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: Au EAM_Dynamo_Ackland_Tichy_Au__MO_104891429740_004 fcc [4.07800008357] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 18:41:06 -963.388253 2.2451 MDMin: 1 18:41:07 -963.741085 1.6025 MDMin: 2 18:41:07 -964.141704 0.3475 MDMin: 3 18:41:07 -964.251766 0.1847 MDMin: 4 18:41:07 -964.284241 0.2433 MDMin: 5 18:41:08 -964.295826 0.0984 MDMin: 6 18:41:08 -964.305321 0.0809 MDMin: 7 18:41:08 -964.313773 0.0856 MDMin: 8 18:41:08 -964.319550 0.1625 MDMin: 9 18:41:09 -964.321875 0.1051 MDMin: 10 18:41:09 -964.323874 0.0498 MDMin: 11 18:41:09 -964.326153 0.0541 MDMin: 12 18:41:09 -964.328517 0.0765 MDMin: 13 18:41:10 -964.330392 0.0842 MDMin: 14 18:41:10 -964.331380 0.0492 MDMin: 15 18:41:10 -964.332435 0.0328 MDMin: 16 18:41:10 -964.333743 0.0409 MDMin: 17 18:41:11 -964.335058 0.0628 MDMin: 18 18:41:11 -964.336105 0.0772 MDMin: 19 18:41:11 -964.336739 0.0331 MDMin: 20 18:41:11 -964.337440 0.0257 MDMin: 21 18:41:12 -964.338342 0.0323 MDMin: 22 18:41:12 -964.339234 0.0564 MDMin: 23 18:41:12 -964.339962 0.0690 MDMin: 24 18:41:12 -964.340342 0.0255 MDMin: 25 18:41:12 -964.340756 0.0170 MDMin: 26 18:41:13 -964.341319 0.0226 MDMin: 27 18:41:13 -964.341883 0.0393 MDMin: 28 18:41:13 -964.342391 0.0670 MDMin: 29 18:41:13 -964.342623 0.0225 MDMin: 30 18:41:14 -964.342846 0.0131 MDMin: 31 18:41:14 -964.343161 0.0142 MDMin: 32 18:41:14 -964.343484 0.0257 MDMin: 33 18:41:14 -964.343814 0.0461 MDMin: 34 18:41:15 -964.343969 0.0299 MDMin: 35 18:41:15 -964.344072 0.0073 MDMin: 36 18:41:15 -964.344217 0.0083 MDMin: 37 18:41:16 -964.344394 0.0089 MDMin: 38 18:41:16 -964.344600 0.0193 MDMin: 39 18:41:16 -964.344731 0.0332 MDMin: 40 18:41:17 -964.344789 0.0063 MDMin: 41 18:41:17 -964.344878 0.0067 MDMin: 42 18:41:17 -964.344980 0.0064 MDMin: 43 18:41:17 -964.345112 0.0077 MDMin: 44 18:41:18 -964.345208 0.0157 MDMin: 45 18:41:18 -964.345291 0.0123 MDMin: 46 18:41:18 -964.345318 0.0048 MDMin: 47 18:41:18 -964.345363 0.0056 MDMin: 48 18:41:19 -964.345411 0.0052 MDMin: 49 18:41:19 -964.345478 0.0056 MDMin: 50 18:41:19 -964.345531 0.0095 MDMin: 51 18:41:19 -964.345571 0.0095 MDMin: 52 18:41:19 -964.345585 0.0046 MDMin: 53 18:41:20 -964.345605 0.0045 MDMin: 54 18:41:20 -964.345635 0.0047 MDMin: 55 18:41:20 -964.345668 0.0059 MDMin: 56 18:41:20 -964.345694 0.0089 MDMin: 57 18:41:21 -964.345722 0.0061 MDMin: 58 18:41:21 -964.345733 0.0033 MDMin: 59 18:41:21 -964.345746 0.0044 MDMin: 60 18:41:21 -964.345761 0.0039 MDMin: 61 18:41:22 -964.345782 0.0034 MDMin: 62 18:41:22 -964.345795 0.0053 MDMin: 63 18:41:22 -964.345803 0.0029 MDMin: 64 18:41:22 -964.345812 0.0041 MDMin: 65 18:41:23 -964.345818 0.0034 MDMin: 66 18:41:23 -964.345831 0.0024 MDMin: 67 18:41:23 -964.345842 0.0041 MDMin: 68 18:41:23 -964.345848 0.0043 MDMin: 69 18:41:23 -964.345852 0.0024 MDMin: 70 18:41:24 -964.345858 0.0019 MDMin: 71 18:41:24 -964.345866 0.0018 MDMin: 72 18:41:24 -964.345873 0.0044 MDMin: 73 18:41:25 -964.345880 0.0037 MDMin: 74 18:41:25 -964.345883 0.0023 MDMin: 75 18:41:25 -964.345888 0.0018 MDMin: 76 18:41:25 -964.345894 0.0013 MDMin: 77 18:41:26 -964.345900 0.0012 MDMin: 78 18:41:26 -964.345907 0.0034 MDMin: 79 18:41:26 -964.345909 0.0025 MDMin: 80 18:41:27 -964.345910 0.0011 MDMin: 81 18:41:27 -964.345912 0.0012 MDMin: 82 18:41:27 -964.345915 0.0010 Optimization terminated successfully. Current function value: 964.340551 Iterations: 15 Function evaluations: 30 Formation Energy: 0.963016710722 Migration Energy: 0.90298325354 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 18:41:32 -1887.913090 2.2499 MDMin: 1 18:41:32 -1888.267272 1.6039 MDMin: 2 18:41:33 -1888.667935 0.3465 MDMin: 3 18:41:33 -1888.777543 0.1900 MDMin: 4 18:41:34 -1888.810122 0.2417 MDMin: 5 18:41:34 -1888.822428 0.0980 MDMin: 6 18:41:35 -1888.831978 0.0855 MDMin: 7 18:41:35 -1888.840380 0.0943 MDMin: 8 18:41:35 -1888.845857 0.1733 MDMin: 9 18:41:36 -1888.847901 0.0894 MDMin: 10 18:41:36 -1888.849971 0.0490 MDMin: 11 18:41:36 -1888.852267 0.0601 MDMin: 12 18:41:37 -1888.854480 0.0840 MDMin: 13 18:41:37 -1888.856029 0.0729 MDMin: 14 18:41:38 -1888.856939 0.0407 MDMin: 15 18:41:38 -1888.858023 0.0312 MDMin: 16 18:41:38 -1888.859377 0.0439 MDMin: 17 18:41:39 -1888.860653 0.0695 MDMin: 18 18:41:39 -1888.861577 0.0699 MDMin: 19 18:41:39 -1888.862208 0.0280 MDMin: 20 18:41:40 -1888.862951 0.0242 MDMin: 21 18:41:40 -1888.863940 0.0334 MDMin: 22 18:41:41 -1888.864933 0.0618 MDMin: 23 18:41:41 -1888.865694 0.0736 MDMin: 24 18:41:42 -1888.866101 0.0232 MDMin: 25 18:41:42 -1888.866581 0.0160 MDMin: 26 18:41:42 -1888.867250 0.0223 MDMin: 27 18:41:43 -1888.867955 0.0405 MDMin: 28 18:41:43 -1888.868621 0.0767 MDMin: 29 18:41:44 -1888.868939 0.0337 MDMin: 30 18:41:44 -1888.869214 0.0149 MDMin: 31 18:41:44 -1888.869597 0.0137 MDMin: 32 18:41:45 -1888.870042 0.0226 MDMin: 33 18:41:45 -1888.870539 0.0424 MDMin: 34 18:41:46 -1888.870862 0.0570 MDMin: 35 18:41:46 -1888.871024 0.0076 MDMin: 36 18:41:46 -1888.871251 0.0081 MDMin: 37 18:41:47 -1888.871528 0.0076 MDMin: 38 18:41:47 -1888.871873 0.0203 MDMin: 39 18:41:48 -1888.872126 0.0496 MDMin: 40 18:41:48 -1888.872214 0.0066 MDMin: 41 18:41:49 -1888.872362 0.0058 MDMin: 42 18:41:49 -1888.872544 0.0070 MDMin: 43 18:41:50 -1888.872772 0.0150 MDMin: 44 18:41:50 -1888.872978 0.0410 MDMin: 45 18:41:51 -1888.873059 0.0164 MDMin: 46 18:41:51 -1888.873124 0.0056 MDMin: 47 18:41:52 -1888.873224 0.0058 MDMin: 48 18:41:52 -1888.873358 0.0058 MDMin: 49 18:41:52 -1888.873511 0.0124 MDMin: 50 18:41:53 -1888.873651 0.0259 MDMin: 51 18:41:53 -1888.873727 0.0124 MDMin: 52 18:41:53 -1888.873776 0.0052 MDMin: 53 18:41:54 -1888.873845 0.0050 MDMin: 54 18:41:54 -1888.873936 0.0052 MDMin: 55 18:41:55 -1888.874030 0.0111 MDMin: 56 18:41:55 -1888.874108 0.0178 MDMin: 57 18:41:56 -1888.874137 0.0035 MDMin: 58 18:41:56 -1888.874180 0.0051 MDMin: 59 18:41:57 -1888.874238 0.0045 MDMin: 60 18:41:57 -1888.874316 0.0051 MDMin: 61 18:41:57 -1888.874378 0.0116 MDMin: 62 18:41:58 -1888.874432 0.0163 MDMin: 63 18:41:58 -1888.874448 0.0059 MDMin: 64 18:41:59 -1888.874478 0.0041 MDMin: 65 18:41:59 -1888.874512 0.0041 MDMin: 66 18:41:59 -1888.874550 0.0058 MDMin: 67 18:42:00 -1888.874580 0.0069 MDMin: 68 18:42:00 -1888.874604 0.0053 MDMin: 69 18:42:01 -1888.874626 0.0041 MDMin: 70 18:42:01 -1888.874650 0.0049 MDMin: 71 18:42:01 -1888.874673 0.0082 MDMin: 72 18:42:02 -1888.874693 0.0100 MDMin: 73 18:42:02 -1888.874708 0.0051 MDMin: 74 18:42:03 -1888.874724 0.0037 MDMin: 75 18:42:03 -1888.874744 0.0044 MDMin: 76 18:42:03 -1888.874764 0.0068 MDMin: 77 18:42:04 -1888.874781 0.0086 MDMin: 78 18:42:04 -1888.874794 0.0044 MDMin: 79 18:42:05 -1888.874807 0.0034 MDMin: 80 18:42:05 -1888.874822 0.0036 MDMin: 81 18:42:06 -1888.874839 0.0066 MDMin: 82 18:42:06 -1888.874854 0.0098 MDMin: 83 18:42:06 -1888.874863 0.0082 MDMin: 84 18:42:07 -1888.874871 0.0052 MDMin: 85 18:42:07 -1888.874880 0.0055 MDMin: 86 18:42:08 -1888.874890 0.0085 MDMin: 87 18:42:08 -1888.874900 0.0127 MDMin: 88 18:42:09 -1888.874906 0.0082 MDMin: 89 18:42:10 -1888.874911 0.0046 MDMin: 90 18:42:10 -1888.874918 0.0049 MDMin: 91 18:42:11 -1888.874926 0.0078 MDMin: 92 18:42:11 -1888.874933 0.0117 MDMin: 93 18:42:12 -1888.874937 0.0068 MDMin: 94 18:42:12 -1888.874942 0.0039 MDMin: 95 18:42:12 -1888.874947 0.0043 MDMin: 96 18:42:13 -1888.874953 0.0071 MDMin: 97 18:42:13 -1888.874959 0.0105 MDMin: 98 18:42:13 -1888.874962 0.0055 MDMin: 99 18:42:14 -1888.874966 0.0033 MDMin: 100 18:42:14 -1888.874970 0.0039 MDMin: 101 18:42:14 -1888.874975 0.0065 MDMin: 102 18:42:15 -1888.874980 0.0093 MDMin: 103 18:42:15 -1888.874982 0.0043 MDMin: 104 18:42:15 -1888.874985 0.0029 MDMin: 105 18:42:16 -1888.874989 0.0036 MDMin: 106 18:42:16 -1888.874993 0.0061 MDMin: 107 18:42:16 -1888.874996 0.0082 MDMin: 108 18:42:17 -1888.874998 0.0031 MDMin: 109 18:42:17 -1888.875001 0.0024 MDMin: 110 18:42:18 -1888.875004 0.0032 MDMin: 111 18:42:18 -1888.875007 0.0058 MDMin: 112 18:42:18 -1888.875010 0.0073 MDMin: 113 18:42:19 -1888.875011 0.0019 MDMin: 114 18:42:19 -1888.875013 0.0017 MDMin: 115 18:42:19 -1888.875016 0.0025 