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_2007_Zr__MO_537826574817_000 hcp [3.234055435585231, 5.167647604979563] 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 10:34:26 -1649.194415 1.1300 MDMin: 1 10:34:27 -1649.293042 0.9531 MDMin: 2 10:34:27 -1649.477869 0.4955 MDMin: 3 10:34:27 -1649.573630 0.1364 MDMin: 4 10:34:27 -1649.600807 0.1228 MDMin: 5 10:34:28 -1649.610244 0.0769 MDMin: 6 10:34:29 -1649.614251 0.0466 MDMin: 7 10:34:29 -1649.617503 0.0362 MDMin: 8 10:34:30 -1649.620504 0.0503 MDMin: 9 10:34:31 -1649.622575 0.1317 MDMin: 10 10:34:32 -1649.623161 0.0496 MDMin: 11 10:34:32 -1649.623822 0.0232 MDMin: 12 10:34:33 -1649.624583 0.0249 MDMin: 13 10:34:34 -1649.625381 0.0354 MDMin: 14 10:34:36 -1649.625976 0.0431 MDMin: 15 10:34:36 -1649.626294 0.0205 MDMin: 16 10:34:37 -1649.626595 0.0113 MDMin: 17 10:34:37 -1649.626946 0.0111 MDMin: 18 10:34:38 -1649.627346 0.0154 MDMin: 19 10:34:39 -1649.627686 0.0260 MDMin: 20 10:34:40 -1649.627882 0.0190 MDMin: 21 10:34:41 -1649.628003 0.0053 MDMin: 22 10:34:42 -1649.628155 0.0050 MDMin: 23 10:34:43 -1649.628358 0.0050 MDMin: 24 10:34:43 -1649.628568 0.0090 MDMin: 25 10:34:44 -1649.628768 0.0186 MDMin: 26 10:34:45 -1649.628844 0.0103 MDMin: 27 10:34:46 -1649.628897 0.0032 MDMin: 28 10:34:47 -1649.628970 0.0030 MDMin: 29 10:34:48 -1649.629073 0.0028 MDMin: 30 10:34:49 -1649.629184 0.0026 MDMin: 31 10:34:50 -1649.629312 0.0042 MDMin: 32 10:34:51 -1649.629408 0.0124 MDMin: 33 10:34:52 -1649.629430 0.0021 MDMin: 34 10:34:53 -1649.629468 0.0019 MDMin: 35 10:34:54 -1649.629515 0.0019 MDMin: 36 10:34:55 -1649.629567 0.0018 MDMin: 37 10:34:55 -1649.629627 0.0040 MDMin: 38 10:34:56 -1649.629672 0.0107 MDMin: 39 10:34:57 -1649.629683 0.0015 MDMin: 40 10:34:58 -1649.629702 0.0013 MDMin: 41 10:34:58 -1649.629724 0.0014 MDMin: 42 10:34:59 -1649.629750 0.0021 MDMin: 43 10:35:01 -1649.629777 0.0048 MDMin: 44 10:35:01 -1649.629792 0.0064 MDMin: 45 10:35:02 -1649.629796 0.0025 MDMin: 46 10:35:03 -1649.629804 0.0012 MDMin: 47 10:35:04 -1649.629814 0.0013 MDMin: 48 10:35:05 -1649.629825 0.0016 MDMin: 49 10:35:06 -1649.629837 0.0027 MDMin: 50 10:35:06 -1649.629846 0.0029 MDMin: 51 10:35:07 -1649.629850 0.0009 Optimization terminated successfully. Current function value: 1649.628723 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6907189228966217 Migration Energy: 0.7231468407044304 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:35:10 -2856.710186 1.1329 MDMin: 1 10:35:11 -2856.809307 0.9558 MDMin: 2 10:35:12 -2856.995211 0.4970 MDMin: 3 10:35:13 -2857.091715 0.1371 MDMin: 4 10:35:15 -2857.118784 0.1237 MDMin: 5 10:35:17 -2857.127904 0.0750 MDMin: 6 10:35:18 -2857.131822 0.0471 MDMin: 7 10:35:18 -2857.135124 0.0357 MDMin: 8 10:35:20 -2857.138214 0.0507 MDMin: 9 10:35:21 -2857.140402 0.1317 MDMin: 10 10:35:22 -2857.141031 0.0504 MDMin: 11 10:35:23 -2857.141727 0.0229 MDMin: 12 10:35:24 -2857.142554 0.0247 MDMin: 13 10:35:25 -2857.143428 0.0350 MDMin: 14 10:35:27 -2857.144108 0.0451 MDMin: 15 10:35:28 -2857.144464 0.0222 MDMin: 16 10:35:29 -2857.144780 0.0108 MDMin: 17 10:35:30 -2857.145164 0.0108 MDMin: 18 10:35:31 -2857.145598 0.0138 MDMin: 19 10:35:32 -2857.145985 0.0245 MDMin: 