210.215573 0.0014 MDMin: 139 10:26:48 -1210.215574 0.0014 MDMin: 140 10:26:49 -1210.215575 0.0014 MDMin: 141 10:26:49 -1210.215576 0.0014 MDMin: 142 10:26:50 -1210.215577 0.0014 MDMin: 143 10:26:51 -1210.215578 0.0014 MDMin: 144 10:26:52 -1210.215529 0.0014 MDMin: 145 10:26:53 -1210.215530 0.0014 MDMin: 146 10:26:54 -1210.215530 0.0014 MDMin: 147 10:26:54 -1210.215531 0.0014 MDMin: 148 10:26:55 -1210.215532 0.0013 MDMin: 149 10:26:56 -1210.215533 0.0013 MDMin: 150 10:26:57 -1210.215533 0.0013 MDMin: 151 10:26:57 -1210.215534 0.0013 MDMin: 152 10:26:58 -1210.215535 0.0013 MDMin: 153 10:26:59 -1210.215535 0.0013 MDMin: 154 10:27:00 -1210.215536 0.0013 MDMin: 155 10:27:01 -1210.215537 0.0006 Optimization terminated successfully. Current function value: 1210.210892 Iterations: 15 Function evaluations: 30 Formation Energy: 1.648530091888233 Migration Energy: 0.7964231783928426 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:27:05 -2095.710219 1.9709 MDMin: 1 10:27:06 -2095.988631 1.4542 MDMin: 2 10:27:07 -2096.360828 0.4188 MDMin: 3 10:27:08 -2096.491057 0.1326 MDMin: 4 10:27:08 -2096.520465 0.1669 MDMin: 5 10:27:09 -2096.527466 0.0579 MDMin: 6 10:27:10 -2096.533859 0.0467 MDMin: 7 10:27:11 -2096.540372 0.0506 MDMin: 8 10:27:12 -2096.544259 0.0862 MDMin: 9 10:27:13 -2096.545355 0.0422 MDMin: 10 10:27:14 -2096.546530 0.0366 MDMin: 11 10:27:15 -2096.547267 0.0530 MDMin: 12 10:27:16 -2096.548409 0.0707 MDMin: 13 10:27:17 -2096.549448 0.0464 MDMin: 14 10:27:18 -2096.549833 0.0268 MDMin: 15 10:27:20 -2096.550418 0.0330 MDMin: 16 10:27:21 -2096.550971 0.0464 MDMin: 17 10:27:21 -2096.551602 0.0614 MDMin: 18 10:27:22 -2096.552046 0.0224 MDMin: 19 10:27:23 -2096.552302 0.0200 MDMin: 20 10:27:24 -2096.552690 0.0245 MDMin: 21 10:27:25 -2096.552938 0.0463 MDMin: 22 10:27:26 -2096.553232 0.0446 MDMin: 23 10:27:28 -2096.553345 0.0118 MDMin: 24 10:27:29 -2096.553577 0.0100 MDMin: 25 10:27:29 -2096.553746 0.0163 MDMin: 26 10:27:30 -2096.554124 0.0339 MDMin: 27 10:27:31 -2096.554493 0.0486 MDMin: 28 10:27:32 -2096.554616 0.0076 MDMin: 29 10:27:32 -2096.554770 0.0069 MDMin: 30 10:27:33 -2096.554726 0.0112 MDMin: 31 10:27:34 -2096.554793 0.0248 MDMin: 32 10:27:35 -2096.554902 0.0432 MDMin: 33 10:27:35 -2096.554947 0.0081 MDMin: 34 10:27:37 -2096.554895 0.0067 MDMin: 35 10:27:37 -2096.555072 0.0120 MDMin: 36 10:27:39 -2096.555109 0.0231 MDMin: 37 10:27:40 -2096.555286 0.0254 MDMin: 38 10:27:40 -2096.555326 0.0040 MDMin: 39 10:27:41 -2096.555495 0.0039 MDMin: 40 10:27:42 -2096.555737 0.0036 MDMin: 41 10:27:42 -2096.555853 0.0053 MDMin: 42 10:27:43 -2096.555875 0.0159 