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: Cu EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 fcc [3.614728152751923] 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 11:45:35 -896.168543 1.8431 MDMin: 1 11:45:36 -896.406715 1.3084 MDMin: 2 11:45:37 -896.693595 0.3220 MDMin: 3 11:45:38 -896.783384 0.1082 MDMin: 4 11:45:39 -896.803997 0.1495 MDMin: 5 11:45:39 -896.812428 0.0600 MDMin: 6 11:45:40 -896.817800 0.0517 MDMin: 7 11:45:42 -896.822961 0.0498 MDMin: 8 11:45:42 -896.826888 0.0763 MDMin: 9 11:45:43 -896.828955 0.0512 MDMin: 10 11:45:45 -896.830174 0.0286 MDMin: 11 11:45:46 -896.831823 0.0298 MDMin: 12 11:45:47 -896.833356 0.0397 MDMin: 13 11:45:47 -896.834589 0.0532 MDMin: 14 11:45:49 -896.835208 0.0245 MDMin: 15 11:45:50 -896.836037 0.0188 MDMin: 16 11:45:50 -896.836811 0.0232 MDMin: 17 11:45:51 -896.837607 0.0363 MDMin: 18 11:45:52 -896.838310 0.0368 MDMin: 19 11:45:53 -896.838624 0.0145 MDMin: 20 11:45:54 -896.839047 0.0143 MDMin: 21 11:45:55 -896.839576 0.0188 MDMin: 22 11:45:57 -896.840112 0.0292 MDMin: 23 11:45:58 -896.840398 0.0259 MDMin: 24 11:45:58 -896.840568 0.0117 MDMin: 25 11:45:59 -896.840834 0.0105 MDMin: 26 11:46:00 -896.841185 0.0106 MDMin: 27 11:46:01 -896.841589 0.0139 MDMin: 28 11:46:02 -896.841866 0.0250 MDMin: 29 11:46:03 -896.841933 0.0093 MDMin: 30 11:46:04 -896.842090 0.0081 MDMin: 31 11:46:05 -896.842264 0.0097 MDMin: 32 11:46:06 -896.842410 0.0115 MDMin: 33 11:46:06 -896.842501 0.0085 MDMin: 34 11:46:08 -896.842582 0.0063 MDMin: 35 11:46:08 -896.842678 0.0068 MDMin: 36 11:46:09 -896.842787 0.0069 MDMin: 37 11:46:10 -896.842885 0.0100 MDMin: 38 11:46:11 -896.842935 0.0055 MDMin: 39 11:46:11 -896.842982 0.0054 MDMin: 40 11:46:13 -896.843045 0.0046 MDMin: 41 11:46:14 -896.843111 0.0057 MDMin: 42 11:46:15 -896.843172 0.0074 MDMin: 43 11:46:16 -896.843202 0.0045 MDMin: 44 11:46:17 -896.843231 0.0038 MDMin: 45 11:46:18 -896.843268 0.0039 MDMin: 46 11:46:19 -896.843313 0.0039 MDMin: 47 11:46:20 -896.843348 0.0051 MDMin: 48 11:46:21 -896.843366 0.0032 MDMin: 49 11:46:22 -896.843383 0.0031 MDMin: 50 11:46:23 -896.843406 0.0029 MDMin: 51 11:46:25 -896.843434 0.0033 MDMin: 52 11:46:26 -896.843454 0.0052 MDMin: 53 11:46:27 -896.843463 0.0024 MDMin: 54 11:46:28 -896.843475 0.0023 MDMin: 55 11:46:29 -896.843490 0.0022 MDMin: 56 11:46:31 -896.843509 0.0030 MDMin: 57 11:46:32 -896.843521 0.0037 MDMin: 58 11:46:33 -896.843526 0.0018 MDMin: 59 11:46:34 -896.843535 0.0019 MDMin: 60 11:46:35 -896.843545 0.0022 MDMin: 61 11:46:36 -896.843559 0.0023 MDMin: 62 11:46:38 -896.843571 0.0039 MDMin: 63 11:46:40 -896.843579 0.0037 MDMin: 64 11:46:41 -896.843582 0.0017 MDMin: 65 11:46:41 -896.843587 0.0013 MDMin: 66 11:46:42 -896.843593 0.0012 MDMin: 67 11:46:42 -896.843598 