20 10:35:33 -2857.146212 0.0191 MDMin: 21 10:35:34 -2857.146334 0.0052 MDMin: 22 10:35:35 -2857.146505 0.0050 MDMin: 23 10:35:36 -2857.146725 0.0047 MDMin: 24 10:35:37 -2857.146966 0.0065 MDMin: 25 10:35:38 -2857.147200 0.0154 MDMin: 26 10:35:40 -2857.147303 0.0130 MDMin: 27 10:35:40 -2857.147342 0.0043 MDMin: 28 10:35:41 -2857.147417 0.0032 MDMin: 29 10:35:42 -2857.147514 0.0035 MDMin: 30 10:35:43 -2857.147630 0.0043 MDMin: 31 10:35:44 -2857.147742 0.0084 MDMin: 32 10:35:46 -2857.147814 0.0098 MDMin: 33 10:35:46 -2857.147841 0.0021 MDMin: 34 10:35:47 -2857.147888 0.0020 MDMin: 35 10:35:49 -2857.147951 0.0019 MDMin: 36 10:35:50 -2857.148025 0.0021 MDMin: 37 10:35:52 -2857.148108 0.0039 MDMin: 38 10:35:53 -2857.148179 0.0106 MDMin: 39 10:35:54 -2857.148200 0.0023 MDMin: 40 10:35:56 -2857.148223 0.0015 MDMin: 41 10:35:57 -2857.148250 0.0014 MDMin: 42 10:35:57 -2857.148288 0.0016 MDMin: 43 10:35:59 -2857.148329 0.0025 MDMin: 44 10:36:00 -2857.148368 0.0053 MDMin: 45 10:36:01 -2857.148386 0.0030 MDMin: 46 10:36:02 -2857.148395 0.0011 MDMin: 47 10:36:03 -2857.148412 0.0011 MDMin: 48 10:36:05 -2857.148433 0.0011 MDMin: 49 10:36:05 -2857.148459 0.0011 MDMin: 50 10:36:06 -2857.148488 0.0014 MDMin: 51 10:36:07 -2857.148515 0.0039 MDMin: 52 10:36:08 -2857.148528 0.0031 MDMin: 53 10:36:09 -2857.148531 0.0013 MDMin: 54 10:36:09 -2857.148538 0.0009 Optimization terminated successfully. Current function value: 2857.147454 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6890834844280107 Migration Energy: 0.723123608484002 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:36:11 -4541.925061 1.1357 MDMin: 1 10:36:12 -4542.024631 0.9583 MDMin: 2 10:36:13 -4542.211404 0.4982 MDMin: 3 10:36:14 -4542.308333 0.1373 MDMin: 4 10:36:16 -4542.335409 0.1242 MDMin: 5 10:36:17 -4542.344435 0.0744 MDMin: 6 10:36:19 -4542.348298 0.0474 MDMin: 7 10:36:20 -4542.351566 0.0358 MDMin: 8 10:36:22 -4542.354616 0.0510 MDMin: 9 10:36:23 -4542.356788 0.1317 MDMin: 10 10:36:24 -4542.357440 0.0538 MDMin: 11 10:36:25 -4542.358123 0.0238 MDMin: 12 10:36:27 -4542.358940 0.0258 MDMin: 13 10:36:29 -4542.359813 0.0344 MDMin: 14 10:36:29 -4542.360526 0.0446 MDMin: 15 10:36:31 -4542.360927 0.0270 MDMin: 16 10:36:32 -4542.361250 0.0118 MDMin: 17 10:36:33 -4542.361647 0.0114 MDMin: 18 10:36:33 -4542.362101 0.0141 MDMin: 19 10:36:35 -4542.362531 0.0253 MDMin: 20 10:36:36 -4542.362813 0.0259 MDMin: 21 10:36:38 -4542.362944 0.0052 MDMin: 22 10:36:39 -4542.363131 0.0049 MDMin: 23 10:36:40 -4542.363367 0.0047 MDMin: 24 10:36:41 -4542.363634 0.0077 MDMin: 25 10:36:43 -4542.363893 0.0185 MDMin: 26 10:36:44 -4542.364022 0.0196 MDMin: 27 10:36:45 -4542.364062 0.0068 MDMin: 28 10:36:47 -4542.364140 0.0040 MDMin: 29 10:36:47 -4542.364244 0.0041 MDMin: 30 10:36:49 -4542.364363 0.0060 MDMin: 31 10:36:51 -4542.364481 0.0108 MDMin: 32 10:36:53 -4542.364557 0.0119 MDMin: 33 10:36:55 -4542.364593 0.0023 MDMin: 34 10:36:56 -4542.364646 0.0020 MDMin: 35 10:36:57 -4542.364714 0.0021 MDMin: 36 10:36:59 -4542.364798 0.0025 MDMin: 37 10:37:00 -4542.364884 0.0057 MDMin: 38 10:37:01 -4542.364953 0.0127 MDMin: 39 10:37:02 -4542.364969 0.0026 MDMin: 40 10:37:03 -4542.364999 0.0020 MDMin: 41 10:37:05 -4542.365038 0.0023 MDMin: 42 10:37:06 -4542.365081 0.0037 MDMin: 43 10:37:07 -4542.365121 0.0063 MDMin: 44 10:37:08 -4542.365144 0.0038 MDMin: 45 10:37:09 -4542.365161 0.0015 MDMin: 46 10:37:11 -4542.365184 0.0013 MDMin: 47 10:37:11 -4542.365212 0.0016 MDMin: 48 10:37:12 -4542.365244 0.0028 MDMin: 49 10:37:14 -4542.365271 0.0049 MDMin: 50 10:37:15 -4542.365287 0.0023 MDMin: 51 10:37:16 -4542.365298 0.0011 MDMin: 52 10:37:17 -4542.365315 0.0010 MDMin: 53 10:37:18 -4542.365336 0.0013 MDMin: 54 10:37:19 -4542.365358 0.0024 MDMin: 55 10:37:19 -4542.365377 0.0040 MDMin: 56 10:37:19 -4542.365387 0.0014 MDMin: 57 10:37:19 -4542.365396 0.0009 Optimization terminated successfully. Current function value: 4542.364331 Iterations: 15 Function evaluations: 30 Formation Energy: 1.6882969728303578 Migration Energy: 0.7231672604921187 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.7231468407044304, 1.6907189228966217] [6, 0.723123608484002, 1.6890834844280107] [7, 0.7231672604921187, 1.6882969728303578] [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: [0.7231468407044304, 0.723123608484002] Fitting Results: (array([0.7230917 , 0.00689308]), 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: [0.723123608484002, 0.7231672604921187] Fitting Results: (array([ 0.7232415 , -0.02546528]), 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: [0.7231468407044304, 0.723123608484002, 0.7231672604921187] Fitting Results: (array([ 0.72315885, -0.00249939]), array([8.7046142e-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: [1.6907189228966217, 1.6890834844280107] Fitting Results: (array([1.686837 , 0.48523999]), 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: [1.6890834844280107, 1.6882969728303578] Fitting Results: (array([1.68695928, 0.45882733]), 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: [1.6907189228966217, 1.6890834844280107, 1.6882969728303578] Fitting Results: (array([1.68689182, 0.47757334]), array([5.79963656e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.723241503277577, 8.264898732623926e-05] Vacancy Formation Energy: [1.6869592838138776, 6.746261361745276e-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" 0.723241503277577 "source-unit" "eV" "source-std-uncert-value" 8.264898732623926e-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" 3.234055435585231 "source-unit" "angstrom" } "host-b" { "source-value" 3.234055435585231 "source-unit" "angstrom" } "host-c" { "source-value" 5.167647604979563 "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" 1.6869592838138776 "source-unit" "eV" "source-std-uncert-value" 6.746261361745276e-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" 3.234055435585231 "source-unit" "angstrom" } "host-b" { "source-value" 3.234055435585231 "source-unit" "angstrom" } "host-c" { "source-value" 5.167647604979563 "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" -13.269418381413614 "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" 3.234055435585231 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.234055435585231 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.167647604979563 "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" ] } } ]