MDMin: 43 10:27:44 -2096.556003 0.0312 MDMin: 44 10:27:45 -2096.556017 0.0163 MDMin: 45 10:27:45 -2096.556104 0.0084 MDMin: 46 10:27:46 -2096.556189 0.0052 MDMin: 47 10:27:47 -2096.556136 0.0057 MDMin: 48 10:27:47 -2096.556238 0.0090 MDMin: 49 10:27:48 -2096.556188 0.0129 MDMin: 50 10:27:49 -2096.556167 0.0081 MDMin: 51 10:27:50 -2096.556045 0.0044 MDMin: 52 10:27:51 -2096.556129 0.0044 MDMin: 53 10:27:51 -2096.555921 0.0067 MDMin: 54 10:27:52 -2096.555763 0.0105 MDMin: 55 10:27:53 -2096.555740 0.0079 MDMin: 56 10:27:53 -2096.555758 0.0037 MDMin: 57 10:27:54 -2096.555786 0.0036 MDMin: 58 10:27:54 -2096.555819 0.0055 MDMin: 59 10:27:55 -2096.555703 0.0091 MDMin: 60 10:27:55 -2096.555676 0.0092 MDMin: 61 10:27:56 -2096.555641 0.0030 MDMin: 62 10:27:57 -2096.555811 0.0031 MDMin: 63 10:27:57 -2096.555837 0.0044 MDMin: 64 10:27:58 -2096.555866 0.0092 MDMin: 65 10:27:58 -2096.555837 0.0109 MDMin: 66 10:27:59 -2096.555848 0.0029 MDMin: 67 10:27:59 -2096.555913 0.0027 MDMin: 68 10:27:59 -2096.555935 0.0040 MDMin: 69 10:28:00 -2096.556010 0.0091 MDMin: 70 10:28:01 -2096.556130 0.0139 MDMin: 71 10:28:01 -2096.556138 0.0027 MDMin: 72 10:28:02 -2096.556151 0.0019 MDMin: 73 10:28:03 -2096.556169 0.0032 MDMin: 74 10:28:03 -2096.556340 0.0066 MDMin: 75 10:28:04 -2096.556409 0.0131 MDMin: 76 10:28:04 -2096.556418 0.0042 MDMin: 77 10:28:05 -2096.556527 0.0024 MDMin: 78 10:28:05 -2096.556590 0.0028 MDMin: 79 10:28:05 -2096.556705 0.0053 MDMin: 80 10:28:06 -2096.556770 0.0094 MDMin: 81 10:28:06 -2096.556780 0.0063 MDMin: 82 10:28:06 -2096.556886 0.0023 MDMin: 83 10:28:07 -2096.556896 0.0024 MDMin: 84 10:28:07 -2096.556908 0.0036 MDMin: 85 10:28:08 -2096.556822 0.0068 MDMin: 86 10:28:08 -2096.556930 0.0076 MDMin: 87 10:28:08 -2096.556836 0.0020 MDMin: 88 10:28:09 -2096.556844 0.0015 MDMin: 89 10:28:10 -2096.556854 0.0025 MDMin: 90 10:28:10 -2096.556866 0.0047 MDMin: 91 10:28:11 -2096.556926 0.0070 MDMin: 92 10:28:11 -2096.556981 0.0018 MDMin: 93 10:28:11 -2096.556986 0.0015 MDMin: 94 10:28:12 -2096.556995 0.0018 MDMin: 95 10:28:12 -2096.557004 0.0028 MDMin: 96 10:28:12 -2096.557013 0.0048 MDMin: 97 10:28:13 -2096.557019 0.0029 MDMin: 98 10:28:13 -2096.557024 0.0014 MDMin: 99 10:28:14 -2096.557079 0.0016 MDMin: 100 10:28:14 -2096.557136 0.0023 MDMin: 101 10:28:14 -2096.557144 0.0045 MDMin: 102 10:28:14 -2096.557149 0.0052 MDMin: 103 10:28:15 -2096.557153 0.0020 MDMin: 104 10:28:15 -2096.557157 0.0018 MDMin: 105 10:28:16 -2096.557112 0.0025 MDMin: 106 10:28:16 -2096.557118 0.0041 MDMin: 107 10:28:16 -2096.557122 0.0044 MDMin: 108 10:28:17 -2096.557125 0.0018 MDMin: 109 