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_Mishin_Mehl_NiAl__MO_109933561507_004 fcc [4.05152635574] 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 05:44:56 -854.227654 2.6702 MDMin: 1 05:44:56 -854.695567 1.6711 MDMin: 2 05:44:56 -855.087609 0.3460 MDMin: 3 05:44:56 -855.158944 0.2967 MDMin: 4 05:44:56 -855.183625 0.1571 MDMin: 5 05:44:56 -855.197471 0.1027 MDMin: 6 05:44:57 -855.204643 0.0578 MDMin: 7 05:44:57 -855.209909 0.0752 MDMin: 8 05:44:57 -855.212791 0.0929 MDMin: 9 05:44:57 -855.215737 0.0378 MDMin: 10 05:44:57 -855.217146 0.0349 MDMin: 11 05:44:57 -855.218624 0.0508 MDMin: 12 05:44:57 -855.219768 0.0687 MDMin: 13 05:44:57 -855.220251 0.0352 MDMin: 14 05:44:57 -855.220719 0.0233 MDMin: 15 05:44:57 -855.221292 0.0254 MDMin: 16 05:44:58 -855.221858 0.0386 MDMin: 17 05:44:58 -855.222212 0.0330 MDMin: 18 05:44:58 -855.222413 0.0111 MDMin: 19 05:44:58 -855.222690 0.0108 MDMin: 20 05:44:58 -855.223026 0.0120 MDMin: 21 05:44:58 -855.223325 0.0249 MDMin: 22 05:44:58 -855.223446 0.0140 MDMin: 23 05:44:58 -855.223534 0.0067 MDMin: 24 05:44:58 -855.223667 0.0066 MDMin: 25 05:44:58 -855.223831 0.0090 MDMin: 26 05:44:58 -855.223977 0.0215 MDMin: 27 05:44:59 -855.224025 0.0075 MDMin: 28 05:44:59 -855.224063 0.0046 MDMin: 29 05:44:59 -855.224123 0.0039 MDMin: 30 05:44:59 -855.224199 0.0044 MDMin: 31 05:44:59 -855.224275 0.0098 MDMin: 32 05:44:59 -855.224306 0.0106 MDMin: 33 05:44:59 -855.224313 0.0058 MDMin: 34 05:44:59 -855.224334 0.0032 MDMin: 35 05:44:59 -855.224356 0.0033 MDMin: 36 05:44:59 -855.224381 0.0036 MDMin: 37 05:44:59 -855.224402 0.0049 MDMin: 38 05:45:00 -855.224414 0.0027 MDMin: 39 05:45:00 -855.224425 0.0022 MDMin: 40 05:45:00 -855.224440 0.0021 MDMin: 41 05:45:00 -855.224455 0.0031 MDMin: 42 05:45:00 -855.224465 0.0030 MDMin: 43 05:45:00 -855.224471 0.0015 MDMin: 44 05:45:00 -855.224479 0.0013 MDMin: 45 05:45:00 -855.224490 0.0014 MDMin: 46 05:45:00 -855.224502 0.0024 MDMin: 47 05:45:00 -855.224507 0.0022 MDMin: 48 05:45:01 -855.224510 0.0010 Optimization terminated successfully. Current function value: 855.219851 Iterations: 15 Function evaluations: 30 Formation Energy: 1.26203241115 Migration Energy: 0.873333539881 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 05:45:03 -1674.598684 2.6705 MDMin: 1 05:45:04 -1675.066675 1.6711 MDMin: 2 05:45:04 -1675.458700 0.3462 MDMin: 3 05:45:04 -1675.530033 0.2968 MDMin: 4 05:45:04 -1675.554665 0.1570 MDMin: 5 05:45:05 -1675.568546 0.1018 MDMin: 6 05:45:05 -1675.575687 0.0576 MDMin: 7 05:45:05 -1675.580870 0.0757 MDMin: 8 05:45:05 -1675.583662 0.0926 MDMin: 9 05:45:05 -1675.586540 0.0367 MDMin: 10 05:45:06 -1675.587968 0.0343 MDMin: 11 05:45:06 -1675.589505 0.0507 MDMin: 12 05:45:06 -1675.590713 0.0709 MDMin: 13 05:45:06 -1675.591226 0.0359 MDMin: 14 05:45:06 -1675.591739 0.0241 MDMin: 15 05:45:06 -1675.592382 0.0261 MDMin: 16 05:45:07 -1675.593044 0.0406 MDMin: 17 05:45:07 -1675.593493 0.0375 MDMin: 18 05:45:07 -1675.593751 0.0130 MDMin: 19 05:45:07 -1675.594096 0.0132 MDMin: 20 05:45:07 -1675.594525 0.0142 MDMin: 21 05:45:08 -1675.594932 0.0290 MDMin: 22 05:45:08 -1675.595139 0.0209 MDMin: 23 05:45:08 -1675.595268 0.0078 MDMin: 24 05:45:08 -1675.595470 0.0079 MDMin: 25 05:45:08 -1675.595731 0.0111 MDMin: 26 05:45:08 -1675.595993 0.0265 MDMin: 27 