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_2004_Co__MO_924630542818_005 hcp [2.507318475513471, 4.078000568977581] 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 15:58:34 -1094.473045 2.5252 MDMin: 1 15:58:34 -1094.897806 1.5540 MDMin: 2 15:58:35 -1095.253004 0.3815 MDMin: 3 15:58:35 -1095.327152 0.3281 MDMin: 4 15:58:35 -1095.356890 0.1706 MDMin: 5 15:58:35 -1095.373671 0.1595 MDMin: 6 15:58:36 -1095.382781 0.0992 MDMin: 7 15:58:36 -1095.388385 0.1018 MDMin: 8 15:58:37 -1095.392043 0.1037 MDMin: 9 15:58:37 -1095.394923 0.1150 MDMin: 10 15:58:37 -1095.396628 0.1366 MDMin: 11 15:58:37 -1095.397572 0.1326 MDMin: 12 15:58:37 -1095.398492 0.1262 MDMin: 13 15:58:38 -1095.399223 0.1167 MDMin: 14 15:58:38 -1095.399806 0.0994 MDMin: 15 15:58:38 -1095.400558 0.0915 MDMin: 16 15:58:39 -1095.400947 0.0901 MDMin: 17 15:58:39 -1095.401458 0.0773 MDMin: 18 15:58:39 -1095.401923 0.0743 MDMin: 19 15:58:40 -1095.402230 0.0648 MDMin: 20 15:58:40 -1095.402437 0.0624 MDMin: 21 15:58:40 -1095.402964 0.0586 MDMin: 22 15:58:40 -1095.403284 0.0520 MDMin: 23 15:58:41 -1095.403579 0.0540 MDMin: 24 15:58:41 -1095.403848 0.0483 MDMin: 25 15:58:41 -1095.404092 0.0482 MDMin: 26 15:58:42 -1095.404317 0.0426 MDMin: 27 15:58:42 -1095.404527 0.0440 MDMin: 28 15:58:42 -1095.404779 0.0397 MDMin: 29 15:58:42 -1095.405014 0.0395 MDMin: 30 15:58:42 -1095.405177 0.0348 MDMin: 31 15:58:43 -1095.405390 0.0361 MDMin: 32 15:58:43 -1095.405592 0.0330 MDMin: 33 15:58:43 -1095.405841 0.0329 MDMin: 34 15:58:43 -1095.405902 0.0290 MDMin: 35 15:58:44 -1095.405957 0.0300 MDMin: 36 15:58:44 -1095.406006 0.0278 MDMin: 37 15:58:44 -1095.405986 0.0279 MDMin: 38 15:58:44 -1095.405960 0.0247 MDMin: 39 15:58:44 -1095.405989 0.0254 MDMin: 40 15:58:45 -1095.406072 0.0238 MDMin: 41 15:58:45 -1095.406150 0.0242 MDMin: 42 15:58:45 -1095.406162 0.0214 MDMin: 43 15:58:45 -1095.406052 0.0218 MDMin: 44 15:58:46 -1095.406058 0.0207 MDMin: 45 15:58:47 -1095.406060 0.0213 MDMin: 46 15:58:47 -1095.406176 0.0189 MDMin: 47 15:58:48 -1095.406171 0.0191 MDMin: 48 15:58:48 -1095.406164 0.0182 MDMin: 49 15:58:48 -1095.406273 0.0190 MDMin: 50 15:58:49 -1095.406319 0.0170 MDMin: 51 15:58:49 -1095.406362 0.0170 MDMin: 52 15:58:50 -1095.406404 0.0162 MDMin: 53 15:58:50 -1095.406385 0.0171 MDMin: 54 15:58:51 -1095.406422 0.0156 MDMin: 55 15:58:51 -1095.406338 0.0153 MDMin: 56 15:58:52 -1095.406253 0.0146 MDMin: 57 15:58:53 -1095.406286 0.0156 MDMin: 58 15:58:53 -1095.406317 0.0145 MDMin: 59 15:58:54 -1095.406405 0.0141 MDMin: 60 15:58:54 -1095.406552 0.0132 MDMin: 61 15:58:55 -1095.406580 0.0142 MDMin: 62 15:58:56 -1095.406665 0.0136 MDMin: 63 15:58:57 -1095.406688 0.0132 