10:28:17 -2096.557129 0.0016 MDMin: 110 10:28:17 -2096.557133 0.0020 MDMin: 111 10:28:18 -2096.557188 0.0034 MDMin: 112 10:28:18 -2096.557142 0.0039 MDMin: 113 10:28:19 -2096.557145 0.0021 MDMin: 114 10:28:19 -2096.557098 0.0015 MDMin: 115 10:28:19 -2096.557102 0.0019 MDMin: 116 10:28:19 -2096.557106 0.0027 MDMin: 117 10:28:19 -2096.557110 0.0034 MDMin: 118 10:28:20 -2096.557112 0.0021 MDMin: 119 10:28:20 -2096.557115 0.0016 MDMin: 120 10:28:20 -2096.557118 0.0017 MDMin: 121 10:28:20 -2096.557171 0.0024 MDMin: 122 10:28:20 -2096.557224 0.0027 MDMin: 123 10:28:21 -2096.557227 0.0022 MDMin: 124 10:28:21 -2096.557229 0.0018 MDMin: 125 10:28:21 -2096.557232 0.0019 MDMin: 126 10:28:22 -2096.557234 0.0023 MDMin: 127 10:28:22 -2096.557187 0.0025 MDMin: 128 10:28:23 -2096.557189 0.0020 MDMin: 129 10:28:23 -2096.557241 0.0016 MDMin: 130 10:28:23 -2096.557193 0.0015 MDMin: 131 10:28:24 -2096.557294 0.0019 MDMin: 132 10:28:24 -2096.557347 0.0022 MDMin: 133 10:28:24 -2096.557399 0.0022 MDMin: 134 10:28:25 -2096.557400 0.0017 MDMin: 135 10:28:25 -2096.557403 0.0014 MDMin: 136 10:28:25 -2096.557404 0.0016 MDMin: 137 10:28:26 -2096.557407 0.0020 MDMin: 138 10:28:26 -2096.557408 0.0022 MDMin: 139 10:28:26 -2096.557360 0.0016 MDMin: 140 10:28:27 -2096.557312 0.0015 MDMin: 141 10:28:27 -2096.557364 0.0014 MDMin: 142 10:28:27 -2096.557365 0.0018 MDMin: 143 10:28:28 -2096.557367 0.0019 MDMin: 144 10:28:28 -2096.557368 0.0017 MDMin: 145 10:28:28 -2096.557320 0.0013 MDMin: 146 10:28:29 -2096.557321 0.0015 MDMin: 147 10:28:29 -2096.557323 0.0015 MDMin: 148 10:28:29 -2096.557325 0.0016 MDMin: 149 10:28:30 -2096.557326 0.0016 MDMin: 150 10:28:30 -2096.557328 0.0015 MDMin: 151 10:28:30 -2096.557329 0.0015 MDMin: 152 10:28:31 -2096.557330 0.0015 MDMin: 153 10:28:31 -2096.557332 0.0016 MDMin: 154 10:28:32 -2096.557333 0.0016 MDMin: 155 10:28:32 -2096.557335 0.0016 MDMin: 156 10:28:32 -2096.557336 0.0015 MDMin: 157 10:28:32 -2096.557337 0.0015 MDMin: 158 10:28:33 -2096.557338 0.0015 MDMin: 159 10:28:33 -2096.557340 0.0015 MDMin: 160 10:28:33 -2096.557341 0.0015 MDMin: 161 10:28:34 -2096.557342 0.0015 MDMin: 162 10:28:34 -2096.557343 0.0015 MDMin: 163 10:28:34 -2096.557344 0.0015 MDMin: 164 10:28:35 -2096.557345 0.0015 MDMin: 165 10:28:35 -2096.557346 0.0015 MDMin: 166 10:28:35 -2096.557347 0.0015 MDMin: 167 10:28:36 -2096.557348 0.0015 MDMin: 168 10:28:36 -2096.557349 0.0015 MDMin: 169 10:28:36 -2096.557350 0.0015 MDMin: 170 10:28:37 -2096.557351 0.0015 MDMin: 171 10:28:37 -2096.557352 0.0015 MDMin: 172 10:28:38 -2096.557353 0.0015 MDMin: 173 10:28:38 -2096.557353 0.0015 MDMin: 