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: Al EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005 fcc [4.031036108732224] 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 16:31:34 -854.606457 1.6744 MDMin: 1 16:31:35 -854.811631 1.3254 MDMin: 2 16:31:36 -855.139770 0.5464 MDMin: 3 16:31:37 -855.264953 0.1769 MDMin: 4 16:31:37 -855.297288 0.1281 MDMin: 5 16:31:38 -855.316080 0.0981 MDMin: 6 16:31:39 -855.328345 0.0734 MDMin: 7 16:31:39 -855.333570 0.0852 MDMin: 8 16:31:40 -855.337867 0.0481 MDMin: 9 16:31:40 -855.339569 0.0458 MDMin: 10 16:31:41 -855.341232 0.0437 MDMin: 11 16:31:41 -855.342651 0.0706 MDMin: 12 16:31:42 -855.343463 0.0600 MDMin: 13 16:31:43 -855.343956 0.0264 MDMin: 14 16:31:44 -855.344559 0.0238 MDMin: 15 16:31:46 -855.345268 0.0211 MDMin: 16 16:31:46 -855.346001 0.0230 MDMin: 17 16:31:48 -855.346583 0.0427 MDMin: 18 16:31:49 -855.346803 0.0156 MDMin: 19 16:31:51 -855.347002 0.0134 MDMin: 20 16:31:52 -855.347253 0.0121 MDMin: 21 16:31:52 -855.347541 0.0110 MDMin: 22 16:31:53 -855.347832 0.0116 MDMin: 23 16:31:54 -855.348048 0.0244 MDMin: 24 16:31:55 -855.348107 0.0076 MDMin: 25 16:31:55 -855.348193 0.0070 MDMin: 26 16:31:56 -855.348299 0.0063 MDMin: 27 16:31:56 -855.348417 0.0055 MDMin: 28 16:31:57 -855.348538 0.0047 MDMin: 29 16:31:58 -855.348652 0.0054 MDMin: 30 16:31:58 -855.348732 0.0203 MDMin: 31 16:32:00 -855.348735 0.0145 MDMin: 32 16:32:01 -855.348745 0.0031 MDMin: 33 16:32:02 -855.348764 0.0028 MDMin: 34 16:32:03 -855.348785 0.0025 MDMin: 35 16:32:05 -855.348807 0.0032 MDMin: 36 16:32:06 -855.348825 0.0037 MDMin: 37 16:32:07 -855.348834 0.0022 MDMin: 38 16:32:08 -855.348842 0.0016 MDMin: 39 16:32:09 -855.348852 0.0015 MDMin: 40 16:32:10 -855.348864 0.0015 MDMin: 41 16:32:10 -855.348874 0.0024 MDMin: 42 16:32:11 -855.348885 0.0031 MDMin: 43 16:32:12 -855.348889 0.0013 MDMin: 44 16:32:14 -855.348894 0.0015 MDMin: 45 16:32:15 -855.348901 0.0019 MDMin: 46 16:32:16 -855.348907 0.0022 MDMin: 47 16:32:17 -855.348915 0.0013 MDMin: 48 16:32:18 -855.348920 0.0016 MDMin: 49 16:32:18 -855.348926 0.0014 MDMin: 50 16:32:20 -855.348929 0.0016 MDMin: 51 16:32:21 -855.348934 0.0009 Optimization terminated successfully. Current function value: 855.343958 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6744028330929268 Migration Energy: 0.5980708062936628 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:32:23 -1674.270121 1.6769 MDMin: 1 16:32:24 -1674.475896 1.3271 MDMin: 2 16:32:25 -1674.804792 0.5463 MDMin: 3 16:32:26 -1674.930158 0.1774 MDMin: 4 16:32:28 -1674.962660 0.1290 MDMin: 5 16:32:29 -1674.981745 0.0990 MDMin: 6 16:32:30 -1674.994469 0.0744 MDMin: 7 16:32:31 -1675.000238 0.0845 MDMin: 8 16:32:33 -1675.004723 0.0552 MDMin: 9 16:32:34 -1675.006510 0.0457 MDMin: 10 16:32:35 -1675.008255 0.0383 MDMin: 11 16:32:35 -1675.009883 0.0634 MDMin: 12 16:32:36 -1675.010987 0.0738 MDMin: 13 16:32:37 -1675.011558 0.0269 MDMin: 14 16:32:38 -1675.012214 0.0246 MDMin: 15 16:32:38 -1675.013000 0.0218 MDMin: 16 16:32:39 -1675.013843 0.0218 MDMin: 17 16:32:41 -1675.014579 0.0412 MDMin: 18 16:32:43 -1675.014943 0.0283 MDMin: 19 16:32:44 -1675.015154 0.0141 MDMin: 20 16:32:46 -1675.015447 0.0130 MDMin: 21 16:32:47 -1675.015811 0.0117 MDMin: 22 16:32:47 -1675.016216 0.0104 MDMin: 23 16:32:48 -1675.016627 0.0116 MDMin: 24 16:32:49 -1675.016949 0.0290 MDMin: 25 16:32:50 -1675.017014 0.0068 MDMin: 26 16:32:52 -1675.017119 0.0063 MDMin: 27 16:32:52 -1675.017249 0.0058 MDMin: 28 16:32:54 -1675.017394 0.0054 MDMin: 29 16:32:56 -1675.017542 0.0070 MDMin: 30 16:32:58 -1675.017653 0.0182 MDMin: 31 16:32:59 -1675.017674 