MDMin: 64 15:58:57 -1095.406711 0.0121 MDMin: 65 15:58:58 -1095.406734 0.0131 MDMin: 66 15:58:58 -1095.406696 0.0128 MDMin: 67 15:58:59 -1095.406715 0.0125 MDMin: 68 15:58:59 -1095.406734 0.0113 MDMin: 69 15:58:59 -1095.406753 0.0121 MDMin: 70 15:59:00 -1095.406771 0.0121 MDMin: 71 15:59:00 -1095.406847 0.0119 MDMin: 72 15:59:01 -1095.406981 0.0106 MDMin: 73 15:59:01 -1095.406997 0.0112 MDMin: 74 15:59:01 -1095.407012 0.0113 MDMin: 75 15:59:01 -1095.407086 0.0114 MDMin: 76 15:59:02 -1095.407099 0.0100 MDMin: 77 15:59:03 -1095.407112 0.0102 MDMin: 78 15:59:03 -1095.407184 0.0105 MDMin: 79 15:59:03 -1095.407256 0.0108 MDMin: 80 15:59:03 -1095.407267 0.0095 MDMin: 81 15:59:04 -1095.407277 0.0093 MDMin: 82 15:59:05 -1095.407169 0.0095 MDMin: 83 15:59:06 -1095.407239 0.0101 MDMin: 84 15:59:07 -1095.407248 0.0090 MDMin: 85 15:59:07 -1095.407376 0.0085 MDMin: 86 15:59:08 -1095.407386 0.0085 MDMin: 87 15:59:09 -1095.407395 0.0093 MDMin: 88 15:59:11 -1095.407403 0.0085 MDMin: 89 15:59:11 -1095.407410 0.0078 MDMin: 90 15:59:12 -1095.407537 0.0076 MDMin: 91 15:59:13 -1095.407545 0.0085 MDMin: 92 15:59:14 -1095.407552 0.0080 MDMin: 93 15:59:14 -1095.407618 0.0072 MDMin: 94 15:59:15 -1095.407565 0.0068 MDMin: 95 15:59:16 -1095.407572 0.0076 MDMin: 96 15:59:17 -1095.407518 0.0075 MDMin: 97 15:59:17 -1095.407465 0.0067 MDMin: 98 15:59:18 -1095.407470 0.0060 MDMin: 99 15:59:19 -1095.407416 0.0067 MDMin: 100 15:59:20 -1095.407482 0.0069 MDMin: 101 15:59:21 -1095.407487 0.0063 MDMin: 102 15:59:21 -1095.407491 0.0054 MDMin: 103 15:59:22 -1095.407556 0.0058 MDMin: 104 15:59:23 -1095.407561 0.0062 MDMin: 105 15:59:24 -1095.407565 0.0059 MDMin: 106 15:59:25 -1095.407570 0.0048 MDMin: 107 15:59:26 -1095.407514 0.0050 MDMin: 108 15:59:27 -1095.407578 0.0054 MDMin: 109 15:59:28 -1095.407582 0.0055 MDMin: 110 15:59:29 -1095.407586 0.0044 MDMin: 111 15:59:30 -1095.407530 0.0043 MDMin: 112 15:59:31 -1095.407534 0.0047 MDMin: 113 15:59:32 -1095.407538 0.0050 MDMin: 114 15:59:34 -1095.407601 0.0041 MDMin: 115 15:59:34 -1095.407604 0.0038 MDMin: 116 15:59:37 -1095.407608 0.0040 MDMin: 117 15:59:39 -1095.407611 0.0046 MDMin: 118 15:59:40 -1095.407614 0.0039 MDMin: 119 15:59:42 -1095.407676 0.0033 MDMin: 120 15:59:42 -1095.407620 0.0034 MDMin: 121 15:59:44 -1095.407564 0.0041 MDMin: 122 15:59:45 -1095.407567 0.0038 MDMin: 123 15:59:47 -1095.407569 0.0030 MDMin: 124 15:59:48 -1095.407572 0.0029 MDMin: 125 15:59:48 -1095.407575 0.0036 MDMin: 126 15:59:49 -1095.407577 0.0036 MDMin: 127 15:59:50 -1095.407580 0.0028 MDMin: 128 15:59:52 -1095.407582 0.0025 MDMin: 129 15:59:53 -1095.407585 0.0031 MDMin: 130 15:59:54 -1095.407587 0.0034 MDMin: 131 15:59:55 -1095.407470 0.0028 MDMin: 132 15:59:57 -1095.407413 0.0022 MDMin: 133 15:59:59 -1095.407416 0.0027 MDMin: 134 15:59:59 -1095.407418 0.0031 MDMin: 135 16:00:00 -1095.407420 0.0028 MDMin: 136 16:00:01 -1095.407482 0.0020 MDMin: 137 16:00:03 -1095.407424 0.0023 MDMin: 138 16:00:03 -1095.407427 0.0028 MDMin: 139 16:00:04 -1095.407429 0.0028 MDMin: 140 16:00:06 -1095.407430 0.0019 MDMin: 141 16:00:07 -1095.407432 0.0019 MDMin: 142 16:00:08 -1095.407435 0.0024 MDMin: 143 16:00:09 -1095.407437 0.0027 MDMin: 144 16:00:10 -1095.407438 0.0019 MDMin: 145 16:00:11 -1095.407440 0.0017 MDMin: 146 16:00:12 -1095.407442 0.0020 MDMin: 147 16:00:13 -1095.407444 0.0025 MDMin: 148 16:00:15 -1095.407446 0.0019 MDMin: 149 16:00:16 -1095.407447 0.0015 MDMin: 150 16:00:18 -1095.407449 0.0016 MDMin: 151 16:00:18 -1095.407451 0.0022 MDMin: 152 16:00:19 -1095.407453 0.0019 MDMin: 153 16:00:19 -1095.407454 0.0013 MDMin: 154 16:00:20 -1095.407456 0.0013 MDMin: 155 16:00:20 -1095.407458 0.0018 MDMin: 156 16:00:21 -1095.407459 0.0019 MDMin: 157 16:00:22 -1095.407461 0.0012 MDMin: 158 16:00:23 -1095.407462 0.0010 MDMin: 159 16:00:24 -1095.407464 0.0015 MDMin: 160 16:00:26 -1095.407466 0.0018 MDMin: 161 16:00:26 -1095.407467 0.0012 MDMin: 162 16:00:27 -1095.407468 0.0009 Optimization terminated successfully. Current function value: 1095.402651 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8468757011521575 Migration Energy: 0.873128500065377 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:00:31 -1897.092913 2.5378 MDMin: 1 16:00:33 -1897.521377 1.5580 MDMin: 2 16:00:34 -1897.877435 0.3820 MDMin: 3 16:00:35 -1897.950239 0.3263 MDMin: 4 16:00:36 -1897.980413 0.1662 MDMin: 5 16:00:37 -1897.994235 0.1532 MDMin: 6 16:00:38 -1898.002715 0.0939 MDMin: 7 16:00:39 -1898.008760 0.0997 MDMin: 8 16:00:41 -1898.013035 0.1046 MDMin: 9 16:00:42 -1898.016408 0.1321 MDMin: 10 16:00:44 -1898.017911 0.1538 MDMin: 11 16:00:44 -1898.019008 0.1380 MDMin: 12 16:00:45 -1898.019524 0.1126 MDMin: 13 16:00:45 -1898.020732 0.1130 MDMin: 14 16:00:47 -1898.021669 0.1157 MDMin: 15 16:00:48 -1898.022638 0.0943 MDMin: 16 16:00:50 -1898.023073 0.0826 MDMin: 17 16:00:51 -1898.023514 0.0799 MDMin: 18 16:00:52 -1898.023903 0.0856 MDMin: 19 16:00:54 -1898.024783 0.0690 MDMin: 20 16:00:54 -1898.025086 0.0556 MDMin: 21 16:00:55 -1898.025519 0.0614 MDMin: 22 16:00:57 -1898.025864 0.0642 MDMin: 23 16:00:59 -1898.026070 0.0579 MDMin: 24 16:01:00 -1898.026182 0.0438 MDMin: 25 16:01:01 -1898.026370 0.0486 MDMin: 26 16:01:03 -1898.026666 0.0529 MDMin: 27 16:01:03 -1898.026902 0.0488 MDMin: 28 16:01:06 -1898.027047 0.0351 MDMin: 29 16:01:07 -1898.027028 0.0380 MDMin: 30 16:01:08 -1898.027663 0.0431 MDMin: 31 16:01:09 -1898.027840 0.0420 MDMin: 32 16:01:11 -1898.027986 0.0284 MDMin: 33 16:01:12 -1898.027965 0.0295 MDMin: 34 16:01:14 -1898.027952 0.0348 MDMin: 35 16:01:15 -1898.027910 0.0369 MDMin: 36 16:01:17 -1898.027898 0.0237 MDMin: 37 16:01:18 -1898.027893 0.0231 MDMin: 38 16:01:20 -1898.028138 0.0279 MDMin: 39 16:01:21 -1898.028248 0.0328 MDMin: 40 16:01:22 -1898.028269 0.0209 MDMin: 41 16:01:24 -1898.028352 0.0185 MDMin: 42 16:01:25 -1898.028449 0.0222 MDMin: 43 16:01:26 -1898.028598 0.0289 MDMin: 44 16:01:27 -1898.028661 0.0199 MDMin: 45 16:01:28 -1898.029020 0.0154 MDMin: 46 16:01:30 -1898.028915 0.0174 MDMin: 47 16:01:31 -1898.029109 0.0248 MDMin: 48 16:01:33 -1898.029045 0.0204 MDMin: 49 16:01:34 -1898.029209 0.0132 MDMin: 50 16:01:34 -1898.029027 0.0135 MDMin: 51 16:01:36 -1898.028971 0.0206 MDMin: 52 16:01:37 -1898.028962 0.0214 MDMin: 53 16:01:38 -1898.029056 0.0120 MDMin: 54 16:01:40 -1898.029099 0.0107 MDMin: 55 16:01:41 -1898.029032 0.0167 MDMin: 56 16:01:42 -1898.029435 0.0214 MDMin: 57 16:01:44 -1898.029464 0.0123 MDMin: 58 16:01:45 -1898.029199 0.0090 MDMin: 59 16:01:47 -1898.028944 0.0132 MDMin: 60 16:01:48 -1898.028986 0.0192 MDMin: 61 16:01:49 -1898.028954 0.0146 MDMin: 62 16:01:51 -1898.028918 0.0079 MDMin: 63 16:01:51 -1898.028951 0.0099 MDMin: 64 16:01:52 -1898.029048 0.0157 MDMin: 65 16:01:53 -1898.029076 0.0176 MDMin: 66 16:01:55 -1898.028915 0.0072 MDMin: 67 16:01:56 -1898.028702 0.0075 MDMin: 68 16:01:57 -1898.028735 0.0123 MDMin: 69 16:01:58 -1898.028823 0.0189 MDMin: 70 16:02:00 -1898.028899 0.0083 MDMin: 71 16:02:01 -1898.028917 0.0066 MDMin: 72 16:02:03 -1898.029062 0.0094 MDMin: 73 16:02:04 -1898.029029 0.0164 MDMin: 74 16:02:05 -1898.029105 0.0119 MDMin: 75 16:02:07 -1898.029297 0.0057 MDMin: 76 16:02:08 -1898.029317 0.0065 MDMin: 77 16:02:09 -1898.029341 0.0123 MDMin: 78 16:02:11 -1898.029420 0.0161 MDMin: 79 16:02:12 -1898.029489 0.0051 MDMin: 80 16:02:13 -1898.029445 0.0047 MDMin: 81 16:02:15 -1898.029585 0.0090 MDMin: 82 16:02:17 -1898.029664 0.0161 MDMin: 83 16:02:18 -1898.029734 0.0078 MDMin: 84 16:02:20 -1898.029744 0.0042 MDMin: 85 16:02:21 -1898.029819 0.0062 MDMin: 86 16:02:22 -1898.030016 0.0116 MDMin: 87 16:02:23 -1898.029969 0.0128 MDMin: 88 16:02:24 -1898.030095 0.0030 MDMin: 89 16:02:25 -1898.030107 0.0035 MDMin: 90 16:02:25 -1898.030183 0.0070 MDMin: 91 16:02:26 -1898.030318 0.0151 MDMin: 92 16:02:27 -1898.030206 0.0057 MDMin: 93 16:02:28 -1898.030213 0.0032 MDMin: 94 16:02:30 -1898.030344 0.0045 MDMin: 95 16:02:32 -1898.030299 0.0098 MDMin: 96 16:02:33 -1898.030308 0.0115 MDMin: 97 16:02:34 -1898.030313 0.0017 MDMin: 98 16:02:36 -1898.030262 