174 10:28:38 -2096.557354 0.0015 MDMin: 175 10:28:39 -2096.557355 0.0015 MDMin: 176 10:28:39 -2096.557356 0.0004 Optimization terminated successfully. Current function value: 2096.552674 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6627340873715184 Migration Energy: 0.7993278837725484 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:28:40 -3332.688603 1.9730 MDMin: 1 10:28:41 -3332.967609 1.4550 MDMin: 2 10:28:41 -3333.340770 0.4185 MDMin: 3 10:28:41 -3333.471601 0.1321 MDMin: 4 10:28:42 -3333.501904 0.1678 MDMin: 5 10:28:42 -3333.510222 0.0556 MDMin: 6 10:28:42 -3333.516889 0.0440 MDMin: 7 10:28:42 -3333.523285 0.0486 MDMin: 8 10:28:43 -3333.527594 0.0828 MDMin: 9 10:28:43 -3333.528861 0.0374 MDMin: 10 10:28:43 -3333.530530 0.0352 MDMin: 11 10:28:44 -3333.531701 0.0510 MDMin: 12 10:28:44 -3333.532748 0.0698 MDMin: 13 10:28:45 -3333.533383 0.0485 MDMin: 14 10:28:45 -3333.534199 0.0251 MDMin: 15 10:28:45 -3333.535041 0.0317 MDMin: 16 10:28:45 -3333.535662 0.0446 MDMin: 17 10:28:46 -3333.536292 0.0638 MDMin: 18 10:28:46 -3333.536613 0.0260 MDMin: 19 10:28:46 -3333.537015 0.0206 MDMin: 20 10:28:47 -3333.537263 0.0237 MDMin: 21 10:28:47 -3333.537964 0.0434 MDMin: 22 10:28:47 -3333.538258 0.0488 MDMin: 23 10:28:48 -3333.538395 0.0154 MDMin: 24 10:28:48 -3333.538738 0.0116 MDMin: 25 10:28:48 -3333.538863 0.0191 MDMin: 26 10:28:49 -3333.539204 0.0365 MDMin: 27 10:28:49 -3333.538836 0.0459 MDMin: 28 10:28:49 -3333.538781 0.0070 MDMin: 29 10:28:50 -3333.538955 0.0068 MDMin: 30 10:28:50 -3333.539136 0.0063 MDMin: 31 10:28:50 -3333.539174 0.0091 MDMin: 32 10:28:51 -3333.539279 0.0288 MDMin: 33 10:28:51 -3333.539427 0.0520 MDMin: 34 10:28:51 -3333.539551 0.0299 MDMin: 35 10:28:52 -3333.539630 0.0132 MDMin: 36 10:28:52 -3333.539559 0.0071 MDMin: 37 10:28:52 -3333.539353 0.0074 MDMin: 38 10:28:53 -3333.539578 0.0130 MDMin: 39 10:28:53 -3333.539741 0.0227 MDMin: 40 10:28:53 -3333.539855 0.0156 MDMin: 41 10:28:54 -3333.540002 0.0054 MDMin: 42 10:28:54 -3333.540116 0.0053 MDMin: 43 10:28:54 -3333.540107 0.0081 MDMin: 44 10:28:55 -3333.539996 0.0182 MDMin: 45 10:28:55 -3333.540059 0.0221 MDMin: 46 10:28:55 -3333.540135 0.0032 MDMin: 47 10:28:56 -3333.540233 0.0030 MDMin: 48 10:28:56 -3333.540296 0.0030 MDMin: 49 10:28:56 -3333.540329 0.0036 MDMin: 50 10:28:56 -3333.540464 0.0116 MDMin: 51 10:28:56 -3333.540583 0.0319 MDMin: 52 10:28:57 -3333.540498 0.0091 MDMin: 53 10:28:57 -3333.540432 0.0088 MDMin: 54 10:28:57 -3333.540563 0.0084 MDMin: 55 10:28:57 -3333.540641 0.0089 MDMin: 56 10:28:57 -3333.540772 0.0086 MDMin: 57 10:28:57 -3333.540748 0.0079 MDMin: 58 