0.0016 MDMin: 68 11:46:43 -896.843603 0.0020 MDMin: 69 11:46:44 -896.843606 0.0011 MDMin: 70 11:46:45 -896.843610 0.0010 MDMin: 71 11:46:46 -896.843614 0.0016 MDMin: 72 11:46:46 -896.843617 0.0018 MDMin: 73 11:46:47 -896.843620 0.0011 MDMin: 74 11:46:48 -896.843623 0.0010 Optimization terminated successfully. Current function value: 896.839945 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2751311980708806 Migration Energy: 0.6496786601029498 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:46:53 -1756.160582 1.8487 MDMin: 1 11:46:54 -1756.400033 1.3114 MDMin: 2 11:46:55 -1756.687874 0.3220 MDMin: 3 11:46:56 -1756.777637 0.1080 MDMin: 4 11:46:57 -1756.798382 0.1487 MDMin: 5 11:46:59 -1756.806720 0.0603 MDMin: 6 11:47:00 -1756.811999 0.0519 MDMin: 7 11:47:01 -1756.816915 0.0505 MDMin: 8 11:47:02 -1756.820635 0.0760 MDMin: 9 11:47:03 -1756.822184 0.0422 MDMin: 10 11:47:04 -1756.823350 0.0282 MDMin: 11 11:47:05 -1756.824881 0.0304 MDMin: 12 11:47:06 -1756.826211 0.0414 MDMin: 13 11:47:07 -1756.827191 0.0478 MDMin: 14 11:47:08 -1756.827732 0.0209 MDMin: 15 11:47:09 -1756.828555 0.0179 MDMin: 16 11:47:11 -1756.829315 0.0239 MDMin: 17 11:47:12 -1756.830065 0.0381 MDMin: 18 11:47:13 -1756.830710 0.0329 MDMin: 19 11:47:14 -1756.831033 0.0152 MDMin: 20 11:47:15 -1756.831475 0.0132 MDMin: 21 11:47:17 -1756.832019 0.0215 MDMin: 22 11:47:18 -1756.832567 0.0324 MDMin: 23 11:47:19 -1756.832876 0.0275 MDMin: 24 11:47:21 -1756.833085 0.0114 MDMin: 25 11:47:22 -1756.833395 0.0099 MDMin: 26 11:47:24 -1756.833791 0.0110 MDMin: 27 11:47:26 -1756.834230 0.0216 MDMin: 28 11:47:27 -1756.834502 0.0248 MDMin: 29 11:47:29 -1756.834614 0.0089 MDMin: 30 11:47:30 -1756.834819 0.0082 MDMin: 31 11:47:31 -1756.835103 0.0082 MDMin: 32 11:47:32 -1756.835452 0.0079 MDMin: 33 11:47:33 -1756.835795 0.0205 MDMin: 34 11:47:34 -1756.835964 0.0274 MDMin: 35 11:47:35 -1756.835994 0.0163 MDMin: 36 11:47:35 -1756.836090 0.0075 MDMin: 37 11:47:36 -1756.836196 0.0060 MDMin: 38 11:47:36 -1756.836330 0.0069 MDMin: 39 11:47:36 -1756.836468 0.0107 MDMin: 40 11:47:37 -1756.836578 0.0120 MDMin: 41 11:47:37 -1756.836641 0.0052 MDMin: 42 11:47:37 -1756.836719 0.0057 MDMin: 43 11:47:37 -1756.836815 0.0048 MDMin: 44 11:47:38 -1756.836926 0.0072 MDMin: 45 11:47:38 -1756.837005 0.0084 MDMin: 46 11:47:39 -1756.837043 0.0048 MDMin: 47 11:47:40 -1756.837099 0.0044 MDMin: 48 11:47:40 -1756.837169 0.0044 MDMin: 49 11:47:42 -1756.837254 0.0089 MDMin: 50 11:47:42 -1756.837312 0.0117 MDMin: 51 11:47:44 -1756.837333 0.0039 MDMin: 52 11:47:44 -1756.837373 0.0037 MDMin: 53 11:47:46 -1756.837426 0.0037 MDMin: 54 11:47:46 -1756.837494 0.0033 MDMin: 55 11:47:47 -1756.837561 0.0048 MDMin: 56 11:47:49 -1756.837601 0.0087 MDMin: 57 11:47:50 -1756.837609 