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_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005 fcc [4.051526293158533] 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 16:35:54 -854.227019 2.6714 MDMin: 1 16:35:54 -854.695314 1.6717 MDMin: 2 16:35:55 -855.087529 0.3462 MDMin: 3 16:35:56 -855.158902 0.2967 MDMin: 4 16:35:56 -855.183618 0.1574 MDMin: 5 16:35:57 -855.197501 0.1034 MDMin: 6 16:35:58 -855.204619 0.0578 MDMin: 7 16:35:59 -855.209895 0.0780 MDMin: 8 16:36:00 -855.212824 0.0933 MDMin: 9 16:36:01 -855.215674 0.0382 MDMin: 10 16:36:02 -855.217092 0.0355 MDMin: 11 16:36:03 -855.218567 0.0527 MDMin: 12 16:36:04 -855.219702 0.0693 MDMin: 13 16:36:05 -855.220183 0.0350 MDMin: 14 16:36:05 -855.220659 0.0234 MDMin: 15 16:36:06 -855.221239 0.0261 MDMin: 16 16:36:07 -855.221805 0.0399 MDMin: 17 16:36:08 -855.222152 0.0320 MDMin: 18 16:36:09 -855.222355 0.0112 MDMin: 19 16:36:10 -855.222634 0.0108 MDMin: 20 16:36:12 -855.222973 0.0125 MDMin: 21 16:36:12 -855.223270 0.0260 MDMin: 22 16:36:13 -855.223387 0.0123 MDMin: 23 16:36:14 -855.223482 0.0070 MDMin: 24 16:36:15 -855.223621 0.0067 MDMin: 25 16:36:16 -855.223786 0.0101 MDMin: 26 16:36:17 -855.223921 0.0212 MDMin: 27 16:36:18 -855.223963 0.0048 MDMin: 28 16:36:19 -855.224019 0.0048 MDMin: 29 16:36:20 -855.224095 0.0044 MDMin: 30 16:36:21 -855.224176 0.0094 MDMin: 31 16:36:22 -855.224223 0.0121 MDMin: 32 16:36:23 -855.224235 0.0036 MDMin: 33 16:36:24 -855.224265 0.0039 MDMin: 34 16:36:26 -855.224298 0.0043 MDMin: 35 16:36:28 -855.224326 0.0063 MDMin: 36 16:36:29 -855.224341 0.0031 MDMin: 37 16:36:30 -855.224356 0.0026 MDMin: 38 16:36:31 -855.224375 0.0024 MDMin: 39 16:36:31 -855.224395 0.0039 MDMin: 40 16:36:31 -855.224408 0.0036 MDMin: 41 16:36:32 -855.224415 0.0017 MDMin: 42 16:36:33 -855.224425 0.0015 MDMin: 43 16:36:34 -855.224439 0.0016 MDMin: 44 16:36:35 -855.224454 0.0027 MDMin: 45 16:36:36 -855.224461 0.0031 MDMin: 46 16:36:37 -855.224464 0.0013 MDMin: 47 16:36:38 -855.224470 0.0010 MDMin: 48 16:36:40 -855.224477 0.0013 MDMin: 49 16:36:41 -855.224484 0.0016 MDMin: 50 16:36:42 -855.224489 0.0014 MDMin: 51 16:36:42 -855.224493 0.0008 Optimization terminated successfully. Current function value: 855.219860 Iterations: 15 Function evaluations: 30 Formation Energy: 1.262037150789979 Migration Energy: 0.8733198353273792 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:36:48 -1674.598128 2.6714 MDMin: 1 16:36:49 -1675.066409 1.6715 MDMin: 2 16:36:50 -1675.458590 0.3465 MDMin: 3 16:36:51 -1675.529988 0.2970 MDMin: 4 16:36:53 -1675.554659 0.1574 MDMin: 5 16:36:54 -1675.568581 0.1024 MDMin: 6 16:36:55 -1675.575669 0.0576 MDMin: 7 16:36:57 -1675.580865 0.0786 MDMin: 8 16:36:59 -1675.583700 0.0931 MDMin: 9 16:36:59 -1675.586464 0.0369 MDMin: 10 16:37:00 -1675.587889 0.0347 MDMin: 11 16:37:01 -1675.589421 0.0524 MDMin: 12 16:37:03 -1675.590621 0.0716 MDMin: 13 16:37:04 -1675.591127 0.0355 MDMin: 14 16:37:06 -1675.591646 0.0241 MDMin: 15 16:37:07 -1675.592294 0.0268 MDMin: 16 16:37:08 -1675.592955 0.0419 MDMin: 17 16:37:09 -1675.593393 0.0366 MDMin: 18 16:37:10 -1675.593650 0.0128 MDMin: 19 16:37:11 -1675.593997 0.0131 MDMin: 20 16:37:12 -1675.594429 0.0145 MDMin: 21 16:37:13 -1675.594835 0.0299 MDMin: 22 16:37:14 -1675.595034 0.0194 MDMin: 23 16:37:16 -1675.595167 0.0080 MDMin: 24 16:37:18 -1675.595372 0.0079 MDMin: 25 16:37:18 -1675.595637 0.0108 MDMin: 26 16:37:19 -1675.595899 0.0259 MDMin: 27 