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: Zr EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 hcp [3.234055244384789, 5.167650199630014] 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 10:34:28 -1649.194411 1.1300 MDMin: 1 10:34:28 -1649.293038 0.9531 MDMin: 2 10:34:29 -1649.477866 0.4955 MDMin: 3 10:34:29 -1649.573626 0.1364 MDMin: 4 10:34:30 -1649.600805 0.1228 MDMin: 5 10:34:31 -1649.610240 0.0770 MDMin: 6 10:34:31 -1649.614251 0.0465 MDMin: 7 10:34:32 -1649.617504 0.0361 MDMin: 8 10:34:33 -1649.620508 0.0501 MDMin: 9 10:34:33 -1649.622589 0.1328 MDMin: 10 10:34:34 -1649.623182 0.0511 MDMin: 11 10:34:34 -1649.623831 0.0235 MDMin: 12 10:34:35 -1649.624581 0.0250 MDMin: 13 10:34:36 -1649.625371 0.0348 MDMin: 14 10:34:37 -1649.625971 0.0427 MDMin: 15 10:34:37 -1649.626296 0.0220 MDMin: 16 10:34:38 -1649.626591 0.0116 MDMin: 17 10:34:39 -1649.626936 0.0113 MDMin: 18 10:34:40 -1649.627332 0.0151 MDMin: 19 10:34:41 -1649.627674 0.0258 MDMin: 20 10:34:41 -1649.627879 0.0204 MDMin: 21 10:34:42 -1649.627997 0.0053 MDMin: 22 10:34:43 -1649.628148 0.0049 MDMin: 23 10:34:43 -1649.628350 0.0048 MDMin: 24 10:34:44 -1649.628561 0.0086 MDMin: 25 10:34:45 -1649.628768 0.0183 MDMin: 26 10:34:45 -1649.628849 0.0124 MDMin: 27 10:34:46 -1649.628895 0.0032 MDMin: 28 10:34:47 -1649.628966 0.0030 MDMin: 29 10:34:48 -1649.629064 0.0028 MDMin: 30 10:34:48 -1649.629174 0.0026 MDMin: 31 10:34:49 -1649.629300 0.0055 MDMin: 32 10:34:50 -1649.629404 0.0167 MDMin: 33 10:34:51 -1649.629436 0.0065 MDMin: 34 10:34:51 -1649.629456 0.0019 MDMin: 35 10:34:52 -1649.629489 0.0018 MDMin: 36 10:34:53 -1649.629528 0.0019 MDMin: 37 10:34:54 -1649.629579 0.0017 MDMin: 38 10:34:56 -1649.629632 0.0035 MDMin: 39 10:34:56 -1649.629681 0.0103 MDMin: 40 10:34:57 -1649.629698 0.0050 MDMin: 41 10:34:58 -1649.629706 0.0016 MDMin: 42 10:34:59 -1649.629719 0.0014 MDMin: 43 10:35:00 -1649.629737 0.0013 MDMin: 44 10:35:01 -1649.629759 0.0015 MDMin: 45 10:35:02 -1649.629782 0.0033 MDMin: 46 10:35:03 -1649.629801 0.0065 MDMin: 47 10:35:04 -1649.629806 0.0010 MDMin: 48 10:35:05 -1649.629814 0.0011 MDMin: 49 10:35:06 -1649.629825 0.0011 MDMin: 50 10:35:08 -1649.629837 0.0016 MDMin: 51 10:35:08 -1649.629849 0.0034 MDMin: 52 10:35:09 -1649.629856 0.0035 MDMin: 53 10:35:10 -1649.629858 0.0009 Optimization terminated successfully. Current function value: 1649.628732 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6907225596912667 Migration Energy: 0.7231351365583123 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:35:11 -2856.710185 1.1329 MDMin: 1 10:35:12 -2856.809305 0.9558 MDMin: 2 10:35:13 -2856.995205 0.4970 MDMin: 3 10:35:14 -2857.091710 0.1371 MDMin: 4 10:35:15 -2857.118784 0.1237 MDMin: 5 10:35:16 -2857.127903 0.0750 MDMin: 6 10:35:16 -2857.131820 0.0469 MDMin: 7 10:35:17 -2857.135124 0.0355 MDMin: 8 10:35:19 -2857.138220 0.0501 MDMin: 9 10:35:19 -2857.140435 0.1323 MDMin: 10 10:35:20 -2857.141090 0.0552 MDMin: 11 10:35:21 -2857.141752 0.0237 MDMin: 12 10:35:22 -2857.142542 0.0252 MDMin: 13 10:35:23 -2857.143391 0.0332 MDMin: 14 10:35:24 -2857.144081 0.0435 MDMin: 15 10:35:25 -2857.144463 0.0267 MDMin: 16 10:35:25 -2857.144763 0.0113 MDMin: 17 10:35:27 -2857.145130 0.0105 MDMin: 18 10:35:28 -2857.145555 0.0130 