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_Landa_Wynblatt_AlPb__MO_699137396381_004 fcc [4.0310361087299995] 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 23:23:06 -854.607157 1.6732 MDMin: 1 23:23:06 -854.812078 1.3246 MDMin: 2 23:23:06 -855.139919 0.5462 MDMin: 3 23:23:06 -855.264975 0.1768 MDMin: 4 23:23:06 -855.297296 0.1282 MDMin: 5 23:23:06 -855.316075 0.0982 MDMin: 6 23:23:06 -855.328356 0.0734 MDMin: 7 23:23:06 -855.333577 0.0852 MDMin: 8 23:23:07 -855.337847 0.0482 MDMin: 9 23:23:07 -855.339550 0.0458 MDMin: 10 23:23:07 -855.341214 0.0437 MDMin: 11 23:23:07 -855.342633 0.0707 MDMin: 12 23:23:07 -855.343445 0.0600 MDMin: 13 23:23:07 -855.343939 0.0264 MDMin: 14 23:23:07 -855.344542 0.0238 MDMin: 15 23:23:07 -855.345251 0.0211 MDMin: 16 23:23:08 -855.345984 0.0230 MDMin: 17 23:23:08 -855.346567 0.0427 MDMin: 18 23:23:08 -855.346786 0.0156 MDMin: 19 23:23:08 -855.346985 0.0134 MDMin: 20 23:23:08 -855.347237 0.0122 MDMin: 21 23:23:08 -855.347525 0.0111 MDMin: 22 23:23:08 -855.347817 0.0116 MDMin: 23 23:23:08 -855.348032 0.0245 MDMin: 24 23:23:08 -855.348091 0.0076 MDMin: 25 23:23:09 -855.348177 0.0070 MDMin: 26 23:23:09 -855.348283 0.0063 MDMin: 27 23:23:09 -855.348402 0.0055 MDMin: 28 23:23:09 -855.348523 0.0046 MDMin: 29 23:23:09 -855.348636 0.0080 MDMin: 30 23:23:09 -855.348702 0.0269 MDMin: 31 23:23:09 -855.348705 0.0195 MDMin: 32 23:23:09 -855.348716 0.0029 MDMin: 33 23:23:10 -855.348735 0.0027 MDMin: 34 23:23:10 -855.348758 0.0024 MDMin: 35 23:23:10 -855.348783 0.0025 MDMin: 36 23:23:10 -855.348807 0.0056 MDMin: 37 23:23:10 -855.348817 0.0041 MDMin: 38 23:23:10 -855.348822 0.0017 MDMin: 39 23:23:10 -855.348830 0.0015 MDMin: 40 23:23:10 -855.348841 0.0014 MDMin: 41 23:23:10 -855.348854 0.0013 MDMin: 42 23:23:11 -855.348868 0.0019 MDMin: 43 23:23:11 -855.348880 0.0047 MDMin: 44 23:23:11 -855.348882 0.0013 MDMin: 45 23:23:11 -855.348888 0.0009 Optimization terminated successfully. Current function value: 855.343938 Iterations: 15 Function evaluations: 30 Formation Energy: 0.674393909204 Migration Energy: 0.598098871947 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 23:23:13 -1674.270858 1.6756 MDMin: 1 23:23:13 -1674.476351 1.3262 MDMin: 2 23:23:14 -1674.804919 0.5461 MDMin: 3 23:23:14 -1674.930163 0.1773 MDMin: 4 23:23:14 -1674.962658 0.1292 MDMin: 5 23:23:14 -1674.981726 0.0991 MDMin: 6 23:23:14 -1674.994467 0.0745 MDMin: 7 23:23:15 -1675.000236 0.0844 MDMin: 8 23:23:15 -1675.004690 0.0553 MDMin: 9 23:23:15 -1675.006483 0.0459 MDMin: 10 23:23:15 -1675.008230 0.0385 MDMin: 11 23:23:15 -1675.009859 0.0635 MDMin: 12 23:23:15 -1675.010962 0.0738 MDMin: 13 23:23:16 -1675.011535 0.0269 MDMin: 14 23:23:16 -1675.012192 0.0246 MDMin: 15 23:23:16 -1675.012979 0.0218 MDMin: 16 23:23:16 -1675.013823 0.0219 MDMin: 17 23:23:16 -1675.014559 0.0413 MDMin: 18 23:23:17 -1675.014923 0.0283 MDMin: 19 23:23:17 -1675.015134 0.0141 MDMin: 20 23:23:17 -1675.015428 0.0130 MDMin: 21 23:23:17 -1675.015792 0.0117 MDMin: 22 23:23:17 -1675.016198 0.0104 MDMin: 23 