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_WineyKubotaGupta_2010_Al__MO_149316865608_005 fcc [4.024845376610756] 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 -672.964471 1.5335 MDMin: 1 16:35:49 -673.140664 1.2455 MDMin: 2 16:35:50 -673.437399 0.5376 MDMin: 3 16:35:50 -673.562211 0.1559 MDMin: 4 16:35:51 -673.587686 0.1082 MDMin: 5 16:35:51 -673.601019 0.0576 MDMin: 6 16:35:51 -673.609716 0.0613 MDMin: 7 16:35:51 -673.614186 0.0461 MDMin: 8 16:35:51 -673.617144 0.0266 MDMin: 9 16:35:51 -673.618869 0.0236 MDMin: 10 16:35:51 -673.620680 0.0200 MDMin: 11 16:35:52 -673.622313 0.0165 MDMin: 12 16:35:52 -673.623410 0.0243 MDMin: 13 16:35:52 -673.624065 0.0174 MDMin: 14 16:35:53 -673.624304 0.0111 MDMin: 15 16:35:53 -673.624601 0.0103 MDMin: 16 16:35:53 -673.624949 0.0091 MDMin: 17 16:35:54 -673.625308 0.0078 MDMin: 18 16:35:55 -673.625613 0.0120 MDMin: 19 16:35:57 -673.625770 0.0150 MDMin: 20 16:35:58 -673.625795 0.0094 MDMin: 21 16:35:59 -673.625855 0.0053 MDMin: 22 16:35:59 -673.625929 0.0049 MDMin: 23 16:35:59 -673.626013 0.0044 MDMin: 24 16:36:00 -673.626092 0.0048 MDMin: 25 16:36:01 -673.626156 0.0063 MDMin: 26 16:36:01 -673.626175 0.0032 MDMin: 27 16:36:02 -673.626202 0.0031 MDMin: 28 16:36:03 -673.626229 0.0026 MDMin: 29 16:36:04 -673.626265 0.0024 MDMin: 30 16:36:05 -673.626295 0.0037 MDMin: 31 16:36:06 -673.626308 0.0040 MDMin: 32 16:36:06 -673.626310 0.0027 MDMin: 33 16:36:08 -673.626316 0.0017 MDMin: 34 16:36:08 -673.626323 0.0018 MDMin: 35 16:36:09 -673.626331 0.0015 MDMin: 36 16:36:10 -673.626343 0.0015 MDMin: 37 16:36:11 -673.626350 0.0017 MDMin: 38 16:36:12 -673.626355 0.0014 MDMin: 39 16:36:12 -673.626356 0.0011 MDMin: 40 16:36:13 -673.626359 0.0010 MDMin: 41 16:36:14 -673.626363 0.0012 MDMin: 42 16:36:15 -673.626365 0.0010 Optimization terminated successfully. Current function value: 673.625041 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6654043846642708 Migration Energy: 0.43435717140471297 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:20 -1318.584463 1.5327 MDMin: 1 16:36:21 -1318.760549 1.2447 MDMin: 2 16:36:22 -1319.056976 0.5366 MDMin: 3 16:36:22 -1319.181563 0.1555 MDMin: 4 16:36:23 -1319.206986 0.1078 MDMin: 5 16:36:24 -1319.220423 0.0578 MDMin: 6 16:36:26 -1319.229362 0.0614 MDMin: 7 16:36:26 -1319.234138 0.0469 MDMin: 8 16:36:27 -1319.237281 0.0299 MDMin: 9 16:36:28 -1319.239153 0.0241 MDMin: 10 16:36:30 -1319.241099 0.0205 MDMin: 11 16:36:31 -1319.242929 0.0173 MDMin: 12 16:36:32 -1319.244342 0.0248 MDMin: 13 16:36:33 -1319.245141 0.0249 MDMin: 14 16:36:34 -1319.245475 0.0117 MDMin: 15 16:36:35 -1319.245878 0.0108 MDMin: 16 16:36:36 -1319.246338 0.0096 MDMin: 17 16:36:36 -1319.246830 0.0085 MDMin: 18 16:36:37 -1319.247274 0.0142 MDMin: 19 16:36:38 -1319.247548 0.0180 MDMin: 20 16:36:39 -1319.247630 0.0063 MDMin: 21 16:36:39 -1319.247774 0.0058 MDMin: 22 16:36:40 -1319.247941 0.0053 MDMin: 23 16:36:41 -1319.248122 0.0058 MDMin: 