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: Pd EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003 fcc [3.9211406409740452] 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 12:36:43 -1320.566959 3.5705 MDMin: 1 12:36:44 -1321.313041 1.5263 MDMin: 2 12:36:44 -1321.550715 0.9288 MDMin: 3 12:36:44 -1321.632080 0.4437 MDMin: 4 12:36:44 -1321.661292 0.4037 MDMin: 5 12:36:44 -1321.675745 0.2042 MDMin: 6 12:36:44 -1321.683302 0.1407 MDMin: 7 12:36:44 -1321.687382 0.0650 MDMin: 8 12:36:44 -1321.690203 0.0440 MDMin: 9 12:36:44 -1321.691908 0.0929 MDMin: 10 12:36:44 -1321.692400 0.0410 MDMin: 11 12:36:45 -1321.692867 0.0353 MDMin: 12 12:36:45 -1321.693225 0.0364 MDMin: 13 12:36:45 -1321.693467 0.0267 MDMin: 14 12:36:45 -1321.693683 0.0250 MDMin: 15 12:36:45 -1321.693887 0.0404 MDMin: 16 12:36:45 -1321.694037 0.0379 MDMin: 17 12:36:45 -1321.694141 0.0206 MDMin: 18 12:36:45 -1321.694247 0.0151 MDMin: 19 12:36:45 -1321.694355 0.0191 MDMin: 20 12:36:46 -1321.694436 0.0193 MDMin: 21 12:36:46 -1321.694492 0.0151 MDMin: 22 12:36:46 -1321.694546 0.0109 MDMin: 23 12:36:46 -1321.694602 0.0128 MDMin: 24 12:36:46 -1321.694650 0.0106 MDMin: 25 12:36:46 -1321.694688 0.0090 MDMin: 26 12:36:46 -1321.694728 0.0074 MDMin: 27 12:36:46 -1321.694768 0.0085 MDMin: 28 12:36:46 -1321.694802 0.0077 MDMin: 29 12:36:47 -1321.694829 0.0062 MDMin: 30 12:36:47 -1321.694857 0.0055 MDMin: 31 12:36:47 -1321.694886 0.0064 MDMin: 32 12:36:47 -1321.694909 0.0058 MDMin: 33 12:36:47 -1321.694927 0.0045 MDMin: 34 12:36:47 -1321.694948 0.0043 MDMin: 35 12:36:47 -1321.694969 0.0051 MDMin: 36 12:36:47 -1321.694984 0.0045 MDMin: 37 12:36:47 -1321.694997 0.0033 MDMin: 38 12:36:47 -1321.695012 0.0034 MDMin: 39 12:36:48 -1321.695028 0.0042 MDMin: 40 12:36:48 -1321.695038 0.0035 MDMin: 41 12:36:48 -1321.695047 0.0024 MDMin: 42 12:36:48 -1321.695059 0.0027 MDMin: 43 12:36:48 -1321.695071 0.0036 MDMin: 44 12:36:48 -1321.695078 0.0028 MDMin: 45 12:36:48 -1321.695084 0.0017 MDMin: 46 12:36:48 -1321.695094 0.0021 MDMin: 47 12:36:48 -1321.695104 0.0031 MDMin: 48 12:36:49 -1321.695109 0.0022 MDMin: 49 12:36:49 -1321.695113 0.0011 MDMin: 50 12:36:49 -1321.695121 0.0013 MDMin: 51 12:36:49 -1321.695132 0.0025 MDMin: 52 12:36:49 -1321.695137 0.0023 MDMin: 53 12:36:49 -1321.695139 0.0008 Optimization terminated successfully. Current function value: 1321.687974 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8932547775630155 Migration Energy: 2.0647290043959856 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:36:52 -2589.027146 3.5758 MDMin: 1 12:36:52 -2589.775206 1.5269 MDMin: 2 12:36:52 -2590.014693 0.9284 MDMin: 3 12:36:52 -2590.096705 0.4430 MDMin: 4 12:36:52 -2590.127915 0.4038 MDMin: 5 12:36:52 -2590.142572 0.2053 MDMin: 6 12:36:53 -2590.151117 0.1365 MDMin: 7 12:36:53 -2590.155792 0.0653 MDMin: 8 12:36:53 -2590.158917 0.0507 MDMin: 9 12:36:53 -2590.160882 0.0993 MDMin: 10 12:36:53 -2590.161389 0.0474 MDMin: 11 12:36:53 -2590.161943 0.0398 MDMin: 12 12:36:53 -2590.162318 0.0366 MDMin: 13 12:36:54 -2590.162591 0.0264 MDMin: 14 12:36:54 -2590.162857 0.0260 MDMin: 15 12:36:54 -2590.163095 0.0448 MDMin: 16 12:36:54 -2590.163262 0.0422 MDMin: 17 12:36:54 -2590.163389 0.0293 MDMin: 18 12:36:55 -2590.163521 0.0226 MDMin: 19 12:36:55 -2590.163650 0.0230 MDMin: 20 12:36:56 -2590.163753 0.0201 MDMin: 21 12:36:57 -2590.163838 0.0117 MDMin: 22 12:36:57 -2590.163923 0.0098 MDMin: 23 12:36:58 -2590.164000 0.0111 MDMin: 24 12:37:00 -2590.164058 0.0111 MDMin: 25 12:37:01 -2590.164107 0.0081 MDMin: 26 12:37:02 -2590.164163 0.0078 MDMin: 27 12:37:03 -2590.164218 0.0087 MDMin: 28 12:37:04 -2590.164260 0.0071 