MDMin: 116 18:42:20 -1888.875019 0.0052 MDMin: 117 18:42:20 -1888.875022 0.0075 MDMin: 118 18:42:21 -1888.875023 0.0010 MDMin: 119 18:42:21 -1888.875024 0.0010 MDMin: 120 18:42:21 -1888.875027 0.0010 MDMin: 121 18:42:22 -1888.875030 0.0015 MDMin: 122 18:42:22 -1888.875034 0.0048 MDMin: 123 18:42:23 -1888.875036 0.0104 MDMin: 124 18:42:23 -1888.875036 0.0057 MDMin: 125 18:42:23 -1888.875037 0.0033 MDMin: 126 18:42:24 -1888.875038 0.0010 MDMin: 127 18:42:24 -1888.875040 0.0010 MDMin: 128 18:42:25 -1888.875041 0.0016 MDMin: 129 18:42:25 -1888.875044 0.0037 MDMin: 130 18:42:25 -1888.875045 0.0055 MDMin: 131 18:42:26 -1888.875046 0.0010 MDMin: 132 18:42:26 -1888.875047 0.0010 Optimization terminated successfully. Current function value: 1888.869642 Iterations: 15 Function evaluations: 30 Formation Energy: 0.961862743358 Migration Energy: 0.902098638493 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 18:42:32 -3267.125008 2.2514 MDMin: 1 18:42:33 -3267.479606 1.6043 MDMin: 2 18:42:34 -3267.880250 0.3463 MDMin: 3 18:42:34 -3267.989606 0.1915 MDMin: 4 18:42:35 -3268.022061 0.2412 MDMin: 5 18:42:36 -3268.034545 0.0979 MDMin: 6 18:42:37 -3268.044141 0.0857 MDMin: 7 18:42:37 -3268.052607 0.0947 MDMin: 8 18:42:38 -3268.058154 0.1747 MDMin: 9 18:42:39 -3268.060213 0.0900 MDMin: 10 18:42:40 -3268.062290 0.0491 MDMin: 11 18:42:41 -3268.064581 0.0604 MDMin: 12 18:42:42 -3268.066788 0.0843 MDMin: 13 18:42:42 -3268.068308 0.0724 MDMin: 14 18:42:43 -3268.069189 0.0398 MDMin: 15 18:42:44 -3268.070257 0.0304 MDMin: 16 18:42:45 -3268.071575 0.0435 MDMin: 17 18:42:46 -3268.072814 0.0696 MDMin: 18 18:42:47 -3268.073684 0.0677 MDMin: 19 18:42:48 -3268.074274 0.0263 MDMin: 20 18:42:48 -3268.074987 0.0227 MDMin: 21 18:42:49 -3268.075931 0.0321 MDMin: 22 18:42:50 -3268.076861 0.0605 MDMin: 23 18:42:51 -3268.077598 0.0729 MDMin: 24 18:42:52 -3268.077974 0.0207 MDMin: 25 18:42:52 -3268.078439 0.0145 MDMin: 26 18:42:53 -3268.079052 0.0204 MDMin: 27 18:42:54 -3268.079774 0.0380 MDMin: 28 18:42:55 -3268.080389 0.0754 MDMin: 29 18:42:55 -3268.080714 0.0354 MDMin: 30 18:42:56 -3268.080981 0.0128 MDMin: 31 18:42:57 -3268.081329 0.0111 MDMin: 32 18:42:58 -3268.081767 0.0181 MDMin: 33 18:42:59 -3268.082241 0.0341 MDMin: 34 18:42:59 -3268.082540 0.0403 MDMin: 35 18:43:00 -3268.082668 0.0074 MDMin: 36 18:43:01 -3268.082888 0.0079 MDMin: 37 18:43:02 -3268.083185 0.0075 MDMin: 38 18:43:02 -3268.083563 0.0104 MDMin: 39 18:43:03 -3268.083946 0.0305 MDMin: 40 18:43:04 -3268.084220 0.0470 MDMin: 41 18:43:04 -3268.084297 0.0190 MDMin: 42 18:43:05 -3268.084454 0.0122 MDMin: 43 18:43:06 -3268.084614 0.0108 MDMin: 44 18:43:06 -3268.084803 0.0162 MDMin: 45 18:43:07 -3268.084959 0.0202 