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_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000 fcc [4.050199627876282] 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 16:35:49 -911.552092 0.9379 MDMin: 1 16:35:49 -911.622207 0.8154 MDMin: 2 16:35:49 -911.767177 0.5030 MDMin: 3 16:35:49 -911.872801 0.1673 MDMin: 4 16:35:49 -911.917654 0.0551 MDMin: 5 16:35:49 -911.931631 0.0341 MDMin: 6 16:35:50 -911.935067 0.0245 MDMin: 7 16:35:50 -911.936540 0.0211 MDMin: 8 16:35:51 -911.937709 0.0187 MDMin: 9 16:35:51 -911.938846 0.0160 MDMin: 10 16:35:52 -911.940007 0.0138 MDMin: 11 16:35:52 -911.941117 0.0124 MDMin: 12 16:35:53 -911.942042 0.0101 MDMin: 13 16:35:54 -911.942465 0.0174 MDMin: 14 16:35:55 -911.942809 0.0147 MDMin: 15 16:35:57 -911.942838 0.0120 MDMin: 16 16:35:58 -911.942912 0.0067 MDMin: 17 16:35:58 -911.943018 0.0066 MDMin: 18 16:36:00 -911.943116 0.0060 MDMin: 19 16:36:02 -911.943219 0.0058 MDMin: 20 16:36:03 -911.943306 0.0051 MDMin: 21 16:36:04 -911.943386 0.0045 MDMin: 22 16:36:06 -911.943416 0.0043 MDMin: 23 16:36:07 -911.943429 0.0042 MDMin: 24 16:36:08 -911.943454 0.0037 MDMin: 25 16:36:09 -911.943474 0.0034 MDMin: 26 16:36:10 -911.943481 0.0036 MDMin: 27 16:36:11 -911.943504 0.0031 MDMin: 28 16:36:12 -911.943533 0.0030 MDMin: 29 16:36:13 -911.943552 0.0026 MDMin: 30 16:36:15 -911.943556 0.0024 MDMin: 31 16:36:16 -911.943564 0.0022 MDMin: 32 16:36:17 -911.943563 0.0023 MDMin: 33 16:36:18 -911.943557 0.0021 MDMin: 34 16:36:19 -911.943566 0.0021 MDMin: 35 16:36:20 -911.943569 0.0019 MDMin: 36 16:36:21 -911.943586 0.0015 MDMin: 37 16:36:22 -911.943590 0.0014 MDMin: 38 16:36:23 -911.943593 0.0017 MDMin: 39 16:36:24 -911.943600 0.0015 MDMin: 40 16:36:25 -911.943604 0.0015 MDMin: 41 16:36:25 -911.943610 0.0015 MDMin: 42 16:36:27 -911.943615 0.0014 MDMin: 43 16:36:27 -911.943610 0.0012 MDMin: 44 16:36:27 -911.943612 0.0012 MDMin: 45 16:36:28 -911.943614 0.0012 MDMin: 46 16:36:28 -911.943617 0.0012 MDMin: 47 16:36:28 -911.943619 0.0011 MDMin: 48 16:36:29 -911.943621 0.0011 MDMin: 49 16:36:30 -911.943623 0.0011 MDMin: 50 16:36:31 -911.943625 0.0010 MDMin: 51 16:36:32 -911.943626 0.0010 MDMin: 52 16:36:33 -911.943628 0.0010 Optimization terminated successfully. Current function value: 911.940492 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6557116835678016 Migration Energy: 0.3043734792553323 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:37 -1785.068249 0.9414 MDMin: 1 16:36:38 -1785.138812 0.8181 MDMin: 2 16:36:40 -1785.284543 0.5038 MDMin: 3 16:36:41 -1785.390346 0.1664 MDMin: 4 16:36:42 -1785.435140 0.0550 MDMin: 5 16:36:43 -1785.449042 0.0340 MDMin: 6 16:36:44 -1785.452875 0.0257 MDMin: 7 16:36:44 -1785.454357 0.0211 MDMin: 8 16:36:46 -1785.455577 0.0186 MDMin: 9 16:36:47 -1785.456784 0.0159 MDMin: 10 16:36:48 -1785.458101 0.0138 MDMin: 11 16:36:49 -1785.459386 0.0125 MDMin: 12 16:36:49 -1785.460570 0.0103 MDMin: 13 16:36:50 -1785.461133 0.0209 MDMin: 14 16:36:51 -1785.461628 0.0153 MDMin: 15 16:36:53 -1785.461716 0.0120 MDMin: 16 16:36:54 -1785.461831 0.0072 MDMin: 17 16:36:55 -1785.462007 0.0069 MDMin: 18 16:36:56 -1785.462160 0.0067 MDMin: 19 16:36:57 -1785.462293 