MDMin: 19 10:35:28 -2857.145953 0.0233 MDMin: 20 10:35:29 -2857.146213 0.0238 MDMin: 21 10:35:31 -2857.146328 0.0052 MDMin: 22 10:35:31 -2857.146496 0.0049 MDMin: 23 10:35:32 -2857.146714 0.0045 MDMin: 24 10:35:33 -2857.146958 0.0052 MDMin: 25 10:35:35 -2857.147208 0.0123 MDMin: 26 10:35:36 -2857.147348 0.0195 MDMin: 27 10:35:37 -2857.147375 0.0088 MDMin: 28 10:35:38 -2857.147444 0.0041 MDMin: 29 10:35:39 -2857.147519 0.0036 MDMin: 30 10:35:40 -2857.147616 0.0039 MDMin: 31 10:35:41 -2857.147712 0.0059 MDMin: 32 10:35:43 -2857.147797 0.0087 MDMin: 33 10:35:44 -2857.147837 0.0035 MDMin: 34 10:35:44 -2857.147882 0.0023 MDMin: 35 10:35:45 -2857.147936 0.0026 MDMin: 36 10:35:46 -2857.148000 0.0033 MDMin: 37 10:35:47 -2857.148063 0.0053 MDMin: 38 10:35:49 -2857.148105 0.0056 MDMin: 39 10:35:50 -2857.148128 0.0019 MDMin: 40 10:35:51 -2857.148158 0.0015 MDMin: 41 10:35:53 -2857.148198 0.0017 MDMin: 42 10:35:53 -2857.148244 0.0022 MDMin: 43 10:35:55 -2857.148292 0.0043 MDMin: 44 10:35:55 -2857.148318 0.0047 MDMin: 45 10:35:56 -2857.148329 0.0012 MDMin: 46 10:35:57 -2857.148347 0.0012 MDMin: 47 10:35:59 -2857.148373 0.0012 MDMin: 48 10:35:59 -2857.148403 0.0014 MDMin: 49 10:36:01 -2857.148435 0.0027 MDMin: 50 10:36:02 -2857.148460 0.0049 MDMin: 51 10:36:03 -2857.148468 0.0011 MDMin: 52 10:36:04 -2857.148479 0.0010 MDMin: 53 10:36:05 -2857.148496 0.0010 MDMin: 54 10:36:06 -2857.148514 0.0014 MDMin: 55 10:36:07 -2857.148532 0.0027 MDMin: 56 10:36:08 -2857.148543 0.0028 MDMin: 57 10:36:09 -2857.148549 0.0008 Optimization terminated successfully. Current function value: 2857.147465 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6890890871427473 Migration Energy: 0.7231089401789177 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:36:12 -4541.925058 1.1357 MDMin: 1 10:36:13 -4542.024627 0.9583 MDMin: 2 10:36:14 -4542.211399 0.4983 MDMin: 3 10:36:14 -4542.308329 0.1373 MDMin: 4 10:36:15 -4542.335406 0.1243 MDMin: 5 10:36:16 -4542.344433 0.0746 MDMin: 6 10:36:16 -4542.348295 0.0473 MDMin: 7 10:36:17 -4542.351561 0.0357 MDMin: 8 10:36:18 -4542.354611 0.0510 MDMin: 9 10:36:19 -4542.356786 0.1310 MDMin: 10 10:36:20 -4542.357442 0.0543 MDMin: 11 10:36:21 -4542.358121 0.0239 MDMin: 12 10:36:22 -4542.358933 0.0260 MDMin: 13 10:36:23 -4542.359802 0.0341 MDMin: 14 10:36:24 -4542.360514 0.0442 MDMin: 15 10:36:26 -4542.360916 0.0272 MDMin: 16 10:36:28 -4542.361239 0.0118 MDMin: 17 10:36:29 -4542.361636 0.0114 MDMin: 18 10:36:31 -4542.362089 0.0141 MDMin: 19 10:36:31 -4542.362519 0.0253 MDMin: 20 10:36:33 -4542.362803 0.0260 MDMin: 21 10:36:34 -4542.362933 0.0052 MDMin: 22 10:36:35 -4542.363124 0.0049 MDMin: 23 10:36:36 -4542.363356 0.0048 MDMin: 24 10:36:37 -4542.363630 0.0078 MDMin: 25 10:36:39 -4542.363879 0.0187 MDMin: 26 10:36:41 -4542.364010 0.0190 MDMin: 27 10:36:42 -4542.364051 0.0063 MDMin: 28 10:36:44 -4542.364133 0.0038 MDMin: 29 10:36:46 -4542.364238 0.0040 MDMin: 30 10:36:48 -4542.364361 0.0059 MDMin: 31 10:36:49 -4542.364479 0.0110 MDMin: 32 10:36:50 -4542.364556 0.0120 MDMin: 33 10:36:50 -4542.364590 0.0021 MDMin: 34 10:36:51 -4542.364643 0.0020 MDMin: 35 10:36:52 -4542.364712 0.0020 MDMin: 36 10:36:53 -4542.364794 0.0018 MDMin: 37 10:36:54 -4542.364887 0.0036 MDMin: 38 10:36:56 -4542.364969 0.0107 