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_Mendelev_Kramer_Al__MO_106969701023_004 fcc [4.04525975883] 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 01:02:41 -868.112650 0.7206 MDMin: 1 01:02:41 -868.155683 0.6514 MDMin: 2 01:02:41 -868.254642 0.4632 MDMin: 3 01:02:41 -868.344830 0.2041 MDMin: 4 01:02:41 -868.391327 0.0611 MDMin: 5 01:02:41 -868.407471 0.0594 MDMin: 6 01:02:41 -868.411632 0.0387 MDMin: 7 01:02:42 -868.412776 0.0231 MDMin: 8 01:02:42 -868.414013 0.0167 MDMin: 9 01:02:42 -868.415260 0.0140 MDMin: 10 01:02:42 -868.416432 0.0119 MDMin: 11 01:02:42 -868.417567 0.0144 MDMin: 12 01:02:42 -868.418285 0.0359 MDMin: 13 01:02:42 -868.418384 0.0125 MDMin: 14 01:02:42 -868.418576 0.0077 MDMin: 15 01:02:42 -868.418744 0.0065 MDMin: 16 01:02:42 -868.418901 0.0063 MDMin: 17 01:02:43 -868.419020 0.0063 MDMin: 18 01:02:43 -868.419129 0.0061 MDMin: 19 01:02:43 -868.419196 0.0046 MDMin: 20 01:02:43 -868.419243 0.0038 MDMin: 21 01:02:43 -868.419300 0.0035 MDMin: 22 01:02:43 -868.419346 0.0040 MDMin: 23 01:02:43 -868.419387 0.0041 MDMin: 24 01:02:43 -868.419418 0.0037 MDMin: 25 01:02:43 -868.419436 0.0024 MDMin: 26 01:02:44 -868.419463 0.0022 MDMin: 27 01:02:44 -868.419484 0.0025 MDMin: 28 01:02:44 -868.419507 0.0032 MDMin: 29 01:02:44 -868.419523 0.0025 MDMin: 30 01:02:44 -868.419532 0.0018 MDMin: 31 01:02:44 -868.419541 0.0020 MDMin: 32 01:02:44 -868.419551 0.0018 MDMin: 33 01:02:44 -868.419563 0.0019 MDMin: 34 01:02:44 -868.419572 0.0018 MDMin: 35 01:02:45 -868.419578 0.0016 MDMin: 36 01:02:45 -868.419581 0.0016 MDMin: 37 01:02:45 -868.419585 0.0016 MDMin: 38 01:02:45 -868.419590 0.0016 MDMin: 39 01:02:45 -868.419594 0.0016 MDMin: 40 01:02:45 -868.419600 0.0016 MDMin: 41 01:02:45 -868.419602 0.0014 MDMin: 42 01:02:45 -868.419605 0.0011 MDMin: 43 01:02:45 -868.419606 0.0015 MDMin: 44 01:02:45 -868.419608 0.0013 MDMin: 45 01:02:46 -868.419611 0.0014 MDMin: 46 01:02:46 -868.419611 0.0013 MDMin: 47 01:02:46 -868.419613 0.0009 Optimization terminated successfully. Current function value: 868.416603 Iterations: 15 Function evaluations: 30 Formation Energy: 0.659378707594 Migration Energy: 0.641541618958 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 01:02:48 -1700.312812 0.7209 MDMin: 1 01:02:48 -1700.355894 0.6515 MDMin: 2 01:02:49 -1700.454890 0.4631 MDMin: 3 01:02:49 -1700.545106 0.2038 MDMin: 4 01:02:49 -1700.591648 0.0609 MDMin: 5 01:02:49 -1700.608031 0.0594 MDMin: 6 01:02:50 -1700.612441 0.0406 MDMin: 7 01:02:50 -1700.613676 0.0234 MDMin: 8 01:02:50 -1700.615012 0.0175 MDMin: 9 01:02:50 -1700.616372 0.0150 MDMin: 10 01:02:51 -1700.617695 0.0124 MDMin: 11 01:02:51 -1700.618929 0.0167 MDMin: 12 01:02:51 -1700.619858 0.0516 MDMin: 13 01:02:51 -1700.620015 0.0102 MDMin: 14 01:02:52 -1700.620234 0.0071 MDMin: 15 01:02:52 -1700.620508 0.0071 MDMin: 16 01:02:52 -1700.620766 0.0084 MDMin: 17 01:02:52 -1700.621022 0.0098 MDMin: 18 01:02:53 -1700.621146 0.0096 MDMin: 19 01:02:53 -1700.621214 0.0039 MDMin: 20 01:02:53 -1700.621296 0.0038 MDMin: 21 01:02:53 -1700.621405 0.0035 MDMin: 22 01:02:54 -1700.621514 0.0035 MDMin: 23 01:02:54 -1700.621635 0.0048 MDMin: 24 01:02:54 -1700.621707 0.0070 MDMin: 25 01:02:54 -1700.621730 0.0026 MDMin: 26 01:02:54 -1700.621769 0.0024 MDMin: 27 01:02:54 -1700.621805 0.0023 MDMin: 28 01:02:55 -1700.621855 0.0023 MDMin: 29 01:02:55 -1700.621895 0.0028 MDMin: 30 01:02:55 -1700.621931 0.0037 MDMin: 31 01:02:55 -1700.621941 0.0020 MDMin: 32 01:02:55 -1700.621957 0.0017 MDMin: 33 01:02:56 -1700.621975 0.0019 MDMin: 34 01:02:56 -1700.621996 0.0018 MDMin: 35 01:02:56 -1700.622016 0.0021 MDMin: 36 01:02:56 -1700.622034 0.0040 MDMin: 37 01:02:56 -1700.622039 0.0015 MDMin: 38 01:02:57 -1700.622044 0.0015 MDMin: 39 01:02:57 -1700.622053 0.0015 MDMin: 40 01:02:57 -1700.622060 0.0016 MDMin: 41 01:02:57 -1700.622071 0.0016 MDMin: 42 01:02:57 -1700.622077 0.0025 MDMin: 43 01:02:57 -1700.622081 0.0013 MDMin: 44 01:02:58 -1700.622084 0.0011 MDMin: 45 01:02:58 -1700.622086 0.0015 MDMin: 46 01:02:58 -1700.622090 0.0013 MDMin: 47 01:02:58 -1700.622094 0.0015 MDMin: 48 01:02:58 -1700.622097 0.0014 MDMin: 49 01:02:59 -1700.622101 0.0014 MDMin: 50 01:02:59 -1700.622101 0.0012 MDMin: 51 01:02:59 -1700.622104 0.0009 Optimization terminated successfully. Current function value: 1700.619107 Iterations: 15 Function evaluations: 30 Formation Energy: 0.658850354196 Migration Energy: 0.639862778992 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 01:03:02 -2941.791729 0.7215 MDMin: 1 01:03:03 -2941.834868 0.6520 MDMin: 2 01:03:03 -2941.933967 0.4632 MDMin: 3 01:03:03 -2942.024240 0.2037 MDMin: 4 01:03:04 -2942.070786 0.0608 MDMin: 5 01:03:04 -2942.087186 0.0595 MDMin: 6 01:03:04 -2942.091652 0.0413 MDMin: 7 01:03:05 -2942.092922 0.0234 MDMin: 8 01:03:05 -2942.094295 0.0177 MDMin: 9 01:03:05 -2942.095700 0.0152 MDMin: 10 01:03:06 -2942.097072 0.0127 MDMin: 11 01:03:06 -2942.098362 0.0166 MDMin: 12 01:03:06 -2942.099354 0.0509 MDMin: 13 01:03:07 -2942.099545 0.0088 MDMin: 14 01:03:07 -2942.099770 0.0069 MDMin: 15 01:03:07 -2942.100049 0.0069 MDMin: 16 01:03:08 -2942.100359 0.0072 MDMin: 17 01:03:08 -2942.100644 0.0106 MDMin: 18 01:03:08 -2942.100834 0.0124 MDMin: 19 01:03:09 -2942.100900 0.0044 MDMin: 20 01:03:09 -2942.101001 0.0041 MDMin: 21 01:03:09 -2942.101135 0.0039 MDMin: 22 01:03:10 -2942.101277 0.0038 MDMin: 23 01:03:10 -2942.101438 0.0047 MDMin: 24 01:03:10 -2942.101562 0.0077 MDMin: 25 01:03:11 -2942.101613 0.0039 MDMin: 26 01:03:11 -2942.101654 0.0024 MDMin: 27 01:03:11 -2942.101702 0.0025 MDMin: 28 01:03:12 -2942.101763 0.0022 MDMin: 29 01:03:12 -2942.101829 0.0025 MDMin: 30 01:03:12 -2942.101892 0.0054 MDMin: 31 01:03:13 -2942.101929 0.0054 MDMin: 32 01:03:13 -2942.101941 0.0018 MDMin: 33 01:03:13 -2942.101963 0.0019 MDMin: 34 01:03:14 -2942.101990 0.0018 MDMin: 35 01:03:14 -2942.102023 0.0019 MDMin: 36 01:03:14 -2942.102058 0.0023 MDMin: 37 01:03:15 -2942.102088 0.0047 MDMin: 38 01:03:15 -2942.102102 0.0023 MDMin: 39 01:03:15 -2942.102111 0.0016 MDMin: 40 01:03:16 -2942.102123 0.0016 MDMin: 41 01:03:16 -2942.102138 0.0016 MDMin: 42 01:03:16 -2942.102155 0.0017 MDMin: 43 01:03:17 -2942.102174 0.0017 MDMin: 44 01:03:17 -2942.102188 0.0028 MDMin: 45 01:03:17 -2942.102197 0.0013 MDMin: 46 01:03:18 -2942.102202 0.0014 MDMin: 47 01:03:18 -2942.102207 0.0014 MDMin: 48 01:03:18 -2942.102216 0.0015 MDMin: 49 01:03:19 -2942.102222 0.0015 MDMin: 50 01:03:19 -2942.102233 0.0016 MDMin: 51 01:03:19 -2942.102238 0.0016 MDMin: 52 01:03:19 -2942.102243 0.0013 MDMin: 53 01:03:20 -2942.102246 0.0009 Optimization terminated successfully. Current function value: 2942.099254 Iterations: 15 Function evaluations: 30 Formation Energy: 0.658621599391 Migration Energy: 0.639075445694 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6415416189579446, 0.6593787075943283] [5, 0.6398627789919829, 0.6588503541961472] [6, 0.6390754456942886, 0.658621599390699] [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: [0.6415416189579446, 0.6398627789919829] Fitting Results: (array([0.63810137, 0.22017573]), 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: [0.6398627789919829, 0.6390754456942886] Fitting Results: (array([0.63799394, 0.23360439]), 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: [0.6415416189579446, 0.6398627789919829, 0.6390754456942886] Fitting Results: (array([0.63805412, 0.22359061]), array([6.25513892e-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: [0.6593787075943283, 0.6588503541961472] Fitting Results: (array([0.65829602, 0.06929225]), 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: [0.6588503541961472, 0.658621599390699] Fitting Results: (array([0.65830738, 0.0678723 ]), 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: [0.6593787075943283, 0.6588503541961472, 0.658621599390699] Fitting Results: (array([0.65830101, 0.06893116]), array([6.99382218e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6379939439117418, 6.759481309700352e-05] Vacancy Formation Energy: [0.6583073757568417, 2.267841445253859e-05] FIRE Uncertainty: 2.17673241423e-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" 0.6379939439117418 "source-unit" "eV" "source-std-uncert-value" 6.759481309700352e-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" 4.04525975883 "source-unit" "angstrom" } "host-b" { "source-value" 4.04525975883 "source-unit" "angstrom" } "host-c" { "source-value" 4.04525975883 "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" 0.6583073757568417 "source-unit" "eV" "source-std-uncert-value" 2.267841445253859e-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" 4.04525975883 "source-unit" "angstrom" } "host-b" { "source-value" 4.04525975883 "source-unit" "angstrom" } "host-c" { "source-value" 4.04525975883 "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" -13.642627814874395 "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" 4.04525975883 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.04525975883 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.04525975883 "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" ] } } ]