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_2004NISTretabulation_Ti__MO_101966451181_000 hcp [2.9353627608132378, 4.775139048216537] 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 10:25:23 -1209.370829 1.9633 MDMin: 1 10:25:23 -1209.647207 1.4500 MDMin: 2 10:25:23 -1210.018183 0.4191 MDMin: 3 10:25:23 -1210.149087 0.1423 MDMin: 4 10:25:23 -1210.178795 0.1712 MDMin: 5 10:25:23 -1210.187570 0.0637 MDMin: 6 10:25:23 -1210.194791 0.0501 MDMin: 7 10:25:23 -1210.200715 0.0546 MDMin: 8 10:25:24 -1210.204609 0.0982 MDMin: 9 10:25:24 -1210.205430 0.0344 MDMin: 10 10:25:24 -1210.206680 0.0293 MDMin: 11 10:25:24 -1210.207968 0.0346 MDMin: 12 10:25:24 -1210.208783 0.0542 MDMin: 13 10:25:24 -1210.209413 0.0460 MDMin: 14 10:25:25 -1210.209832 0.0231 MDMin: 15 10:25:25 -1210.210294 0.0271 MDMin: 16 10:25:26 -1210.210705 0.0488 MDMin: 17 10:25:27 -1210.210957 0.0784 MDMin: 18 10:25:27 -1210.211291 0.0332 MDMin: 19 10:25:28 -1210.211744 0.0200 MDMin: 20 10:25:29 -1210.212025 0.0228 MDMin: 21 10:25:29 -1210.212438 0.0433 MDMin: 22 10:25:30 -1210.212710 0.0551 MDMin: 23 10:25:31 -1210.212843 0.0159 MDMin: 24 10:25:31 -1210.213022 0.0108 MDMin: 25 10:25:31 -1210.213310 0.0180 MDMin: 26 10:25:32 -1210.213919 0.0342 MDMin: 27 10:25:32 -1210.214001 0.0510 MDMin: 28 10:25:33 -1210.214122 0.0055 MDMin: 29 10:25:34 -1210.214245 0.0054 MDMin: 30 10:25:34 -1210.214415 0.0048 MDMin: 31 10:25:35 -1210.214670 0.0055 MDMin: 32 10:25:35 -1210.214496 0.0190 MDMin: 33 10:25:36 -1210.214573 0.0572 MDMin: 34 10:25:36 -1210.214600 0.0173 MDMin: 35 10:25:37 -1210.214668 0.0173 MDMin: 36 10:25:38 -1210.214729 0.0118 MDMin: 37 10:25:38 -1210.214840 0.0113 MDMin: 38 10:25:39 -1210.214755 0.0115 MDMin: 39 10:25:39 -1210.214668 0.0143 MDMin: 40 10:25:40 -1210.214670 0.0114 MDMin: 41 10:25:40 -1210.214713 0.0086 MDMin: 42 10:25:41 -1210.214758 0.0078 MDMin: 43 10:25:42 -1210.214857 0.0105 MDMin: 44 10:25:42 -1210.214904 0.0129 MDMin: 45 10:25:43 -1210.214943 0.0127 MDMin: 46 10:25:43 -1210.215023 0.0085 MDMin: 47 10:25:44 -1210.215008 0.0083 MDMin: 48 10:25:45 -1210.214946 0.0094 MDMin: 49 10:25:45 -1210.215033 0.0125 MDMin: 50 10:25:46 -1210.215063 0.0113 MDMin: 51 10:25:47 -1210.215038 0.0072 MDMin: 52 10:25:48 -1210.215065 0.0070 MDMin: 53 10:25:48 -1210.215145 0.0079 MDMin: 54 10:25:49 -1210.215175 0.0110 MDMin: 55 10:25:50 -1210.215199 0.0097 MDMin: 56 10:25:51 -1210.215218 0.0063 MDMin: 57 10:25:51 -1210.215139 0.0046 MDMin: 58 10:25:52 -1210.215213 0.0055 MDMin: 59 10:25:52 -1210.215286 0.0092 MDMin: 60 10:25:53 -1210.215404 0.0100 MDMin: 61 10:25:54 -1210.215468 0.0066 MDMin: 62 10:25:56 -1210.215482 0.0059 MDMin: 63 10:25:56 -1210.215450 0.0074 MDMin: 64 10:25:58 -1210.215517 0.0106 MDMin: 65 10:25:58 -1210.215580 0.0092 MDMin: 66 10:25:59 -1210.215590 0.0056 MDMin: 67 10:26:01 -1210.215603 0.0047 MDMin: 68 10:26:02 -1210.215567 0.0065 MDMin: 69 10:26:03 -1210.215532 0.0087 MDMin: 70 10:26:04 -1210.215542 