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_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 fcc [4.0501993894577035] 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 15:00:04 -911.555268 0.937874 MDMin: 1 15:00:04 -911.625372 0.815383 MDMin: 2 15:00:05 -911.770254 0.502871 MDMin: 3 15:00:06 -911.875760 0.167251 MDMin: 4 15:00:06 -911.920549 0.055098 MDMin: 5 15:00:07 -911.934609 0.034029 MDMin: 6 15:00:07 -911.938020 0.024525 MDMin: 7 15:00:08 -911.939443 0.021086 MDMin: 8 15:00:08 -911.940617 0.018764 MDMin: 9 15:00:09 -911.941696 0.016077 MDMin: 10 15:00:09 -911.942838 0.013820 MDMin: 11 15:00:10 -911.943898 0.012416 MDMin: 12 15:00:10 -911.944831 0.010135 MDMin: 13 15:00:11 -911.945288 0.017132 MDMin: 14 15:00:11 -911.945601 0.016437 MDMin: 15 15:00:12 -911.945642 0.013361 MDMin: 16 15:00:12 -911.945732 0.006782 MDMin: 17 15:00:13 -911.945825 0.006531 MDMin: 18 15:00:13 -911.945922 0.005935 MDMin: 19 15:00:14 -911.946021 0.005798 MDMin: 20 15:00:15 -911.946110 0.005009 MDMin: 21 15:00:15 -911.946197 0.004630 MDMin: 22 15:00:16 -911.946224 0.004377 MDMin: 23 15:00:16 -911.946242 0.003855 MDMin: 24 15:00:17 -911.946267 0.003963 MDMin: 25 15:00:17 -911.946292 0.003501 MDMin: 26 15:00:18 -911.946329 0.002947 MDMin: 27 15:00:18 -911.946356 0.003048 MDMin: 28 15:00:19 -911.946385 0.002639 MDMin: 29 15:00:19 -911.946397 0.002271 MDMin: 30 15:00:20 -911.946400 0.002213 MDMin: 31 15:00:20 -911.946406 0.002335 MDMin: 32 15:00:21 -911.946411 0.002126 MDMin: 33 15:00:21 -911.946420 0.002127 MDMin: 34 15:00:22 -911.946428 0.001973 MDMin: 35 15:00:22 -911.946440 0.001956 MDMin: 36 15:00:23 -911.946447 0.002345 MDMin: 37 15:00:23 -911.946456 0.001836 MDMin: 38 15:00:24 -911.946460 0.001568 MDMin: 39 15:00:24 -911.946464 0.001308 MDMin: 40 15:00:25 -911.946467 0.001433 MDMin: 41 15:00:25 -911.946470 0.001287 MDMin: 42 15:00:26 -911.946474 0.001334 MDMin: 43 15:00:26 -911.946477 0.001218 MDMin: 44 15:00:27 -911.946480 0.001217 MDMin: 45 15:00:27 -911.946482 0.001130 MDMin: 46 15:00:28 -911.946484 0.001128 MDMin: 47 15:00:28 -911.946486 0.001068 MDMin: 48 15:00:29 -911.946488 0.001063 MDMin: 49 15:00:29 -911.946489 0.001016 MDMin: 50 15:00:30 -911.946491 0.001010 MDMin: 51 15:00:30 -911.946492 0.000977 Optimization terminated successfully. Current function value: 911.943360 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6527204414245489 Migration Energy: 0.30458014204293704 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:00:36 -1785.074731 0.941318 MDMin: 1 15:00:37 -1785.145260 0.818085 MDMin: 2 15:00:37 -1785.290839 0.503688 MDMin: 3 15:00:38 -1785.396483 0.166410 MDMin: 4 15:00:38 -1785.441181 0.054937 MDMin: 5 15:00:39 -1785.455297 0.033959 MDMin: 6 15:00:39 -1785.458887 0.025740 MDMin: 7 15:00:40 -1785.460457 0.021072 MDMin: 8 15:00:40 -1785.461692 0.018672 MDMin: 9 15:00:41 -1785.462892 0.015980 MDMin: 10 15:00:42 -1785.464144 0.013852 MDMin: 11 15:00:42 -1785.465332 0.012509 MDMin: 12 15:00:43 -1785.466400 0.010292 MDMin: 13 15:00:43 -1785.466908 0.020818 MDMin: 14 15:00:44 -1785.467391 0.016398 MDMin: 15 15:00:44 -1785.467437 0.013363 MDMin: 16 15:00:45 -1785.467545 0.007110 MDMin: 17 15:00:45 -1785.467674 0.006883 MDMin: 18 15:00:46 -1785.467810 0.006725 MDMin: 19 15:00:47 -1785.467966 0.006073 MDMin: 20 15:00:47 -1785.468137 0.005637 MDMin: 21 15:00:48 -1785.468294 0.004994 MDMin: 22 15:00:48 -1785.468420 0.008185 MDMin: 