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_Asta_AlMg__MO_658278549784_004 fcc [4.0452705174700005] 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 23:39:00 -868.112777 0.7202 MDMin: 1 23:39:00 -868.155779 0.6511 MDMin: 2 23:39:00 -868.254680 0.4630 MDMin: 3 23:39:01 -868.344835 0.2040 MDMin: 4 23:39:01 -868.391302 0.0610 MDMin: 5 23:39:01 -868.407469 0.0594 MDMin: 6 23:39:01 -868.411635 0.0386 MDMin: 7 23:39:01 -868.412757 0.0229 MDMin: 8 23:39:02 -868.413993 0.0167 MDMin: 9 23:39:02 -868.415241 0.0140 MDMin: 10 23:39:02 -868.416452 0.0114 MDMin: 11 23:39:02 -868.417527 0.0142 MDMin: 12 23:39:03 -868.418332 0.0399 MDMin: 13 23:39:03 -868.418431 0.0101 MDMin: 14 23:39:03 -868.418610 0.0069 MDMin: 15 23:39:04 -868.418778 0.0068 MDMin: 16 23:39:04 -868.418952 0.0067 MDMin: 17 23:39:04 -868.419069 0.0090 MDMin: 18 23:39:04 -868.419144 0.0052 MDMin: 19 23:39:05 -868.419199 0.0038 MDMin: 20 23:39:05 -868.419256 0.0033 MDMin: 21 23:39:05 -868.419323 0.0036 MDMin: 22 23:39:05 -868.419371 0.0058 MDMin: 23 23:39:05 -868.419411 0.0043 MDMin: 24 23:39:05 -868.419431 0.0022 MDMin: 25 23:39:05 -868.419451 0.0027 MDMin: 26 23:39:06 -868.419475 0.0022 MDMin: 27 23:39:06 -868.419502 0.0023 MDMin: 28 23:39:06 -868.419521 0.0047 MDMin: 29 23:39:07 -868.419533 0.0028 MDMin: 30 23:39:07 -868.419540 0.0015 MDMin: 31 23:39:07 -868.419547 0.0020 MDMin: 32 23:39:07 -868.419555 0.0017 MDMin: 33 23:39:07 -868.419566 0.0019 MDMin: 34 23:39:08 -868.419574 0.0018 MDMin: 35 23:39:08 -868.419583 0.0018 MDMin: 36 23:39:08 -868.419585 0.0017 MDMin: 37 23:39:08 -868.419587 0.0013 MDMin: 38 23:39:09 -868.419591 0.0016 MDMin: 39 23:39:09 -868.419593 0.0014 MDMin: 40 23:39:09 -868.419598 0.0015 MDMin: 41 23:39:10 -868.419600 0.0014 MDMin: 42 23:39:10 -868.419603 0.0010 MDMin: 43 23:39:10 -868.419604 0.0015 MDMin: 44 23:39:10 -868.419606 0.0011 MDMin: 45 23:39:10 -868.419607 0.0013 MDMin: 46 23:39:11 -868.419608 0.0011 MDMin: 47 23:39:11 -868.419609 0.0013 MDMin: 48 23:39:11 -868.419610 0.0011 MDMin: 49 23:39:11 -868.419611 0.0012 MDMin: 50 23:39:11 -868.419611 0.0011 MDMin: 51 23:39:11 -868.419612 0.0012 MDMin: 52 23:39:12 -868.419612 0.0011 MDMin: 53 23:39:12 -868.419613 0.0011 MDMin: 54 23:39:12 -868.419613 0.0011 MDMin: 55 23:39:12 -868.419614 0.0011 MDMin: 56 23:39:12 -868.419614 0.0011 MDMin: 57 23:39:13 -868.419614 0.0009 Optimization terminated successfully. Current function value: 868.416606 Iterations: 15 Function evaluations: 30 Formation Energy: 0.659409121471 Migration Energy: 0.641516091141 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:39:17 -1700.312810 0.7209 MDMin: 1 23:39:18 -1700.355889 0.6516 MDMin: 2 23:39:18 -1700.454883 0.4631 MDMin: 3 23:39:18 -1700.545097 0.2038 MDMin: 4 23:39:19 -1700.591639 0.0609 MDMin: 5 23:39:19 -1700.608024 0.0595 MDMin: 6 23:39:19 -1700.612434 0.0394 MDMin: 7 23:39:20 -1700.613672 0.0231 MDMin: 8 23:39:20 -1700.615008 0.0175 MDMin: 9 23:39:20 -1700.616369 0.0149 MDMin: 10 23:39:21 -1700.617691 0.0121 MDMin: 11 23:39:21 -1700.618927 0.0158 MDMin: 12 23:39:22 -1700.619881 0.0453 MDMin: 13 23:39:22 -1700.620072 0.0084 MDMin: 14 23:39:22 -1700.620244 0.0063 MDMin: 15 23:39:23 -1700.620481 0.0056 MDMin: 16 23:39:23 -1700.620723 0.0056 MDMin: 17 23:39:23 -1700.620996 0.0096 MDMin: 