0.0045 MDMin: 58 11:47:51 -1756.837630 0.0031 MDMin: 59 11:47:52 -1756.837652 0.0028 MDMin: 60 11:47:54 -1756.837677 0.0028 MDMin: 61 11:47:55 -1756.837706 0.0045 MDMin: 62 11:47:56 -1756.837728 0.0045 MDMin: 63 11:47:57 -1756.837741 0.0025 MDMin: 64 11:47:58 -1756.837756 0.0024 MDMin: 65 11:48:00 -1756.837776 0.0026 MDMin: 66 11:48:00 -1756.837796 0.0039 MDMin: 67 11:48:01 -1756.837809 0.0043 MDMin: 68 11:48:03 -1756.837818 0.0021 MDMin: 69 11:48:04 -1756.837831 0.0021 MDMin: 70 11:48:05 -1756.837846 0.0020 MDMin: 71 11:48:06 -1756.837862 0.0038 MDMin: 72 11:48:08 -1756.837874 0.0040 MDMin: 73 11:48:10 -1756.837880 0.0018 MDMin: 74 11:48:11 -1756.837889 0.0017 MDMin: 75 11:48:12 -1756.837902 0.0017 MDMin: 76 11:48:13 -1756.837915 0.0025 MDMin: 77 11:48:14 -1756.837929 0.0038 MDMin: 78 11:48:15 -1756.837934 0.0015 MDMin: 79 11:48:16 -1756.837940 0.0015 MDMin: 80 11:48:17 -1756.837948 0.0014 MDMin: 81 11:48:18 -1756.837958 0.0016 MDMin: 82 11:48:19 -1756.837966 0.0022 MDMin: 83 11:48:21 -1756.837971 0.0014 MDMin: 84 11:48:22 -1756.837975 0.0012 MDMin: 85 11:48:23 -1756.837981 0.0013 MDMin: 86 11:48:24 -1756.837987 0.0011 MDMin: 87 11:48:25 -1756.837994 0.0016 MDMin: 88 11:48:26 -1756.837997 0.0012 MDMin: 89 11:48:28 -1756.838000 0.0011 MDMin: 90 11:48:29 -1756.838004 0.0010 Optimization terminated successfully. Current function value: 1756.834315 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2747034546273426 Migration Energy: 0.6502462880971507 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:48:32 -3039.104612 1.8461 MDMin: 1 11:48:34 -3039.343494 1.3098 MDMin: 2 11:48:36 -3039.630726 0.3214 MDMin: 3 11:48:37 -3039.720275 0.1077 MDMin: 4 11:48:38 -3039.740973 0.1485 MDMin: 5 11:48:40 -3039.749284 0.0602 MDMin: 6 11:48:40 -3039.754569 0.0518 MDMin: 7 11:48:41 -3039.759491 0.0504 MDMin: 8 11:48:42 -3039.763199 0.0762 MDMin: 9 11:48:43 -3039.764723 0.0419 MDMin: 10 11:48:44 -3039.765860 0.0280 MDMin: 11 11:48:45 -3039.767349 0.0304 MDMin: 12 11:48:47 -3039.768615 0.0412 MDMin: 13 11:48:47 -3039.769519 0.0464 MDMin: 14 11:48:49 -3039.770016 0.0197 MDMin: 15 11:48:50 -3039.770786 0.0170 MDMin: 16 11:48:50 -3039.771515 0.0233 MDMin: 17 11:48:51 -3039.772197 0.0378 MDMin: 18 11:48:53 -3039.772783 0.0304 MDMin: 19 11:48:54 -3039.773073 0.0138 MDMin: 20 11:48:56 -3039.773472 0.0124 MDMin: 21 11:48:57 -3039.773970 0.0201 MDMin: 22 11:48:58 -3039.774471 0.0309 MDMin: 23 11:48:59 -3039.774747 0.0263 MDMin: 24 11:49:01 -3039.774930 0.0104 MDMin: 25 11:49:02 -3039.775208 0.0091 MDMin: 26 11:49:03 -3039.775572 0.0099 MDMin: 27 11:49:04 -3039.775988 0.0189 MDMin: 28 11:49:05 -3039.776268 0.0263 MDMin: 29 11:49:06 -3039.776370 0.0080 MDMin: 30 11:49:07 -3039.776560 0.0073 MDMin: 31 11:49:09 -3039.776834 