0.0061 MDMin: 20 16:36:58 -1785.462458 0.0056 MDMin: 21 16:36:59 -1785.462618 0.0050 MDMin: 22 16:37:00 -1785.462712 0.0084 MDMin: 23 16:37:02 -1785.462733 0.0043 MDMin: 24 16:37:03 -1785.462764 0.0040 MDMin: 25 16:37:04 -1785.462800 0.0038 MDMin: 26 16:37:05 -1785.462825 0.0035 MDMin: 27 16:37:06 -1785.462858 0.0033 MDMin: 28 16:37:07 -1785.462891 0.0031 MDMin: 29 16:37:08 -1785.462919 0.0028 MDMin: 30 16:37:09 -1785.462937 0.0028 MDMin: 31 16:37:10 -1785.462965 0.0025 MDMin: 32 16:37:11 -1785.462981 0.0026 MDMin: 33 16:37:12 -1785.463027 0.0021 MDMin: 34 16:37:13 -1785.463078 0.0023 MDMin: 35 16:37:14 -1785.463068 0.0020 MDMin: 36 16:37:15 -1785.463074 0.0019 MDMin: 37 16:37:16 -1785.463090 0.0020 MDMin: 38 16:37:17 -1785.463091 0.0019 MDMin: 39 16:37:17 -1785.463096 0.0018 MDMin: 40 16:37:18 -1785.463107 0.0019 MDMin: 41 16:37:19 -1785.463119 0.0024 MDMin: 42 16:37:20 -1785.463121 0.0028 MDMin: 43 16:37:21 -1785.463130 0.0014 MDMin: 44 16:37:22 -1785.463140 0.0014 MDMin: 45 16:37:23 -1785.463145 0.0014 MDMin: 46 16:37:24 -1785.463144 0.0014 MDMin: 47 16:37:26 -1785.463146 0.0013 MDMin: 48 16:37:27 -1785.463157 0.0014 MDMin: 49 16:37:28 -1785.463162 0.0013 MDMin: 50 16:37:28 -1785.463164 0.0012 MDMin: 51 16:37:29 -1785.463160 0.0011 MDMin: 52 16:37:31 -1785.463153 0.0011 MDMin: 53 16:37:31 -1785.463149 0.0011 MDMin: 54 16:37:32 -1785.463138 0.0011 MDMin: 55 16:37:34 -1785.463141 0.0011 MDMin: 56 16:37:34 -1785.463135 0.0010 MDMin: 57 16:37:35 -1785.463137 0.0009 Optimization terminated successfully. Current function value: 1785.459988 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6586470321235538 Migration Energy: 0.3024950197975613 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:38 -3088.183890 0.9414 MDMin: 1 16:37:39 -3088.254457 0.8181 MDMin: 2 16:37:40 -3088.400167 0.5037 MDMin: 3 16:37:41 -3088.506078 0.1662 MDMin: 4 16:37:43 -3088.551036 0.0550 MDMin: 5 16:37:44 -3088.564952 0.0340 MDMin: 6 16:37:45 -3088.568790 0.0258 MDMin: 7 16:37:47 -3088.570232 0.0211 MDMin: 8 16:37:48 -3088.571510 0.0186 MDMin: 9 16:37:50 -3088.572647 0.0159 MDMin: 10 16:37:51 -3088.573906 0.0138 MDMin: 11 16:37:52 -3088.575395 0.0125 MDMin: 12 16:37:53 -3088.576631 0.0102 MDMin: 13 16:37:54 -3088.577231 0.0215 MDMin: 14 16:37:55 -3088.577987 0.0109 MDMin: 15 16:37:56 -3088.578211 0.0075 MDMin: 16 16:37:56 -3088.578390 0.0073 MDMin: 17 16:37:57 -3088.578656 0.0068 MDMin: 18 16:37:58 -3088.578951 0.0063 MDMin: 19 16:37:59 -3088.579212 0.0058 MDMin: 20 16:38:00 -3088.579484 0.0052 MDMin: 21 16:38:01 -3088.579724 0.0085 MDMin: 22 16:38:02 -3088.579826 0.0049 MDMin: 23 16:38:03 -3088.579859 0.0040 MDMin: 24 16:38:04 -3088.579912 0.0037 MDMin: 25 16:38:04 -3088.579947 0.0035 MDMin: 26 16:38:05 -3088.580021 0.0037 MDMin: 27 16:38:06 -3088.580126 0.0031 MDMin: 28 16:38:07 -3088.580260 0.0031 MDMin: 29 16:38:07 -3088.580316 0.0029 MDMin: 30 16:38:08 -3088.580334 0.0026 MDMin: 31 16:38:09 -3088.580360 0.0024 MDMin: 32 16:38:09 -3088.580375 0.0025 MDMin: 33 16:38:10 -3088.580392 0.0023 MDMin: 34 16:38:11 -3088.580405 0.0023 MDMin: 35 16:38:12 -3088.580432 0.0020 MDMin: 36 16:38:13 -3088.580459 0.0017 MDMin: 37 16:38:14 -3088.580471 