23:23:17 -1675.016608 0.0120 MDMin: 24 23:23:18 -1675.016927 0.0296 MDMin: 25 23:23:18 -1675.016990 0.0070 MDMin: 26 23:23:18 -1675.017097 0.0064 MDMin: 27 23:23:18 -1675.017227 0.0060 MDMin: 28 23:23:18 -1675.017370 0.0060 MDMin: 29 23:23:19 -1675.017506 0.0106 MDMin: 30 23:23:19 -1675.017580 0.0136 MDMin: 31 23:23:19 -1675.017601 0.0048 MDMin: 32 23:23:19 -1675.017642 0.0039 MDMin: 33 23:23:19 -1675.017692 0.0036 MDMin: 34 23:23:19 -1675.017751 0.0035 MDMin: 35 23:23:20 -1675.017812 0.0050 MDMin: 36 23:23:20 -1675.017860 0.0081 MDMin: 37 23:23:20 -1675.017878 0.0026 MDMin: 38 23:23:20 -1675.017899 0.0023 MDMin: 39 23:23:20 -1675.017925 0.0022 MDMin: 40 23:23:20 -1675.017956 0.0021 MDMin: 41 23:23:21 -1675.017988 0.0029 MDMin: 42 23:23:21 -1675.018015 0.0059 MDMin: 43 23:23:21 -1675.018024 0.0016 MDMin: 44 23:23:21 -1675.018035 0.0014 MDMin: 45 23:23:21 -1675.018048 0.0013 MDMin: 46 23:23:22 -1675.018065 0.0013 MDMin: 47 23:23:22 -1675.018083 0.0016 MDMin: 48 23:23:22 -1675.018100 0.0040 MDMin: 49 23:23:22 -1675.018106 0.0016 MDMin: 50 23:23:22 -1675.018110 0.0008 Optimization terminated successfully. Current function value: 1675.013132 Iterations: 15 Function evaluations: 30 Formation Energy: 0.673306470659 Migration Energy: 0.594342676449 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:23:25 -2897.048562 1.6765 MDMin: 1 23:23:25 -2897.254262 1.3268 MDMin: 2 23:23:26 -2897.583069 0.5461 MDMin: 3 23:23:26 -2897.708366 0.1774 MDMin: 4 23:23:26 -2897.740869 0.1294 MDMin: 5 23:23:27 -2897.759976 0.0993 MDMin: 6 23:23:27 -2897.772779 0.0747 MDMin: 7 23:23:27 -2897.778663 0.0842 MDMin: 8 23:23:27 -2897.783169 0.0568 MDMin: 9 23:23:28 -2897.784993 0.0456 MDMin: 10 23:23:28 -2897.786772 0.0376 MDMin: 11 23:23:28 -2897.788466 0.0620 MDMin: 12 23:23:29 -2897.789658 0.0765 MDMin: 13 23:23:29 -2897.790268 0.0270 MDMin: 14 23:23:29 -2897.790943 0.0248 MDMin: 15 23:23:30 -2897.791754 0.0220 MDMin: 16 23:23:30 -2897.792632 0.0219 MDMin: 17 23:23:30 -2897.793417 0.0405 MDMin: 18 23:23:30 -2897.793839 0.0319 MDMin: 19 23:23:31 -2897.794072 0.0144 MDMin: 20 23:23:31 -2897.794395 0.0132 MDMin: 21 23:23:31 -2897.794798 0.0120 MDMin: 22 23:23:32 -2897.795252 0.0107 MDMin: 23 23:23:32 -2897.795717 0.0129 MDMin: 24 23:23:32 -2897.796088 0.0307 MDMin: 25 23:23:33 -2897.796175 0.0070 MDMin: 26 23:23:33 -2897.796300 0.0066 MDMin: 27 23:23:33 -2897.796460 0.0060 MDMin: 28 23:23:33 -2897.796645 0.0054 MDMin: 29 23:23:34 -2897.796845 0.0048 MDMin: 30 23:23:34 -2897.797048 0.0054 MDMin: 31 23:23:34 -2897.797230 0.0175 MDMin: 32 23:23:35 -2897.797285 0.0149 MDMin: 33 23:23:35 -2897.797293 0.0112 MDMin: 34 23:23:35 -2897.797314 0.0033 MDMin: 35 23:23:36 -2897.797352 0.0027 MDMin: 36 23:23:36 -2897.797399 0.0026 MDMin: 37 23:23:36 -2897.797455 0.0027 MDMin: 38 23:23:36 -2897.797515 0.0036 MDMin: 39 23:23:37 -2897.797572 0.0084 MDMin: 40 23:23:37 -2897.797600 0.0078 MDMin: 41 23:23:37 -2897.797609 0.0027 MDMin: 42 23:23:38 -2897.797626 0.0017 MDMin: 43 23:23:38 -2897.797649 0.0015 MDMin: 44 23:23:38 -2897.797675 0.0017 MDMin: 45 23:23:39 -2897.797705 0.0021 MDMin: 46 23:23:39 -2897.797734 0.0046 MDMin: 47 23:23:39 -2897.797750 0.0061 MDMin: 48 23:23:39 -2897.797755 0.0017 MDMin: 49 23:23:40 -2897.797765 0.0010 MDMin: 50 23:23:40 -2897.797776 0.0022 MDMin: 51 23:23:40 -2897.797791 0.0022 MDMin: 52 23:23:41 -2897.797807 0.0021 MDMin: 53 23:23:41 -2897.797820 0.0033 MDMin: 54 23:23:41 -2897.797829 0.0028 MDMin: 55 23:23:42 -2897.797834 0.0008 Optimization terminated successfully. Current function value: 2897.792822 Iterations: 15 Function evaluations: 30 Formation Energy: 0.67290283894 Migration Energy: 0.593020189083 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5980988719469451, 0.6743939092039] [5, 0.5943426764488322, 0.6733064706588721] [6, 0.5930201890832905, 0.6729028389404448] [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: [0.5980988719469451, 0.5943426764488322] Fitting Results: (array([0.59040175, 0.4926158 ]), 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: [0.5943426764488322, 0.5930201890832905] Fitting Results: (array([0.59120359, 0.39238636]), 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: [0.5980988719469451, 0.5943426764488322, 0.5930201890832905] Fitting Results: (array([0.59075441, 0.46712766]), array([3.48467884e-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: [0.6743939092039, 0.6733064706588721] Fitting Results: (array([0.67216555, 0.14261489]), 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: [0.6733064706588721, 0.6729028389404448] Fitting Results: (array([0.6723484 , 0.11975886]), 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: [0.6743939092039, 0.6733064706588721, 0.6729028389404448] Fitting Results: (array([0.67224597, 0.13680265]), array([1.81206476e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5912035855591947, 0.00045748671489039564] Vacancy Formation Energy: [0.6723483997667812, 0.00011941071644695997] FIRE Uncertainty: 6.13767278992e-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" 0.5912035855591947 "source-unit" "eV" "source-std-uncert-value" 0.00045748671489039564 } "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" 4.0310361087299995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0310361087299995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0310361087299995 "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" 0.6723483997667812 "source-unit" "eV" "source-std-uncert-value" 0.00011941071644695997 } "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" 4.0310361087299995 "source-unit" "angstrom" } "host-b" { "source-value" 4.0310361087299995 "source-unit" "angstrom" } "host-c" { "source-value" 4.0310361087299995 "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" -13.43712048881845 "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" 4.0310361087299995 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0310361087299995 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0310361087299995 "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" ] } } ]