0.0080 MDMin: 71 10:26:04 -1210.215551 0.0041 MDMin: 72 10:26:06 -1210.215661 0.0038 MDMin: 73 10:26:07 -1210.215673 0.0047 MDMin: 74 10:26:08 -1210.215685 0.0068 MDMin: 75 10:26:09 -1210.215694 0.0057 MDMin: 76 10:26:10 -1210.215701 0.0032 MDMin: 77 10:26:10 -1210.215659 0.0027 MDMin: 78 10:26:11 -1210.215668 0.0040 MDMin: 79 10:26:12 -1210.215828 0.0059 MDMin: 80 10:26:13 -1210.215836 0.0060 MDMin: 81 10:26:14 -1210.215841 0.0031 MDMin: 82 10:26:15 -1210.215848 0.0030 MDMin: 83 10:26:15 -1210.215806 0.0038 MDMin: 84 10:26:16 -1210.215764 0.0061 MDMin: 85 10:26:17 -1210.215720 0.0060 MDMin: 86 10:26:18 -1210.215725 0.0033 MDMin: 87 10:26:19 -1210.215730 0.0026 MDMin: 88 10:26:19 -1210.215786 0.0037 MDMin: 89 10:26:19 -1210.215793 0.0052 MDMin: 90 10:26:20 -1210.215798 0.0056 MDMin: 91 10:26:21 -1210.215801 0.0032 MDMin: 92 10:26:22 -1210.215806 0.0026 MDMin: 93 10:26:23 -1210.215810 0.0029 MDMin: 94 10:26:24 -1210.215866 0.0042 MDMin: 95 10:26:25 -1210.215820 0.0042 MDMin: 96 10:26:26 -1210.215824 0.0028 MDMin: 97 10:26:27 -1210.215827 0.0021 MDMin: 98 10:26:28 -1210.215831 0.0025 MDMin: 99 10:26:29 -1210.215785 0.0031 MDMin: 100 10:26:29 -1210.215789 0.0035 MDMin: 101 10:26:29 -1210.215792 0.0023 MDMin: 102 10:26:30 -1210.215795 0.0020 MDMin: 103 10:26:31 -1210.215848 0.0020 MDMin: 104 10:26:32 -1210.215801 0.0026 MDMin: 105 10:26:33 -1210.215755 0.0027 MDMin: 106 10:26:34 -1210.215757 0.0026 MDMin: 107 10:26:34 -1210.215809 0.0021 MDMin: 108 10:26:36 -1210.215812 0.0019 MDMin: 109 10:26:36 -1210.215814 0.0020 MDMin: 110 10:26:37 -1210.215817 0.0023 MDMin: 111 10:26:38 -1210.215819 0.0018 MDMin: 112 10:26:39 -1210.215821 0.0015 MDMin: 113 10:26:40 -1210.215824 0.0015 MDMin: 114 10:26:41 -1210.215826 0.0016 MDMin: 115 10:26:41 -1210.215828 0.0017 MDMin: 116 10:26:42 -1210.215831 0.0014 MDMin: 117 10:26:42 -1210.215832 0.0016 MDMin: 118 10:26:44 -1210.215835 0.0014 MDMin: 119 10:26:45 -1210.215836 0.0015 MDMin: 120 10:26:46 -1210.215739 0.0014 MDMin: 121 10:26:46 -1210.215740 0.0015 MDMin: 122 10:26:47 -1210.215742 0.0007 Optimization terminated successfully. Current function value: 1210.211093 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6488502719410008 Migration Energy: 0.795970815677947 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:26:50 -2095.710272 1.9709 MDMin: 1 10:26:51 -2095.988671 1.4539 MDMin: 2 10:26:51 -2096.360881 0.4189 MDMin: 3 10:26:52 -2096.491102 0.1328 MDMin: 4 10:26:54 -2096.520482 0.1655 MDMin: 5 10:26:55 -2096.527398 0.0576 MDMin: 6 10:26:56 -2096.533973 0.0467 MDMin: 7 10:26:57 -2096.540460 0.0507 MDMin: 8 10:26:58 -2096.544321 0.0879 MDMin: 9 10:26:59 -2096.545419 0.0341 MDMin: 10 10:26:59 -2096.546736 0.0285 MDMin: 11 10:27:00 -2096.547578 0.0370 MDMin: 12 10:27:01 -2096.549106 0.0519 MDMin: 13 10:27:02 -2096.549897 0.0462 MDMin: 14 10:27:02 -2096.550311 0.0231 MDMin: 15 10:27:03 -2096.550639 0.0212 MDMin: 16 10:27:04 -2096.551278 0.0388 MDMin: 