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 MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 fcc [4.0499990060925475] 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 16:41:12 -855.005191 1.1409 MDMin: 1 16:41:13 -855.104143 0.9043 MDMin: 2 16:41:14 -855.263026 0.3660 MDMin: 3 16:41:15 -855.324717 0.1036 MDMin: 4 16:41:16 -855.338206 0.0762 MDMin: 5 16:41:17 -855.343638 0.0403 MDMin: 6 16:41:18 -855.346497 0.0336 MDMin: 7 16:41:19 -855.348250 0.0224 MDMin: 8 16:41:21 -855.349335 0.0193 MDMin: 9 16:41:23 -855.350072 0.0172 MDMin: 10 16:41:24 -855.350622 0.0150 MDMin: 11 16:41:25 -855.350978 0.0148 MDMin: 12 16:41:26 -855.351211 0.0120 MDMin: 13 16:41:27 -855.351411 0.0101 MDMin: 14 16:41:28 -855.351585 0.0104 MDMin: 15 16:41:30 -855.351748 0.0108 MDMin: 16 16:41:32 -855.351851 0.0098 MDMin: 17 16:41:33 -855.351914 0.0062 MDMin: 18 16:41:35 -855.351984 0.0062 MDMin: 19 16:41:37 -855.352051 0.0054 MDMin: 20 16:41:39 -855.352120 0.0059 MDMin: 21 16:41:40 -855.352159 0.0049 MDMin: 22 16:41:42 -855.352186 0.0043 MDMin: 23 16:41:43 -855.352221 0.0044 MDMin: 24 16:41:46 -855.352255 0.0038 MDMin: 25 16:41:47 -855.352291 0.0036 MDMin: 26 16:41:48 -855.352306 0.0036 MDMin: 27 16:41:49 -855.352318 0.0029 MDMin: 28 16:41:50 -855.352332 0.0032 MDMin: 29 16:41:52 -855.352349 0.0028 MDMin: 30 16:41:53 -855.352368 0.0027 MDMin: 31 16:41:54 -855.352378 0.0023 MDMin: 32 16:41:56 -855.352381 0.0022 MDMin: 33 16:41:57 -855.352387 0.0023 MDMin: 34 16:41:57 -855.352392 0.0021 MDMin: 35 16:41:57 -855.352399 0.0021 MDMin: 36 16:41:58 -855.352403 0.0019 MDMin: 37 16:41:58 -855.352408 0.0017 MDMin: 38 16:41:59 -855.352410 0.0019 MDMin: 39 16:42:01 -855.352414 0.0017 MDMin: 40 16:42:03 -855.352418 0.0017 MDMin: 41 16:42:03 -855.352421 0.0016 MDMin: 42 16:42:05 -855.352423 0.0015 MDMin: 43 16:42:06 -855.352425 0.0015 MDMin: 44 16:42:07 -855.352427 0.0015 MDMin: 45 16:42:08 -855.352429 0.0014 MDMin: 46 16:42:09 -855.352431 0.0014 MDMin: 47 16:42:10 -855.352433 0.0013 MDMin: 48 16:42:11 -855.352434 0.0013 MDMin: 49 16:42:12 -855.352436 0.0013 MDMin: 50 16:42:13 -855.352437 0.0013 MDMin: 51 16:42:14 -855.352438 0.0013 MDMin: 52 16:42:14 -855.352439 0.0012 MDMin: 53 16:42:16 -855.352441 0.0012 MDMin: 54 16:42:16 -855.352442 0.0012 MDMin: 55 16:42:17 -855.352443 0.0010 Optimization terminated successfully. Current function value: 855.349247 Iterations: 15 Function evaluations: 30 Formation Energy: 0.690577378404555 Migration Energy: 0.7601763684966727 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:42:23 -1674.843009 1.1465 MDMin: 1 16:42:24 -1674.942834 0.9082 MDMin: 2 16:42:26 -1675.102819 0.3664 MDMin: 3 16:42:27 -1675.164768 0.1030 MDMin: 4 16:42:28 -1675.178258 0.0765 MDMin: 5 16:42:30 -1675.183778 0.0401 MDMin: 6 16:42:31 -1675.186784 0.0339 MDMin: 7 16:42:32 -1675.188699 0.0236 MDMin: 8 16:42:33 -1675.189912 0.0203 MDMin: 9 