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: Cu EAM_Dynamo_AcklandVitek_1990_Cu__MO_642748370624_000 fcc [3.615000702440739] 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 11:45:38 -894.683867 0.7839 MDMin: 1 11:45:38 -894.737972 0.6642 MDMin: 2 11:45:38 -894.844101 0.3510 MDMin: 3 11:45:39 -894.906976 0.0861 MDMin: 4 11:45:39 -894.924884 0.0933 MDMin: 5 11:45:39 -894.930020 0.0539 MDMin: 6 11:45:39 -894.932568 0.0516 MDMin: 7 11:45:39 -894.934379 0.0673 MDMin: 8 11:45:40 -894.935640 0.0822 MDMin: 9 11:45:40 -894.936178 0.0362 MDMin: 10 11:45:40 -894.936846 0.0310 MDMin: 11 11:45:41 -894.937630 0.0296 MDMin: 12 11:45:41 -894.938340 0.0491 MDMin: 13 11:45:42 -894.938757 0.0286 MDMin: 14 11:45:43 -894.939081 0.0160 MDMin: 15 11:45:43 -894.939490 0.0155 MDMin: 16 11:45:44 -894.939954 0.0191 MDMin: 17 11:45:45 -894.940334 0.0283 MDMin: 18 11:45:45 -894.940512 0.0115 MDMin: 19 11:45:46 -894.940690 0.0084 MDMin: 20 11:45:46 -894.940919 0.0078 MDMin: 21 11:45:47 -894.941164 0.0128 MDMin: 22 11:45:47 -894.941337 0.0157 MDMin: 23 11:45:47 -894.941407 0.0054 MDMin: 24 11:45:47 -894.941513 0.0050 MDMin: 25 11:45:48 -894.941651 0.0045 MDMin: 26 11:45:48 -894.941799 0.0063 MDMin: 27 11:45:49 -894.941893 0.0104 MDMin: 28 11:45:50 -894.941910 0.0047 MDMin: 29 11:45:50 -894.941957 0.0041 MDMin: 30 11:45:50 -894.941998 0.0037 MDMin: 31 11:45:51 -894.942039 0.0036 MDMin: 32 11:45:52 -894.942076 0.0039 MDMin: 33 11:45:52 -894.942105 0.0034 MDMin: 34 11:45:53 -894.942129 0.0030 MDMin: 35 11:45:53 -894.942152 0.0027 MDMin: 36 11:45:55 -894.942174 0.0029 MDMin: 37 11:45:56 -894.942194 0.0028 MDMin: 38 11:45:57 -894.942209 0.0026 MDMin: 39 11:45:58 -894.942221 0.0020 MDMin: 40 11:45:59 -894.942234 0.0020 MDMin: 41 11:45:59 -894.942247 0.0021 MDMin: 42 11:46:00 -894.942257 0.0023 MDMin: 43 11:46:00 -894.942265 0.0016 MDMin: 44 11:46:01 -894.942272 0.0014 MDMin: 45 11:46:02 -894.942279 0.0014 MDMin: 46 11:46:05 -894.942287 0.0018 MDMin: 47 11:46:06 -894.942292 0.0015 MDMin: 48 11:46:07 -894.942296 0.0010 MDMin: 49 11:46:08 -894.942300 0.0010 MDMin: 50 11:46:09 -894.942306 0.0011 MDMin: 51 11:46:10 -894.942310 0.0013 MDMin: 52 11:46:12 -894.942313 0.0011 MDMin: 53 11:46:13 -894.942315 0.0008 Optimization terminated successfully. Current function value: 894.937934 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2080066929573832 Migration Energy: 0.9436524527168331 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:46:17 -1753.075313 0.7851 MDMin: 1 11:46:17 -1753.129533 0.6646 MDMin: 2 11:46:18 -1753.235685 0.3504 MDMin: 3 11:46:20 -1753.298422 0.0852 MDMin: 4 11:46:21 -1753.316317 0.0938 MDMin: 5 11:46:22 -1753.321461 0.0529 MDMin: 6 11:46:23 -1753.323937 0.0502 MDMin: 7 11:46:24 -1753.325661 0.0660 MDMin: 8 11:46:25 -1753.326844 0.0802 MDMin: 9 11:46:26 -1753.327341 0.0337 MDMin: 10 11:46:27 -1753.327976 0.0297 MDMin: 11 11:46:28 -1753.328727 0.0287 MDMin: 12 11:46:30 -1753.329413 0.0474 MDMin: 13 11:46:31 -1753.329826 0.0284 MDMin: 14 11:46:32 -1753.330156 0.0161 MDMin: 15 11:46:34 -1753.330576 0.0159 MDMin: 16 11:46:34 -1753.331064 0.0191 MDMin: 17 11:46:36 -1753.331491 0.0300 MDMin: 18 11:46:38 -1753.331717 0.0156 MDMin: 19 11:46:40 -1753.331916 0.0096 MDMin: 20 11:46:41 -1753.332177 0.0081 MDMin: 21 11:46:42 -1753.332481 0.0132 MDMin: 22 11:46:44 -1753.332743 0.0191 MDMin: 23 11:46:45 -1753.332872 0.0093 MDMin: 24 11:46:45 -1753.332995 0.0055 MDMin: 25 11:46:46 -1753.333159 0.0056 MDMin: 26 11:46:47 -1753.333350 0.0074 MDMin: 27 11:46:48 -1753.333513 0.0111 MDMin: 28 11:46:49 -1753.333590 0.0051 MDMin: 29 11:46:51 -1753.333668 0.0042 MDMin: 30 11:46:52 -1753.333773 0.0042 MDMin: 31 11:46:53 -1753.333895 0.0049 MDMin: 32 11:46:54 -1753.333996 0.0079 MDMin: 33 11:46:55 -1753.334042 0.0034 MDMin: 34 11:46:56 -1753.334094 0.0031 MDMin: 35 11:46:57 -1753.334163 0.0029 MDMin: 36 11:46:58 -1753.334241 0.0041 MDMin: 37 11:46:59 -1753.334304 0.0054 MDMin: 38 11:47:01 -1753.334331 0.0026 MDMin: 39 11:47:02 -1753.334366 0.0023 MDMin: 40 11:47:03 -1753.334412 0.0025 MDMin: 41 11:47:04 -1753.334464 0.0030 MDMin: 42 11:47:05 -1753.334504 0.0046 MDMin: 43 11:47:07 -1753.334519 0.0018 MDMin: 44 11:47:07 -1753.334543 0.0018 MDMin: 45 11:47:09 -1753.334575 0.0017 MDMin: 46 11:47:10 -1753.334613 0.0021 MDMin: 47 11:47:11 -1753.334646 0.0042 MDMin: 48 11:47:12 -1753.334655 0.0015 MDMin: 49 11:47:13 -1753.334667 0.0014 MDMin: 50 11:47:16 -1753.334684 0.0014 MDMin: 51 11:47:19 -1753.334705 0.0014 MDMin: 52 11:47:21 -1753.334723 0.0027 MDMin: 53 11:47:22 -1753.334730 0.0012 MDMin: 54 11:47:23 -1753.334737 0.0012 MDMin: 55 11:47:24 -1753.334746 0.0017 MDMin: 56 11:47:26 -1753.334757 0.0014 MDMin: 57 11:47:28 -1753.334770 0.0017 MDMin: 58 11:47:29 -1753.334777 0.0017 MDMin: 59 11:47:32 -1753.334780 0.0010 Optimization terminated successfully. Current function value: 1753.330387 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2077203690394072 Migration Energy: 0.943095996716238 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:47:35 -3033.626426 0.7868 MDMin: 1 11:47:36 -3033.680787 0.6658 MDMin: 2 11:47:37 -3033.787120 0.3507 MDMin: 3 11:47:38 -3033.849843 0.0849 MDMin: 4 11:47:40 -3033.867684 0.0941 MDMin: 5 11:47:42 -3033.872835 0.0523 MDMin: 6 11:47:43 -3033.875316 0.0504 MDMin: 7 11:47:45 -3033.877041 0.0661 MDMin: 8 11:47:45 -3033.878213 0.0804 MDMin: 9 11:47:47 -3033.878698 0.0328 MDMin: 10 11:47:48 -3033.879327 0.0295 MDMin: 11 11:47:49 -3033.880064 0.0286 MDMin: 12 11:47:51 -3033.880724 0.0470 MDMin: 13 11:47:52 -3033.881109 0.0270 MDMin: 14 11:47:54 -3033.881426 0.0153 MDMin: 15 11:47:55 -3033.881829 0.0155 MDMin: 16 11:47:56 -3033.882293 0.0185 MDMin: 17 11:47:58 -3033.882691 0.0292 MDMin: 18 11:47:59 -3033.882897 0.0141 MDMin: 19 11:48:00 -3033.883091 0.0093 MDMin: 20 11:48:01 -3033.883344 0.0082 MDMin: 21 11:48:02 -3033.883635 0.0135 MDMin: 22 11:48:03 -3033.883883 0.0191 MDMin: 23 11:48:04 -3033.884006 0.0089 MDMin: 24 11:48:06 -3033.884133 0.0052 MDMin: 25 11:48:07 -3033.884300 0.0060 MDMin: 26 11:48:08 -3033.884494 0.0083 MDMin: 27 11:48:09 -3033.884657 0.0117 MDMin: 28 11:48:10 -3033.884738 0.0049 MDMin: 29 11:48:12 -3033.884826 0.0041 MDMin: 30 11:48:14 -3033.884942 0.0042 MDMin: 31 11:48:14 -3033.885076 0.0054 MDMin: 32 11:48:16 -3033.885189 0.0082 MDMin: 33 11:48:17 -3033.885246 0.0035 MDMin: 34 11:48:18 -3033.885308 0.0031 MDMin: 35 11:48:19 -3033.885391 0.0030 MDMin: 36 11:48:21 -3033.885487 0.0044 MDMin: 37 11:48:23 -3033.885568 0.0058 MDMin: 38 11:48:24 -3033.885608 0.0029 MDMin: 39 11:48:26 -3033.885652 0.0025 MDMin: 40 11:48:27 -3033.885712 0.0026 MDMin: 41 11:48:29 -3033.885782 0.0032 MDMin: 42 11:48:30 -3033.885840 0.0050 MDMin: 43 11:48:31 -3033.885869 0.0021 MDMin: 44 11:48:34 -3033.885901 0.0020 MDMin: 45 11:48:35 -3033.885945 0.0019 MDMin: 46 11:48:37 -3033.885995 0.0027 MDMin: 47 11:48:39 -3033.886038 0.0037 MDMin: 48 11:48:41 -3033.886059 0.0019 MDMin: 49 11:48:42 -3033.886083 0.0016 MDMin: 50 11:48:44 -3033.886114 0.0017 MDMin: 51 11:48:45 -3033.886151 0.0020 MDMin: 52 11:48:46 -3033.886183 0.0031 MDMin: 53 11:48:47 -3033.886198 0.0014 MDMin: 54 11:48:47 -3033.886215 0.0014 MDMin: 55 11:48:48 -3033.886238 0.0019 MDMin: 56 