0.0075 MDMin: 32 11:49:11 -3039.777155 0.0099 MDMin: 33 11:49:12 -3039.777466 0.0246 MDMin: 34 11:49:13 -3039.777580 0.0134 MDMin: 35 11:49:14 -3039.777646 0.0060 MDMin: 36 11:49:15 -3039.777773 0.0059 MDMin: 37 11:49:17 -3039.777945 0.0056 MDMin: 38 11:49:18 -3039.778168 0.0057 MDMin: 39 11:49:18 -3039.778403 0.0134 MDMin: 40 11:49:19 -3039.778555 0.0256 MDMin: 41 11:49:20 -3039.778579 0.0134 MDMin: 42 11:49:21 -3039.778651 0.0083 MDMin: 43 11:49:22 -3039.778713 0.0050 MDMin: 44 11:49:23 -3039.778799 0.0044 MDMin: 45 11:49:24 -3039.778907 0.0063 MDMin: 46 11:49:24 -3039.779008 0.0107 MDMin: 47 11:49:25 -3039.779072 0.0079 MDMin: 48 11:49:26 -3039.779117 0.0038 MDMin: 49 11:49:27 -3039.779180 0.0041 MDMin: 50 11:49:28 -3039.779260 0.0045 MDMin: 51 11:49:30 -3039.779350 0.0077 MDMin: 52 11:49:31 -3039.779409 0.0102 MDMin: 53 11:49:32 -3039.779436 0.0035 MDMin: 54 11:49:33 -3039.779483 0.0033 MDMin: 55 11:49:34 -3039.779546 0.0034 MDMin: 56 11:49:34 -3039.779626 0.0045 MDMin: 57 11:49:35 -3039.779699 0.0105 MDMin: 58 11:49:36 -3039.779728 0.0050 MDMin: 59 11:49:37 -3039.779749 0.0030 MDMin: 60 11:49:38 -3039.779782 0.0028 MDMin: 61 11:49:39 -3039.779831 0.0028 MDMin: 62 11:49:40 -3039.779889 0.0027 MDMin: 63 11:49:41 -3039.779946 0.0066 MDMin: 64 11:49:42 -3039.779971 0.0046 MDMin: 65 11:49:42 -3039.779982 0.0024 MDMin: 66 11:49:43 -3039.780005 0.0025 MDMin: 67 11:49:44 -3039.780038 0.0023 MDMin: 68 11:49:45 -3039.780267 0.0025 MDMin: 69 11:49:46 -3039.780304 0.0051 MDMin: 70 11:49:47 -3039.780320 0.0024 MDMin: 71 11:49:48 -3039.780333 0.0021 MDMin: 72 11:49:48 -3039.780353 0.0021 MDMin: 73 11:49:50 -3039.780378 0.0021 MDMin: 74 11:49:51 -3039.780407 0.0021 MDMin: 75 11:49:52 -3039.780427 0.0026 MDMin: 76 11:49:53 -3039.780435 0.0018 MDMin: 77 11:49:54 -3039.780449 0.0018 MDMin: 78 11:49:55 -3039.780467 0.0021 MDMin: 79 11:49:56 -3039.780491 0.0021 MDMin: 80 11:49:57 -3039.780513 0.0050 MDMin: 81 11:49:58 -3039.780523 0.0036 MDMin: 82 11:49:58 -3039.780528 0.0016 MDMin: 83 11:49:59 -3039.780537 0.0015 MDMin: 84 11:50:00 -3039.780551 0.0015 MDMin: 85 11:50:01 -3039.780567 0.0020 MDMin: 86 11:50:02 -3039.780582 0.0048 MDMin: 87 11:50:03 -3039.780588 0.0021 MDMin: 88 11:50:03 -3039.780593 0.0013 MDMin: 89 11:50:03 -3039.780601 0.0014 MDMin: 90 11:50:03 -3039.780612 0.0013 MDMin: 91 11:50:04 -3039.780624 0.0025 MDMin: 92 11:50:05 -3039.780632 0.0035 MDMin: 93 11:50:06 -3039.780635 0.0012 MDMin: 94 11:50:07 -3039.780641 0.0012 MDMin: 95 11:50:07 -3039.780650 0.0011 MDMin: 96 11:50:08 -3039.780659 0.0015 MDMin: 97 11:50:09 -3039.780668 0.0034 MDMin: 98 11:50:10 -3039.780671 0.0012 MDMin: 99 11:50:11 -3039.780675 0.0010 MDMin: 100 11:50:11 -3039.780680 0.0015 MDMin: 101 11:50:12 -3039.780687 0.0021 MDMin: 