MDMin: 46 18:43:08 -3268.085079 0.0141 MDMin: 47 18:43:09 -3268.085183 0.0102 MDMin: 48 18:43:09 -3268.085303 0.0111 MDMin: 49 18:43:10 -3268.085442 0.0158 MDMin: 50 18:43:11 -3268.085569 0.0208 MDMin: 51 18:43:11 -3268.085667 0.0161 MDMin: 52 18:43:12 -3268.085751 0.0102 MDMin: 53 18:43:13 -3268.085853 0.0100 MDMin: 54 18:43:14 -3268.085967 0.0132 MDMin: 55 18:43:15 -3268.086080 0.0178 MDMin: 56 18:43:15 -3268.086167 0.0151 MDMin: 57 18:43:16 -3268.086235 0.0087 MDMin: 58 18:43:16 -3268.086318 0.0076 MDMin: 59 18:43:17 -3268.086409 0.0102 MDMin: 60 18:43:17 -3268.086509 0.0144 MDMin: 61 18:43:18 -3268.086580 0.0144 MDMin: 62 18:43:18 -3268.086638 0.0076 MDMin: 63 18:43:19 -3268.086700 0.0063 MDMin: 64 18:43:20 -3268.086772 0.0080 MDMin: 65 18:43:20 -3268.086854 0.0123 MDMin: 66 18:43:21 -3268.086914 0.0141 MDMin: 67 18:43:21 -3268.086958 0.0074 MDMin: 68 18:43:22 -3268.087006 0.0057 MDMin: 69 18:43:23 -3268.087061 0.0071 MDMin: 70 18:43:23 -3268.087128 0.0111 MDMin: 71 18:43:24 -3268.087181 0.0142 MDMin: 72 18:43:24 -3268.087216 0.0078 MDMin: 73 18:43:25 -3268.087254 0.0050 MDMin: 74 18:43:25 -3268.087299 0.0058 MDMin: 75 18:43:26 -3268.087349 0.0088 MDMin: 76 18:43:27 -3268.087400 0.0126 MDMin: 77 18:43:27 -3268.087433 0.0087 MDMin: 78 18:43:28 -3268.087461 0.0049 MDMin: 79 18:43:28 -3268.087493 0.0048 MDMin: 80 18:43:29 -3268.087536 0.0070 MDMin: 81 18:43:30 -3268.087578 0.0111 MDMin: 82 18:43:30 -3268.087607 0.0112 MDMin: 83 18:43:31 -3268.087628 0.0051 MDMin: 84 18:43:32 -3268.087654 0.0044 MDMin: 85 18:43:33 -3268.087687 0.0064 MDMin: 86 18:43:33 -3268.087718 0.0117 MDMin: 87 18:43:34 -3268.087746 0.0146 MDMin: 88 18:43:35 -3268.087762 0.0061 MDMin: 89 18:43:36 -3268.087781 0.0057 MDMin: 90 18:43:37 -3268.087805 0.0083 MDMin: 91 18:43:37 -3268.087831 0.0156 MDMin: 92 18:43:38 -3268.087850 0.0179 MDMin: 93 18:43:39 -3268.087861 0.0056 MDMin: 94 18:43:40 -3268.087876 0.0047 MDMin: 95 18:43:41 -3268.087897 0.0071 MDMin: 96 18:43:41 -3268.087920 0.0143 MDMin: 97 18:43:42 -3268.087937 0.0201 MDMin: 98 18:43:43 -3268.087945 0.0038 MDMin: 99 18:43:43 -3268.087957 0.0032 MDMin: 100 18:43:44 -3268.087975 0.0052 MDMin: 101 18:43:44 -3268.087995 0.0119 MDMin: 102 18:43:45 -3268.088012 0.0220 MDMin: 103 18:43:46 -3268.088018 0.0021 MDMin: 104 18:43:47 -3268.088028 0.0019 MDMin: 105 18:43:47 -3268.088042 0.0029 MDMin: 106 18:43:48 -3268.088060 0.0070 MDMin: 107 18:43:49 -3268.088078 0.0198 MDMin: 108 18:43:49 -3268.088085 0.0113 MDMin: 109 18:43:50 -3268.088089 0.0015 MDMin: 110 18:43:51 -3268.088097 0.0015 MDMin: 111 18:43:51 -3268.088109 0.0015 MDMin: 112 18:43:52 -3268.088123 0.0025 MDMin: 113 18:43:52 -3268.088140 0.0083 MDMin: 114 18:43:53 -3268.088154 0.0257 MDMin: 115 18:43:53 -3268.088156 0.0078 MDMin: 116 18:43:54 -3268.088162 0.0082 MDMin: 117 18:43:55 -3268.088168 0.0065 MDMin: 118 18:43:55 -3268.088173 0.0055 MDMin: 119 18:43:56 -3268.088179 0.0061 MDMin: 120 18:43:56 -3268.088185 0.0074 MDMin: 121 18:43:57 -3268.088190 0.0075 MDMin: 122 18:43:58 -3268.088195 0.0057 MDMin: 123 18:43:58 -3268.088199 0.0050 MDMin: 124 18:43:59 -3268.088205 0.0057 MDMin: 125 18:43:59 -3268.088210 0.0070 MDMin: 126 18:44:00 -3268.088214 0.0067 MDMin: 127 18:44:01 -3268.088218 0.0049 MDMin: 128 18:44:02 -3268.088222 0.0045 MDMin: 129 18:44:03 -3268.088226 0.0054 MDMin: 130 18:44:03 -3268.088231 0.0067 MDMin: 131 18:44:04 -3268.088234 0.0060 MDMin: 132 18:44:05 -3268.088238 0.0043 MDMin: 133 18:44:05 -3268.088241 0.0041 MDMin: 134 18:44:06 -3268.088245 0.0051 MDMin: 135 18:44:06 -3268.088249 0.0063 MDMin: 136 18:44:07 -3268.088252 0.0053 MDMin: 137 18:44:07 -3268.088255 0.0037 MDMin: 138 18:44:08 -3268.088258 0.0037 MDMin: 139 18:44:09 -3268.088261 0.0048 MDMin: 140 18:44:09 -3268.088264 0.0059 MDMin: 141 18:44:10 -3268.088267 0.0046 MDMin: 142 18:44:10 -3268.088269 0.0033 MDMin: 143 18:44:11 -3268.088272 0.0034 MDMin: 144 18:44:12 -3268.088275 0.0046 MDMin: 145 18:44:12 -3268.088278 0.0055 MDMin: 146 18:44:13 -3268.088280 0.0040 MDMin: 147 18:44:14 -3268.088282 0.0029 MDMin: 148 18:44:14 -3268.088284 0.0032 MDMin: 149 18:44:15 -3268.088287 0.0044 MDMin: 150 18:44:16 -3268.088289 0.0051 MDMin: 151 18:44:16 -3268.088291 0.0034 MDMin: 152 18:44:17 -3268.088293 0.0026 MDMin: 153 18:44:18 -3268.088295 0.0030 MDMin: 154 18:44:18 -3268.088297 0.0042 MDMin: 155 18:44:19 -3268.088299 0.0047 MDMin: 156 18:44:20 -3268.088301 0.0028 MDMin: 157 18:44:20 -3268.088302 0.0023 MDMin: 158 18:44:21 -3268.088304 0.0028 MDMin: 159 18:44:21 -3268.088306 0.0041 MDMin: 160 18:44:22 -3268.088308 0.0043 MDMin: 161 18:44:22 -3268.088309 0.0024 MDMin: 162 18:44:23 -3268.088311 0.0020 MDMin: 163 18:44:23 -3268.088312 0.0026 MDMin: 164 18:44:24 -3268.088314 0.0039 MDMin: 165 18:44:24 -3268.088316 0.0039 MDMin: 166 18:44:25 -3268.088317 0.0020 MDMin: 167 18:44:25 -3268.088318 0.0017 MDMin: 168 18:44:26 -3268.088320 0.0024 MDMin: 169 18:44:27 -3268.088321 0.0038 MDMin: 170 18:44:27 -3268.088322 0.0036 MDMin: 171 18:44:28 -3268.088323 0.0016 MDMin: 172 18:44:29 -3268.088325 0.0015 MDMin: 173 18:44:29 -3268.088326 0.0021 MDMin: 174 18:44:30 -3268.088328 0.0036 MDMin: 175 18:44:31 -3268.088329 0.0034 MDMin: 176 18:44:31 -3268.088329 0.0012 MDMin: 177 18:44:32 -3268.088330 0.0011 MDMin: 178 18:44:32 -3268.088332 0.0017 MDMin: 179 18:44:33 -3268.088333 0.0033 MDMin: 180 18:44:34 -3268.088334 0.0038 MDMin: 181 18:44:34 -3268.088335 