16:37:20 -1675.596019 0.0203 MDMin: 28 16:37:21 -1675.596070 0.0058 MDMin: 29 16:37:22 -1675.596179 0.0057 MDMin: 30 16:37:23 -1675.596325 0.0060 MDMin: 31 16:37:24 -1675.596483 0.0160 MDMin: 32 16:37:25 -1675.596575 0.0229 MDMin: 33 16:37:26 -1675.596597 0.0077 MDMin: 34 16:37:27 -1675.596655 0.0080 MDMin: 35 16:37:28 -1675.596714 0.0073 MDMin: 36 16:37:29 -1675.596769 0.0095 MDMin: 37 16:37:30 -1675.596812 0.0071 MDMin: 38 16:37:31 -1675.596849 0.0060 MDMin: 39 16:37:31 -1675.596887 0.0047 MDMin: 40 16:37:32 -1675.596927 0.0066 MDMin: 41 16:37:33 -1675.596960 0.0063 MDMin: 42 16:37:35 -1675.596986 0.0052 MDMin: 43 16:37:36 -1675.597009 0.0032 MDMin: 44 16:37:37 -1675.597035 0.0041 MDMin: 45 16:37:38 -1675.597061 0.0044 MDMin: 46 16:37:40 -1675.597081 0.0051 MDMin: 47 16:37:41 -1675.597096 0.0025 MDMin: 48 16:37:42 -1675.597112 0.0026 MDMin: 49 16:37:43 -1675.597130 0.0025 MDMin: 50 16:37:45 -1675.597148 0.0041 MDMin: 51 16:37:46 -1675.597160 0.0029 MDMin: 52 16:37:47 -1675.597169 0.0019 MDMin: 53 16:37:48 -1675.597181 0.0015 MDMin: 54 16:37:49 -1675.597194 0.0023 MDMin: 55 16:37:49 -1675.597206 0.0029 MDMin: 56 16:37:50 -1675.597213 0.0021 MDMin: 57 16:37:51 -1675.597220 0.0012 MDMin: 58 16:37:52 -1675.597228 0.0014 MDMin: 59 16:37:53 -1675.597238 0.0014 MDMin: 60 16:37:53 -1675.597247 0.0025 MDMin: 61 16:37:54 -1675.597252 0.0010 MDMin: 62 16:37:55 -1675.597257 0.0010 MDMin: 63 16:37:56 -1675.597263 0.0009 Optimization terminated successfully. Current function value: 1675.592633 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2619782383360416 Migration Energy: 0.8718712472552852 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:37:59 -2898.430658 2.6715 MDMin: 1 16:38:00 -2898.898958 1.6715 MDMin: 2 16:38:01 -2899.291151 0.3464 MDMin: 3 16:38:02 -2899.362540 0.2970 MDMin: 4 16:38:02 -2899.387199 0.1574 MDMin: 5 16:38:03 -2899.401107 0.1023 MDMin: 6 16:38:03 -2899.408192 0.0575 MDMin: 7 16:38:04 -2899.413394 0.0784 MDMin: 8 16:38:04 -2899.416225 0.0930 MDMin: 9 16:38:04 -2899.419006 0.0369 MDMin: 10 16:38:04 -2899.420430 0.0347 MDMin: 11 16:38:05 -2899.421949 0.0525 MDMin: 12 16:38:05 -2899.423128 0.0712 MDMin: 13 16:38:06 -2899.423626 0.0347 MDMin: 14 16:38:07 -2899.424146 0.0241 MDMin: 15 16:38:08 -2899.424795 0.0270 MDMin: 16 16:38:09 -2899.425453 0.0421 MDMin: 17 16:38:10 -2899.425889 0.0360 MDMin: 18 16:38:11 -2899.426153 0.0130 MDMin: 19 16:38:12 -2899.426509 0.0135 MDMin: 20 16:38:13 -2899.426954 0.0149 MDMin: 21 16:38:13 -2899.427377 0.0302 MDMin: 22 16:38:15 -2899.427595 0.0201 MDMin: 23 16:38:16 -2899.427744 0.0082 MDMin: 24 16:38:16 -2899.427969 0.0081 MDMin: 25 16:38:17 -2899.428260 0.0121 MDMin: 26 16:38:17 -2899.428551 0.0272 MDMin: 27 16:38:17 -2899.428695 0.0212 MDMin: 28 16:38:18 -2899.428766 0.0059 MDMin: 29 16:38:19 -2899.428902 0.0057 MDMin: 30 16:38:19 -2899.429092 0.0053 MDMin: 31 16:38:20 -2899.429318 0.0072 MDMin: 32 16:38:21 -2899.429542 0.0236 MDMin: 33 16:38:22 -2899.429617 0.0229 MDMin: 34 16:38:22 -2899.429635 0.0125 MDMin: 35 16:38:23 -2899.429691 0.0064 MDMin: 36 16:38:24 -2899.429757 0.0072 MDMin: 37 16:38:24 -2899.429833 0.0083 MDMin: 38 16:38:25 -2899.429902 0.0126 MDMin: 39 16:38:25 -2899.429948 0.0079 MDMin: 40 16:38:25 -2899.429988 0.0053 MDMin: 41 16:38:25 -2899.430037 0.0044 MDMin: 42 16:38:26 -2899.430093 0.0076 MDMin: 43 16:38:26 -2899.430142 0.0093 MDMin: 44 16:38:26 -2899.430171 0.0056 MDMin: 45 16:38:27 -2899.430200 