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_MendelevKramerBecker_2008_Al__MO_106969701023_005 fcc [4.045259781181812] 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 16:35:50 -868.112897 0.7203 MDMin: 1 16:35:50 -868.155903 0.6512 MDMin: 2 16:35:51 -868.254769 0.4631 MDMin: 3 16:35:51 -868.344928 0.2039 MDMin: 4 16:35:51 -868.391350 0.0611 MDMin: 5 16:35:51 -868.407483 0.0594 MDMin: 6 16:35:53 -868.411641 0.0385 MDMin: 7 16:35:54 -868.412769 0.0229 MDMin: 8 16:35:56 -868.414007 0.0166 MDMin: 9 16:35:57 -868.415256 0.0140 MDMin: 10 16:35:58 -868.416464 0.0118 MDMin: 11 16:35:58 -868.417542 0.0147 MDMin: 12 16:35:59 -868.418326 0.0371 MDMin: 13 16:36:00 -868.418420 0.0125 MDMin: 14 16:36:01 -868.418590 0.0078 MDMin: 15 16:36:02 -868.418744 0.0064 MDMin: 16 16:36:02 -868.418894 0.0057 MDMin: 17 16:36:03 -868.419020 0.0071 MDMin: 18 16:36:04 -868.419133 0.0065 MDMin: 19 16:36:05 -868.419193 0.0057 MDMin: 20 16:36:07 -868.419244 0.0040 MDMin: 21 16:36:08 -868.419293 0.0036 MDMin: 22 16:36:08 -868.419341 0.0034 MDMin: 23 16:36:10 -868.419389 0.0038 MDMin: 24 16:36:10 -868.419417 0.0043 MDMin: 25 16:36:11 -868.419441 0.0022 MDMin: 26 16:36:12 -868.419461 0.0025 MDMin: 27 16:36:13 -868.419484 0.0022 MDMin: 28 16:36:14 -868.419507 0.0028 MDMin: 29 16:36:15 -868.419524 0.0031 MDMin: 30 16:36:15 -868.419536 0.0018 MDMin: 31 16:36:16 -868.419542 0.0020 MDMin: 32 16:36:18 -868.419553 0.0018 MDMin: 33 16:36:18 -868.419561 0.0019 MDMin: 34 16:36:19 -868.419572 0.0018 MDMin: 35 16:36:20 -868.419579 0.0016 MDMin: 36 16:36:20 -868.419583 0.0015 MDMin: 37 16:36:21 -868.419585 0.0016 MDMin: 38 16:36:21 -868.419591 0.0015 MDMin: 39 16:36:22 -868.419594 0.0016 MDMin: 40 16:36:24 -868.419600 0.0016 MDMin: 41 16:36:24 -868.419602 0.0015 MDMin: 42 16:36:25 -868.419605 0.0011 MDMin: 43 16:36:26 -868.419607 0.0014 MDMin: 44 16:36:27 -868.419609 0.0012 MDMin: 45 16:36:28 -868.419611 0.0014 MDMin: 46 16:36:29 -868.419612 0.0012 MDMin: 47 16:36:30 -868.419614 0.0009 Optimization terminated successfully. Current function value: 868.416603 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6593925444296929 Migration Energy: 0.6415277128630805 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:33 -1700.312877 0.7206 MDMin: 1 16:36:34 -1700.355939 0.6513 MDMin: 2 16:36:35 -1700.454879 0.4629 MDMin: 3 16:36:36 -1700.545067 0.2037 MDMin: 4 16:36:37 -1700.591606 0.0608 MDMin: 5 16:36:38 -1700.608021 0.0594 MDMin: 6 16:36:39 -1700.612440 0.0407 MDMin: 7 16:36:40 -1700.613665 0.0235 MDMin: 8 16:36:42 -1700.615001 0.0176 MDMin: 9 16:36:43 -1700.616361 0.0150 MDMin: 10 16:36:44 -1700.617692 0.0123 MDMin: 11 16:36:45 -1700.618919 0.0167 MDMin: 12 16:36:46 -1700.619856 0.0515 MDMin: 13 16:36:46 -1700.620007 0.0100 MDMin: 14 16:36:47 -1700.620236 0.0070 MDMin: 15 16:36:48 -1700.620495 0.0069 MDMin: 16 16:36:49 -1700.620777 0.0087 MDMin: 17 16:36:50 -1700.621007 0.0102 MDMin: 18 16:36:51 -1700.621144 0.0103 MDMin: 19 16:36:52 -1700.621211 0.0040 MDMin: 20 16:36:53 -1700.621295 0.0038 MDMin: 21 16:36:54 -1700.621399 0.0035 MDMin: 22 16:36:55 -1700.621519 0.0035 MDMin: 23 16:36:56 -1700.621626 0.0049 MDMin: 24 16:36:57 -1700.621711 0.0070 MDMin: 25 16:36:58 -1700.621731 0.0027 MDMin: 26 16:36:59 -1700.621764 0.0023 MDMin: 27 