MDMin: 39 10:36:57 -4542.364998 0.0048 MDMin: 40 10:36:58 -4542.365014 0.0014 MDMin: 41 10:36:59 -4542.365040 0.0014 MDMin: 42 10:37:01 -4542.365075 0.0013 MDMin: 43 10:37:02 -4542.365119 0.0014 MDMin: 44 10:37:03 -4542.365167 0.0026 MDMin: 45 10:37:04 -4542.365214 0.0072 MDMin: 46 10:37:04 -4542.365232 0.0039 MDMin: 47 10:37:06 -4542.365241 0.0011 MDMin: 48 10:37:07 -4542.365257 0.0010 MDMin: 49 10:37:09 -4542.365279 0.0011 MDMin: 50 10:37:10 -4542.365305 0.0011 MDMin: 51 10:37:11 -4542.365336 0.0020 MDMin: 52 10:37:12 -4542.365364 0.0054 MDMin: 53 10:37:13 -4542.365376 0.0031 MDMin: 54 10:37:14 -4542.365383 0.0008 Optimization terminated successfully. Current function value: 4542.364317 Iterations: 15 Function evaluations: 30 Formation Energy: 1.688302849574029 Migration Energy: 0.7231789910201769 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7231351365583123, 1.6907225596912667] [6, 0.7231089401789177, 1.6890890871427473] [7, 0.7231789910201769, 1.688302849574029] [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: [0.7231351365583123, 0.7231089401789177] Fitting Results: (array([0.72307296, 0.00777255]), 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: [0.7231089401789177, 0.7231789910201769] Fitting Results: (array([ 0.72329813, -0.04086556]), 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: [0.7231351365583123, 0.7231089401789177, 0.7231789910201769] Fitting Results: (array([ 0.7231739 , -0.00634534]), array([1.96666436e-09]), 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: [1.6907225596912667, 1.6890890871427473] Fitting Results: (array([1.68684531, 0.48465669]), 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: [1.6890890871427473, 1.688302849574029] Fitting Results: (array([1.68696563, 0.45866747]), 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: [1.6907225596912667, 1.6890890871427473, 1.688302849574029] Fitting Results: (array([1.68689925, 0.47711296]), array([5.61517326e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.7232981326084605, 0.00012423040371423166] Vacancy Formation Energy: [1.6869656266225082, 6.638108608369997e-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" 0.7232981326084605 "source-unit" "eV" "source-std-uncert-value" 0.00012423040371423166 } "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" 3.234055244384789 "source-unit" "angstrom" } "host-b" { "source-value" 3.234055244384789 "source-unit" "angstrom" } "host-c" { "source-value" 5.167650199630014 "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" [ "Zr" ] } } { "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" 1.6869656266225082 "source-unit" "eV" "source-std-uncert-value" 6.638108608369997e-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" 3.234055244384789 "source-unit" "angstrom" } "host-b" { "source-value" 3.234055244384789 "source-unit" "angstrom" } "host-c" { "source-value" 5.167650199630014 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.26941839043575 "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" 3.234055244384789 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.234055244384789 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.167650199630014 "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" [ "Zr" ] } } ]