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: Mg MEAM_LAMMPS_DickelBaskesAslam_2018_MgAlZn__MO_093637366498_002 hcp [3.1900803896278376, 5.2093794620314355] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:25:58 -373.961437 0.7655 MDMin: 1 10:25:59 -374.008471 0.6918 MDMin: 2 10:26:00 -374.116507 0.4951 MDMin: 3 10:26:02 -374.215956 0.2462 MDMin: 4 10:26:03 -374.270242 0.1084 MDMin: 5 10:26:05 -374.292280 0.0653 MDMin: 6 10:26:07 -374.299719 0.0368 MDMin: 7 10:26:09 -374.301626 0.0454 MDMin: 8 10:26:11 -374.302395 0.0309 MDMin: 9 10:26:12 -374.303079 0.0164 MDMin: 10 10:26:12 -374.303659 0.0139 MDMin: 11 10:26:14 -374.304238 0.0119 MDMin: 12 10:26:15 -374.304817 0.0098 MDMin: 13 10:26:16 -374.305350 0.0148 MDMin: 14 10:26:17 -374.305707 0.0371 MDMin: 15 10:26:19 -374.305740 0.0219 MDMin: 16 10:26:20 -374.305816 0.0065 MDMin: 17 10:26:21 -374.305914 0.0047 MDMin: 18 10:26:22 -374.306033 0.0041 MDMin: 19 10:26:24 -374.306169 0.0035 MDMin: 20 10:26:25 -374.306315 0.0036 MDMin: 21 10:26:26 -374.306464 0.0062 MDMin: 22 10:26:27 -374.306597 0.0131 MDMin: 23 10:26:29 -374.306655 0.0124 MDMin: 24 10:26:30 -374.306678 0.0038 MDMin: 25 10:26:31 -374.306714 0.0022 MDMin: 26 10:26:32 -374.306761 0.0020 MDMin: 27 10:26:33 -374.306816 0.0019 MDMin: 28 10:26:35 -374.306879 0.0018 MDMin: 29 10:26:36 -374.306947 0.0026 MDMin: 30 10:26:38 -374.307017 0.0054 MDMin: 31 10:26:39 -374.307075 0.0108 MDMin: 32 10:26:40 -374.307096 0.0031 MDMin: 33 10:26:41 -374.307118 0.0013 MDMin: 34 10:26:42 -374.307144 0.0013 MDMin: 35 10:26:43 -374.307175 0.0012 MDMin: 36 10:26:44 -374.307211 0.0012 MDMin: 37 10:26:45 -374.307251 0.0012 MDMin: 38 10:26:47 -374.307292 0.0027 MDMin: 39 10:26:48 -374.307331 0.0086 MDMin: 40 10:26:50 -374.307350 0.0099 MDMin: 41 10:26:51 -374.307355 0.0038 MDMin: 42 10:26:52 -374.307365 0.0010 Optimization terminated successfully. Current function value: 374.303032 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9037309370986009 Migration Energy: 0.6606992750281506 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:27:00 -648.691524 0.7663 MDMin: 1 10:27:01 -648.738647 0.6925 MDMin: 2 10:27:03 -648.846862 0.4955 MDMin: 3 10:27:04 -648.946423 0.2462 MDMin: 4 10:27:05 -649.000736 0.1084 MDMin: 5 10:27:07 -649.022708 0.0655 MDMin: 6 10:27:08 -649.029882 0.0354 MDMin: 7 10:27:09 -649.031869 0.0418 MDMin: 8 10:27:10 -649.032627 0.0254 MDMin: 9 10:27:11 -649.033306 0.0160 MDMin: 10 10:27:12 -649.033921 0.0136 MDMin: 11 10:27:14 -649.034563 0.0114 MDMin: 12 10:27:16 -649.035206 0.0094 MDMin: 13 10:27:17 -649.035799 0.0174 MDMin: 14 10:27:17 -649.036171 0.0462 MDMin: 15 10:27:18 -649.036199 0.0331 MDMin: 16 10:27:20 -649.036269 0.0079 MDMin: 17 10:27:21 -649.036382 0.0052 MDMin: 18 10:27:22 -649.036515 0.0045 MDMin: 19 10:27:23 -649.036664 0.0050 MDMin: 20 10:27:25 -649.036818 0.0068 MDMin: 21 10:27:26 -649.036953 0.0126 MDMin: 22 10:27:27 -649.037024 0.0092 MDMin: 23 10:27:28 -649.037063 0.0027 MDMin: 24 10:27:29 -649.037116 0.0025 MDMin: 25 10:27:30 -649.037181 0.0023 MDMin: 26 10:27:30 -649.037256 0.0021 MDMin: 27 10:27:31 -649.037338 0.0019 MDMin: 28 10:27:33 -649.037425 0.0022 MDMin: 29 10:27:34 -649.037512 0.0067 MDMin: 30 10:27:35 -649.037581 0.0178 MDMin: 31 10:27:36 -649.037593 0.0039 MDMin: 32 10:27:39 -649.037616 0.0024 MDMin: 33 10:27:40 -649.037643 0.0017 MDMin: 34 10:27:42 -649.037674 0.0020 MDMin: 35 10:27:43 -649.037708 0.0025 MDMin: 36 10:27:44 -649.037742 0.0044 MDMin: 37 10:27:46 -649.037772 0.0061 MDMin: 38 10:27:48 -649.037790 0.0038 MDMin: 39 10:27:50 -649.037805 0.0016 MDMin: 40 10:27:51 -649.037823 0.0011 MDMin: 41 10:27:52 -649.037844 0.0011 MDMin: 42 10:27:53 -649.037867 0.0015 MDMin: 43 10:27:54 -649.037892 0.0024 MDMin: 44 10:27:55 -649.037918 0.0046 MDMin: 45 10:27:55 -649.037937 0.0058 MDMin: 46 10:27:56 -649.037947 0.0019 MDMin: 47 10:27:57 -649.037958 0.0008 Optimization terminated successfully. Current function value: 649.033618 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9036504563763401 Migration Energy: 0.6606287892165028 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:28:01 -1032.106260 0.7670 MDMin: 1 10:28:03 -1032.153452 0.6931 MDMin: 2 10:28:04 -1032.261807 0.4958 MDMin: 3 10:28:04 -1032.361452 0.2462 MDMin: 4 10:28:05 -1032.415771 0.1084 MDMin: 5 10:28:06 -1032.437725 0.0655 MDMin: 6 10:28:07 -1032.444828 0.0352 MDMin: 7 10:28:08 -1032.446809 0.0411 MDMin: 8 10:28:09 -1032.447538 0.0248 MDMin: 9 10:28:10 -1032.448204 0.0158 MDMin: 10 10:28:10 -1032.448815 0.0135 MDMin: 11 10:28:11 -1032.449459 0.0112 MDMin: 12 10:28:12 -1032.450109 0.0093 MDMin: 13 10:28:13 -1032.450717 0.0165 MDMin: 14 10:28:14 -1032.451121 0.0461 MDMin: 15 10:28:15 -1032.451162 0.0280 MDMin: 16 10:28:16 -1032.451255 0.0077 MDMin: 17 10:28:16 -1032.451373 0.0051 MDMin: 18 10:28:17 -1032.451516 0.0046 MDMin: 19 10:28:17 -1032.451679 0.0041 MDMin: 20 10:28:18 -1032.451853 0.0045 MDMin: 21 10:28:19 -1032.452027 0.0071 MDMin: 22 10:28:19 -1032.452168 0.0092 MDMin: 23 10:28:20 -1032.452228 0.0067 MDMin: 24 10:28:20 -1032.452275 0.0029 MDMin: 25 10:28:21 -1032.452331 0.0026 MDMin: 26 10:28:22 -1032.452398 0.0025 MDMin: 27 10:28:22 -1032.452471 0.0031 MDMin: 28 10:28:23 -1032.452546 0.0060 MDMin: 29 10:28:24 -1032.452612 0.0102 MDMin: 30 10:28:24 -1032.452646 0.0069 MDMin: 31 10:28:25 -1032.452668 0.0015 MDMin: 32 10:28:26 -1032.452696 0.0013 MDMin: 33 10:28:26 -1032.452730 0.0012 MDMin: 34 10:28:27 -1032.452770 0.0011 MDMin: 35 10:28:28 -1032.452813 0.0012 MDMin: 36 10:28:28 -1032.452859 0.0018 MDMin: 37 10:28:29 -1032.452906 0.0045 MDMin: 38 10:28:30 -1032.452944 0.0099 MDMin: 39 10:28:30 -1032.452956 0.0019 MDMin: 40 10:28:31 -1032.452969 0.0010 MDMin: 41 10:28:32 -1032.452985 0.0011 MDMin: 42 10:28:32 -1032.453005 0.0015 MDMin: 43 10:28:33 -1032.453026 0.0025 MDMin: 44 10:28:33 -1032.453047 0.0051 MDMin: 45 10:28:34 -1032.453063 0.0068 MDMin: 46 10:28:34 -1032.453071 0.0016 MDMin: 47 10:28:35 -1032.453080 0.0006 Optimization terminated successfully. Current function value: 1032.448738 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9036164096914945 Migration Energy: 0.6605448897817041 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6606992750281506, 0.9037309370986009] [6, 0.6606287892165028, 0.9036504563763401] [7, 0.6605448897817041, 0.9036164096914945] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6606992750281506, 0.6606287892165028] Fitting Results: (array([0.66053197, 0.02091337]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6606287892165028, 0.6605448897817041] Fitting Results: (array([0.66040219, 0.04894442]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.6606992750281506, 0.6606287892165028, 0.6605448897817041] Fitting Results: (array([0.66047379, 0.02904978]), array([6.53213855e-10]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.9037309370986009, 0.9036504563763401] Fitting Results: (array([0.90353991, 0.0238789 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.9036504563763401, 0.9036164096914945] Fitting Results: (array([0.9035585 , 0.01986182]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.9037309370986009, 0.9036504563763401, 0.9036164096914945] Fitting Results: (array([0.90354824, 0.02271288]), array([1.34152063e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6604021946799994, 7.159628150166242e-05] Vacancy Formation Energy: [0.9035585035188437, 1.0260332896638857e-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" 0.6604021946799994 "source-unit" "eV" "source-std-uncert-value" 7.159628150166242e-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" [ "hcp" ] } "host-a" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-b" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-c" { "source-value" 5.2093794620314355 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } } { "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" 0.9035585035188437 "source-unit" "eV" "source-std-uncert-value" 1.0260332896638857e-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" [ "hcp" ] } "host-a" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-b" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "host-c" { "source-value" 5.2093794620314355 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Mg" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.0190157640764834 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1900803896278376 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.2093794620314355 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mg" ] } } ]