0.0021 MDMin: 38 16:38:14 -3088.580480 0.0019 MDMin: 39 16:38:15 -3088.580486 0.0018 MDMin: 40 16:38:15 -3088.580488 0.0017 MDMin: 41 16:38:16 -3088.580493 0.0015 MDMin: 42 16:38:16 -3088.580505 0.0017 MDMin: 43 16:38:16 -3088.580527 0.0014 MDMin: 44 16:38:17 -3088.580548 0.0016 MDMin: 45 16:38:17 -3088.580571 0.0012 MDMin: 46 16:38:17 -3088.580576 0.0012 MDMin: 47 16:38:18 -3088.580589 0.0011 MDMin: 48 16:38:18 -3088.580612 0.0015 MDMin: 49 16:38:19 -3088.580613 0.0012 MDMin: 50 16:38:20 -3088.580630 0.0013 MDMin: 51 16:38:20 -3088.580632 0.0014 MDMin: 52 16:38:21 -3088.580649 0.0009 Optimization terminated successfully. Current function value: 3088.577521 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6629574082471663 Migration Energy: 0.30147606684931816 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.3043734792553323, 0.6557116835678016] [5, 0.3024950197975613, 0.6586470321235538] [6, 0.30147606684931816, 0.6629574082471663] [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: [0.3043734792553323, 0.3024950197975613] Fitting Results: (array([0.30052418, 0.24635534]), 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: [0.3024950197975613, 0.30147606684931816] Fitting Results: (array([0.30007641, 0.3023267 ]), 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: [0.3043734792553323, 0.3024950197975613, 0.30147606684931816] Fitting Results: (array([0.30032724, 0.26058874]), array([1.08668546e-08]), 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: [0.6557116835678016, 0.6586470321235538] Fitting Results: (array([ 0.66172674, -0.38496375]), 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: [0.6586470321235538, 0.6629574082471663] Fitting Results: (array([ 0.66887825, -1.27890281]), 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: [0.6557116835678016, 0.6586470321235538, 0.6629574082471663] Fitting Results: (array([ 0.66487206, -0.6122906 ]), array([2.77196641e-06]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.300076406206127, 0.00025083631570166354] Vacancy Formation Energy: [0.66887825457081, 0.004006198521413595] 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" 0.300076406206127 "source-unit" "eV" "source-std-uncert-value" 0.00025083631570166354 } "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" 4.050199627876282 "source-unit" "angstrom" } "host-b" { "source-value" 4.050199627876282 "source-unit" "angstrom" } "host-c" { "source-value" 4.050199627876282 "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" 0.66887825457081 "source-unit" "eV" "source-std-uncert-value" 0.004006198521413595 } "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" 4.050199627876282 "source-unit" "angstrom" } "host-b" { "source-value" 4.050199627876282 "source-unit" "angstrom" } "host-c" { "source-value" 4.050199627876282 "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" -14.320009058251296 "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" 4.050199627876282 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.050199627876282 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.050199627876282 "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" ] } } ]