23 15:00:49 -1785.468445 0.004072 MDMin: 24 15:00:49 -1785.468486 0.004122 MDMin: 25 15:00:50 -1785.468533 0.003770 MDMin: 26 15:00:50 -1785.468586 0.003629 MDMin: 27 15:00:51 -1785.468635 0.003316 MDMin: 28 15:00:51 -1785.468680 0.003109 MDMin: 29 15:00:52 -1785.468698 0.002846 MDMin: 30 15:00:53 -1785.468717 0.002826 MDMin: 31 15:00:53 -1785.468735 0.002662 MDMin: 32 15:00:54 -1785.468761 0.002577 MDMin: 33 15:00:54 -1785.468783 0.002417 MDMin: 34 15:00:55 -1785.468809 0.002321 MDMin: 35 15:00:55 -1785.468822 0.002080 MDMin: 36 15:00:56 -1785.468829 0.001935 MDMin: 37 15:00:56 -1785.468837 0.002013 MDMin: 38 15:00:57 -1785.468847 0.001863 MDMin: 39 15:00:57 -1785.468859 0.001870 MDMin: 40 15:00:58 -1785.468871 0.001874 MDMin: 41 15:00:58 -1785.468883 0.002464 MDMin: 42 15:00:59 -1785.468893 0.002732 MDMin: 43 15:01:00 -1785.468901 0.001347 MDMin: 44 15:01:00 -1785.468904 0.001453 MDMin: 45 15:01:01 -1785.468908 0.001334 MDMin: 46 15:01:01 -1785.468912 0.001379 MDMin: 47 15:01:02 -1785.468917 0.001311 MDMin: 48 15:01:02 -1785.468921 0.001353 MDMin: 49 15:01:03 -1785.468925 0.001228 MDMin: 50 15:01:04 -1785.468928 0.001186 MDMin: 51 15:01:04 -1785.468930 0.001144 MDMin: 52 15:01:05 -1785.468933 0.001136 MDMin: 53 15:01:05 -1785.468935 0.001106 MDMin: 54 15:01:06 -1785.468938 0.001092 MDMin: 55 15:01:06 -1785.468940 0.001063 MDMin: 56 15:01:07 -1785.468942 0.001044 MDMin: 57 15:01:08 -1785.468943 0.001019 MDMin: 58 15:01:08 -1785.468945 0.001001 MDMin: 59 15:01:09 -1785.468946 0.000982 Optimization terminated successfully. Current function value: 1785.465802 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6521123893978711 Migration Energy: 0.3033778001693008 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:01:15 -3088.195809 0.941373 MDMin: 1 15:01:15 -3088.266350 0.818100 MDMin: 2 15:01:16 -3088.411935 0.503594 MDMin: 3 15:01:17 -3088.517539 0.166215 MDMin: 4 15:01:17 -3088.562168 0.054942 MDMin: 5 15:01:18 -3088.576233 0.033906 MDMin: 6 15:01:18 -3088.579857 0.025822 MDMin: 7 15:01:19 -3088.581471 0.021045 MDMin: 8 15:01:20 -3088.582724 0.018596 MDMin: 9 15:01:20 -3088.583965 0.015889 MDMin: 10 15:01:21 -3088.585255 0.013811 MDMin: 11 15:01:21 -3088.586483 0.012531 MDMin: 12 15:01:22 -3088.587586 0.010257 MDMin: 13 15:01:22 -3088.588015 0.021394 MDMin: 14 15:01:23 -3088.588647 0.011695 MDMin: 15 15:01:24 -3088.588764 0.007464 MDMin: 16 15:01:24 -3088.588904 0.007292 MDMin: 17 15:01:25 -3088.589070 0.006875 MDMin: 18 15:01:25 -3088.589264 0.006372 MDMin: 19 15:01:26 -3088.589474 0.005826 MDMin: 20 15:01:27 -3088.589688 0.005249 MDMin: 21 15:01:27 -3088.589873 0.007325 MDMin: 22 15:01:28 -3088.589958 0.005666 MDMin: 23 15:01:28 -3088.589980 0.004024 MDMin: 24 15:01:29 -3088.590016 0.004049 MDMin: 25 15:01:30 -3088.590069 0.003804 MDMin: 26 15:01:30 -3088.590131 0.003665 MDMin: 27 15:01:31 -3088.590202 0.003408 MDMin: 28 15:01:31 -3088.590277 0.003219 MDMin: 29 15:01:32 -3088.590347 0.003321 MDMin: 30 15:01:33 -3088.590395 0.002867 MDMin: 31 15:01:33 -3088.590404 0.002436 MDMin: 32 15:01:34 -3088.590420 0.002556 MDMin: 33 15:01:35 -3088.590441 0.002386 MDMin: 34 15:01:35 -3088.590466 0.002366 MDMin: 35 15:01:36 -3088.590494 0.002236 MDMin: 36 15:01:36 -3088.590525 0.002200 MDMin: 37 15:01:37 -3088.590551 0.002423 MDMin: 38 15:01:38 -3088.590569 0.001750 MDMin: 39 15:01:38 -3088.590574 0.001855 MDMin: 40 15:01:39 -3088.590584 0.001748 MDMin: 