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: Co EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Co__MO_247800397145_000 hcp [2.507313930965542, 4.078048601512288] 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 15:54:03 -1094.473152 2.5252 MDMin: 1 15:54:03 -1094.897905 1.5539 MDMin: 2 15:54:04 -1095.253120 0.3815 MDMin: 3 15:54:04 -1095.327199 0.3277 MDMin: 4 15:54:05 -1095.356933 0.1706 MDMin: 5 15:54:06 -1095.373654 0.1590 MDMin: 6 15:54:07 -1095.382884 0.0992 MDMin: 7 15:54:07 -1095.388420 0.1012 MDMin: 8 15:54:08 -1095.392128 0.0796 MDMin: 9 15:54:09 -1095.394925 0.0750 MDMin: 10 15:54:10 -1095.396783 0.0810 MDMin: 11 15:54:11 -1095.397970 0.0891 MDMin: 12 15:54:11 -1095.398804 0.0883 MDMin: 13 15:54:12 -1095.399535 0.0816 MDMin: 14 15:54:13 -1095.400268 0.0847 MDMin: 15 15:54:14 -1095.400813 0.0978 MDMin: 16 15:54:15 -1095.401417 0.0982 MDMin: 17 15:54:15 -1095.401930 0.0864 MDMin: 18 15:54:16 -1095.402121 0.0749 MDMin: 19 15:54:17 -1095.402225 0.0764 MDMin: 20 15:54:18 -1095.402808 0.0737 MDMin: 21 15:54:19 -1095.403171 0.0577 MDMin: 22 15:54:20 -1095.403470 0.0567 MDMin: 23 15:54:20 -1095.403817 0.0551 MDMin: 24 15:54:21 -1095.404006 0.0524 MDMin: 25 15:54:23 -1095.404282 0.0440 MDMin: 26 15:54:24 -1095.404437 0.0397 MDMin: 27 15:54:24 -1095.404588 0.0463 MDMin: 28 15:54:25 -1095.404771 0.0426 MDMin: 29 15:54:26 -1095.405225 0.0371 MDMin: 30 15:54:27 -1095.405262 0.0325 MDMin: 31 15:54:28 -1095.405480 0.0383 MDMin: 32 15:54:29 -1095.405738 0.0369 MDMin: 33 15:54:30 -1095.405914 0.0316 MDMin: 34 15:54:31 -1095.405909 0.0266 MDMin: 35 15:54:32 -1095.406088 0.0316 MDMin: 36 15:54:33 -1095.406019 0.0321 MDMin: 37 15:54:34 -1095.405930 0.0278 MDMin: 38 15:54:35 -1095.406016 0.0222 MDMin: 39 15:54:36 -1095.406049 0.0260 MDMin: 40 15:54:38 -1095.406136 0.0280 MDMin: 41 15:54:39 -1095.406147 0.0252 MDMin: 42 15:54:40 -1095.406213 0.0189 MDMin: 43 15:54:40 -1095.406105 0.0214 MDMin: 44 15:54:41 -1095.406116 0.0243 MDMin: 45 15:54:42 -1095.406174 0.0234 MDMin: 46 15:54:43 -1095.406164 0.0165 MDMin: 47 15:54:44 -1095.406219 0.0176 MDMin: 48 15:54:45 -1095.406217 0.0207 MDMin: 49 15:54:46 -1095.406326 0.0221 MDMin: 50 15:54:47 -1095.406365 0.0150 MDMin: 51 15:54:48 -1095.406407 0.0147 MDMin: 52 15:54:49 -1095.406454 0.0175 MDMin: 53 15:54:49 -1095.406436 0.0207 MDMin: 54 15:54:50 -1095.406468 0.0144 MDMin: 55 15:54:51 -1095.406322 0.0126 MDMin: 56 15:54:52 -1095.406359 0.0145 MDMin: 57 15:54:53 -1095.406396 0.0189 MDMin: 58 15:54:54 -1095.406363 0.0145 MDMin: 59 15:54:55 -1095.406508 0.0110 MDMin: 