17 10:27:04 -2096.552132 0.0635 MDMin: 18 10:27:05 -2096.552334 0.0334 MDMin: 19 10:27:06 -2096.552600 0.0174 MDMin: 20 10:27:06 -2096.552864 0.0165 MDMin: 21 10:27:07 -2096.553242 0.0321 MDMin: 22 10:27:08 -2096.553435 0.0550 MDMin: 23 10:27:09 -2096.553720 0.0282 MDMin: 24 10:27:10 -2096.553832 0.0114 MDMin: 25 10:27:10 -2096.553916 0.0139 MDMin: 26 10:27:12 -2096.554188 0.0221 MDMin: 27 10:27:13 -2096.554752 0.0446 MDMin: 28 10:27:13 -2096.554831 0.0254 MDMin: 29 10:27:14 -2096.554875 0.0085 MDMin: 30 10:27:15 -2096.554768 0.0081 MDMin: 31 10:27:16 -2096.554852 0.0139 MDMin: 32 10:27:17 -2096.554894 0.0298 MDMin: 33 10:27:18 -2096.554916 0.0379 MDMin: 34 10:27:20 -2096.555011 0.0051 MDMin: 35 10:27:20 -2096.555149 0.0047 MDMin: 36 10:27:21 -2096.555171 0.0066 MDMin: 37 10:27:23 -2096.555514 0.0149 MDMin: 38 10:27:23 -2096.555687 0.0382 MDMin: 39 10:27:24 -2096.555778 0.0060 MDMin: 40 10:27:25 -2096.555830 0.0045 MDMin: 41 10:27:26 -2096.555852 0.0057 MDMin: 42 10:27:26 -2096.555942 0.0128 MDMin: 43 10:27:27 -2096.556123 0.0274 MDMin: 44 10:27:28 -2096.556110 0.0131 MDMin: 45 10:27:29 -2096.556240 0.0042 MDMin: 46 10:27:30 -2096.556284 0.0044 MDMin: 47 10:27:31 -2096.556293 0.0070 MDMin: 48 10:27:32 -2096.556208 0.0166 MDMin: 49 10:27:32 -2096.556105 0.0231 MDMin: 50 10:27:33 -2096.556121 0.0022 MDMin: 51 10:27:34 -2096.556253 0.0022 MDMin: 52 10:27:34 -2096.556047 0.0024 MDMin: 53 10:27:35 -2096.555805 0.0026 MDMin: 54 10:27:36 -2096.555862 0.0080 MDMin: 55 10:27:37 -2096.555910 0.0237 MDMin: 56 10:27:38 -2096.555874 0.0035 MDMin: 57 10:27:39 -2096.555949 0.0034 MDMin: 58 10:27:39 -2096.555927 0.0058 MDMin: 59 10:27:40 -2096.555808 0.0098 MDMin: 60 10:27:42 -2096.555829 0.0101 MDMin: 61 10:27:42 -2096.555891 0.0041 MDMin: 62 10:27:43 -2096.555860 0.0038 MDMin: 63 10:27:44 -2096.556032 0.0052 MDMin: 64 10:27:44 -2096.556007 0.0092 MDMin: 65 10:27:45 -2096.555975 0.0098 MDMin: 66 10:27:45 -2096.555987 0.0033 MDMin: 67 10:27:46 -2096.556150 0.0025 MDMin: 68 10:27:47 -2096.556219 0.0037 MDMin: 69 10:27:47 -2096.556340 0.0063 MDMin: 70 10:27:48 -2096.556357 0.0084 MDMin: 71 10:27:49 -2096.556415 0.0024 MDMin: 72 10:27:49 -2096.556427 0.0020 MDMin: 73 10:27:50 -2096.556492 0.0028 MDMin: 74 10:27:51 -2096.556608 0.0060 MDMin: 75 10:27:52 -2096.556772 0.0086 MDMin: 76 10:27:52 -2096.556779 0.0026 MDMin: 77 10:27:53 -2096.556788 0.0020 MDMin: 78 10:27:54 -2096.556801 0.0032 MDMin: 79 10:27:55 -2096.556916 0.0063 MDMin: 80 10:27:55 -2096.556978 0.0099 MDMin: 81 10:27:56 -2096.556985 0.0027 MDMin: 82 10:27:57 -2096.556993 0.0022 MDMin: 83 10:27:57 -2096.556952 0.0030 MDMin: 84 10:27:58 -2096.556916 0.0060 MDMin: 85 10:27:58 -2096.556926 0.0090 MDMin: 86 10:27:58 -2096.556930 0.0027 MDMin: 87 10:27:59 -2096.556937 0.0017 MDMin: 88 10:28:00 -2096.557046 0.0025 MDMin: 89 10:28:01 -2096.557056 0.0046 MDMin: 90 10:28:01 -2096.557066 0.0075 MDMin: 91 10:28:01 -2096.557071 0.0029 MDMin: 92 10:28:02 -2096.557076 0.0018 MDMin: 93 10:28:03 -2096.557083 0.0021 MDMin: 94 10:28:03 -2096.557092 0.0037 MDMin: 95 10:28:04 -2096.557100 0.0056 MDMin: 96 10:28:04 -2096.557105 0.0037 MDMin: 97 10:28:05 -2096.557109 0.0020 MDMin: 98 10:28:05 -2096.557165 0.0021 MDMin: 99 10:28:05 -2096.557221 0.0029 MDMin: 100 10:28:06 -2096.557227 0.0045 MDMin: 101 10:28:07 -2096.557233 0.0037 MDMin: 102 10:28:07 -2096.557236 0.0021 MDMin: 103 10:28:07 -2096.557241 0.0018 MDMin: 104 10:28:08 -2096.557196 0.0025 MDMin: 105 10:28:08 -2096.557202 0.0035 MDMin: 106 10:28:09 -2096.557256 0.0039 MDMin: 107 10:28:10 -2096.557259 0.0021 MDMin: 108 10:28:11 -2096.557263 0.0017 MDMin: 109 10:28:11 -2096.557217 0.0020 MDMin: 110 10:28:11 -2096.557222 0.0027 MDMin: 111 10:28:12 -2096.557176 0.0028 MDMin: 112 10:28:12 -2096.557129 0.0023 MDMin: 113 10:28:12 -2096.557133 0.0016 MDMin: 114 10:28:13 -2096.557136 0.0017 MDMin: 115 10:28:13 -2096.557140 0.0019 MDMin: 116 10:28:13 -2096.557144 0.0022 MDMin: 117 10:28:14 -2096.557147 0.0019 MDMin: 118 10:28:14 -2096.557150 0.0016 MDMin: 119 10:28:14 -2096.557152 0.0016 MDMin: 120 10:28:15 -2096.557255 0.0017 MDMin: 121 10:28:15 -2096.557258 0.0022 MDMin: 122 10:28:15 -2096.557211 0.0022 MDMin: 123 10:28:16 -2096.557213 0.0018 MDMin: 124 10:28:16 -2096.557264 0.0017 MDMin: 125 10:28:16 -2096.557218 0.0017 MDMin: 126 10:28:16 -2096.557220 0.0022 MDMin: 127 10:28:16 -2096.557222 0.0025 MDMin: 128 10:28:17 -2096.557274 0.0019 MDMin: 129 10:28:17 -2096.557326 0.0015 MDMin: 130 10:28:17 -2096.557378 0.0015 MDMin: 131 10:28:17 -2096.557380 0.0018 MDMin: 132 10:28:18 -2096.557383 0.0021 MDMin: 133 10:28:18 -2096.557385 0.0018 MDMin: 134 10:28:18 -2096.557337 0.0015 MDMin: 135 10:28:19 -2096.557339 0.0015 MDMin: 136 10:28:19 -2096.557341 0.0016 MDMin: 137 10:28:19 -2096.557293 0.0016 MDMin: 138 10:28:20 -2096.557345 0.0016 MDMin: 139 10:28:20 -2096.557396 0.0013 MDMin: 140 10:28:20 -2096.557348 0.0016 MDMin: 141 10:28:21 -2096.557350 0.0016 MDMin: 142 10:28:21 -2096.557351 0.0015 MDMin: 143 10:28:21 -2096.557353 0.0014 MDMin: 144 10:28:22 -2096.557354 0.0015 MDMin: 145 10:28:22 -2096.557356 0.0016 MDMin: 146 10:28:22 -2096.557358 0.0016 MDMin: 147 10:28:22 -2096.557359 0.0015 MDMin: 148 10:28:23 -2096.557361 0.0015 MDMin: 149 10:28:23 -2096.557362 0.0015 MDMin: 150 10:28:24 -2096.557363 0.0015 MDMin: 151 10:28:24 -2096.557365 0.0015 MDMin: 152 10:28:24 -2096.557366 0.0015 MDMin: 153 10:28:24 -2096.557367 0.0015 MDMin: 154 10:28:25 -2096.557369 0.0009 Optimization terminated successfully. Current function value: 2096.552709 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6627548894821302 Migration Energy: 0.7993920786034323 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:28:26 -3332.688867 1.9731 MDMin: 1 10:28:26 -3332.967771 1.4548 MDMin: 2 10:28:27 -3333.341096 0.4187 MDMin: 3 10:28:27 -3333.471874 0.1322 MDMin: 4 10:28:27 -3333.502151 0.1665 MDMin: 5 10:28:28 -3333.510594 