0.0048 MDMin: 32 16:33:00 -1675.017716 0.0038 MDMin: 33 16:33:01 -1675.017763 0.0036 MDMin: 34 16:33:02 -1675.017813 0.0039 MDMin: 35 16:33:04 -1675.017858 0.0064 MDMin: 36 16:33:05 -1675.017887 0.0048 MDMin: 37 16:33:07 -1675.017906 0.0025 MDMin: 38 16:33:08 -1675.017928 0.0026 MDMin: 39 16:33:10 -1675.017954 0.0023 MDMin: 40 16:33:10 -1675.017984 0.0032 MDMin: 41 16:33:12 -1675.018010 0.0044 MDMin: 42 16:33:13 -1675.018031 0.0032 MDMin: 43 16:33:14 -1675.018041 0.0020 MDMin: 44 16:33:15 -1675.018053 0.0018 MDMin: 45 16:33:16 -1675.018067 0.0023 MDMin: 46 16:33:17 -1675.018082 0.0029 MDMin: 47 16:33:18 -1675.018096 0.0034 MDMin: 48 16:33:19 -1675.018105 0.0019 MDMin: 49 16:33:21 -1675.018111 0.0016 MDMin: 50 16:33:22 -1675.018119 0.0017 MDMin: 51 16:33:23 -1675.018128 0.0021 MDMin: 52 16:33:23 -1675.018138 0.0025 MDMin: 53 16:33:24 -1675.018146 0.0025 MDMin: 54 16:33:25 -1675.018153 0.0018 MDMin: 55 16:33:26 -1675.018158 0.0016 MDMin: 56 16:33:28 -1675.018163 0.0016 MDMin: 57 16:33:29 -1675.018169 0.0018 MDMin: 58 16:33:30 -1675.018174 0.0019 MDMin: 59 16:33:31 -1675.018179 0.0009 Optimization terminated successfully. Current function value: 1675.013174 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6733212815561274 Migration Energy: 0.5942861421842736 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:33:34 -2897.048224 1.6770 MDMin: 1 16:33:35 -2897.254041 1.3272 MDMin: 2 16:33:36 -2897.582996 0.5462 MDMin: 3 16:33:37 -2897.708407 0.1774 MDMin: 4 16:33:38 -2897.740939 0.1292 MDMin: 5 16:33:40 -2897.760037 0.0992 MDMin: 6 16:33:40 -2897.772798 0.0746 MDMin: 7 16:33:42 -2897.778664 0.0841 MDMin: 8 16:33:42 -2897.783185 0.0564 MDMin: 9 16:33:43 -2897.785012 0.0458 MDMin: 10 16:33:45 -2897.786794 0.0377 MDMin: 11 16:33:46 -2897.788484 0.0625 MDMin: 12 16:33:47 -2897.789665 0.0761 MDMin: 13 16:33:48 -2897.790274 0.0270 MDMin: 14 16:33:50 -2897.790952 0.0248 MDMin: 15 16:33:51 -2897.791766 0.0220 MDMin: 16 16:33:52 -2897.792646 0.0220 MDMin: 17 16:33:54 -2897.793430 0.0408 MDMin: 18 16:33:55 -2897.793848 0.0314 MDMin: 19 16:33:57 -2897.794082 0.0144 MDMin: 20 16:33:58 -2897.794405 0.0132 MDMin: 21 16:34:00 -2897.794808 0.0120 MDMin: 22 16:34:02 -2897.795262 0.0107 MDMin: 23 16:34:04 -2897.795727 0.0132 MDMin: 24 16:34:05 -2897.796094 0.0310 MDMin: 25 16:34:06 -2897.796177 0.0070 MDMin: 26 16:34:07 -2897.796306 0.0066 MDMin: 27 16:34:07 -2897.796469 0.0061 MDMin: 28 16:34:09 -2897.796657 0.0054 MDMin: 29 16:34:10 -2897.796857 0.0051 MDMin: 30 16:34:10 -2897.797053 0.0127 MDMin: 31 16:34:11 -2897.797165 0.0266 MDMin: 32 16:34:12 -2897.797173 0.0191 MDMin: 33 16:34:13 -2897.797201 0.0034 MDMin: 34 16:34:14 -2897.797249 0.0036 MDMin: 35 16:34:15 -2897.797306 0.0030 MDMin: 36 16:34:17 -2897.797375 0.0030 MDMin: 37 16:34:18 -2897.797443 0.0057 MDMin: 38 16:34:19 -2897.797495 0.0108 MDMin: 39 16:34:21 -2897.797513 0.0021 MDMin: 40 16:34:22 -2897.797538 0.0023 MDMin: 41 16:34:23 -2897.797569 0.0022 MDMin: 42 16:34:24 -2897.797605 0.0031 MDMin: 43 16:34:24 -2897.797641 0.0057 MDMin: 44 16:34:25 -2897.797668 0.0072 MDMin: 45 16:34:26 -2897.797679 0.0015 MDMin: 46 16:34:27 -2897.797692 0.0019 MDMin: 47 16:34:29 -2897.797711 0.0020 MDMin: 48 16:34:30 -2897.797732 0.0028 MDMin: 49 16:34:32 -2897.797755 0.0043 MDMin: 50 16:34:33 -2897.797775 0.0057 MDMin: 51 16:34:34 -2897.797792 0.0031 MDMin: 52 16:34:35 -2897.797799 0.0016 MDMin: 53 16:34:36 -2897.797809 0.0017 MDMin: 54 16:34:37 -2897.797819 0.0022 MDMin: 55 16:34:38 -2897.797831 0.0029 MDMin: 56 16:34:39 -2897.797840 0.0032 MDMin: 57 16:34:40 -2897.797847 0.0021 MDMin: 58 16:34:41 -2897.797854 0.0016 MDMin: 59 16:34:42 -2897.797861 0.0018 MDMin: 60 16:34:43 -2897.797870 0.0021 MDMin: 61 16:34:44 -2897.797877 0.0023 MDMin: 62 16:34:46 -2897.797884 0.0029 MDMin: 63 16:34:47 -2897.797890 0.0036 MDMin: 64 16:34:48 -2897.797895 0.0043 MDMin: 65 16:34:49 -2897.797900 0.0037 MDMin: 66 16:34:50 -2897.797904 0.0026 MDMin: 67 16:34:51 -2897.797908 0.0027 MDMin: 68 16:34:52 -2897.797912 0.0036 MDMin: 69 16:34:53 -2897.797918 0.0040 MDMin: 70 16:34:54 -2897.797921 0.0026 MDMin: 71 16:34:55 -2897.797924 0.0023 MDMin: 72 16:34:56 -2897.797928 0.0028 MDMin: 73 16:34:57 -2897.797932 0.0038 MDMin: 74 16:34:58 -2897.797936 0.0031 MDMin: 75 16:34:58 -2897.797938 0.0015 MDMin: 76 16:35:00 -2897.797941 0.0014 MDMin: 77 16:35:01 -2897.797945 0.0021 MDMin: 78 16:35:02 -2897.797949 0.0037 MDMin: 79 16:35:03 -2897.797951 0.0041 MDMin: 80 16:35:05 -2897.797953 0.0011 MDMin: 81 16:35:06 -2897.797955 0.0008 Optimization terminated successfully. Current function value: 2897.792886 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6729642131335822 Migration Energy: 0.5928957361566063 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5980708062936628, 0.6744028330929268] [5, 0.5942861421842736, 0.6733212815561274] [6, 0.5928957361566063, 0.6729642131335822] [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: [0.5980708062936628, 0.5942861421842736] Fitting Results: (array([0.59031535, 0.49634939]), 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: [0.5942861421842736, 0.5928957361566063] Fitting Results: (array([0.59098584, 0.41253805]), 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: [0.5980708062936628, 0.5942861421842736, 0.5928957361566063] Fitting Results: (array([0.59061024, 0.47503634]), array([2.43656328e-08]), 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: [0.6744028330929268, 0.6733212815561274] Fitting Results: (array([0.67218654, 0.14184282]), 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: [0.6733212815561274, 0.6729642131335822] Fitting Results: (array([0.67247373, 0.10594338]), 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: [0.6744028330929268, 0.6733212815561274, 0.6729642131335822] Fitting Results: (array([0.67231285, 0.13271367]), array([4.47041289e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5909858377669536, 0.0003756015124428691] Vacancy Formation Energy: [0.6724737345311852, 0.0001608837954414355] 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" 0.5909858377669536 "source-unit" "eV" "source-std-uncert-value" 0.0003756015124428691 } "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" 4.031036108732224 "source-unit" "angstrom" } "host-b" { "source-value" 4.031036108732224 "source-unit" "angstrom" } "host-c" { "source-value" 4.031036108732224 "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" [ "Al" ] } } { "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" 0.6724737345311852 "source-unit" "eV" "source-std-uncert-value" 0.0001608837954414355 } "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" 4.031036108732224 "source-unit" "angstrom" } "host-b" { "source-value" 4.031036108732224 "source-unit" "angstrom" } "host-c" { "source-value" 4.031036108732224 "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" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.437120488818517 "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" 4.031036108732224 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.031036108732224 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.031036108732224 "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" [ "Al" ] } } ]