60 15:54:55 -1095.406597 0.0118 MDMin: 61 15:54:56 -1095.406628 0.0165 MDMin: 62 15:54:57 -1095.406712 0.0150 MDMin: 63 15:54:57 -1095.406731 0.0099 MDMin: 64 15:54:59 -1095.406755 0.0096 MDMin: 65 15:54:59 -1095.406781 0.0141 MDMin: 66 15:55:00 -1095.406743 0.0154 MDMin: 67 15:55:01 -1095.406759 0.0096 MDMin: 68 15:55:02 -1095.406777 0.0081 MDMin: 69 15:55:03 -1095.406858 0.0118 MDMin: 70 15:55:04 -1095.406937 0.0151 MDMin: 71 15:55:05 -1095.407011 0.0102 MDMin: 72 15:55:07 -1095.407024 0.0072 MDMin: 73 15:55:08 -1095.407041 0.0096 MDMin: 74 15:55:08 -1095.407119 0.0136 MDMin: 75 15:55:10 -1095.407131 0.0118 MDMin: 76 15:55:11 -1095.407142 0.0065 MDMin: 77 15:55:12 -1095.407215 0.0076 MDMin: 78 15:55:13 -1095.407230 0.0116 MDMin: 79 15:55:13 -1095.407242 0.0135 MDMin: 80 15:55:13 -1095.407310 0.0060 MDMin: 81 15:55:14 -1095.407201 0.0061 MDMin: 82 15:55:15 -1095.407274 0.0094 MDMin: 83 15:55:16 -1095.407346 0.0139 MDMin: 84 15:55:16 -1095.407353 0.0068 MDMin: 85 15:55:17 -1095.407360 0.0053 MDMin: 86 15:55:19 -1095.407431 0.0073 MDMin: 87 15:55:19 -1095.407441 0.0121 MDMin: 88 15:55:21 -1095.407448 0.0088 MDMin: 89 15:55:22 -1095.407513 0.0044 MDMin: 90 15:55:23 -1095.407581 0.0051 MDMin: 91 15:55:24 -1095.407650 0.0093 MDMin: 92 15:55:24 -1095.407598 0.0113 MDMin: 93 15:55:25 -1095.407603 0.0037 MDMin: 94 15:55:26 -1095.407609 0.0035 MDMin: 95 15:55:26 -1095.407499 0.0067 MDMin: 96 15:55:28 -1095.407507 0.0116 MDMin: 97 15:55:29 -1095.407511 0.0048 MDMin: 98 15:55:30 -1095.407575 0.0030 MDMin: 99 15:55:31 -1095.407522 0.0048 MDMin: 100 15:55:32 -1095.407589 0.0087 MDMin: 101 15:55:33 -1095.407593 0.0077 MDMin: 102 15:55:34 -1095.407596 0.0020 MDMin: 103 15:55:35 -1095.407601 0.0026 MDMin: 104 15:55:36 -1095.407608 0.0052 MDMin: 105 15:55:37 -1095.407614 0.0103 MDMin: 106 15:55:38 -1095.407617 0.0025 MDMin: 107 15:55:39 -1095.407561 0.0022 MDMin: 108 15:55:40 -1095.407566 0.0036 MDMin: 109 15:55:41 -1095.407572 0.0077 MDMin: 110 15:55:42 -1095.407575 0.0051 MDMin: 111 15:55:43 -1095.407577 0.0014 MDMin: 112 15:55:44 -1095.407640 0.0016 MDMin: 113 15:55:46 -1095.407645 0.0037 MDMin: 114 15:55:47 -1095.407650 0.0077 MDMin: 115 15:55:48 -1095.407593 0.0019 MDMin: 116 15:55:49 -1095.407595 0.0014 MDMin: 117 15:55:50 -1095.407599 0.0023 MDMin: 118 15:55:51 -1095.407604 0.0048 MDMin: 119 15:55:52 -1095.407606 0.0040 MDMin: 120 15:55:53 -1095.407608 0.0007 Optimization terminated successfully. Current function value: 1095.402836 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8462287541251499 Migration Energy: 