11:48:49 -3033.886264 0.0017 MDMin: 57 11:48:50 -3033.886288 0.0023 MDMin: 58 11:48:51 -3033.886300 0.0014 MDMin: 59 11:48:52 -3033.886313 0.0011 MDMin: 60 11:48:52 -3033.886329 0.0017 MDMin: 61 11:48:53 -3033.886348 0.0013 MDMin: 62 11:48:54 -3033.886366 0.0018 MDMin: 63 11:48:55 -3033.886376 0.0015 MDMin: 64 11:48:56 -3033.886384 0.0011 MDMin: 65 11:48:57 -3033.886396 0.0014 MDMin: 66 11:48:57 -3033.886410 0.0013 MDMin: 67 11:48:58 -3033.886424 0.0025 MDMin: 68 11:48:59 -3033.886432 0.0023 MDMin: 69 11:49:00 -3033.886438 0.0012 MDMin: 70 11:49:01 -3033.886446 0.0011 MDMin: 71 11:49:02 -3033.886456 0.0017 MDMin: 72 11:49:02 -3033.886467 0.0033 MDMin: 73 11:49:03 -3033.886475 0.0034 MDMin: 74 11:49:05 -3033.886478 0.0012 MDMin: 75 11:49:06 -3033.886484 0.0010 MDMin: 76 11:49:07 -3033.886492 0.0012 MDMin: 77 11:49:08 -3033.886501 0.0024 MDMin: 78 11:49:09 -3033.886509 0.0046 MDMin: 79 11:49:10 -3033.886512 0.0010 Optimization terminated successfully. Current function value: 3033.882104 Iterations: 15 Function evaluations: 30 Formation Energy: 1.2076064684997618 Migration Energy: 0.9429119954147609 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.9436524527168331, 1.2080066929573832] [5, 0.943095996716238, 1.2077203690394072] [6, 0.9429119954147609, 1.2076064684997618] [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: [0.9436524527168331, 0.943095996716238] Fitting Results: (array([0.94251217, 0.07297784]), 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: [0.943095996716238, 0.9429119954147609] Fitting Results: (array([0.94265925, 0.05459379]), 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: [0.9436524527168331, 0.943095996716238, 0.9429119954147609] Fitting Results: (array([0.94257686, 0.06830281]), array([1.17234169e-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: [1.2080066929573832, 1.2077203690394072] Fitting Results: (array([1.20741996, 0.03755068]), 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: [1.2077203690394072, 1.2076064684997618] Fitting Results: (array([1.20745001, 0.03379467]), 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: [1.2080066929573832, 1.2077203690394072, 1.2076064684997618] Fitting Results: (array([1.20743318, 0.03659553]), array([4.89357347e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.9426592463742705, 8.238830889006898e-05] Vacancy Formation Energy: [1.2074500117145353, 1.6832613109807326e-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" 0.9426592463742705 "source-unit" "eV" "source-std-uncert-value" 8.238830889006898e-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" 3.615000702440739 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000702440739 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000702440739 "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" [ "Cu" ] } } { "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" 1.2074500117145353 "source-unit" "eV" "source-std-uncert-value" 1.6832613109807326e-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" 3.615000702440739 "source-unit" "angstrom" } "host-b" { "source-value" 3.615000702440739 "source-unit" "angstrom" } "host-c" { "source-value" 3.615000702440739 "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" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.071993617211065 "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" 3.615000702440739 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.615000702440739 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.615000702440739 "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" [ "Cu" ] } } ]