0.0019 MDMin: 99 16:02:36 -1898.030216 0.0045 MDMin: 100 16:02:37 -1898.030231 0.0123 MDMin: 101 16:02:39 -1898.030237 0.0088 MDMin: 102 16:02:40 -1898.030181 0.0009 Optimization terminated successfully. Current function value: 1898.025387 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8624296312284514 Migration Energy: 0.8787068935500884 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:02:45 -3017.235578 2.5397 MDMin: 1 16:02:46 -3017.665077 1.5577 MDMin: 2 16:02:47 -3018.021537 0.3828 MDMin: 3 16:02:48 -3018.094810 0.3255 MDMin: 4 16:02:49 -3018.125485 0.1651 MDMin: 5 16:02:50 -3018.140766 0.1550 MDMin: 6 16:02:52 -3018.150285 0.0936 MDMin: 7 16:02:53 -3018.155193 0.0982 MDMin: 8 16:02:55 -3018.159295 0.0996 MDMin: 9 16:02:57 -3018.161948 0.1126 MDMin: 10 16:02:58 -3018.164145 0.1393 MDMin: 11 16:02:59 -3018.166215 0.1347 MDMin: 12 16:03:00 -3018.167251 0.1179 MDMin: 13 16:03:01 -3018.167867 0.1132 MDMin: 14 16:03:02 -3018.168295 0.1083 MDMin: 15 16:03:04 -3018.169274 0.0969 MDMin: 16 16:03:05 -3018.170483 0.0880 MDMin: 17 16:03:06 -3018.170902 0.0805 MDMin: 18 16:03:08 -3018.171464 0.0831 MDMin: 19 16:03:09 -3018.172015 0.0711 MDMin: 20 16:03:10 -3018.172280 0.0621 MDMin: 21 16:03:11 -3018.172952 0.0624 MDMin: 22 16:03:12 -3018.172951 0.0624 MDMin: 23 16:03:13 -3018.173493 0.0617 MDMin: 24 16:03:14 -3018.173936 0.0506 MDMin: 25 16:03:14 -3018.174374 0.0514 MDMin: 26 16:03:15 -3018.174922 0.0521 MDMin: 27 16:03:16 -3018.175016 0.0522 MDMin: 28 16:03:17 -3018.175017 0.0423 MDMin: 29 16:03:18 -3018.175013 0.0420 MDMin: 30 16:03:18 -3018.174711 0.0433 MDMin: 31 16:03:20 -3018.174502 0.0447 MDMin: 32 16:03:21 -3018.174680 0.0360 MDMin: 33 16:03:22 -3018.174795 0.0345 MDMin: 34 16:03:22 -3018.175210 0.0359 MDMin: 35 16:03:23 -3018.175193 0.0386 MDMin: 36 16:03:24 -3018.175388 0.0312 MDMin: 37 16:03:25 -3018.175162 0.0287 MDMin: 38 16:03:28 -3018.175000 0.0298 MDMin: 39 16:03:29 -3018.175365 0.0336 MDMin: 40 16:03:30 -3018.175293 0.0279 MDMin: 41 16:03:32 -3018.175273 0.0244 MDMin: 42 16:03:33 -3018.175438 0.0248 MDMin: 43 16:03:34 -3018.175421 0.0291 MDMin: 44 16:03:35 -3018.175507 0.0256 MDMin: 45 16:03:37 -3018.175702 0.0212 MDMin: 46 16:03:39 -3018.175783 0.0207 MDMin: 47 16:03:40 -3018.175627 0.0252 MDMin: 48 16:03:42 -3018.175816 0.0239 MDMin: 49 16:03:43 -3018.175935 0.0190 MDMin: 50 16:03:43 -3018.175878 0.0174 MDMin: 51 16:03:45 -3018.175944 0.0216 MDMin: 52 16:03:46 -3018.176003 0.0224 MDMin: 53 16:03:47 -3018.176050 0.0176 MDMin: 54 16:03:48 -3018.176039 0.0149 MDMin: 55 16:03:49 -3018.176211 0.0182 MDMin: 56 16:03:50 -3018.175964 0.0205 MDMin: 57 16:03:50 -3018.176063 0.0170 MDMin: 58 