0.8737144849978904 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:55:55 -1897.093063 2.5379 MDMin: 1 15:55:55 -1897.521585 1.5579 MDMin: 2 15:55:56 -1897.877539 0.3819 MDMin: 3 15:55:57 -1897.950450 0.3260 MDMin: 4 15:55:58 -1897.980610 0.1661 MDMin: 5 15:55:59 -1897.994659 0.1529 MDMin: 6 15:56:00 -1898.002840 0.0940 MDMin: 7 15:56:00 -1898.008931 0.0992 MDMin: 8 15:56:01 -1898.013319 0.0817 MDMin: 9 15:56:02 -1898.016597 0.0856 MDMin: 10 15:56:02 -1898.018296 0.1145 MDMin: 11 15:56:03 -1898.019484 0.1360 MDMin: 12 15:56:04 -1898.020243 0.1198 MDMin: 13 15:56:05 -1898.021283 0.1092 MDMin: 14 15:56:06 -1898.022233 0.1065 MDMin: 15 15:56:07 -1898.023109 0.1068 MDMin: 16 15:56:07 -1898.023450 0.0920 MDMin: 17 15:56:08 -1898.023801 0.0760 MDMin: 18 15:56:09 -1898.024332 0.0807 MDMin: 19 15:56:10 -1898.025119 0.0788 MDMin: 20 15:56:11 -1898.025288 0.0685 MDMin: 21 15:56:12 -1898.025838 0.0552 MDMin: 22 15:56:12 -1898.026036 0.0554 MDMin: 23 15:56:13 -1898.026151 0.0623 MDMin: 24 15:56:14 -1898.026324 0.0520 MDMin: 25 15:56:15 -1898.026586 0.0453 MDMin: 26 15:56:16 -1898.026739 0.0440 MDMin: 27 15:56:17 -1898.027059 0.0517 MDMin: 28 15:56:18 -1898.027035 0.0441 MDMin: 29 15:56:19 -1898.027282 0.0365 MDMin: 30 15:56:19 -1898.027836 0.0347 MDMin: 31 15:56:21 -1898.027972 0.0423 MDMin: 32 15:56:22 -1898.027955 0.0379 MDMin: 33 15:56:23 -1898.028090 0.0299 MDMin: 34 15:56:24 -1898.028055 0.0274 MDMin: 35 15:56:25 -1898.027906 0.0345 MDMin: 36 15:56:26 -1898.028031 0.0333 MDMin: 37 15:56:28 -1898.027953 0.0252 MDMin: 38 15:56:29 -1898.028237 0.0218 MDMin: 39 15:56:29 -1898.028291 0.0280 MDMin: 40 15:56:30 -1898.028391 0.0296 MDMin: 41 15:56:31 -1898.028468 0.0222 MDMin: 42 15:56:31 -1898.028545 0.0178 MDMin: 43 15:56:32 -1898.028752 0.0226 MDMin: 44 15:56:33 -1898.028953 0.0262 MDMin: 45 15:56:34 -1898.029133 0.0207 MDMin: 46 15:56:36 -1898.028893 0.0148 MDMin: 47 15:56:36 -1898.028902 0.0181 MDMin: 48 15:56:38 -1898.029089 0.0226 MDMin: 49 15:56:39 -1898.029141 0.0203 MDMin: 50 15:56:40 -1898.029066 0.0128 MDMin: 51 15:56:41 -1898.028881 0.0143 MDMin: 52 15:56:42 -1898.028998 0.0189 MDMin: 53 15:56:43 -1898.029104 0.0202 MDMin: 54 15:56:44 -1898.029138 0.0114 MDMin: 55 15:56:45 -1898.029060 0.0114 MDMin: 56 15:56:46 -1898.029346 0.0153 MDMin: 57 15:56:47 -1898.029448 0.0193 MDMin: 58 15:56:48 -1898.029239 0.0112 MDMin: 59 15:56:49 -1898.029092 0.0095 MDMin: 60 15:56:50 -1898.028953 0.0120 MDMin: 61 15:56:51 -1898.029051 0.0172 MDMin: 62 15:56:52 -1898.029078 0.0122 MDMin: 63 15:56:52 -1898.029042 0.0082 MDMin: 64 15:56:53 -1898.029073 0.0093 MDMin: 65 15:56:54 -1898.029048 0.0146 MDMin: 66 15:56:55 -1898.028955 0.0142 MDMin: 67 15:56:56 -1898.028795 0.0076 MDMin: 68 15:56:57 -1898.028820 0.0074 MDMin: 69 15:56:58 -1898.028909 0.0121 MDMin: 70 15:56:59 -1898.028935 0.0155 MDMin: 71 15:57:00 -1898.028951 0.0080 MDMin: 72 15:57:00 -1898.029089 0.0063 MDMin: 73 15:57:02 -1898.028995 0.0098 MDMin: 74 15:57:02 -1898.029139 0.0146 MDMin: 75 15:57:03 -1898.029392 0.0101 MDMin: 76 15:57:04 -1898.029406 0.0057 MDMin: 77 15:57:04 -1898.029426 0.0075 MDMin: 78 15:57:05 -1898.029448 0.0122 MDMin: 79 15:57:06 -1898.029405 0.0132 MDMin: 80 15:57:07 -1898.029535 0.0052 MDMin: 81 15:57:08 -1898.029610 0.0057 MDMin: 82 15:57:08 -1898.029749 0.0096 MDMin: 83 15:57:10 -1898.029767 0.0149 MDMin: 84 15:57:10 -1898.029836 0.0062 MDMin: 85 15:57:11 -1898.029907 0.0050 MDMin: 86 15:57:13 -1898.029983 0.0074 MDMin: 87 15:57:13 -1898.030059 0.0131 MDMin: 88 15:57:15 -1898.030069 0.0094 MDMin: 89 15:57:15 -1898.030196 0.0043 MDMin: 90 15:57:17 -1898.030209 0.0050 MDMin: 91 15:57:18 -1898.030343 0.0097 MDMin: 92 15:57:19 -1898.030415 0.0133 MDMin: 93 15:57:20 -1898.030422 0.0041 MDMin: 94 15:57:21 -1898.030372 0.0037 MDMin: 95 15:57:23 -1898.030445 0.0072 MDMin: 96 15:57:24 -1898.030458 0.0133 MDMin: 97 15:57:24 -1898.030405 0.0070 MDMin: 98 15:57:25 -1898.030471 0.0033 MDMin: 99 15:57:27 -1898.030422 0.0048 MDMin: 100 15:57:28 -1898.030315 0.0092 MDMin: 101 15:57:28 -1898.030323 0.0118 MDMin: 102 15:57:29 -1898.030328 0.0024 MDMin: 103 15:57:30 -1898.030217 0.0028 MDMin: 104 15:57:31 -1898.030228 0.0056 MDMin: 105 15:57:32 -1898.030239 0.0128 MDMin: 106 15:57:33 -1898.030243 0.0059 MDMin: 107 15:57:34 -1898.030248 0.0024 MDMin: 108 15:57:34 -1898.030255 0.0031 MDMin: 109 15:57:36 -1898.030265 0.0071 MDMin: 110 15:57:36 -1898.030332 0.0118 MDMin: 111 15:57:37 -1898.030335 0.0018 MDMin: 112 15:57:39 -1898.030460 0.0018 MDMin: 113 15:57:40 -1898.030528 0.0040 MDMin: 114 15:57:41 -1898.030716 0.0101 MDMin: 115 15:57:41 -1898.030720 0.0068 MDMin: 116 15:57:42 -1898.030663 0.0007 Optimization terminated successfully. Current function value: 1898.025841 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8628499953842947 Migration Energy: 0.8780472726377866 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:57:44 -3017.237461 2.5411 MDMin: 1 15:57:46 -3017.667328 1.5582 MDMin: 2 15:57:46 -3018.023870 0.3831 MDMin: 3 15:57:47 -3018.096507 0.3254 MDMin: 4 15:57:48 -3018.126757 0.1650 MDMin: 5 15:57:49 -3018.141902 0.1548 MDMin: 6 15:57:50 -3018.151363 0.0936 MDMin: 7 