16:42:34 -1675.190732 0.0186 MDMin: 10 16:42:35 -1675.191354 0.0166 MDMin: 11 16:42:36 -1675.191804 0.0156 MDMin: 12 16:42:37 -1675.192136 0.0149 MDMin: 13 16:42:39 -1675.192410 0.0132 MDMin: 14 16:42:40 -1675.192642 0.0127 MDMin: 15 16:42:41 -1675.192863 0.0127 MDMin: 16 16:42:42 -1675.193031 0.0123 MDMin: 17 16:42:43 -1675.193152 0.0091 MDMin: 18 16:42:44 -1675.193266 0.0070 MDMin: 19 16:42:45 -1675.193374 0.0068 MDMin: 20 16:42:46 -1675.193487 0.0065 MDMin: 21 16:42:47 -1675.193573 0.0061 MDMin: 22 16:42:48 -1675.193638 0.0046 MDMin: 23 16:42:49 -1675.193702 0.0047 MDMin: 24 16:42:51 -1675.193766 0.0042 MDMin: 25 16:42:52 -1675.193835 0.0041 MDMin: 26 16:42:53 -1675.193881 0.0040 MDMin: 27 16:42:53 -1675.193917 0.0034 MDMin: 28 16:42:54 -1675.193952 0.0036 MDMin: 29 16:42:55 -1675.193990 0.0032 MDMin: 30 16:42:56 -1675.194030 0.0032 MDMin: 31 16:42:57 -1675.194056 0.0029 MDMin: 32 16:42:58 -1675.194075 0.0026 MDMin: 33 16:42:59 -1675.194094 0.0029 MDMin: 34 16:43:00 -1675.194116 0.0025 MDMin: 35 16:43:01 -1675.194140 0.0026 MDMin: 36 16:43:02 -1675.194156 0.0023 MDMin: 37 16:43:02 -1675.194165 0.0021 MDMin: 38 16:43:03 -1675.194175 0.0023 MDMin: 39 16:43:04 -1675.194189 0.0021 MDMin: 40 16:43:05 -1675.194203 0.0021 MDMin: 41 16:43:05 -1675.194215 0.0019 MDMin: 42 16:43:07 -1675.194219 0.0017 MDMin: 43 16:43:08 -1675.194224 0.0019 MDMin: 44 16:43:09 -1675.194232 0.0018 MDMin: 45 16:43:10 -1675.194240 0.0018 MDMin: 46 16:43:10 -1675.194249 0.0017 MDMin: 47 16:43:11 -1675.194254 0.0015 MDMin: 48 16:43:12 -1675.194256 0.0014 MDMin: 49 16:43:13 -1675.194258 0.0016 MDMin: 50 16:43:14 -1675.194262 0.0015 MDMin: 51 16:43:15 -1675.194265 0.0015 MDMin: 52 16:43:16 -1675.194269 0.0014 MDMin: 53 16:43:17 -1675.194271 0.0013 MDMin: 54 16:43:18 -1675.194273 0.0013 MDMin: 55 16:43:18 -1675.194274 0.0014 MDMin: 56 16:43:19 -1675.194276 0.0013 MDMin: 57 16:43:19 -1675.194279 0.0013 MDMin: 58 16:43:20 -1675.194281 0.0013 MDMin: 59 16:43:20 -1675.194283 0.0011 MDMin: 60 16:43:20 -1675.194283 0.0014 MDMin: 61 16:43:21 -1675.194285 0.0011 MDMin: 62 16:43:21 -1675.194286 0.0013 MDMin: 63 16:43:22 -1675.194287 0.0011 MDMin: 64 16:43:22 -1675.194288 0.0012 MDMin: 65 16:43:23 -1675.194289 0.0011 MDMin: 66 16:43:23 -1675.194290 0.0012 MDMin: 67 16:43:24 -1675.194291 0.0011 MDMin: 68 16:43:24 -1675.194292 0.0011 MDMin: 69 16:43:25 -1675.194293 0.0011 MDMin: 70 16:43:25 -1675.194293 0.0011 MDMin: 71 16:43:26 -1675.194294 0.0011 MDMin: 72 16:43:27 -1675.194295 0.0011 MDMin: 73 16:43:27 -1675.194295 0.0011 MDMin: 74 16:43:28 -1675.194296 0.0009 Optimization terminated successfully. Current function value: 1675.191097 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6901442532396231 Migration Energy: 0.7587602905261974 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:43:31 -2897.883276 1.1464 MDMin: 1 16:43:32 -2897.983078 0.9081 MDMin: 2 16:43:32 -2898.143007 0.3663 MDMin: 3 16:43:33 -2898.204853 0.1032 MDMin: 4 16:43:34 -2898.218299 0.0761 MDMin: 5 16:43:35 -2898.223813 0.0402 MDMin: 6 16:43:35 -2898.226828 0.0338 MDMin: 7 16:43:36 -2898.228761 0.0236 MDMin: 8 16:43:36 -2898.230004 0.0203 MDMin: 9 16:43:37 -2898.230857 0.0192 MDMin: 10 16:43:38 -2898.231499 0.0170 MDMin: 11 16:43:39 -2898.231964 0.0157 MDMin: 12 16:43:39 -2898.232317 0.0152 MDMin: 13 16:43:40 -2898.232621 0.0138 MDMin: 14 16:43:41 -2898.232881 0.0134 MDMin: 15 16:43:41 -2898.233123 0.0139 MDMin: 16 16:43:42 -2898.233306 0.0129 MDMin: 17 16:43:43 -2898.233448 0.0096 MDMin: 18 16:43:43 -2898.233588 0.0078 MDMin: 19 16:43:44 -2898.233721 0.0079 MDMin: 20 16:43:45 -2898.233857 0.0073 MDMin: 21 16:43:45 -2898.233963 0.0069 MDMin: 22 16:43:46 -2898.234048 0.0051 MDMin: 23 16:43:47 -2898.234135 0.0048 MDMin: 24 16:43:47 -2898.234220 0.0043 MDMin: 25 16:43:48 -2898.234308 0.0048 MDMin: 26 16:43:49 -2898.234373 0.0041 MDMin: 27 16:43:49 -2898.234426 0.0035 MDMin: 28 16:43:50 -2898.234479 0.0037 MDMin: 29 16:43:51 -2898.234535 0.0033 MDMin: 30 16:43:51 -2898.234593 0.0033 MDMin: 31 16:43:52 -2898.234633 0.0031 MDMin: 32 16:43:53 -2898.234667 0.0027 MDMin: 33 16:43:53 -2898.234699 0.0030 MDMin: 34 16:43:54 -2898.234736 0.0026 MDMin: 35 16:43:55 -2898.234773 0.0027 MDMin: 36 16:43:56 -2898.234800 0.0024 MDMin: 37 16:43:56 -2898.234821 0.0022 MDMin: 38 16:43:57 -2898.234841 0.0025 MDMin: 39 16:43:58 -2898.234865 0.0022 MDMin: 40 16:43:58 -2898.234889 0.0023 MDMin: 41 16:43:59 -2898.234909 0.0020 MDMin: 42 16:43:59 -2898.234921 0.0020 MDMin: 43 16:44:00 -2898.234933 0.0020 MDMin: 44 16:44:01 -2898.234949 0.0020 MDMin: 45 16:44:01 -2898.234964 0.0019 MDMin: 46 16:44:02 -2898.234980 0.0018 MDMin: 47 16:44:03 -2898.234987 0.0017 MDMin: 48 16:44:04 -2898.234995 0.0017 MDMin: 49 16:44:04 -2898.235003 0.0017 MDMin: 50 16:44:05 -2898.235015 0.0017 MDMin: 51 16:44:06 -2898.235024 0.0016 MDMin: 52 16:44:06 -2898.235031 0.0014 MDMin: 53 16:44:07 -2898.235035 0.0016 MDMin: 54 16:44:08 -2898.235040 0.0015 MDMin: 55 16:44:08 -2898.235046 0.0016 MDMin: 56 16:44:09 -2898.235054 0.0015 MDMin: 57 16:44:09 -2898.235060 0.0015 MDMin: 58 16:44:10 -2898.235063 0.0013 MDMin: 59 16:44:11 -2898.235065 0.0015 MDMin: 60 16:44:12 -2898.235070 0.0014 MDMin: 61 16:44:12 -2898.235074 0.0014 MDMin: 62 16:44:13 -2898.235078 0.0013 MDMin: 63 16:44:13 -2898.235081 0.0012 MDMin: 64 16:44:14 -2898.235082 0.0013 MDMin: 65 16:44:15 -2898.235085 0.0013 MDMin: 66 16:44:15 -2898.235087 0.0013 MDMin: 67 16:44:16 -2898.235090 0.0013 MDMin: 68 16:44:16 -2898.235093 0.0012 MDMin: 69 16:44:17 -2898.235094 0.0011 MDMin: 70 16:44:18 -2898.235095 0.0013 MDMin: 71 16:44:18 -2898.235097 0.0012 MDMin: 72 16:44:19 -2898.235099 0.0013 MDMin: 73 16:44:20 -2898.235101 0.0012 MDMin: 74 16:44:20 -2898.235102 0.0012 MDMin: 75 16:44:21 -2898.235103 0.0011 MDMin: 76 16:44:21 -2898.235104 0.0012 MDMin: 77 16:44:22 -2898.235105 0.0011 MDMin: 78 16:44:22 -2898.235107 0.0012 MDMin: 79 16:44:23 -2898.235108 0.0011 MDMin: 80 16:44:24 -2898.235109 0.0011 MDMin: 81 16:44:25 -2898.235110 0.0011 MDMin: 82 16:44:25 -2898.235111 0.0011 MDMin: 83 16:44:26 -2898.235111 0.0011 MDMin: 84 16:44:26 -2898.235112 0.0009 Optimization terminated successfully. Current function value: 2898.231912 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6899947684823928 Migration Energy: 0.7580965960710273 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7601763684966727, 0.690577378404555] [5, 0.7587602905261974, 0.6901442532396231] [6, 0.7580965960710273, 0.6899947684823928] [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: [0.7601763684966727, 0.7587602905261974] Fitting Results: (array([0.75727457, 0.18571514]), 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: [0.7587602905261974, 0.7580965960710273] Fitting Results: (array([0.75718493, 0.19692033]), 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: [0.7601763684966727, 0.7587602905261974, 0.7580965960710273] Fitting Results: (array([0.75723514, 0.1885646 ]), array([4.35522425e-10]), 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: [0.690577378404555, 0.6901442532396231] Fitting Results: (array([0.68968983, 0.0568033 ]), 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: [0.6901442532396231, 0.6899947684823928] Fitting Results: (array([0.68978943, 0.04435262]), 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: [0.690577378404555, 0.6901442532396231, 0.6899947684823928] Fitting Results: (array([0.68973363, 0.05363712]), array([5.37722588e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.757184927863376, 5.021618844525122e-05] Vacancy Formation Energy: [0.6897894322774062, 5.5797870522011905e-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" 0.757184927863376 "source-unit" "eV" "source-std-uncert-value" 5.021618844525122e-05 } "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" 4.0499990060925475 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499990060925475 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499990060925475 "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" 0.6897894322774062 "source-unit" "eV" "source-std-uncert-value" 5.5797870522011905e-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" 4.0499990060925475 "source-unit" "angstrom" } "host-b" { "source-value" 4.0499990060925475 "source-unit" "angstrom" } "host-c" { "source-value" 4.0499990060925475 "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" -13.440000015485404 "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" 4.0499990060925475 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0499990060925475 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0499990060925475 "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" ] } } ]