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_LiuLiuBorucki_1999_AlCu__MO_020851069572_000 fcc [4.032073378562927] 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 16:35:49 -854.794226 1.6403 MDMin: 1 16:35:50 -854.991064 1.2939 MDMin: 2 16:35:51 -855.303653 0.5352 MDMin: 3 16:35:51 -855.426295 0.1649 MDMin: 4 16:35:51 -855.455843 0.1246 MDMin: 5 16:35:52 -855.472286 0.0956 MDMin: 6 16:35:52 -855.482524 0.0785 MDMin: 7 16:35:53 -855.487466 0.0780 MDMin: 8 16:35:53 -855.491556 0.0511 MDMin: 9 16:35:54 -855.493417 0.0474 MDMin: 10 16:35:55 -855.495040 0.0443 MDMin: 11 16:35:55 -855.496367 0.0625 MDMin: 12 16:35:56 -855.497163 0.0453 MDMin: 13 16:35:57 -855.497725 0.0258 MDMin: 14 16:35:58 -855.498350 0.0228 MDMin: 15 16:35:58 -855.499036 0.0202 MDMin: 16 16:35:59 -855.499679 0.0247 MDMin: 17 16:36:00 -855.500094 0.0259 MDMin: 18 16:36:01 -855.500290 0.0143 MDMin: 19 16:36:01 -855.500539 0.0131 MDMin: 20 16:36:02 -855.500840 0.0117 MDMin: 21 16:36:02 -855.501161 0.0102 MDMin: 22 16:36:03 -855.501437 0.0125 MDMin: 23 16:36:04 -855.501541 0.0086 MDMin: 24 16:36:05 -855.501589 0.0075 MDMin: 25 16:36:06 -855.501670 0.0070 MDMin: 26 16:36:06 -855.501772 0.0063 MDMin: 27 16:36:07 -855.501887 0.0055 MDMin: 28 16:36:08 -855.502000 0.0050 MDMin: 29 16:36:09 -855.502072 0.0072 MDMin: 30 16:36:09 -855.502080 0.0048 MDMin: 31 16:36:10 -855.502102 0.0037 MDMin: 32 16:36:11 -855.502128 0.0034 MDMin: 33 16:36:12 -855.502161 0.0031 MDMin: 34 16:36:12 -855.502199 0.0028 MDMin: 35 16:36:12 -855.502236 0.0026 MDMin: 36 16:36:13 -855.502256 0.0028 MDMin: 37 16:36:14 -855.502261 0.0022 MDMin: 38 16:36:14 -855.502272 0.0019 MDMin: 39 16:36:14 -855.502286 0.0018 MDMin: 40 16:36:14 -855.502302 0.0016 MDMin: 41 16:36:14 -855.502321 0.0015 MDMin: 42 16:36:15 -855.502335 0.0016 MDMin: 43 16:36:16 -855.502341 0.0012 MDMin: 44 16:36:17 -855.502348 0.0011 MDMin: 45 16:36:17 -855.502358 0.0010 Optimization terminated successfully. Current function value: 855.497094 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6896610327722783 Migration Energy: 0.614965061284579 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:20 -1674.635169 1.6422 MDMin: 1 16:36:20 -1674.832470 1.2952 MDMin: 2 16:36:21 -1675.145642 0.5352 MDMin: 3 16:36:22 -1675.268517 0.1656 MDMin: 4 16:36:22 -1675.298269 0.1252 MDMin: 5 16:36:23 -1675.314973 0.0962 MDMin: 6 16:36:24 -1675.325584 0.0784 MDMin: 7 16:36:24 -1675.330893 0.0783 MDMin: 8 16:36:25 -1675.335190 0.0554 MDMin: 9 16:36:26 -1675.337214 0.0490 MDMin: 10 16:36:26 -1675.338940 0.0437 MDMin: 11 16:36:27 -1675.340424 0.0612 MDMin: 12 16:36:28 -1675.341392 0.0518 MDMin: 13 16:36:29 -1675.342035 0.0262 MDMin: 14 16:36:29 -1675.342731 0.0234 MDMin: 15 16:36:30 -1675.343508 0.0207 MDMin: 16 16:36:31 -1675.344274 0.0242 MDMin: 17 16:36:32 -1675.344836 0.0295 MDMin: 18 16:36:32 -1675.345121 0.0151 MDMin: 19 16:36:33 -1675.345423 0.0136 MDMin: 20 16:36:34 -1675.345786 0.0124 MDMin: 21 16:36:34 -1675.346178 0.0112 MDMin: 22 16:36:35 -1675.346531 0.0146 MDMin: 23 16:36:36 -1675.346717 0.0123 MDMin: 24 16:36:37 -1675.346813 0.0081 MDMin: 25 16:36:38 -1675.346952 0.0076 MDMin: 26 16:36:39 -1675.347125 0.0068 MDMin: 27 16:36:39 -1675.347321 0.0060 MDMin: 28 16:36:40 -1675.347523 0.0052 MDMin: 29 16:36:41 -1675.347705 0.0068 MDMin: 30 16:36:42 -1675.347767 0.0071 MDMin: 31 16:36:42 -1675.347775 0.0057 MDMin: 32 16:36:43 -1675.347799 0.0035 MDMin: 33 16:36:44 -1675.347840 0.0033 MDMin: 34 16:36:44 -1675.347891 0.0030 MDMin: 35 16:36:45 -1675.347950 0.0027 MDMin: 36 16:36:46 -1675.348012 0.0028 MDMin: 37 16:36:47 -1675.348062 0.0044 MDMin: 38 16:36:47 -1675.348074 0.0019 MDMin: 39 16:36:48 -1675.348093 0.0018 MDMin: 40 16:36:49 -1675.348116 0.0016 MDMin: 41 16:36:49 -1675.348145 0.0015 MDMin: 42 16:36:50 -1675.348176 0.0014 MDMin: 43 16:36:51 -1675.348204 0.0027 MDMin: 44 16:36:51 -1675.348213 0.0013 MDMin: 45 16:36:51 -1675.348218 0.0010 Optimization terminated successfully. Current function value: 1675.342916 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6886848656238271 Migration Energy: 0.6117647762634988 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:36:55 -2897.676663 1.6441 MDMin: 1 16:36:55 -2897.874391 1.2964 MDMin: 2 16:36:56 -2898.188078 0.5352 MDMin: 3 16:36:57 -2898.311030 0.1658 MDMin: 4 16:36:58 -2898.340805 0.1254 MDMin: 5 16:37:00 -2898.357578 