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_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 fcc [4.045270472764969] 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 16:35:55 -868.113188 0.7196 MDMin: 1 16:35:55 -868.156135 0.6506 MDMin: 2 16:35:56 -868.254879 0.4627 MDMin: 3 16:35:58 -868.344941 0.2038 MDMin: 4 16:35:59 -868.391338 0.0611 MDMin: 5 16:36:00 -868.407476 0.0593 MDMin: 6 16:36:01 -868.411637 0.0386 MDMin: 7 16:36:02 -868.412762 0.0228 MDMin: 8 16:36:03 -868.413999 0.0167 MDMin: 9 16:36:04 -868.415247 0.0140 MDMin: 10 16:36:05 -868.416455 0.0113 MDMin: 11 16:36:06 -868.417535 0.0145 MDMin: 12 16:36:07 -868.418332 0.0411 MDMin: 13 16:36:09 -868.418435 0.0105 MDMin: 14 16:36:11 -868.418608 0.0071 MDMin: 15 16:36:12 -868.418779 0.0067 MDMin: 16 16:36:12 -868.418944 0.0066 MDMin: 17 16:36:13 -868.419059 0.0087 MDMin: 18 16:36:14 -868.419139 0.0053 MDMin: 19 16:36:15 -868.419198 0.0039 MDMin: 20 16:36:16 -868.419253 0.0035 MDMin: 21 16:36:17 -868.419320 0.0035 MDMin: 22 16:36:18 -868.419368 0.0054 MDMin: 23 16:36:19 -868.419408 0.0040 MDMin: 24 16:36:21 -868.419429 0.0027 MDMin: 25 16:36:22 -868.419448 0.0023 MDMin: 26 16:36:22 -868.419475 0.0024 MDMin: 27 16:36:23 -868.419496 0.0028 MDMin: 28 16:36:25 -868.419521 0.0050 MDMin: 29 16:36:26 -868.419527 0.0021 MDMin: 30 16:36:27 -868.419536 0.0016 MDMin: 31 16:36:28 -868.419543 0.0020 MDMin: 32 16:36:29 -868.419554 0.0017 MDMin: 33 16:36:30 -868.419564 0.0019 MDMin: 34 16:36:31 -868.419573 0.0020 MDMin: 35 16:36:32 -868.419577 0.0014 MDMin: 36 16:36:33 -868.419579 0.0015 MDMin: 37 16:36:34 -868.419584 0.0015 MDMin: 38 16:36:35 -868.419587 0.0015 MDMin: 39 16:36:36 -868.419592 0.0015 MDMin: 40 16:36:37 -868.419596 0.0015 MDMin: 41 16:36:39 -868.419599 0.0013 MDMin: 42 16:36:39 -868.419601 0.0013 MDMin: 43 16:36:40 -868.419602 0.0013 MDMin: 44 16:36:41 -868.419604 0.0013 MDMin: 45 16:36:42 -868.419604 0.0013 MDMin: 46 16:36:43 -868.419607 0.0013 MDMin: 47 16:36:44 -868.419607 0.0012 MDMin: 48 16:36:45 -868.419609 0.0009 Optimization terminated successfully. Current function value: 868.416599 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6594275574665289 Migration Energy: 0.641505122370063 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:53 -1700.312874 0.7206 MDMin: 1 16:36:55 -1700.355933 0.6513 MDMin: 2 16:36:57 -1700.454873 0.4629 MDMin: 3 16:36:59 -1700.545060 0.2037 MDMin: 4 16:37:00 -1700.591599 0.0608 MDMin: 5 16:37:01 -1700.608013 0.0595 MDMin: 6 16:37:03 -1700.612432 0.0396 MDMin: 7 16:37:04 -1700.613663 0.0232 MDMin: 8 16:37:05 -1700.614999 0.0175 MDMin: 9 16:37:07 -1700.616359 0.0150 MDMin: 10 16:37:08 -1700.617689 0.0121 MDMin: 11 16:37:09 -1700.618918 0.0158 MDMin: 12 16:37:10 -1700.619881 0.0449 MDMin: 13 16:37:11 -1700.620066 0.0084 MDMin: 14 16:37:12 -1700.620247 0.0063 MDMin: 15 16:37:14 -1700.620467 0.0057 MDMin: 16 16:37:15 -1700.620732 0.0055 MDMin: 17 16:37:16 -1700.620979 0.0094 MDMin: 18 16:37:17 -1700.621198 0.0144 MDMin: 19 16:37:19 -1700.621264 0.0060 MDMin: 20 16:37:20 -1700.621332 0.0038 MDMin: 21 16:37:21 -1700.621418 0.0038 MDMin: 22 16:37:22 -1700.621509 0.0042 MDMin: 23 16:37:23 -1700.621608 0.0082 MDMin: 24 16:37:24 -1700.621667 0.0089 MDMin: 25 16:37:25 -1700.621695 0.0025 MDMin: 26 