24 16:36:42 -1319.248295 0.0092 MDMin: 25 16:36:43 -1319.248381 0.0084 MDMin: 26 16:36:44 -1319.248420 0.0039 MDMin: 27 16:36:45 -1319.248477 0.0038 MDMin: 28 16:36:46 -1319.248550 0.0033 MDMin: 29 16:36:47 -1319.248635 0.0036 MDMin: 30 16:36:47 -1319.248712 0.0052 MDMin: 31 16:36:48 -1319.248766 0.0088 MDMin: 32 16:36:49 -1319.248777 0.0041 MDMin: 33 16:36:50 -1319.248800 0.0024 MDMin: 34 16:36:52 -1319.248823 0.0026 MDMin: 35 16:36:53 -1319.248850 0.0020 MDMin: 36 16:36:54 -1319.248880 0.0028 MDMin: 37 16:36:54 -1319.248899 0.0029 MDMin: 38 16:36:55 -1319.248911 0.0019 MDMin: 39 16:36:57 -1319.248922 0.0015 MDMin: 40 16:36:58 -1319.248935 0.0015 MDMin: 41 16:36:58 -1319.248948 0.0017 MDMin: 42 16:36:59 -1319.248962 0.0029 MDMin: 43 16:36:59 -1319.248967 0.0020 MDMin: 44 16:37:00 -1319.248972 0.0011 MDMin: 45 16:37:01 -1319.248978 0.0012 MDMin: 46 16:37:02 -1319.248984 0.0010 MDMin: 47 16:37:03 -1319.248993 0.0011 MDMin: 48 16:37:04 -1319.248998 0.0017 MDMin: 49 16:37:05 -1319.249003 0.0015 MDMin: 50 16:37:05 -1319.249005 0.0008 Optimization terminated successfully. Current function value: 1319.247706 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6642545763968428 Migration Energy: 0.4318681675276821 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:08 -2281.720808 1.5337 MDMin: 1 16:37:08 -2281.897114 1.2454 MDMin: 2 16:37:10 -2282.193797 0.5365 MDMin: 3 16:37:11 -2282.318347 0.1554 MDMin: 4 16:37:12 -2282.343702 0.1073 MDMin: 5 16:37:14 -2282.357148 0.0578 MDMin: 6 16:37:16 -2282.366130 0.0612 MDMin: 7 16:37:17 -2282.370949 0.0471 MDMin: 8 16:37:19 -2282.374135 0.0300 MDMin: 9 16:37:20 -2282.376043 0.0242 MDMin: 10 16:37:21 -2282.378039 0.0206 MDMin: 11 16:37:23 -2282.379935 0.0174 MDMin: 12 16:37:24 -2282.381435 0.0246 MDMin: 13 16:37:24 -2282.382291 0.0259 MDMin: 14 16:37:25 -2282.382675 0.0118 MDMin: 15 16:37:26 -2282.383120 0.0109 MDMin: 16 16:37:27 -2282.383631 0.0097 MDMin: 17 16:37:28 -2282.384182 0.0087 MDMin: 18 16:37:29 -2282.384693 0.0143 MDMin: 19 16:37:30 -2282.385026 0.0187 MDMin: 20 16:37:30 -2282.385135 0.0063 MDMin: 21 16:37:32 -2282.385312 0.0063 MDMin: 22 16:37:32 -2282.385520 0.0055 MDMin: 23 16:37:33 -2282.385767 0.0061 MDMin: 24 16:37:34 -2282.385997 0.0099 MDMin: 25 16:37:35 -2282.386141 0.0136 MDMin: 26 16:37:36 -2282.386187 0.0045 MDMin: 27 16:37:37 -2282.386266 0.0043 MDMin: 28 16:37:38 -2282.386362 0.0039 MDMin: 29 16:37:39 -2282.386478 0.0043 MDMin: 30 16:37:40 -2282.386582 0.0070 MDMin: 31 16:37:41 -2282.386652 0.0087 MDMin: 32 16:37:42 -2282.386678 0.0033 MDMin: 33 16:37:42 -2282.386720 0.0028 MDMin: 34 16:37:43 -2282.386769 0.0030 MDMin: 35 16:37:44 -2282.386833 0.0026 MDMin: 36 16:37:46 -2282.386893 0.0041 MDMin: 37 16:37:46 -2282.386938 0.0064 MDMin: 38 16:37:47 -2282.386950 0.0022 MDMin: 39 16:37:48 -2282.386971 0.0023 MDMin: 40 16:37:48 -2282.386996 0.0018 MDMin: 41 16:37:48 -2282.387026 0.0023 MDMin: 42 16:37:49 -2282.387052 0.0029 MDMin: 