10:28:57 -3333.540625 0.0075 MDMin: 59 10:28:58 -3333.540800 0.0071 MDMin: 60 10:28:58 -3333.540976 0.0076 MDMin: 61 10:28:58 -3333.540900 0.0071 MDMin: 62 10:28:58 -3333.541074 0.0066 MDMin: 63 10:28:58 -3333.541293 0.0056 MDMin: 64 10:28:58 -3333.541166 0.0055 MDMin: 65 10:28:58 -3333.541037 0.0048 MDMin: 66 10:28:59 -3333.541007 0.0051 MDMin: 67 10:28:59 -3333.540826 0.0050 MDMin: 68 10:28:59 -3333.540793 0.0049 MDMin: 69 10:28:59 -3333.540661 0.0050 MDMin: 70 10:28:59 -3333.540630 0.0060 MDMin: 71 10:29:00 -3333.540645 0.0062 MDMin: 72 10:29:00 -3333.540611 0.0064 MDMin: 73 10:29:01 -3333.540376 0.0060 MDMin: 74 10:29:01 -3333.540341 0.0067 MDMin: 75 10:29:01 -3333.540256 0.0073 MDMin: 76 10:29:01 -3333.540270 0.0079 MDMin: 77 10:29:02 -3333.540183 0.0071 MDMin: 78 10:29:02 -3333.540045 0.0068 MDMin: 79 10:29:02 -3333.540059 0.0068 MDMin: 80 10:29:03 -3333.540071 0.0077 MDMin: 81 10:29:03 -3333.540083 0.0076 MDMin: 82 10:29:03 -3333.540094 0.0068 MDMin: 83 10:29:03 -3333.540055 0.0060 MDMin: 84 10:29:03 -3333.539967 0.0064 MDMin: 85 10:29:04 -3333.540028 0.0069 MDMin: 86 10:29:04 -3333.539939 0.0070 MDMin: 87 10:29:04 -3333.539949 0.0060 MDMin: 88 10:29:04 -3333.539909 0.0055 MDMin: 89 10:29:04 -3333.539769 0.0055 MDMin: 90 10:29:05 -3333.539779 0.0062 MDMin: 91 10:29:05 -3333.539838 0.0063 MDMin: 92 10:29:05 -3333.539847 0.0056 MDMin: 93 10:29:05 -3333.539855 0.0049 MDMin: 94 10:29:06 -3333.539765 0.0051 MDMin: 95 10:29:06 -3333.539823 0.0055 MDMin: 96 10:29:06 -3333.539931 0.0057 MDMin: 97 10:29:07 -3333.539988 0.0048 MDMin: 98 10:29:07 -3333.539996 0.0043 MDMin: 99 10:29:07 -3333.540004 0.0045 MDMin: 100 10:29:08 -3333.539962 0.0054 MDMin: 101 10:29:08 -3333.539970 0.0053 MDMin: 102 10:29:08 -3333.539976 0.0044 MDMin: 103 10:29:08 -3333.539883 0.0038 MDMin: 104 10:29:09 -3333.539840 0.0042 MDMin: 105 10:29:09 -3333.539847 0.0048 MDMin: 106 10:29:09 -3333.539898 0.0049 MDMin: 107 10:29:10 -3333.539909 0.0038 MDMin: 108 10:29:10 -3333.540014 0.0034 MDMin: 109 10:29:10 -3333.540319 0.0037 MDMin: 110 10:29:11 -3333.540426 0.0047 MDMin: 111 10:29:11 -3333.540425 0.0046 MDMin: 112 10:29:11 -3333.540337 0.0034 MDMin: 113 10:29:11 -3333.540342 0.0028 MDMin: 114 10:29:11 -3333.540390 0.0034 MDMin: 115 10:29:12 -3333.540354 0.0042 MDMin: 116 10:29:12 -3333.540409 0.0042 MDMin: 117 10:29:12 -3333.540364 0.0032 MDMin: 118 10:29:12 -3333.540368 0.0029 MDMin: 119 10:29:13 -3333.540323 0.0032 MDMin: 120 10:29:13 -3333.540378 0.0040 MDMin: 121 10:29:13 -3333.540382 0.0038 MDMin: 122 10:29:13 -3333.540386 0.0030 MDMin: 123 10:29:14 -3333.540390 0.0026 MDMin: 