15:57:52 -3018.155961 0.0975 MDMin: 8 15:57:53 -3018.160115 0.0799 MDMin: 9 15:57:54 -3018.162425 0.0752 MDMin: 10 15:57:55 -3018.165221 0.0900 MDMin: 11 15:57:56 -3018.166806 0.1122 MDMin: 12 15:57:57 -3018.168027 0.1181 MDMin: 13 15:57:59 -3018.169013 0.1085 MDMin: 14 15:58:00 -3018.169454 0.1041 MDMin: 15 15:58:01 -3018.170077 0.1055 MDMin: 16 15:58:02 -3018.171273 0.0936 MDMin: 17 15:58:03 -3018.171749 0.0811 MDMin: 18 15:58:04 -3018.172084 0.0802 MDMin: 19 15:58:05 -3018.172279 0.0775 MDMin: 20 15:58:06 -3018.173075 0.0743 MDMin: 21 15:58:06 -3018.173289 0.0603 MDMin: 22 15:58:07 -3018.173729 0.0575 MDMin: 23 15:58:08 -3018.173859 0.0606 MDMin: 24 15:58:09 -3018.174249 0.0567 MDMin: 25 15:58:10 -3018.174957 0.0520 MDMin: 26 15:58:11 -3018.175120 0.0465 MDMin: 27 15:58:12 -3018.175100 0.0510 MDMin: 28 15:58:13 -3018.175053 0.0485 MDMin: 29 15:58:14 -3018.174974 0.0440 MDMin: 30 15:58:15 -3018.174529 0.0385 MDMin: 31 15:58:16 -3018.174739 0.0422 MDMin: 32 15:58:17 -3018.175110 0.0414 MDMin: 33 15:58:18 -3018.175158 0.0375 MDMin: 34 15:58:18 -3018.175434 0.0320 MDMin: 35 15:58:19 -3018.175534 0.0349 MDMin: 36 15:58:20 -3018.175506 0.0355 MDMin: 37 15:58:21 -3018.175336 0.0327 MDMin: 38 15:58:22 -3018.175158 0.0271 MDMin: 39 15:58:22 -3018.175341 0.0291 MDMin: 40 15:58:23 -3018.175459 0.0307 MDMin: 41 15:58:24 -3018.175383 0.0292 MDMin: 42 15:58:25 -3018.175534 0.0235 MDMin: 43 15:58:26 -3018.175629 0.0245 MDMin: 44 15:58:26 -3018.175902 0.0265 MDMin: 45 15:58:27 -3018.176044 0.0266 MDMin: 46 15:58:28 -3018.176056 0.0209 MDMin: 47 15:58:29 -3018.175891 0.0208 MDMin: 48 15:58:30 -3018.175967 0.0228 MDMin: 49 15:58:31 -3018.176034 0.0243 MDMin: 50 15:58:31 -3018.176210 0.0190 MDMin: 51 15:58:32 -3018.176267 0.0178 MDMin: 52 15:58:33 -3018.176446 0.0195 MDMin: 53 15:58:34 -3018.176443 0.0222 MDMin: 54 15:58:35 -3018.176311 0.0179 MDMin: 55 15:58:36 -3018.176356 0.0156 MDMin: 56 15:58:36 -3018.176404 0.0166 MDMin: 57 15:58:37 -3018.176333 0.0200 MDMin: 58 15:58:38 -3018.176492 0.0173 MDMin: 59 15:58:39 -3018.176468 0.0140 MDMin: 60 15:58:40 -3018.176389 0.0141 MDMin: 61 15:58:41 -3018.176549 0.0177 MDMin: 62 15:58:42 -3018.176643 0.0169 MDMin: 63 15:58:43 -3018.176613 0.0131 MDMin: 64 15:58:44 -3018.176526 0.0121 MDMin: 65 15:58:46 -3018.176799 0.0154 MDMin: 66 15:58:46 -3018.177009 0.0164 MDMin: 67 15:58:48 -3018.176974 0.0128 MDMin: 68 15:58:48 -3018.177119 0.0107 MDMin: 69 15:58:49 -3018.177149 0.0132 MDMin: 70 15:58:50 -3018.177177 0.0155 MDMin: 71 15:58:51 -3018.177437 0.0130 MDMin: 72 15:58:52 -3018.177220 0.0099 