43 16:37:50 -2282.387069 0.0026 MDMin: 44 16:37:51 -2282.387078 0.0015 MDMin: 45 16:37:52 -2282.387090 0.0015 MDMin: 46 16:37:53 -2282.387105 0.0014 MDMin: 47 16:37:54 -2282.387123 0.0013 MDMin: 48 16:37:55 -2282.387140 0.0017 MDMin: 49 16:37:56 -2282.387155 0.0021 MDMin: 50 16:37:57 -2282.387159 0.0012 MDMin: 51 16:37:57 -2282.387165 0.0010 MDMin: 52 16:37:58 -2282.387173 0.0010 Optimization terminated successfully. Current function value: 2282.385884 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6637768375071573 Migration Energy: 0.4307487816945468 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.43435717140471297, 0.6654043846642708] [5, 0.4318681675276821, 0.6642545763968428] [6, 0.4307487816945468, 0.6637768375071573] [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: [0.43435717140471297, 0.4318681675276821] Fitting Results: (array([0.42925675, 0.32642674]), 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: [0.4318681675276821, 0.4307487816945468] Fitting Results: (array([0.42921116, 0.33212547]), 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: [0.43435717140471297, 0.4318681675276821, 0.4307487816945468] Fitting Results: (array([0.4292367 , 0.32787591]), array([1.12649209e-10]), 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: [0.6654043846642708, 0.6642545763968428] Fitting Results: (array([0.66304822, 0.15079453]), 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: [0.6642545763968428, 0.6637768375071573] Fitting Results: (array([0.6631206, 0.1417467]), 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: [0.6654043846642708, 0.6642545763968428, 0.6637768375071573] Fitting Results: (array([0.66308005, 0.14849368]), array([2.83962087e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.42921116379188856, 2.553892172763028e-05] Vacancy Formation Energy: [0.6631206027685784, 4.054792779906169e-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" 0.42921116379188856 "source-unit" "eV" "source-std-uncert-value" 2.553892172763028e-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" 4.024845376610756 "source-unit" "angstrom" } "host-b" { "source-value" 4.024845376610756 "source-unit" "angstrom" } "host-c" { "source-value" 4.024845376610756 "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" 0.6631206027685784 "source-unit" "eV" "source-std-uncert-value" 4.054792779906169e-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" 4.024845376610756 "source-unit" "angstrom" } "host-b" { "source-value" 4.024845376610756 "source-unit" "angstrom" } "host-c" { "source-value" 4.024845376610756 "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" -10.583918468638775 "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" 4.024845376610756 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.024845376610756 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.024845376610756 "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" ] } } ]