18 23:39:24 -1700.621185 0.0136 MDMin: 19 23:39:24 -1700.621257 0.0055 MDMin: 20 23:39:24 -1700.621334 0.0038 MDMin: 21 23:39:24 -1700.621420 0.0039 MDMin: 22 23:39:25 -1700.621515 0.0045 MDMin: 23 23:39:25 -1700.621612 0.0087 MDMin: 24 23:39:25 -1700.621668 0.0083 MDMin: 25 23:39:25 -1700.621696 0.0025 MDMin: 26 23:39:26 -1700.621732 0.0025 MDMin: 27 23:39:26 -1700.621776 0.0023 MDMin: 28 23:39:26 -1700.621828 0.0024 MDMin: 29 23:39:26 -1700.621880 0.0023 MDMin: 30 23:39:27 -1700.621931 0.0029 MDMin: 31 23:39:27 -1700.621959 0.0034 MDMin: 32 23:39:27 -1700.621963 0.0025 MDMin: 33 23:39:28 -1700.621972 0.0017 MDMin: 34 23:39:28 -1700.621982 0.0018 MDMin: 35 23:39:28 -1700.621997 0.0017 MDMin: 36 23:39:28 -1700.622013 0.0018 MDMin: 37 23:39:29 -1700.622029 0.0018 MDMin: 38 23:39:29 -1700.622044 0.0030 MDMin: 39 23:39:29 -1700.622050 0.0014 MDMin: 40 23:39:29 -1700.622053 0.0015 MDMin: 41 23:39:30 -1700.622059 0.0015 MDMin: 42 23:39:30 -1700.622064 0.0015 MDMin: 43 23:39:30 -1700.622071 0.0015 MDMin: 44 23:39:30 -1700.622076 0.0015 MDMin: 45 23:39:31 -1700.622081 0.0014 MDMin: 46 23:39:31 -1700.622083 0.0015 MDMin: 47 23:39:31 -1700.622085 0.0012 MDMin: 48 23:39:31 -1700.622088 0.0014 MDMin: 49 23:39:32 -1700.622090 0.0013 MDMin: 50 23:39:32 -1700.622094 0.0014 MDMin: 51 23:39:33 -1700.622095 0.0013 MDMin: 52 23:39:33 -1700.622098 0.0009 Optimization terminated successfully. Current function value: 1700.619101 Iterations: 15 Function evaluations: 30 Formation Energy: 0.658885676503 Migration Energy: 0.63984904154 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:39:40 -2941.791729 0.7215 MDMin: 1 23:39:40 -2941.834867 0.6520 MDMin: 2 23:39:41 -2941.933967 0.4633 MDMin: 3 23:39:41 -2942.024244 0.2038 MDMin: 4 23:39:42 -2942.070789 0.0608 MDMin: 5 23:39:42 -2942.087191 0.0595 MDMin: 6 23:39:43 -2942.091657 0.0395 MDMin: 7 23:39:43 -2942.092934 0.0229 MDMin: 8 23:39:44 -2942.094308 0.0177 MDMin: 9 23:39:45 -2942.095713 0.0151 MDMin: 10 23:39:45 -2942.097085 0.0123 MDMin: 11 23:39:46 -2942.098377 0.0162 MDMin: 12 23:39:47 -2942.099391 0.0472 MDMin: 13 23:39:47 -2942.099612 0.0099 MDMin: 14 23:39:48 -2942.099782 0.0066 MDMin: 15 23:39:49 -2942.100013 0.0060 MDMin: 16 23:39:49 -2942.100293 0.0058 MDMin: 17 23:39:50 -2942.100586 0.0069 MDMin: 18 23:39:50 -2942.100884 0.0104 MDMin: 19 23:39:50 -2942.101051 0.0162 MDMin: 20 23:39:51 -2942.101095 0.0078 MDMin: 21 23:39:51 -2942.101181 0.0038 MDMin: 22 23:39:52 -2942.101272 0.0037 MDMin: 23 23:39:52 -2942.101386 0.0042 MDMin: 24 23:39:52 -2942.101500 0.0065 MDMin: 25 23:39:53 -2942.101590 0.0106 MDMin: 26 23:39:53 -2942.101631 0.0041 MDMin: 27 23:39:54 -2942.101669 0.0026 MDMin: 28 23:39:54 -2942.101721 0.0025 MDMin: 29 23:39:54 -2942.101779 0.0028 MDMin: 30 23:39:55 -2942.101842 0.0043 MDMin: 31 23:39:55 -2942.101894 0.0073 MDMin: 32 23:39:56 -2942.101919 0.0027 MDMin: 33 23:39:56 -2942.101938 0.0019 MDMin: 34 23:39:56 -2942.101967 0.0018 MDMin: 35 23:39:57 -2942.101997 0.0019 MDMin: 36 23:39:57 -2942.102034 0.0020 MDMin: 37 23:39:57 -2942.102064 0.0038 MDMin: 38 23:39:58 -2942.102083 0.0026 MDMin: 39 23:39:58 -2942.102092 0.0016 MDMin: 40 23:39:59 -2942.102104 0.0015 MDMin: 41 23:40:00 -2942.102120 0.0016 MDMin: 42 23:40:00 -2942.102137 0.0016 MDMin: 43 23:40:01 -2942.102158 0.0017 MDMin: 44 23:40:02 -2942.102175 0.0025 MDMin: 45 23:40:02 -2942.102187 0.0033 MDMin: 46 23:40:03 -2942.102190 0.0014 MDMin: 47 23:40:03 -2942.102195 0.0015 MDMin: 48 23:40:04 -2942.102201 0.0013 MDMin: 49 23:40:04 -2942.102209 0.0015 MDMin: 50 23:40:05 -2942.102215 0.0014 MDMin: 51 23:40:05 -2942.102224 0.0015 MDMin: 52 23:40:06 -2942.102228 0.0015 MDMin: 53 23:40:06 -2942.102232 0.0011 MDMin: 54 23:40:07 -2942.102236 0.0014 MDMin: 55 23:40:07 -2942.102239 0.0012 MDMin: 56 23:40:08 -2942.102244 0.0014 MDMin: 57 23:40:08 -2942.102247 0.0013 MDMin: 58 23:40:08 -2942.102252 0.0011 MDMin: 59 23:40:09 -2942.102253 0.0015 MDMin: 60 23:40:10 -2942.102255 0.0010 Optimization terminated successfully. Current function value: 2942.099266 Iterations: 15 Function evaluations: 30 Formation Energy: 0.658659193658 Migration Energy: 0.639053696802 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.641516091140943, 0.6594091214705031] [5, 0.6398490415401739, 0.6588856765031323] [6, 0.6390536968024207, 0.6586591936584227] [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: [0.641516091140943, 0.6398490415401739] Fitting Results: (array([0.63810001, 0.21862946]), 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: [0.6398490415401739, 0.6390536968024207] Fitting Results: (array([0.63796119, 0.23598141]), 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: [0.641516091140943, 0.6398490415401739, 0.6390536968024207] Fitting Results: (array([0.63803895, 0.22304202]), array([1.04440442e-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: [0.6594091214705031, 0.6588856765031323] Fitting Results: (array([0.65833649, 0.06864852]), 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: [0.6588856765031323, 0.6586591936584227] Fitting Results: (array([0.65834809, 0.06719821]), 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: [0.6594091214705031, 0.6588856765031323, 0.6586591936584227] Fitting Results: (array([0.65834159, 0.06827971]), array([7.29618768e-12]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6379611902945181, 8.315418401328132e-05] Vacancy Formation Energy: [0.6583480908497558, 2.1820752921175494e-05] FIRE Uncertainty: 2.08302781175e-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" 0.6379611902945181 "source-unit" "eV" "source-std-uncert-value" 8.315418401328132e-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" 4.0452705174700005 "source-unit" "angstrom" } "host-b" { "source-value" 4.0452705174700005 "source-unit" "angstrom" } "host-c" { "source-value" 4.0452705174700005 "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" 0.6583480908497558 "source-unit" "eV" "source-std-uncert-value" 2.1820752921175494e-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" 4.0452705174700005 "source-unit" "angstrom" } "host-b" { "source-value" 4.0452705174700005 "source-unit" "angstrom" } "host-c" { "source-value" 4.0452705174700005 "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" -13.642627944501593 "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" 4.0452705174700005 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0452705174700005 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0452705174700005 "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" ] } } ]