0.0554 MDMin: 6 10:28:28 -3333.517016 0.0441 MDMin: 7 10:28:28 -3333.523513 0.0487 MDMin: 8 10:28:29 -3333.527736 0.0803 MDMin: 9 10:28:29 -3333.529191 0.0351 MDMin: 10 10:28:30 -3333.530544 0.0281 MDMin: 11 10:28:30 -3333.531918 0.0336 MDMin: 12 10:28:30 -3333.533205 0.0502 MDMin: 13 10:28:31 -3333.534014 0.0477 MDMin: 14 10:28:31 -3333.534713 0.0218 MDMin: 15 10:28:32 -3333.535110 0.0213 MDMin: 16 10:28:32 -3333.535962 0.0340 MDMin: 17 10:28:33 -3333.536761 0.0634 MDMin: 18 10:28:33 -3333.537151 0.0397 MDMin: 19 10:28:33 -3333.537263 0.0168 MDMin: 20 10:28:33 -3333.537433 0.0147 MDMin: 21 10:28:34 -3333.538098 0.0278 MDMin: 22 10:28:34 -3333.538804 0.0531 MDMin: 23 10:28:34 -3333.538899 0.0449 MDMin: 24 10:28:35 -3333.538939 0.0081 MDMin: 25 10:28:35 -3333.539070 0.0081 MDMin: 26 10:28:35 -3333.539084 0.0094 MDMin: 27 10:28:36 -3333.539017 0.0199 MDMin: 28 10:28:36 -3333.539214 0.0558 MDMin: 29 10:28:37 -3333.539227 0.0237 MDMin: 30 10:28:37 -3333.539164 0.0059 MDMin: 31 10:28:37 -3333.539351 0.0057 MDMin: 32 10:28:38 -3333.539237 0.0054 MDMin: 33 10:28:38 -3333.539658 0.0082 MDMin: 34 10:28:38 -3333.539590 0.0275 MDMin: 35 10:28:39 -3333.539656 0.0472 MDMin: 36 10:28:39 -3333.539674 0.0253 MDMin: 37 10:28:39 -3333.539882 0.0147 MDMin: 38 10:28:40 -3333.539892 0.0088 MDMin: 39 10:28:40 -3333.540021 0.0116 MDMin: 40 10:28:40 -3333.540212 0.0195 MDMin: 41 10:28:41 -3333.540051 0.0312 MDMin: 42 10:28:41 -3333.540082 0.0139 MDMin: 43 10:28:41 -3333.540126 0.0086 MDMin: 44 10:28:41 -3333.540235 0.0097 MDMin: 45 10:28:42 -3333.540205 0.0173 MDMin: 46 10:28:42 -3333.540215 0.0261 MDMin: 47 10:28:42 -3333.540248 0.0125 MDMin: 48 10:28:43 -3333.540388 0.0067 MDMin: 49 10:28:43 -3333.540574 0.0081 MDMin: 50 10:28:43 -3333.540577 0.0129 MDMin: 51 10:28:43 -3333.540626 0.0211 MDMin: 52 10:28:44 -3333.540561 0.0117 MDMin: 53 10:28:44 -3333.540578 0.0058 MDMin: 54 10:28:45 -3333.540670 0.0057 MDMin: 55 10:28:45 -3333.540801 0.0093 MDMin: 56 10:28:45 -3333.540802 0.0153 MDMin: 57 10:28:46 -3333.540768 0.0122 MDMin: 58 10:28:46 -3333.540687 0.0043 MDMin: 59 10:28:47 -3333.540712 0.0037 MDMin: 60 10:28:47 -3333.540753 0.0058 MDMin: 61 10:28:47 -3333.541029 0.0102 MDMin: 62 10:28:48 -3333.541254 0.0117 MDMin: 63 10:28:48 -3333.541268 0.0032 MDMin: 64 10:28:48 -3333.541337 0.0026 MDMin: 65 10:28:49 -3333.541115 0.0046 MDMin: 66 10:28:49 -3333.541046 0.0101 MDMin: 67 10:28:49 -3333.540922 0.0185 MDMin: 68 10:28:49 -3333.540832 0.0028 MDMin: 69 10:28:50 -3333.540800 0.0025 MDMin: 70 10:28:50 -3333.540769 0.0036 MDMin: 71 10:28:50 -3333.540546 0.0084 MDMin: 72 10:28:50 -3333.540419 0.0169 MDMin: 73 10:28:50 -3333.540430 0.0053 MDMin: 74 10:28:50 -3333.540390 0.0026 MDMin: 75 10:28:51 -3333.540306 0.0034 MDMin: 76 10:28:51 -3333.540175 0.0062 MDMin: 77 10:28:51 -3333.540144 0.0121 MDMin: 78 10:28:52 -3333.540154 0.0072 MDMin: 79 10:28:52 -3333.540212 0.0023 MDMin: 80 10:28:52 -3333.540323 0.0021 MDMin: 81 