MDMin: 73 15:58:53 -3018.177304 0.0114 MDMin: 74 15:58:53 -3018.177151 0.0142 MDMin: 75 15:58:54 -3018.176993 0.0136 MDMin: 76 15:58:56 -3018.176951 0.0094 MDMin: 77 15:58:57 -3018.176793 0.0098 MDMin: 78 15:58:59 -3018.176815 0.0125 MDMin: 79 15:58:59 -3018.176537 0.0140 MDMin: 80 15:59:00 -3018.176494 0.0095 MDMin: 81 15:59:02 -3018.176332 0.0087 MDMin: 82 15:59:02 -3018.176233 0.0108 MDMin: 83 15:59:03 -3018.176013 0.0136 MDMin: 84 15:59:03 -3018.175968 0.0101 MDMin: 85 15:59:04 -3018.175982 0.0080 MDMin: 86 15:59:05 -3018.175880 0.0092 MDMin: 87 15:59:06 -3018.175778 0.0125 MDMin: 88 15:59:07 -3018.175851 0.0112 MDMin: 89 15:59:08 -3018.175803 0.0077 MDMin: 90 15:59:09 -3018.175817 0.0079 MDMin: 91 15:59:10 -3018.175714 0.0111 MDMin: 92 15:59:11 -3018.175847 0.0120 MDMin: 93 15:59:12 -3018.175917 0.0079 MDMin: 94 15:59:13 -3018.175988 0.0069 MDMin: 95 15:59:14 -3018.176002 0.0095 MDMin: 96 15:59:15 -3018.176075 0.0120 MDMin: 97 15:59:15 -3018.176025 0.0088 MDMin: 98 15:59:17 -3018.176094 0.0064 MDMin: 99 15:59:17 -3018.176106 0.0080 MDMin: 100 15:59:18 -3018.176118 0.0111 MDMin: 101 15:59:18 -3018.176068 0.0101 MDMin: 102 15:59:19 -3018.176076 0.0062 MDMin: 103 15:59:19 -3018.176086 0.0068 MDMin: 104 15:59:20 -3018.176038 0.0096 MDMin: 105 15:59:20 -3018.175988 0.0112 MDMin: 106 15:59:21 -3018.175936 0.0065 MDMin: 107 15:59:23 -3018.175825 0.0059 MDMin: 108 15:59:24 -3018.175895 0.0081 MDMin: 109 15:59:25 -3018.175904 0.0112 MDMin: 110 15:59:25 -3018.175971 0.0076 MDMin: 111 15:59:26 -3018.176037 0.0055 MDMin: 112 15:59:27 -3018.176046 0.0067 MDMin: 113 15:59:29 -3018.175876 0.0100 MDMin: 114 15:59:30 -3018.176003 0.0091 MDMin: 115 15:59:30 -3018.176068 0.0053 MDMin: 116 15:59:32 -3018.176254 0.0054 MDMin: 117 15:59:32 -3018.176381 0.0084 MDMin: 118 15:59:34 -3018.176448 0.0102 MDMin: 119 15:59:34 -3018.176513 0.0056 MDMin: 120 15:59:36 -3018.176519 0.0047 MDMin: 121 15:59:37 -3018.176527 0.0069 MDMin: 122 15:59:38 -3018.176534 0.0097 MDMin: 123 15:59:39 -3018.176539 0.0068 MDMin: 124 15:59:40 -3018.176663 0.0043 MDMin: 125 15:59:41 -3018.176670 0.0054 MDMin: 126 15:59:41 -3018.176736 0.0083 MDMin: 127 15:59:42 -3018.176742 0.0083 MDMin: 128 15:59:42 -3018.176806 0.0041 MDMin: 129 15:59:43 -3018.176751 0.0043 MDMin: 130 15:59:44 -3018.176758 0.0067 MDMin: 131 15:59:45 -3018.176823 0.0090 MDMin: 132 15:59:46 -3018.176827 0.0046 MDMin: 133 15:59:47 -3018.176832 0.0037 MDMin: 134 15:59:48 -3018.176897 0.0053 MDMin: 135 15:59:48 -3018.176962 0.0082 MDMin: 136 15:59:49 -3018.176966 0.0059 MDMin: 137 15:59:50 -3018.176970 