0.0030 MDMin: 46 16:38:27 -2899.430236 0.0040 MDMin: 47 16:38:27 -2899.430277 0.0054 MDMin: 48 16:38:27 -2899.430310 0.0076 MDMin: 49 16:38:27 -2899.430328 0.0027 MDMin: 50 16:38:27 -2899.430350 0.0025 MDMin: 51 16:38:28 -2899.430378 0.0025 MDMin: 52 16:38:28 -2899.430408 0.0050 MDMin: 53 16:38:29 -2899.430430 0.0052 MDMin: 54 16:38:29 -2899.430441 0.0020 MDMin: 55 16:38:30 -2899.430457 0.0017 MDMin: 56 16:38:30 -2899.430479 0.0020 MDMin: 57 16:38:30 -2899.430504 0.0034 MDMin: 58 16:38:31 -2899.430521 0.0050 MDMin: 59 16:38:32 -2899.430527 0.0014 MDMin: 60 16:38:32 -2899.430539 0.0013 MDMin: 61 16:38:33 -2899.430556 0.0014 MDMin: 62 16:38:33 -2899.430576 0.0015 MDMin: 63 16:38:33 -2899.430596 0.0051 MDMin: 64 16:38:33 -2899.430602 0.0015 MDMin: 65 16:38:34 -2899.430606 0.0011 MDMin: 66 16:38:34 -2899.430614 0.0010 MDMin: 67 16:38:34 -2899.430625 0.0010 MDMin: 68 16:38:35 -2899.430639 0.0009 Optimization terminated successfully. Current function value: 2899.425928 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2619690771048226 Migration Energy: 0.871129703078168 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.8733198353273792, 1.262037150789979] [5, 0.8718712472552852, 1.2619782383360416] [6, 0.871129703078168, 1.2619690771048226] [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: [0.8733198353273792, 0.8718712472552852] Fitting Results: (array([0.87035142, 0.18997876]), 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: [0.8718712472552852, 0.871129703078168] Fitting Results: (array([0.8701111, 0.2200186]), 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: [0.8733198353273792, 0.8718712472552852, 0.871129703078168] Fitting Results: (array([0.87024572, 0.19761783]), array([3.13016564e-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: [1.262037150789979, 1.2619782383360416] Fitting Results: (array([1.26191643, 0.00772622]), 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: [1.2619782383360416, 1.2619690771048226] Fitting Results: (array([1.26195649, 0.00271817]), 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: [1.262037150789979, 1.2619782383360416, 1.2619690771048226] Fitting Results: (array([1.26193405, 0.00645269]), array([8.69982429e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.8701110984392705, 0.00013462389288154686] Vacancy Formation Energy: [1.2619564929960057, 2.2443662292870314e-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" 0.8701110984392705 "source-unit" "eV" "source-std-uncert-value" 0.00013462389288154686 } "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" 4.051526293158533 "source-unit" "angstrom" } "host-b" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "host-c" { "source-value" 4.051526293158533 "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" 1.2619564929960057 "source-unit" "eV" "source-std-uncert-value" 2.2443662292870314e-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" 4.051526293158533 "source-unit" "angstrom" } "host-b" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "host-c" { "source-value" 4.051526293158533 "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" -13.448709279496773 "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" 4.051526293158533 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.051526293158533 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.051526293158533 "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" ] } } ]