16:37:26 -1700.621733 0.0025 MDMin: 27 16:37:27 -1700.621774 0.0023 MDMin: 28 16:37:29 -1700.621829 0.0024 MDMin: 29 16:37:30 -1700.621877 0.0023 MDMin: 30 16:37:31 -1700.621930 0.0028 MDMin: 31 16:37:33 -1700.621952 0.0026 MDMin: 32 16:37:34 -1700.621956 0.0018 MDMin: 33 16:37:35 -1700.621967 0.0015 MDMin: 34 16:37:37 -1700.621977 0.0019 MDMin: 35 16:37:37 -1700.621994 0.0017 MDMin: 36 16:37:39 -1700.622010 0.0019 MDMin: 37 16:37:41 -1700.622028 0.0018 MDMin: 38 16:37:41 -1700.622044 0.0024 MDMin: 39 16:37:43 -1700.622054 0.0030 MDMin: 40 16:37:43 -1700.622056 0.0014 MDMin: 41 16:37:45 -1700.622060 0.0014 MDMin: 42 16:37:46 -1700.622064 0.0015 MDMin: 43 16:37:47 -1700.622069 0.0015 MDMin: 44 16:37:47 -1700.622075 0.0015 MDMin: 45 16:37:49 -1700.622079 0.0017 MDMin: 46 16:37:49 -1700.622083 0.0011 MDMin: 47 16:37:51 -1700.622084 0.0014 MDMin: 48 16:37:52 -1700.622087 0.0012 MDMin: 49 16:37:53 -1700.622089 0.0014 MDMin: 50 16:37:54 -1700.622092 0.0013 MDMin: 51 16:37:55 -1700.622095 0.0013 MDMin: 52 16:37:56 -1700.622097 0.0013 MDMin: 53 16:37:57 -1700.622099 0.0012 MDMin: 54 16:37:58 -1700.622099 0.0012 MDMin: 55 16:37:59 -1700.622101 0.0012 MDMin: 56 16:38:00 -1700.622101 0.0012 MDMin: 57 16:38:00 -1700.622103 0.0009 Optimization terminated successfully. Current function value: 1700.619108 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6588985952075745 Migration Energy: 0.6398296173722429 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:38:06 -2941.791770 0.7212 MDMin: 1 16:38:07 -2941.834888 0.6518 MDMin: 2 16:38:08 -2941.933939 0.4631 MDMin: 3 16:38:09 -2942.024192 0.2037 MDMin: 4 16:38:09 -2942.070747 0.0607 MDMin: 5 16:38:10 -2942.087184 0.0595 MDMin: 6 16:38:11 -2942.091658 0.0396 MDMin: 7 16:38:11 -2942.092926 0.0230 MDMin: 8 16:38:12 -2942.094299 0.0177 MDMin: 9 16:38:13 -2942.095702 0.0151 MDMin: 10 16:38:14 -2942.097079 0.0123 MDMin: 11 16:38:14 -2942.098365 0.0161 MDMin: 12 16:38:15 -2942.099387 0.0466 MDMin: 13 16:38:16 -2942.099605 0.0100 MDMin: 14 16:38:17 -2942.099778 0.0065 MDMin: 15 16:38:18 -2942.100002 0.0060 MDMin: 16 16:38:19 -2942.100287 0.0057 MDMin: 17 16:38:20 -2942.100575 0.0065 MDMin: 18 16:38:20 -2942.100885 0.0093 MDMin: 19 16:38:21 -2942.101063 0.0166 MDMin: 20 16:38:21 -2942.101107 0.0082 MDMin: 21 16:38:22 -2942.101194 0.0038 MDMin: 22 16:38:23 -2942.101291 0.0037 MDMin: 23 16:38:23 -2942.101393 0.0048 MDMin: 24 16:38:24 -2942.101507 0.0071 MDMin: 25 16:38:25 -2942.101582 0.0098 MDMin: 26 16:38:25 -2942.101622 0.0036 MDMin: 27 16:38:26 -2942.101668 0.0026 MDMin: 28 16:38:26 -2942.101717 0.0025 MDMin: 29 16:38:27 -2942.101783 0.0029 MDMin: 30 16:38:28 -2942.101842 0.0047 MDMin: 31 16:38:28 -2942.101896 0.0073 MDMin: 32 16:38:29 -2942.101915 0.0021 MDMin: 33 16:38:29 -2942.101938 0.0017 MDMin: 34 16:38:30 -2942.101968 0.0020 MDMin: 35 16:38:30 -2942.102001 0.0018 MDMin: 36 16:38:31 -2942.102039 0.0020 MDMin: 37 16:38:31 -2942.102070 0.0040 MDMin: 38 16:38:32 -2942.102086 0.0019 MDMin: 39 16:38:32 -2942.102095 0.0016 MDMin: 40 16:38:33 -2942.102108 0.0015 MDMin: 41 16:38:33 -2942.102124 0.0016 MDMin: 42 16:38:34 -2942.102142 0.0017 MDMin: 43 16:38:35 -2942.102161 0.0017 MDMin: 44 16:38:35 -2942.102177 0.0022 MDMin: 45 16:38:35 -2942.102184 0.0013 MDMin: 46 16:38:36 -2942.102189 0.0014 MDMin: 47 16:38:36 -2942.102197 0.0014 MDMin: 48 16:38:37 -2942.102204 0.0015 MDMin: 49 16:38:37 -2942.102215 0.0015 MDMin: 50 16:38:37 -2942.102222 0.0015 MDMin: 51 16:38:38 -2942.102229 0.0013 MDMin: 52 16:38:38 -2942.102232 0.0014 MDMin: 53 16:38:38 -2942.102235 0.0012 MDMin: 54 16:38:39 -2942.102239 0.0014 MDMin: 55 16:38:39 -2942.102243 0.0013 MDMin: 56 16:38:40 -2942.102247 0.0014 MDMin: 57 16:38:40 -2942.102251 0.0014 MDMin: 58 16:38:40 -2942.102253 0.0012 MDMin: 59 16:38:41 -2942.102254 0.0012 MDMin: 60 16:38:41 -2942.102257 0.0012 MDMin: 61 16:38:41 -2942.102258 0.0013 MDMin: 62 16:38:42 -2942.102262 0.0013 MDMin: 63 16:38:42 -2942.102263 0.0013 MDMin: 64 16:38:42 -2942.102266 0.0008 Optimization terminated successfully. Current function value: 2942.099278 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6586799360115947 Migration Energy: 0.6390213559666336 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.641505122370063, 0.6594275574665289] [5, 0.6398296173722429, 0.6588985952075745] [6, 0.6390213559666336, 0.6586799360115947] [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: [0.641505122370063, 0.6398296173722429] Fitting Results: (array([0.63807171, 0.21973836]), 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: [0.6398296173722429, 0.6390213559666336] Fitting Results: (array([0.63791111, 0.23981382]), 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: [0.641505122370063, 0.6398296173722429, 0.6390213559666336] Fitting Results: (array([0.63800108, 0.22484351]), array([1.3979875e-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: [0.6594275574665289, 0.6588985952075745] Fitting Results: (array([0.65834362, 0.0693721 ]), 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: [0.6588985952075745, 0.6586799360115947] Fitting Results: (array([0.65837958, 0.0648769 ]), 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: [0.6594275574665289, 0.6588985952075745, 0.6586799360115947] Fitting Results: (array([0.65835943, 0.06822898]), array([7.0092129e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6379111067831044, 8.996842715280895e-05] Vacancy Formation Energy: [0.6583795799731611, 2.0145270841265273e-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" 0.6379111067831044 "source-unit" "eV" "source-std-uncert-value" 8.996842715280895e-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" 4.045270472764969 "source-unit" "angstrom" } "host-b" { "source-value" 4.045270472764969 "source-unit" "angstrom" } "host-c" { "source-value" 4.045270472764969 "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" 0.6583795799731611 "source-unit" "eV" "source-std-uncert-value" 2.0145270841265273e-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" 4.045270472764969 "source-unit" "angstrom" } "host-b" { "source-value" 4.045270472764969 "source-unit" "angstrom" } "host-c" { "source-value" 4.045270472764969 "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" -13.64262794450187 "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" 4.045270472764969 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045270472764969 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045270472764969 "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" ] } } ]