0.0034 MDMin: 138 15:59:51 -3018.176975 0.0040 MDMin: 139 15:59:52 -3018.176980 0.0066 MDMin: 140 15:59:52 -3018.176985 0.0075 MDMin: 141 15:59:53 -3018.176988 0.0033 MDMin: 142 15:59:53 -3018.176932 0.0031 MDMin: 143 15:59:55 -3018.176818 0.0052 MDMin: 144 15:59:56 -3018.176823 0.0078 MDMin: 145 15:59:57 -3018.176826 0.0042 MDMin: 146 15:59:59 -3018.176829 0.0028 MDMin: 147 16:00:00 -3018.176834 0.0040 MDMin: 148 16:00:01 -3018.176838 0.0065 MDMin: 149 16:00:02 -3018.176604 0.0058 MDMin: 150 16:00:03 -3018.176606 0.0026 MDMin: 151 16:00:04 -3018.176610 0.0029 MDMin: 152 16:00:05 -3018.176555 0.0050 MDMin: 153 16:00:06 -3018.176559 0.0070 MDMin: 154 16:00:07 -3018.176621 0.0029 MDMin: 155 16:00:09 -3018.176683 0.0025 MDMin: 156 16:00:11 -3018.176687 0.0038 MDMin: 157 16:00:12 -3018.176810 0.0063 MDMin: 158 16:00:13 -3018.176813 0.0041 MDMin: 159 16:00:14 -3018.176875 0.0022 MDMin: 160 16:00:16 -3018.176878 0.0027 MDMin: 161 16:00:17 -3018.176882 0.0047 MDMin: 162 16:00:18 -3018.176944 0.0055 MDMin: 163 16:00:18 -3018.176946 0.0020 MDMin: 164 16:00:18 -3018.176949 0.0019 MDMin: 165 16:00:19 -3018.176893 0.0034 MDMin: 166 16:00:20 -3018.176956 0.0055 MDMin: 167 16:00:21 -3018.176958 0.0027 MDMin: 168 16:00:22 -3018.176960 0.0017 MDMin: 169 16:00:22 -3018.176963 0.0025 MDMin: 170 16:00:23 -3018.176966 0.0042 MDMin: 171 16:00:24 -3018.176969 0.0039 MDMin: 172 16:00:25 -3018.176970 0.0014 MDMin: 173 16:00:26 -3018.176973 0.0016 MDMin: 174 16:00:27 -3018.176917 0.0029 MDMin: 175 16:00:28 -3018.176919 0.0044 MDMin: 176 16:00:30 -3018.176981 0.0016 MDMin: 177 16:00:31 -3018.176923 0.0013 MDMin: 178 16:00:32 -3018.176926 0.0020 MDMin: 179 16:00:33 -3018.177048 0.0035 MDMin: 180 16:00:34 -3018.176990 0.0027 MDMin: 181 16:00:35 -3018.176991 0.0012 MDMin: 182 16:00:36 -3018.176994 0.0015 MDMin: 183 16:00:37 -3018.176997 0.0028 MDMin: 184 16:00:38 -3018.176880 0.0040 MDMin: 185 16:00:39 -3018.176864 0.0024 MDMin: 186 16:00:40 -3018.176765 0.0016 MDMin: 187 16:00:41 -3018.176767 0.0017 MDMin: 188 16:00:42 -3018.176889 0.0032 MDMin: 189 16:00:43 -3018.176891 0.0037 MDMin: 190 16:00:44 -3018.176952 0.0013 MDMin: 191 16:00:45 -3018.176954 0.0013 MDMin: 192 16:00:46 -3018.176956 0.0025 MDMin: 193 16:00:47 -3018.176958 0.0043 MDMin: 194 16:00:48 -3018.176960 0.0020 MDMin: 195 16:00:49 -3018.177021 0.0012 MDMin: 196 16:00:50 -3018.177023 0.0018 MDMin: 197 16:00:50 -3018.177025 0.0031 MDMin: 198 16:00:51 -3018.177026 0.0029 MDMin: 199 16:00:52 -3018.177087 0.0009 Optimization terminated successfully. Current function value: 3018.172144 