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_PunYamakovMishin_2013_AlCo__MO_678952612413_000 fcc [4.05000014603138] 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 16:35:56 -854.893574 1.3483 MDMin: 1 16:35:56 -855.032175 1.1152 MDMin: 2 16:35:56 -855.281742 0.5536 MDMin: 3 16:35:57 -855.411375 0.1563 MDMin: 4 16:35:57 -855.451613 0.1303 MDMin: 5 16:35:58 -855.465792 0.0783 MDMin: 6 16:35:59 -855.473317 0.0553 MDMin: 7 16:36:00 -855.477856 0.0450 MDMin: 8 16:36:00 -855.481862 0.0351 MDMin: 9 16:36:01 -855.484851 0.0725 MDMin: 10 16:36:02 -855.486210 0.0792 MDMin: 11 16:36:02 -855.486380 0.0536 MDMin: 12 16:36:03 -855.486835 0.0205 MDMin: 13 16:36:04 -855.487416 0.0184 MDMin: 14 16:36:05 -855.488104 0.0163 MDMin: 15 16:36:06 -855.488808 0.0163 MDMin: 16 16:36:07 -855.489333 0.0266 MDMin: 17 16:36:08 -855.489477 0.0106 MDMin: 18 16:36:08 -855.489680 0.0097 MDMin: 19 16:36:09 -855.489931 0.0085 MDMin: 20 16:36:09 -855.490203 0.0073 MDMin: 21 16:36:09 -855.490452 0.0068 MDMin: 22 16:36:10 -855.490569 0.0074 MDMin: 23 16:36:11 -855.490587 0.0055 MDMin: 24 16:36:12 -855.490633 0.0048 MDMin: 25 16:36:13 -855.490696 0.0044 MDMin: 26 16:36:14 -855.490773 0.0039 MDMin: 27 16:36:15 -855.490858 0.0034 MDMin: 28 16:36:16 -855.490939 0.0031 MDMin: 29 16:36:18 -855.490984 0.0050 MDMin: 30 16:36:18 -855.490988 0.0037 MDMin: 31 16:36:20 -855.491000 0.0022 MDMin: 32 16:36:21 -855.491019 0.0020 MDMin: 33 16:36:22 -855.491043 0.0018 MDMin: 34 16:36:22 -855.491071 0.0016 MDMin: 35 16:36:23 -855.491098 0.0018 MDMin: 36 16:36:24 -855.491114 0.0020 MDMin: 37 16:36:26 -855.491118 0.0012 MDMin: 38 16:36:27 -855.491126 0.0011 MDMin: 39 16:36:28 -855.491136 0.0010 Optimization terminated successfully. Current function value: 855.484761 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6776436390520075 Migration Energy: 0.637592492450267 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:35 -1674.733253 1.3503 MDMin: 1 16:36:35 -1674.872274 1.1168 MDMin: 2 16:36:37 -1675.122457 0.5537 MDMin: 3 16:36:38 -1675.252212 0.1566 MDMin: 4 16:36:39 -1675.292494 0.1309 MDMin: 5 16:36:39 -1675.306940 0.0778 MDMin: 6 16:36:40 -1675.314684 0.0558 MDMin: 7 16:36:42 -1675.319460 0.0454 MDMin: 8 16:36:43 -1675.323703 0.0357 MDMin: 9 16:36:44 -1675.326964 0.0732 MDMin: 10 16:36:45 -1675.328523 0.0857 MDMin: 11 16:36:46 -1675.328744 0.0544 MDMin: 12 16:36:47 -1675.329302 0.0208 MDMin: 13 16:36:47 -1675.329979 0.0190 MDMin: 14 16:36:49 -1675.330783 0.0168 MDMin: 15 16:36:50 -1675.331616 0.0205 MDMin: 16 16:36:51 -1675.332245 0.0318 MDMin: 17 16:36:53 -1675.332470 0.0113 MDMin: 18 16:36:54 -1675.332749 0.0104 MDMin: 19 16:36:54 -1675.333102 0.0097 MDMin: 20 16:36:56 -1675.333499 0.0087 MDMin: 21 16:36:57 -1675.333882 0.0107 MDMin: 22 16:36:59 -1675.334106 0.0132 MDMin: 23 16:37:00 -1675.334163 0.0070 MDMin: 24 16:37:01 -1675.334278 0.0063 MDMin: 25 16:37:03 -1675.334417 0.0058 MDMin: 26 16:37:04 -1675.334572 0.0055 MDMin: 27 16:37:05 -1675.334719 0.0063 MDMin: 28 16:37:06 -1675.334812 0.0059 MDMin: 29 16:37:07 -1675.334854 0.0040 MDMin: 30 16:37:08 -1675.334913 0.0037 MDMin: 31 16:37:09 -1675.334988 0.0034 MDMin: 32 16:37:09 -1675.335073 0.0031 MDMin: 33 16:37:10 -1675.335164 0.0027 MDMin: 34 16:37:12 -1675.335244 0.0045 MDMin: 35 16:37:12 -1675.335269 0.0032 MDMin: 36 16:37:13 -1675.335277 0.0021 MDMin: 37 16:37:14 -1675.335293 0.0018 MDMin: 38 16:37:15 -1675.335315 0.0016 MDMin: 39 16:37:16 -1675.335343 0.0015 MDMin: 40 16:37:17 -1675.335376 0.0013 MDMin: 41 16:37:18 -1675.335410 0.0014 MDMin: 42 16:37:19 -1675.335438 0.0033 MDMin: 43 16:37:20 -1675.335443 0.0012 MDMin: 44 16:37:21 -1675.335453 0.0009 Optimization terminated successfully. Current function value: 1675.329025 Iterations: 15 Function evaluations: 30 Formation Energy: 0.676427264783797 Migration Energy: 0.6345424570808973 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:26 -2897.773600 1.3505 MDMin: 1 16:37:27 -2897.912659 1.1168 MDMin: 2 16:37:28 -2898.162887 0.5536 MDMin: 3 16:37:28 -2898.292624 0.1568 MDMin: 4 16:37:29 -2898.332873 0.1310 MDMin: 5 16:37:30 -2898.347332 0.0777 MDMin: 6 16:37:32 -2898.355104 0.0560 MDMin: 7 16:37:33 -2898.359928 0.0456 MDMin: 8 16:37:35 -2898.364232 0.0358 MDMin: 9 16:37:35 -2898.367574 0.0729 MDMin: 10 16:37:37 -2898.369206 0.0881 MDMin: 11 16:37:38 -2898.369448 0.0548 MDMin: 12 16:37:38 -2898.370043 0.0209 MDMin: 13 16:37:39 -2898.370752 0.0192 MDMin: 14 16:37:41 -2898.371595 0.0169 MDMin: 15 16:37:42 -2898.372468 0.0219 MDMin: 16 16:37:44 -2898.373133 0.0324 MDMin: 17 16:37:45 -2898.373392 0.0118 MDMin: 18 16:37:46 -2898.373701 0.0110 MDMin: 19 16:37:48 -2898.374093 0.0103 MDMin: 20 16:37:49 -2898.374539 0.0095 MDMin: 21 16:37:50 -2898.374971 0.0124 MDMin: 22 16:37:50 -2898.375227 0.0131 MDMin: 23 16:37:51 -2898.375312 0.0074 MDMin: 24 16:37:51 -2898.375465 0.0069 MDMin: 25 16:37:52 -2898.375660 0.0064 MDMin: 26 16:37:53 -2898.375881 0.0060 MDMin: 27 16:37:54 -2898.376100 0.0071 MDMin: 28 16:37:55 -2898.376231 0.0081 MDMin: 29 16:37:56 -2898.376273 0.0048 MDMin: 30 16:37:57 -2898.376350 0.0044 MDMin: 31 16:37:58 -2898.376449 0.0041 MDMin: 32 16:37:59 -2898.376562 0.0038 MDMin: 33 16:37:59 -2898.376676 0.0039 MDMin: 34 16:38:00 -2898.376749 0.0049 MDMin: 35 16:38:01 -2898.376774 0.0030 MDMin: 36 16:38:02 -2898.376818 0.0028 MDMin: 37 16:38:03 -2898.376875 0.0026 MDMin: 38 16:38:04 -2898.376942 0.0024 MDMin: 39 16:38:05 -2898.377013 0.0025 MDMin: 40 16:38:05 -2898.377069 0.0037 MDMin: 41 16:38:06 -2898.377083 0.0019 MDMin: 42 16:38:07 -2898.377107 0.0017 MDMin: 43 16:38:07 -2898.377139 0.0016 MDMin: 44 16:38:08 -2898.377176 0.0015 MDMin: 45 16:38:09 -2898.377214 0.0017 MDMin: 46 16:38:10 -2898.377240 0.0022 MDMin: 47 16:38:10 -2898.377247 0.0013 MDMin: 48 16:38:11 -2898.377261 0.0011 MDMin: 49 16:38:11 -2898.377278 0.0011 MDMin: 50 16:38:12 -2898.377298 0.0010 Optimization terminated successfully. Current function value: 2898.370842 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6759506441653684 Migration Energy: 0.6331972673283417 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.637592492450267, 0.6776436390520075] [5, 0.6345424570808973, 0.676427264783797] [6, 0.6331972673283417, 0.6759506441653684] [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: [0.637592492450267, 0.6345424570808973] Fitting Results: (array([0.63134242, 0.40000464]), 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: [0.6345424570808973, 0.6331972673283417] Fitting Results: (array([0.63134948, 0.39912223]), 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: [0.637592492450267, 0.6345424570808973, 0.6331972673283417] Fitting Results: (array([0.63134552, 0.39978025]), array([2.70089311e-12]), 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: [0.6776436390520075, 0.676427264783797] Fitting Results: (array([0.67515107, 0.15952449]), 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: [0.676427264783797, 0.6759506441653684] Fitting Results: (array([0.67529595, 0.14141491]), 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: [0.6776436390520075, 0.676427264783797, 0.6759506441653684] Fitting Results: (array([0.67521479, 0.15491926]), array([1.13759887e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.6313494792066994, 3.954505492953508e-06] Vacancy Formation Energy: [0.675295945513681, 8.115832223409836e-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" 0.6313494792066994 "source-unit" "eV" "source-std-uncert-value" 3.954505492953508e-06 } "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" 4.05000014603138 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000014603138 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000014603138 "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" 0.675295945513681 "source-unit" "eV" "source-std-uncert-value" 8.115832223409836e-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" 4.05000014603138 "source-unit" "angstrom" } "host-b" { "source-value" 4.05000014603138 "source-unit" "angstrom" } "host-c" { "source-value" 4.05000014603138 "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" -13.439999953938894 "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" 4.05000014603138 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05000014603138 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05000014603138 "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" ] } } ]