41 15:01:40 -3088.590596 0.001768 MDMin: 42 15:01:40 -3088.590609 0.001694 MDMin: 43 15:01:41 -3088.590625 0.001781 MDMin: 44 15:01:41 -3088.590639 0.002333 MDMin: 45 15:01:42 -3088.590654 0.002916 MDMin: 46 15:01:43 -3088.590663 0.001638 MDMin: 47 15:01:43 -3088.590668 0.001351 MDMin: 48 15:01:44 -3088.590672 0.001343 MDMin: 49 15:01:44 -3088.590678 0.001337 MDMin: 50 15:01:45 -3088.590683 0.001328 MDMin: 51 15:01:45 -3088.590691 0.001571 MDMin: 52 15:01:46 -3088.590697 0.001878 MDMin: 53 15:01:47 -3088.590704 0.001996 MDMin: 54 15:01:47 -3088.590708 0.001482 MDMin: 55 15:01:48 -3088.590712 0.001125 MDMin: 56 15:01:49 -3088.590714 0.001114 MDMin: 57 15:01:49 -3088.590718 0.001106 MDMin: 58 15:01:50 -3088.590720 0.001143 MDMin: 59 15:01:50 -3088.590724 0.001195 MDMin: 60 15:01:51 -3088.590726 0.001186 MDMin: 61 15:01:52 -3088.590729 0.000859 Optimization terminated successfully. Current function value: 3088.587584 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6518978541926117 Migration Energy: 0.3027536033000615 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.30458014204293704, 0.6527204414245489] [5, 0.3033778001693008, 0.6521123893978711] [6, 0.3027536033000615, 0.6518978541926117] [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: [0.30458014204293704, 0.3033778001693008] Fitting Results: (array([0.30211633, 0.15768418]), 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: [0.3033778001693008, 0.3027536033000615] Fitting Results: (array([0.30189619, 0.18520127]), 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: [0.30458014204293704, 0.3033778001693008, 0.3027536033000615] Fitting Results: (array([0.30201951, 0.16468172]), array([2.62649818e-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: [0.6527204414245489, 0.6521123893978711] Fitting Results: (array([0.65147443, 0.07974453]), 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: [0.6521123893978711, 0.6518978541926117] Fitting Results: (array([0.65160316, 0.0636533 ]), 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: [0.6527204414245489, 0.6521123893978711, 0.6518978541926117] Fitting Results: (array([0.65153105, 0.07565256]), array([8.98153099e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.30189619001813933, 0.00012331816012012276] Vacancy Formation Energy: [0.6516031629765964, 7.211301792731106e-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" 0.30189619001813933 "source-unit" "eV" "source-std-uncert-value" 0.00012331816012012276 } "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" 4.0501993894577035 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501993894577035 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501993894577035 "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" 0.6516031629765964 "source-unit" "eV" "source-std-uncert-value" 7.211301792731106e-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" 4.0501993894577035 "source-unit" "angstrom" } "host-b" { "source-value" 4.0501993894577035 "source-unit" "angstrom" } "host-c" { "source-value" 4.0501993894577035 "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" -14.320010361497662 "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" 4.0501993894577035 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0501993894577035 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0501993894577035 "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" ] } } ]