10:28:53 -3333.540189 0.0038 MDMin: 82 10:28:53 -3333.540107 0.0078 MDMin: 83 10:28:53 -3333.540070 0.0098 MDMin: 84 10:28:53 -3333.540076 0.0012 MDMin: 85 10:28:54 -3333.539986 0.0015 MDMin: 86 10:28:54 -3333.539900 0.0015 MDMin: 87 10:28:54 -3333.539914 0.0034 MDMin: 88 10:28:55 -3333.539884 0.0087 MDMin: 89 10:28:55 -3333.539791 0.0064 MDMin: 90 10:28:55 -3333.539845 0.0008 Optimization terminated successfully. Current function value: 3333.535188 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6889767120733268 Migration Energy: 0.7971258885231691 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.795970815677947, 1.6488502719410008] [6, 0.7993920786034323, 1.6627548894821302] [7, 0.7971258885231691, 1.6889767120733268] [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: [0.795970815677947, 0.7993920786034323] Fitting Results: (array([ 0.80409162, -1.01509999]), 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: [0.7993920786034323, 0.7971258885231691] Fitting Results: (array([0.79327158, 1.32202749]), 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: [0.795970815677947, 0.7993920786034323, 0.7971258885231691] Fitting Results: (array([ 0.79924102, -0.33671604]), array([4.54089588e-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: [1.6488502719410008, 1.6627548894821302] Fitting Results: (array([ 1.68185464, -4.12554586]), 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: [1.6627548894821302, 1.6889767120733268] Fitting Results: (array([ 1.73357446, -15.29702671]), 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: [1.6488502719410008, 1.6627548894821302, 1.6889767120733268] Fitting Results: (array([ 1.70504051, -7.3682245 ]), array([0.00010375]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7932715809850838, 0.005969439364261975] Vacancy Formation Energy: [1.7335744575827639, 0.028533949580307194] 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" 0.7932715809850838 "source-unit" "eV" "source-std-uncert-value" 0.005969439364261975 } "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" 2.9353627608132378 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353627608132378 "source-unit" "angstrom" } "host-c" { "source-value" 4.775139048216537 "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" 1.7335744575827639 "source-unit" "eV" "source-std-uncert-value" 0.028533949580307194 } "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" 2.9353627608132378 "source-unit" "angstrom" } "host-b" { "source-value" 2.9353627608132378 "source-unit" "angstrom" } "host-c" { "source-value" 4.775139048216537 "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" -9.740208148622933 "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" 2.9353627608132378 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.9353627608132378 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.775139048216537 "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" ] } } ]