16:03:51 -3018.176280 0.0130 MDMin: 59 16:03:53 -3018.176264 0.0152 MDMin: 60 16:03:54 -3018.176426 0.0183 MDMin: 61 16:03:55 -3018.176581 0.0170 MDMin: 62 16:03:56 -3018.176611 0.0118 MDMin: 63 16:03:58 -3018.176408 0.0126 MDMin: 64 16:03:59 -3018.176504 0.0159 MDMin: 65 16:04:01 -3018.176477 0.0169 MDMin: 66 16:04:02 -3018.176621 0.0112 MDMin: 67 16:04:03 -3018.176708 0.0108 MDMin: 68 16:04:05 -3018.176978 0.0135 MDMin: 69 16:04:07 -3018.177126 0.0164 MDMin: 70 16:04:08 -3018.177088 0.0114 MDMin: 71 16:04:09 -3018.177230 0.0096 MDMin: 72 16:04:10 -3018.176840 0.0113 MDMin: 73 16:04:11 -3018.176926 0.0151 MDMin: 74 16:04:13 -3018.176708 0.0124 MDMin: 75 16:04:14 -3018.176786 0.0089 MDMin: 76 16:04:15 -3018.176748 0.0094 MDMin: 77 16:04:16 -3018.176593 0.0133 MDMin: 78 16:04:17 -3018.176375 0.0133 MDMin: 79 16:04:18 -3018.176152 0.0086 MDMin: 80 16:04:19 -3018.176051 0.0079 MDMin: 81 16:04:20 -3018.176013 0.0112 MDMin: 82 16:04:21 -3018.175973 0.0134 MDMin: 83 16:04:22 -3018.175748 0.0089 MDMin: 84 16:04:24 -3018.175763 0.0069 MDMin: 85 16:04:25 -3018.175721 0.0092 MDMin: 86 16:04:27 -3018.175620 0.0122 MDMin: 87 16:04:28 -3018.175574 0.0098 MDMin: 88 16:04:29 -3018.175526 0.0062 MDMin: 89 16:04:31 -3018.175601 0.0073 MDMin: 90 16:04:32 -3018.175558 0.0103 MDMin: 91 16:04:34 -3018.175572 0.0108 MDMin: 92 16:04:34 -3018.175641 0.0059 MDMin: 93 16:04:35 -3018.175713 0.0058 MDMin: 94 16:04:37 -3018.175907 0.0083 MDMin: 95 16:04:39 -3018.175861 0.0108 MDMin: 96 16:04:40 -3018.175870 0.0062 MDMin: 97 16:04:42 -3018.175761 0.0050 MDMin: 98 16:04:43 -3018.175774 0.0064 MDMin: 99 16:04:44 -3018.175727 0.0095 MDMin: 100 16:04:46 -3018.175736 0.0071 MDMin: 101 16:04:46 -3018.175804 0.0044 MDMin: 102 16:04:48 -3018.175815 0.0050 MDMin: 103 16:04:50 -3018.175767 0.0081 MDMin: 104 16:04:52 -3018.175717 0.0088 MDMin: 105 16:04:52 -3018.175724 0.0046 MDMin: 106 16:04:53 -3018.175673 0.0044 MDMin: 107 16:04:54 -3018.175565 0.0072 MDMin: 108 16:04:55 -3018.175575 0.0100 MDMin: 109 16:04:56 -3018.175641 0.0058 MDMin: 110 16:04:58 -3018.175648 0.0043 MDMin: 111 16:04:59 -3018.175657 0.0062 MDMin: 112 16:05:00 -3018.175786 0.0095 MDMin: 113 16:05:01 -3018.175793 0.0079 MDMin: 114 16:05:03 -3018.175858 0.0042 MDMin: 115 16:05:04 -3018.175866 0.0050 MDMin: 116 16:05:05 -3018.176113 0.0082 MDMin: 117 16:05:07 -3018.176180 0.0100 MDMin: 118 16:05:08 -3018.176185 0.0044 MDMin: 119 16:05:09 -3018.176251 0.0042 MDMin: 120 16:05:10 -3018.176200 0.0067 MDMin: 121 16:05:12 -3018.176207 0.0104 MDMin: 122 16:05:13 -3018.176272 0.0057 MDMin: 123 16:05:15 -3018.176336 0.0040 MDMin: 124 16:05:15 -3018.176403 0.0053 MDMin: 125 16:05:16 -3018.176410 