05:45:09 -1675.596114 0.0221 MDMin: 28 05:45:09 -1675.596162 0.0057 MDMin: 29 05:45:09 -1675.596269 0.0059 MDMin: 30 05:45:09 -1675.596410 0.0071 MDMin: 31 05:45:09 -1675.596556 0.0182 MDMin: 32 05:45:10 -1675.596633 0.0183 MDMin: 33 05:45:10 -1675.596660 0.0043 MDMin: 34 05:45:10 -1675.596721 0.0047 MDMin: 35 05:45:10 -1675.596799 0.0058 MDMin: 36 05:45:10 -1675.596876 0.0138 MDMin: 37 05:45:10 -1675.596916 0.0100 MDMin: 38 05:45:11 -1675.596936 0.0032 MDMin: 39 05:45:11 -1675.596974 0.0029 MDMin: 40 05:45:11 -1675.597024 0.0028 MDMin: 41 05:45:11 -1675.597085 0.0023 MDMin: 42 05:45:11 -1675.597147 0.0042 MDMin: 43 05:45:12 -1675.597179 0.0092 MDMin: 44 05:45:12 -1675.597182 0.0055 MDMin: 45 05:45:12 -1675.597195 0.0028 MDMin: 46 05:45:12 -1675.597203 0.0018 MDMin: 47 05:45:12 -1675.597217 0.0017 MDMin: 48 05:45:12 -1675.597236 0.0017 MDMin: 49 05:45:13 -1675.597259 0.0016 MDMin: 50 05:45:13 -1675.597280 0.0040 MDMin: 51 05:45:13 -1675.597286 0.0012 MDMin: 52 05:45:13 -1675.597292 0.0012 MDMin: 53 05:45:13 -1675.597301 0.0011 MDMin: 54 05:45:14 -1675.597313 0.0012 MDMin: 55 05:45:14 -1675.597326 0.0018 MDMin: 56 05:45:14 -1675.597331 0.0015 MDMin: 57 05:45:14 -1675.597333 0.0009 Optimization terminated successfully. Current function value: 1675.592621 Iterations: 15 Function evaluations: 30 Formation Energy: 1.26196892697 Migration Energy: 0.871892398745 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 05:45:18 -2898.431215 2.6705 MDMin: 1 05:45:18 -2898.899212 1.6711 MDMin: 2 05:45:19 -2899.291240 0.3462 MDMin: 3 05:45:19 -2899.362568 0.2968 MDMin: 4 05:45:19 -2899.387193 0.1570 MDMin: 5 05:45:20 -2899.401062 0.1017 MDMin: 6 05:45:20 -2899.408202 0.0575 MDMin: 7 05:45:21 -2899.413393 0.0756 MDMin: 8 05:45:21 -2899.416183 0.0925 MDMin: 9 05:45:21 -2899.419060 0.0366 MDMin: 10 05:45:21 -2899.420478 0.0342 MDMin: 11 05:45:22 -2899.421999 0.0505 MDMin: 12 05:45:22 -2899.423190 0.0705 MDMin: 13 05:45:22 -2899.423693 0.0352 MDMin: 14 05:45:23 -2899.424205 0.0240 MDMin: 15 05:45:23 -2899.424846 0.0261 MDMin: 16 05:45:23 -2899.425504 0.0405 MDMin: 17 05:45:24 -2899.425952 0.0371 MDMin: 18 05:45:24 -2899.426217 0.0132 MDMin: 19 05:45:24 -2899.426569 0.0136 MDMin: 20 05:45:24 -2899.427010 0.0145 MDMin: 21 05:45:25 -2899.427434 0.0292 MDMin: 22 05:45:25 -2899.427662 0.0217 MDMin: 23 05:45:25 -2899.427806 0.0083 MDMin: 24 05:45:26 -2899.428027 0.0080 MDMin: 25 05:45:26 -2899.428315 0.0123 MDMin: 26 05:45:26 -2899.428607 0.0276 MDMin: 27 05:45:27 -2899.428752 0.0231 MDMin: 28 05:45:27 -2899.428819 0.0059 MDMin: 29 05:45:27 -2899.428953 0.0056 MDMin: 30 05:45:27 -2899.429139 0.0053 MDMin: 31 05:45:28 -2899.429355 0.0129 MDMin: 32 05:45:28 -2899.429531 0.0327 MDMin: 33 05:45:28 -2899.429568 0.0048 MDMin: 34 05:45:29 -2899.429653 0.0052 MDMin: 35 05:45:29 -2899.429759 0.0082 MDMin: 36 05:45:29 -2899.429860 0.0184 MDMin: 37 05:45:30 -2899.429906 0.0094 MDMin: 38 05:45:30 -2899.429940 0.0038 MDMin: 39 05:45:30 -2899.429994 0.0031 MDMin: 40 05:45:30 -2899.430066 0.0050 MDMin: 41 05:45:31 -2899.430144 0.0104 MDMin: 42 05:45:31 -2899.430189 0.0138 MDMin: 43 05:45:31 -2899.430203 0.0037 MDMin: 44 05:45:32 -2899.430237 0.0028 MDMin: 45 05:45:32 -2899.430280 0.0049 MDMin: 46 05:45:32 -2899.430323 0.0081 MDMin: 47 05:45:33 -2899.430348 0.0074 