124 10:29:14 -3333.540394 0.0030 MDMin: 125 10:29:14 -3333.540399 0.0036 MDMin: 126 10:29:14 -3333.540403 0.0036 MDMin: 127 10:29:15 -3333.540556 0.0027 MDMin: 128 10:29:15 -3333.540597 0.0024 MDMin: 129 10:29:15 -3333.540514 0.0025 MDMin: 130 10:29:15 -3333.540468 0.0030 MDMin: 131 10:29:16 -3333.540472 0.0032 MDMin: 132 10:29:16 -3333.540476 0.0030 MDMin: 133 10:29:16 -3333.540479 0.0024 MDMin: 134 10:29:16 -3333.540532 0.0025 MDMin: 135 10:29:16 -3333.540585 0.0027 MDMin: 136 10:29:17 -3333.540588 0.0031 MDMin: 137 10:29:17 -3333.540641 0.0028 MDMin: 138 10:29:17 -3333.540644 0.0023 MDMin: 139 10:29:17 -3333.540697 0.0022 MDMin: 140 10:29:17 -3333.540700 0.0026 MDMin: 141 10:29:17 -3333.540703 0.0028 MDMin: 142 10:29:18 -3333.540640 0.0026 MDMin: 143 10:29:18 -3333.540693 0.0020 MDMin: 144 10:29:18 -3333.540696 0.0019 MDMin: 145 10:29:18 -3333.540700 0.0024 MDMin: 146 10:29:18 -3333.540752 0.0026 MDMin: 147 10:29:18 -3333.540755 0.0024 MDMin: 148 10:29:19 -3333.540807 0.0022 MDMin: 149 10:29:19 -3333.540859 0.0025 MDMin: 150 10:29:19 -3333.540912 0.0031 MDMin: 151 10:29:19 -3333.540914 0.0037 MDMin: 152 10:29:20 -3333.540916 0.0029 MDMin: 153 10:29:20 -3333.540918 0.0022 MDMin: 154 10:29:20 -3333.540870 0.0024 MDMin: 155 10:29:20 -3333.540922 0.0030 MDMin: 156 10:29:20 -3333.540974 0.0034 MDMin: 157 10:29:21 -3333.541026 0.0026 MDMin: 158 10:29:21 -3333.541077 0.0021 MDMin: 159 10:29:21 -3333.541129 0.0021 MDMin: 160 10:29:21 -3333.541131 0.0028 MDMin: 161 10:29:22 -3333.541133 0.0030 MDMin: 162 10:29:22 -3333.541092 0.0024 MDMin: 163 10:29:22 -3333.541094 0.0016 MDMin: 164 10:29:22 -3333.541140 0.0019 MDMin: 165 10:29:23 -3333.541142 0.0023 MDMin: 166 10:29:23 -3333.541144 0.0028 MDMin: 167 10:29:23 -3333.541146 0.0024 MDMin: 168 10:29:24 -3333.541147 0.0017 MDMin: 169 10:29:24 -3333.541149 0.0016 MDMin: 170 10:29:24 -3333.541150 0.0021 MDMin: 171 10:29:24 -3333.541152 0.0026 MDMin: 172 10:29:25 -3333.541153 0.0022 MDMin: 173 10:29:25 -3333.541205 0.0015 MDMin: 174 10:29:25 -3333.541206 0.0015 MDMin: 175 10:29:26 -3333.541257 0.0019 MDMin: 176 10:29:26 -3333.541309 0.0024 MDMin: 177 10:29:26 -3333.541310 0.0020 MDMin: 178 10:29:26 -3333.541361 0.0014 MDMin: 179 10:29:26 -3333.541363 0.0014 MDMin: 180 10:29:26 -3333.541414 0.0017 MDMin: 181 10:29:27 -3333.541465 0.0021 MDMin: 182 10:29:27 -3333.541467 0.0016 MDMin: 183 10:29:27 -3333.541469 0.0015 MDMin: 184 10:29:27 -3333.541470 0.0015 MDMin: 185 10:29:27 -3333.541472 0.0015 MDMin: 186 10:29:28 -3333.541473 0.0016 MDMin: 187 10:29:28 -3333.541475 0.0016 MDMin: 188 10:29:28 -3333.541426 0.0016 