0.0089 MDMin: 126 16:05:17 -3018.176415 0.0079 MDMin: 127 16:05:18 -3018.176479 0.0036 MDMin: 128 16:05:19 -3018.176484 0.0039 MDMin: 129 16:05:20 -3018.176492 0.0070 MDMin: 130 16:05:21 -3018.176498 0.0097 MDMin: 131 16:05:22 -3018.176501 0.0039 MDMin: 132 16:05:23 -3018.176506 0.0033 MDMin: 133 16:05:24 -3018.176572 0.0055 MDMin: 134 16:05:25 -3018.176637 0.0091 MDMin: 135 16:05:26 -3018.176700 0.0057 MDMin: 136 16:05:27 -3018.176704 0.0030 MDMin: 137 16:05:28 -3018.176709 0.0040 MDMin: 138 16:05:29 -3018.176715 0.0070 MDMin: 139 16:05:29 -3018.176720 0.0081 MDMin: 140 16:05:30 -3018.176663 0.0026 MDMin: 141 16:05:31 -3018.176607 0.0028 MDMin: 142 16:05:32 -3018.176554 0.0050 MDMin: 143 16:05:33 -3018.176559 0.0088 MDMin: 144 16:05:33 -3018.176562 0.0037 MDMin: 145 16:05:34 -3018.176565 0.0025 MDMin: 146 16:05:35 -3018.176569 0.0036 MDMin: 147 16:05:36 -3018.176515 0.0067 MDMin: 148 16:05:37 -3018.176459 0.0061 MDMin: 149 16:05:38 -3018.176342 0.0021 MDMin: 150 16:05:38 -3018.176405 0.0023 MDMin: 151 16:05:39 -3018.176351 0.0045 MDMin: 152 16:05:40 -3018.176415 0.0076 MDMin: 153 16:05:42 -3018.176417 0.0029 MDMin: 154 16:05:43 -3018.176479 0.0021 MDMin: 155 16:05:44 -3018.176543 0.0034 MDMin: 156 16:05:44 -3018.176666 0.0062 MDMin: 157 16:05:45 -3018.176729 0.0050 MDMin: 158 16:05:47 -3018.176731 0.0017 MDMin: 159 16:05:47 -3018.176734 0.0021 MDMin: 160 16:05:49 -3018.176798 0.0041 MDMin: 161 16:05:50 -3018.176861 0.0067 MDMin: 162 16:05:51 -3018.176863 0.0021 MDMin: 163 16:05:53 -3018.176865 0.0018 MDMin: 164 16:05:54 -3018.176809 0.0030 MDMin: 165 16:05:55 -3018.176932 0.0056 MDMin: 166 16:05:56 -3018.176934 0.0039 MDMin: 167 16:05:58 -3018.176936 0.0015 MDMin: 168 16:05:59 -3018.176939 0.0018 MDMin: 169 16:06:00 -3018.176943 0.0037 MDMin: 170 16:06:02 -3018.176946 0.0056 MDMin: 171 16:06:02 -3018.176888 0.0016 MDMin: 172 16:06:04 -3018.176890 0.0014 MDMin: 173 16:06:05 -3018.176893 0.0026 MDMin: 174 16:06:06 -3018.176897 0.0050 MDMin: 175 16:06:07 -3018.176898 0.0030 MDMin: 176 16:06:09 -3018.176900 0.0012 MDMin: 177 16:06:10 -3018.176962 0.0016 MDMin: 178 16:06:11 -3018.176965 0.0032 MDMin: 179 16:06:13 -3018.177027 0.0047 MDMin: 180 16:06:14 -3018.176969 0.0012 MDMin: 181 16:06:15 -3018.176852 0.0012 MDMin: 182 16:06:16 -3018.176914 0.0022 MDMin: 183 16:06:17 -3018.176917 0.0044 MDMin: 184 16:06:17 -3018.176978 0.0024 MDMin: 185 16:06:18 -3018.176979 0.0011 MDMin: 186 16:06:19 -3018.176982 0.0014 MDMin: 187 16:06:20 -3018.176984 0.0028 MDMin: 188 16:06:21 -3018.176987 0.0040 MDMin: 189 16:06:22 -3018.176988 0.0011 MDMin: 190 16:06:23 -3018.176990 0.0010 MDMin: 191 16:06:25 -3018.176933 0.0020 MDMin: 192 16:06:27 -3018.176935 0.0038 MDMin: 193 16:06:28 -3018.176936 0.0021 MDMin: 194 16:06:29 -3018.176938 0.0009 Optimization terminated successfully. Current function value: 3018.172053 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8912525686841946 Migration Energy: 0.8765290946130335 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.873128500065377, 1.8468757011521575] [6, 0.8787068935500884, 1.8624296312284514] [7, 0.8765290946130335, 1.8912525686841946] [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: [0.873128500065377, 0.8787068935500884] Fitting Results: (array([ 0.88636952, -1.65512774]), 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: [0.8787068935500884, 0.8765290946130335] Fitting Results: (array([0.87282512, 1.27046274]), 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: [0.873128500065377, 0.8787068935500884, 0.8765290946130335] Fitting Results: (array([ 0.8802976 , -0.80593417]), array([7.11547356e-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: [1.8468757011521575, 1.8624296312284514] Fitting Results: (array([ 1.88379492, -4.61490233]), 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: [1.8624296312284514, 1.8912525686841946] Fitting Results: (array([ 1.94027426, -16.81443929]), 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: [1.8468757011521575, 1.8624296312284514, 1.8912525686841946] Fitting Results: (array([ 1.90911447, -8.15598864]), array([0.00012373]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8728251216177277, 0.0074724785591837595] Vacancy Formation Energy: [1.940274257585302, 0.031159787802567562] 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" 0.8728251216177277 "source-unit" "eV" "source-std-uncert-value" 0.0074724785591837595 } "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" 2.507318475513471 "source-unit" "angstrom" } "host-b" { "source-value" 2.5073184755134705 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000568977581 "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" 1.940274257585302 "source-unit" "eV" "source-std-uncert-value" 0.031159787802567562 } "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" 2.507318475513471 "source-unit" "angstrom" } "host-b" { "source-value" 2.5073184755134705 "source-unit" "angstrom" } "host-c" { "source-value" 4.078000568977581 "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" -8.820262290082333 "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" 2.507318475513471 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5073184755134705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.078000568977581 "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" ] } } ]