0.0007 Optimization terminated successfully. Current function value: 3268.082894 Iterations: 15 Function evaluations: 30 Formation Energy: 0.961394653935 Migration Energy: 0.901802806913 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.902983253540242, 0.9630167107218313] [5, 0.9020986384930438, 0.9618627433576421] [6, 0.9018028069131105, 0.9613946539352582] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.902983253540242, 0.9020986384930438] Fitting Results: (array([0.90117052, 0.11601509]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9020986384930438, 0.9018028069131105] Fitting Results: (array([0.90139644, 0.08777421]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.902983253540242, 0.9020986384930438, 0.9018028069131105] Fitting Results: (array([0.90126988, 0.10883349]), array([2.7664873e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9630167107218313, 0.9618627433576421] Fitting Results: (array([0.96065202, 0.15133998]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9618627433576421, 0.9613946539352582] Fitting Results: (array([0.96075167, 0.13888367]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9630167107218313, 0.9618627433576421, 0.9613946539352582] Fitting Results: (array([0.96069585, 0.14817237]), array([5.3820877e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9013964448527628, 0.0001311154790556626] Vacancy Formation Energy: [0.9607516739594564, 6.085291817927907e-05] FIRE Uncertainty: 2.42251999225e-05 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.9013964448527628 "source-unit" "eV" "source-std-uncert-value" 0.0001311154790556626 } "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" [ "fcc" ] } "host-a" { "source-value" 4.07800008357 "source-unit" "angstrom" } "host-b" { "source-value" 4.07800008357 "source-unit" "angstrom" } "host-c" { "source-value" 4.07800008357 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } } { "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" 0.9607516739594564 "source-unit" "eV" "source-std-uncert-value" 6.085291817927907e-05 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "fcc" ] } "host-a" { "source-value" 4.07800008357 "source-unit" "angstrom" } "host-b" { "source-value" 4.07800008357 "source-unit" "angstrom" } "host-c" { "source-value" 4.07800008357 "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" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.156181188225919 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.07800008357 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.07800008357 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.07800008357 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Au" ] } } ]