MDMin: 29 12:37:06 -2590.164298 0.0058 MDMin: 30 12:37:07 -2590.164342 0.0059 MDMin: 31 12:37:08 -2590.164385 0.0067 MDMin: 32 12:37:09 -2590.164417 0.0056 MDMin: 33 12:37:10 -2590.164445 0.0045 MDMin: 34 12:37:11 -2590.164480 0.0049 MDMin: 35 12:37:12 -2590.164513 0.0055 MDMin: 36 12:37:13 -2590.164537 0.0046 MDMin: 37 12:37:15 -2590.164559 0.0036 MDMin: 38 12:37:16 -2590.164587 0.0042 MDMin: 39 12:37:17 -2590.164613 0.0048 MDMin: 40 12:37:17 -2590.164631 0.0038 MDMin: 41 12:37:18 -2590.164648 0.0031 MDMin: 42 12:37:19 -2590.164670 0.0035 MDMin: 43 12:37:20 -2590.164690 0.0042 MDMin: 44 12:37:21 -2590.164704 0.0032 MDMin: 45 12:37:22 -2590.164717 0.0026 MDMin: 46 12:37:22 -2590.164735 0.0030 MDMin: 47 12:37:23 -2590.164751 0.0038 MDMin: 48 12:37:24 -2590.164762 0.0027 MDMin: 49 12:37:25 -2590.164772 0.0021 MDMin: 50 12:37:26 -2590.164786 0.0025 MDMin: 51 12:37:27 -2590.164800 0.0033 MDMin: 52 12:37:28 -2590.164808 0.0023 MDMin: 53 12:37:29 -2590.164816 0.0018 MDMin: 54 12:37:30 -2590.164828 0.0021 MDMin: 55 12:37:31 -2590.164839 0.0029 MDMin: 56 12:37:32 -2590.164846 0.0020 MDMin: 57 12:37:32 -2590.164852 0.0014 MDMin: 58 12:37:33 -2590.164862 0.0017 MDMin: 59 12:37:34 -2590.164872 0.0026 MDMin: 60 12:37:36 -2590.164877 0.0018 MDMin: 61 12:37:37 -2590.164882 0.0011 MDMin: 62 12:37:37 -2590.164890 0.0013 MDMin: 63 12:37:38 -2590.164900 0.0022 MDMin: 64 12:37:39 -2590.164905 0.0018 MDMin: 65 12:37:40 -2590.164908 0.0007 Optimization terminated successfully. Current function value: 2590.157711 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8915365689736063 Migration Energy: 2.0579410021450713 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:37:48 -4481.320607 3.5801 MDMin: 1 12:37:48 -4482.070199 1.5276 MDMin: 2 12:37:48 -4482.309647 0.9302 MDMin: 3 12:37:49 -4482.392018 0.4437 MDMin: 4 12:37:49 -4482.423689 0.4046 MDMin: 5 12:37:49 -4482.438521 0.2058 MDMin: 6 12:37:49 -4482.447507 0.1357 MDMin: 7 12:37:50 -4482.452476 0.0662 MDMin: 8 12:37:51 -4482.455770 0.0545 MDMin: 9 12:37:51 -4482.457816 0.1035 MDMin: 10 12:37:52 -4482.458537 0.0530 MDMin: 11 12:37:53 -4482.459145 0.0417 MDMin: 12 12:37:54 -4482.459599 0.0409 MDMin: 13 12:37:55 -4482.459916 0.0322 MDMin: 14 12:37:55 -4482.460195 0.0261 MDMin: 15 12:37:56 -4482.460453 0.0407 MDMin: 16 12:37:57 -4482.460648 0.0431 MDMin: 17 12:37:58 -4482.460790 0.0308 MDMin: 18 12:37:59 -4482.460926 0.0211 MDMin: 19 12:38:00 -4482.461060 0.0181 MDMin: 20 12:38:01 -4482.461172 0.0158 MDMin: 21 12:38:02 -4482.461260 0.0116 MDMin: 22 12:38:03 -4482.461343 0.0112 MDMin: 23 12:38:04 -4482.461424 0.0126 MDMin: 24 12:38:06 -4482.461491 0.0113 MDMin: 25 12:38:07 -4482.461548 0.0093 MDMin: 26 12:38:07 -4482.461608 0.0074 MDMin: 27 12:38:08 -4482.461668 0.0087 MDMin: 28 12:38:09 -4482.461718 0.0065 MDMin: 29 12:38:10 -4482.461762 0.0061 MDMin: 30 12:38:11 -4482.461809 0.0054 MDMin: 31 12:38:12 -4482.461856 0.0061 MDMin: 32 12:38:13 -4482.461895 0.0052 MDMin: 33 12:38:13 -4482.461929 0.0044 MDMin: 34 12:38:14 -4482.461967 0.0044 MDMin: 35 12:38:15 -4482.462004 0.0047 MDMin: 36 12:38:16 -4482.462035 0.0043 MDMin: 37 12:38:17 -4482.462062 0.0035 MDMin: 38 12:38:18 -4482.462093 0.0037 MDMin: 39 12:38:19 -4482.462124 0.0039 MDMin: 40 12:38:20 -4482.462148 0.0036 MDMin: 41 12:38:21 -4482.462170 0.0030 MDMin: 42 12:38:22 -4482.462195 0.0031 MDMin: 43 12:38:22 -4482.462221 0.0034 MDMin: 44 12:38:23 -4482.462240 0.0030 MDMin: 45 12:38:24 -4482.462258 0.0025 MDMin: 46 12:38:25 -4482.462279 0.0027 MDMin: 47 12:38:26 -4482.462300 0.0031 MDMin: 48 12:38:26 -4482.462316 0.0026 MDMin: 49 12:38:27 -4482.462330 0.0022 MDMin: 50 12:38:28 -4482.462349 0.0024 MDMin: 51 12:38:29 -4482.462366 0.0028 MDMin: 52 12:38:30 -4482.462379 0.0023 MDMin: 53 12:38:31 -4482.462391 0.0019 MDMin: 54 12:38:31 -4482.462407 0.0021 MDMin: 55 12:38:32 -4482.462422 0.0025 MDMin: 56 12:38:33 -4482.462432 0.0020 MDMin: 57 12:38:34 -4482.462442 0.0016 MDMin: 58 12:38:35 -4482.462455 0.0018 MDMin: 59 12:38:36 -4482.462468 0.0022 MDMin: 60 12:38:37 -4482.462477 0.0017 MDMin: 61 12:38:38 -4482.462485 0.0014 MDMin: 62 12:38:39 -4482.462497 0.0016 MDMin: 63 12:38:39 -4482.462508 0.0020 MDMin: 64 12:38:40 -4482.462516 0.0015 MDMin: 65 12:38:42 -4482.462522 0.0012 MDMin: 66 12:38:43 -4482.462532 0.0014 MDMin: 67 12:38:44 -4482.462543 0.0018 MDMin: 68 12:38:45 -4482.462549 0.0014 MDMin: 69 12:38:46 -4482.462555 0.0010 MDMin: 70 12:38:47 -4482.462563 0.0012 MDMin: 71 12:38:48 -4482.462573 0.0017 MDMin: 72 12:38:49 -4482.462578 0.0013 MDMin: 73 12:38:50 -4482.462583 0.0008 Optimization terminated successfully. Current function value: 4482.455365 Iterations: 15 Function evaluations: 30 Formation Energy: 1.890748917190649 Migration Energy: 2.055697559730106 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 2.0647290043959856, 1.8932547775630155] [5, 2.0579410021450713, 1.8915365689736063] [6, 2.055697559730106, 1.890748917190649] [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: [2.0647290043959856, 2.0579410021450713] Fitting Results: (array([2.05081916, 0.8902298 ]), 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: [2.0579410021450713, 2.055697559730106] Fitting Results: (array([2.05261591, 0.66563676]), 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: [2.0647290043959856, 2.0579410021450713, 2.055697559730106] Fitting Results: (array([2.05160939, 0.83311626]), array([1.7497046e-07]), 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: [1.8932547775630155, 1.8915365689736063] Fitting Results: (array([1.88973386, 0.22533883]), 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: [1.8915365689736063, 1.890748917190649] Fitting Results: (array([1.88966698, 0.23369888]), 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: [1.8932547775630155, 1.8915365689736063, 1.890748917190649] Fitting Results: (array([1.88970444, 0.22746477]), array([2.42431924e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [2.0526159080611985, 0.0010065163899963814] Vacancy Formation Energy: [1.8896669779283453, 3.746566007478691e-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" 2.0526159080611985 "source-unit" "eV" "source-std-uncert-value" 0.0010065163899963814 } "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" 3.9211406409740452 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211406409740452 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211406409740452 "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" [ "Pd" ] } } { "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" 1.8896669779283453 "source-unit" "eV" "source-std-uncert-value" 3.746566007478691e-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" 3.9211406409740452 "source-unit" "angstrom" } "host-b" { "source-value" 3.9211406409740452 "source-unit" "angstrom" } "host-c" { "source-value" 3.9211406409740452 "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" [ "Pd" ] } "reservoir-cohesive-potential-energy" { "source-value" -20.794446400866903 "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" 3.9211406409740452 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.9211406409740452 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.9211406409740452 "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" [ "Pd" ] } } ]