0.0964 MDMin: 6 16:37:00 -2898.368297 0.0782 MDMin: 7 16:37:02 -2898.373689 0.0787 MDMin: 8 16:37:02 -2898.378049 0.0564 MDMin: 9 16:37:03 -2898.380116 0.0492 MDMin: 10 16:37:04 -2898.381879 0.0436 MDMin: 11 16:37:04 -2898.383416 0.0612 MDMin: 12 16:37:04 -2898.384441 0.0537 MDMin: 13 16:37:05 -2898.385112 0.0262 MDMin: 14 16:37:06 -2898.385833 0.0235 MDMin: 15 16:37:07 -2898.386645 0.0208 MDMin: 16 16:37:07 -2898.387455 0.0240 MDMin: 17 16:37:08 -2898.388071 0.0302 MDMin: 18 16:37:09 -2898.388394 0.0154 MDMin: 19 16:37:09 -2898.388716 0.0138 MDMin: 20 16:37:10 -2898.389103 0.0126 MDMin: 21 16:37:11 -2898.389528 0.0114 MDMin: 22 16:37:12 -2898.389923 0.0141 MDMin: 23 16:37:12 -2898.390159 0.0137 MDMin: 24 16:37:13 -2898.390277 0.0083 MDMin: 25 16:37:14 -2898.390442 0.0077 MDMin: 26 16:37:15 -2898.390649 0.0070 MDMin: 27 16:37:16 -2898.390885 0.0062 MDMin: 28 16:37:17 -2898.391128 0.0060 MDMin: 29 16:37:19 -2898.391316 0.0098 MDMin: 30 16:37:19 -2898.391356 0.0044 MDMin: 31 16:37:20 -2898.391430 0.0041 MDMin: 32 16:37:21 -2898.391520 0.0038 MDMin: 33 16:37:22 -2898.391620 0.0036 MDMin: 34 16:37:22 -2898.391715 0.0041 MDMin: 35 16:37:22 -2898.391768 0.0041 MDMin: 36 16:37:23 -2898.391792 0.0027 MDMin: 37 16:37:24 -2898.391829 0.0025 MDMin: 38 16:37:25 -2898.391877 0.0023 MDMin: 39 16:37:26 -2898.391934 0.0021 MDMin: 40 16:37:27 -2898.391997 0.0019 MDMin: 41 16:37:27 -2898.392060 0.0028 MDMin: 42 16:37:28 -2898.392091 0.0040 MDMin: 43 16:37:30 -2898.392095 0.0030 MDMin: 44 16:37:30 -2898.392105 0.0014 MDMin: 45 16:37:31 -2898.392123 0.0013 MDMin: 46 16:37:32 -2898.392145 0.0012 MDMin: 47 16:37:33 -2898.392172 0.0011 MDMin: 48 16:37:33 -2898.392202 0.0012 MDMin: 49 16:37:34 -2898.392230 0.0023 MDMin: 50 16:37:35 -2898.392240 0.0011 MDMin: 51 16:37:35 -2898.392246 0.0008 Optimization terminated successfully. Current function value: 2898.386908 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6883293553992189 Migration Energy: 0.610583725961078 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.614965061284579, 0.6896610327722783] [5, 0.6117647762634988, 0.6886848656238271] [6, 0.610583725961078, 0.6883293553992189] [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: [0.614965061284579, 0.6117647762634988] Fitting Results: (array([0.6084071 , 0.41970951]), 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: [0.6117647762634988, 0.610583725961078] Fitting Results: (array([0.6089614 , 0.35042152]), 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: [0.614965061284579, 0.6117647762634988, 0.610583725961078] Fitting Results: (array([0.60865089, 0.40208972]), array([1.66528317e-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: [0.6896610327722783, 0.6886848656238271] Fitting Results: (array([0.68766069, 0.12802192]), 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: [0.6886848656238271, 0.6883293553992189] Fitting Results: (array([0.68784102, 0.10548106]), 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: [0.6896610327722783, 0.6886848656238271, 0.6883293553992189] Fitting Results: (array([0.68774 , 0.12228983]), array([1.76243581e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6089614041170935, 0.0003105149622532055] Vacancy Formation Energy: [0.6878410171786035, 0.00010101715632493402] 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" 0.6089614041170935 "source-unit" "eV" "source-std-uncert-value" 0.0003105149622532055 } "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" 4.032073378562927 "source-unit" "angstrom" } "host-b" { "source-value" 4.032073378562927 "source-unit" "angstrom" } "host-c" { "source-value" 4.032073378562927 "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" 0.6878410171786035 "source-unit" "eV" "source-std-uncert-value" 0.00010101715632493402 } "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" 4.032073378562927 "source-unit" "angstrom" } "host-b" { "source-value" 4.032073378562927 "source-unit" "angstrom" } "host-c" { "source-value" 4.032073378562927 "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" -13.440026982912151 "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" 4.032073378562927 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.032073378562927 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.032073378562927 "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" ] } } ]