16:37:00 -1700.621807 0.0024 MDMin: 28 16:37:02 -1700.621850 0.0022 MDMin: 29 16:37:03 -1700.621899 0.0028 MDMin: 30 16:37:03 -1700.621928 0.0036 MDMin: 31 16:37:05 -1700.621941 0.0017 MDMin: 32 16:37:05 -1700.621957 0.0019 MDMin: 33 16:37:07 -1700.621974 0.0018 MDMin: 34 16:37:07 -1700.621997 0.0019 MDMin: 35 16:37:08 -1700.622017 0.0019 MDMin: 36 16:37:09 -1700.622036 0.0036 MDMin: 37 16:37:10 -1700.622044 0.0018 MDMin: 38 16:37:11 -1700.622047 0.0016 MDMin: 39 16:37:12 -1700.622054 0.0014 MDMin: 40 16:37:12 -1700.622060 0.0016 MDMin: 41 16:37:13 -1700.622068 0.0015 MDMin: 42 16:37:13 -1700.622075 0.0016 MDMin: 43 16:37:14 -1700.622082 0.0016 MDMin: 44 16:37:15 -1700.622084 0.0013 MDMin: 45 16:37:16 -1700.622087 0.0014 MDMin: 46 16:37:16 -1700.622089 0.0013 MDMin: 47 16:37:17 -1700.622094 0.0014 MDMin: 48 16:37:18 -1700.622096 0.0014 MDMin: 49 16:37:18 -1700.622101 0.0014 MDMin: 50 16:37:19 -1700.622102 0.0013 MDMin: 51 16:37:20 -1700.622104 0.0010 MDMin: 52 16:37:20 -1700.622105 0.0014 MDMin: 53 16:37:21 -1700.622106 0.0011 MDMin: 54 16:37:22 -1700.622108 0.0013 MDMin: 55 16:37:22 -1700.622109 0.0012 MDMin: 56 16:37:23 -1700.622110 0.0012 MDMin: 57 16:37:25 -1700.622111 0.0012 MDMin: 58 16:37:26 -1700.622112 0.0009 Optimization terminated successfully. Current function value: 1700.619117 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6588633712140108 Migration Energy: 0.6398393871086228 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:29 -2941.791765 0.7212 MDMin: 1 16:37:30 -2941.834886 0.6518 MDMin: 2 16:37:31 -2941.933937 0.4631 MDMin: 3 16:37:32 -2942.024188 0.2037 MDMin: 4 16:37:33 -2942.070744 0.0607 MDMin: 5 16:37:33 -2942.087178 0.0594 MDMin: 6 16:37:34 -2942.091653 0.0415 MDMin: 7 16:37:35 -2942.092913 0.0234 MDMin: 8 16:37:37 -2942.094284 0.0177 MDMin: 9 16:37:38 -2942.095687 0.0152 MDMin: 10 16:37:39 -2942.097064 0.0125 MDMin: 11 16:37:40 -2942.098350 0.0166 MDMin: 12 16:37:41 -2942.099353 0.0514 MDMin: 13 16:37:43 -2942.099544 0.0084 MDMin: 14 16:37:44 -2942.099766 0.0068 MDMin: 15 16:37:45 -2942.100034 0.0066 MDMin: 16 16:37:46 -2942.100346 0.0066 MDMin: 17 16:37:47 -2942.100631 0.0096 MDMin: 18 16:37:48 -2942.100840 0.0134 MDMin: 19 16:37:49 -2942.100910 0.0044 MDMin: 20 16:37:50 -2942.101006 0.0042 MDMin: 21 16:37:51 -2942.101142 0.0039 MDMin: 22 16:37:52 -2942.101280 0.0038 MDMin: 23 16:37:53 -2942.101442 0.0048 MDMin: 24 16:37:54 -2942.101555 0.0072 MDMin: 25 16:37:54 -2942.101602 0.0034 MDMin: 26 16:37:55 -2942.101649 0.0024 MDMin: 27 16:37:56 -2942.101704 0.0026 MDMin: 28 16:37:56 -2942.101765 0.0025 MDMin: 29 16:37:57 -2942.101835 0.0037 MDMin: 30 16:37:59 -2942.101884 0.0059 MDMin: 31 16:38:00 -2942.101908 0.0021 MDMin: 32 16:38:01 -2942.101933 0.0020 MDMin: 33 16:38:02 -2942.101960 0.0019 MDMin: 34 16:38:03 -2942.101997 0.0019 MDMin: 35 16:38:04 -2942.102031 0.0028 MDMin: 36 16:38:04 -2942.102065 0.0046 MDMin: 37 16:38:05 -2942.102078 0.0020 MDMin: 38 16:38:05 -2942.102090 0.0017 MDMin: 39 16:38:06 -2942.102104 0.0016 MDMin: 40 16:38:07 -2942.102123 0.0017 MDMin: 41 16:38:08 -2942.102141 0.0017 MDMin: 42 16:38:09 -2942.102161 0.0023 MDMin: 43 16:38:09 -2942.102173 0.0026 MDMin: 44 16:38:10 -2942.102179 0.0012 MDMin: 45 16:38:11 -2942.102185 0.0015 MDMin: 46 16:38:12 -2942.102195 0.0014 MDMin: 47 16:38:12 -2942.102204 0.0016 MDMin: 48 16:38:13 -2942.102216 0.0016 MDMin: 49 16:38:14 -2942.102226 0.0020 MDMin: 50 16:38:15 -2942.102235 0.0027 MDMin: 51 16:38:15 -2942.102237 0.0014 MDMin: 52 16:38:16 -2942.102240 0.0012 MDMin: 53 16:38:17 -2942.102244 0.0014 MDMin: 54 16:38:18 -2942.102248 0.0013 MDMin: 55 16:38:18 -2942.102253 0.0014 MDMin: 56 16:38:19 -2942.102256 0.0014 MDMin: 57 16:38:19 -2942.102260 0.0010 MDMin: 58 16:38:20 -2942.102262 0.0014 MDMin: 59 16:38:21 -2942.102264 0.0011 MDMin: 60 16:38:21 -2942.102266 0.0013 MDMin: 61 16:38:21 -2942.102268 0.0012 MDMin: 62 16:38:22 -2942.102270 0.0013 MDMin: 63 16:38:22 -2942.102272 0.0012 MDMin: 64 16:38:22 -2942.102274 0.0009 Optimization terminated successfully. Current function value: 2942.099285 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6586434089736031 Migration Energy: 0.6390221606179693 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6415277128630805, 0.6593925444296929] [5, 0.6398393871086228, 0.6588633712140108] [6, 0.6390221606179693, 0.6586434089736031] [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: [0.6415277128630805, 0.6398393871086228] Fitting Results: (array([0.63806803, 0.22141977]), 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: [0.6398393871086228, 0.6390221606179693] Fitting Results: (array([0.6378996 , 0.24247379]), 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: [0.6415277128630805, 0.6398393871086228, 0.6390221606179693] Fitting Results: (array([0.63799395, 0.22677377]), array([1.53759626e-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: [0.6593925444296929, 0.6588633712140108] Fitting Results: (array([0.65830817, 0.06939977]), 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: [0.6588633712140108, 0.6586434089736031] Fitting Results: (array([0.65834126, 0.06526352]), 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: [0.6593925444296929, 0.6588633712140108, 0.6586434089736031] Fitting Results: (array([0.65832273, 0.06834793]), array([5.93450443e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.637899596757182, 9.435385354117365e-05] Vacancy Formation Energy: [0.6583412630389772, 1.8536627126253258e-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" 0.637899596757182 "source-unit" "eV" "source-std-uncert-value" 9.435385354117365e-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" 4.045259781181812 "source-unit" "angstrom" } "host-b" { "source-value" 4.045259781181812 "source-unit" "angstrom" } "host-c" { "source-value" 4.045259781181812 "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" 0.6583412630389772 "source-unit" "eV" "source-std-uncert-value" 1.8536627126253258e-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" 4.045259781181812 "source-unit" "angstrom" } "host-b" { "source-value" 4.045259781181812 "source-unit" "angstrom" } "host-c" { "source-value" 4.045259781181812 "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" -13.642627814874501 "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" 4.045259781181812 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.045259781181812 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.045259781181812 "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" ] } } ]