102 11:50:13 -3039.780694 0.0015 MDMin: 103 11:50:14 -3039.780698 0.0012 MDMin: 104 11:50:14 -3039.780700 0.0010 Optimization terminated successfully. Current function value: 3039.776934 Iterations: 15 Function evaluations: 30 Formation Energy: 1.274534546792438 Migration Energy: 0.6504268019530173 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6496786601029498, 1.2751311980708806] [5, 0.6502462880971507, 1.2747034546273426] [6, 0.6504268019530173, 1.274534546792438] [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: [0.6496786601029498, 0.6502462880971507] Fitting Results: (array([ 0.65084183, -0.07444302]), 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: [0.6502462880971507, 0.6504268019530173] Fitting Results: (array([ 0.65067476, -0.05355906]), 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: [0.6496786601029498, 0.6502462880971507, 0.6504268019530173] Fitting Results: (array([ 0.65076835, -0.06913227]), array([1.51285679e-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: [1.2751311980708806, 1.2747034546273426] Fitting Results: (array([1.27425467, 0.0560975 ]), 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: [1.2747034546273426, 1.274534546792438] Fitting Results: (array([1.27430253, 0.05011551]), 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: [1.2751311980708806, 1.2747034546273426, 1.274534546792438] Fitting Results: (array([1.27427572, 0.05457629]), array([1.24126184e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6506747605462408, 9.359171258616072e-05] Vacancy Formation Energy: [1.2743025305357012, 2.6808356279106604e-05] 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" 0.6506747605462408 "source-unit" "eV" "source-std-uncert-value" 9.359171258616072e-05 } "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" 3.614728152751923 "source-unit" "angstrom" } "host-b" { "source-value" 3.614728152751923 "source-unit" "angstrom" } "host-c" { "source-value" 3.614728152751923 "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" [ "Cu" ] } } { "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" 1.2743025305357012 "source-unit" "eV" "source-std-uncert-value" 2.6808356279106604e-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" 3.614728152751923 "source-unit" "angstrom" } "host-b" { "source-value" 3.614728152751923 "source-unit" "angstrom" } "host-c" { "source-value" 3.614728152751923 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.098270662085154 "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" 3.614728152751923 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.614728152751923 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.614728152751923 "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" [ "Cu" ] } } ]