MDMin: 48 05:45:33 -2899.430364 0.0020 MDMin: 49 05:45:33 -2899.430388 0.0023 MDMin: 50 05:45:34 -2899.430420 0.0020 MDMin: 51 05:45:34 -2899.430457 0.0050 MDMin: 52 05:45:34 -2899.430483 0.0081 MDMin: 53 05:45:34 -2899.430490 0.0018 MDMin: 54 05:45:35 -2899.430506 0.0020 MDMin: 55 05:45:35 -2899.430526 0.0024 MDMin: 56 05:45:35 -2899.430546 0.0047 MDMin: 57 05:45:36 -2899.430557 0.0030 MDMin: 58 05:45:36 -2899.430565 0.0016 MDMin: 59 05:45:36 -2899.430577 0.0013 MDMin: 60 05:45:37 -2899.430593 0.0018 MDMin: 61 05:45:37 -2899.430609 0.0031 MDMin: 62 05:45:37 -2899.430618 0.0032 MDMin: 63 05:45:37 -2899.430623 0.0011 MDMin: 64 05:45:38 -2899.430631 0.0011 MDMin: 65 05:45:38 -2899.430643 0.0010 MDMin: 66 05:45:38 -2899.430658 0.0009 Optimization terminated successfully. Current function value: 2899.425918 Iterations: 15 Function evaluations: 30 Formation Energy: 1.26195810592 Migration Energy: 0.871150562537 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8733335398814006, 1.2620324111504715] [5, 0.8718923987446487, 1.2619689269718037] [6, 0.8711505625369682, 1.2619581059170741] [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: [0.8733335398814006, 0.8718923987446487] Fitting Results: (array([0.87038038, 0.18900212]), 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: [0.8718923987446487, 0.8711505625369682] Fitting Results: (array([0.87013156, 0.22010525]), 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: [0.8733335398814006, 0.8718923987446487, 0.8711505625369682] Fitting Results: (array([0.87027095, 0.19691158]), array([3.35567881e-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: [1.2620324111504715, 1.2619689269718037] Fitting Results: (array([1.26190232, 0.00832579]), 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: [1.2619689269718037, 1.2619581059170741] Fitting Results: (array([1.26194324, 0.00321064]), 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: [1.2620324111504715, 1.2619689269718037, 1.2619581059170741] Fitting Results: (array([1.26192032, 0.00702502]), array([9.07588752e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8701315567571873, 0.00014024966170652945] Vacancy Formation Energy: [1.2619432418309073, 2.5413729001679104e-05] FIRE Uncertainty: 1.09711286314e-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" 0.8701315567571873 "source-unit" "eV" "source-std-uncert-value" 0.00014024966170652945 } "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" 4.05152635574 "source-unit" "angstrom" } "host-b" { "source-value" 4.05152635574 "source-unit" "angstrom" } "host-c" { "source-value" 4.05152635574 "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" 1.2619432418309073 "source-unit" "eV" "source-std-uncert-value" 2.5413729001679104e-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" 4.05152635574 "source-unit" "angstrom" } "host-b" { "source-value" 4.05152635574 "source-unit" "angstrom" } "host-c" { "source-value" 4.05152635574 "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" -13.44870927949665 "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" 4.05152635574 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.05152635574 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.05152635574 "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" ] } } ]