MDMin: 189 10:29:28 -3333.541428 0.0009 Optimization terminated successfully. Current function value: 3333.536803 Iterations: 15 Function evaluations: 30 Formation Energy: 1.689257341143275 Migration Energy: 0.7950397671402243 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7964231783928426, 1.648530091888233] [6, 0.7993278837725484, 1.6627340873715184] [7, 0.7950397671402243, 1.689257341143275] [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: [0.7964231783928426, 0.7993278837725484] Fitting Results: (array([ 0.80331786, -0.86183566]), 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: [0.7993278837725484, 0.7950397671402243] Fitting Results: (array([0.78774659, 2.50155894]), 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: [0.7964231783928426, 0.7993278837725484, 0.7950397671402243] Fitting Results: (array([0.7963373 , 0.11443668]), array([9.40442803e-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: [1.648530091888233, 1.6627340873715184] Fitting Results: (array([ 1.68224507, -4.21437229]), 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: [1.6627340873715184, 1.689257341143275] Fitting Results: (array([ 1.73436776, -15.47287264]), 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: [1.648530091888233, 1.6627340873715184, 1.689257341143275] Fitting Results: (array([ 1.70561154, -7.48230955]), array([0.00010538]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7877465923954844, 0.008590708183308648] Vacancy Formation Energy: [1.7343677570070497, 0.02875621288814978] 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" 0.7877465923954844 "source-unit" "eV" "source-std-uncert-value" 0.008590708183308648 } "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" 2.9353620638356768 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353620638356768 "source-unit" "angstrom" } "host-c" { "source-value" 4.775145580848001 "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" 1.7343677570070497 "source-unit" "eV" "source-std-uncert-value" 0.02875621288814978 } "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" 2.9353620638356768 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353620638356768 "source-unit" "angstrom" } "host-c" { "source-value" 4.775145580848001 "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" -9.740207592781635 "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" 2.9353620638356768 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9353620638356768 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.775145580848001 "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" ] } } ]