Iterations: 15 Function evaluations: 30 Formation Energy: 1.890591466600199 Migration Energy: 0.8774405269805357 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8737144849978904, 1.8462287541251499] [6, 0.8780472726377866, 1.8628499953842947] [7, 0.8774405269805357, 1.890591466600199] [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: [0.8737144849978904, 0.8780472726377866] Fitting Results: (array([ 0.8839989 , -1.28555238]), 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: [0.8780472726377866, 0.8774405269805357] Fitting Results: (array([0.87640858, 0.35395726]), 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: [0.8737144849978904, 0.8780472726377866, 0.8774405269805357] Fitting Results: (array([ 0.88059618, -0.80966176]), array([2.23462519e-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: [1.8462287541251499, 1.8628499953842947] Fitting Results: (array([ 1.88568137, -4.93157708]), 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: [1.8628499953842947, 1.890591466600199] Fitting Results: (array([ 1.93777381, -16.18354425]), 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: [1.8462287541251499, 1.8628499953842947, 1.890591466600199] Fitting Results: (array([ 1.90903429, -8.19761799]), array([0.00010525]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8764085816107233, 0.004187599299258271] Vacancy Formation Energy: [1.9377738113453593, 0.02873952597307672] 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" 0.8764085816107233 "source-unit" "eV" "source-std-uncert-value" 0.004187599299258271 } "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" 2.507313930965542 "source-unit" "angstrom" } "host-b" { "source-value" 2.507313930965542 "source-unit" "angstrom" } "host-c" { "source-value" 4.078048601512288 "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" [ "Co" ] } } { "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" 1.9377738113453593 "source-unit" "eV" "source-std-uncert-value" 0.02873952597307672 } "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" 2.507313930965542 "source-unit" "angstrom" } "host-b" { "source-value" 2.507313930965542 "source-unit" "angstrom" } "host-c" { "source-value" 4.078048601512288 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.82026328689671 "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" 2.507313930965542 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.507313930965542 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.078048601512288 "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" [ "Co" ] } } ]