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 EAM_Dynamo_SunMendelevBecker_2006_Mg__MO_848345414202_005 hcp [3.184214037202523, 5.18442318913527] 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 10:21:18 -378.807954 0.7596 MDMin: 1 10:21:20 -378.854539 0.6846 MDMin: 2 10:21:20 -378.959898 0.4772 MDMin: 3 10:21:20 -379.053389 0.2140 MDMin: 4 10:21:21 -379.103963 0.0748 MDMin: 5 10:21:21 -379.123509 0.0481 MDMin: 6 10:21:21 -379.128305 0.0669 MDMin: 7 10:21:21 -379.128810 0.0550 MDMin: 8 10:21:21 -379.129773 0.0292 MDMin: 9 10:21:22 -379.130760 0.0144 MDMin: 10 10:21:23 -379.131703 0.0130 MDMin: 11 10:21:23 -379.132692 0.0128 MDMin: 12 10:21:24 -379.133661 0.0135 MDMin: 13 10:21:24 -379.134476 0.0285 MDMin: 14 10:21:25 -379.134810 0.0307 MDMin: 15 10:21:26 -379.134901 0.0136 MDMin: 16 10:21:26 -379.135077 0.0073 MDMin: 17 10:21:27 -379.135305 0.0070 MDMin: 18 10:21:28 -379.135575 0.0064 MDMin: 19 10:21:28 -379.135875 0.0093 MDMin: 20 10:21:29 -379.136178 0.0130 MDMin: 21 10:21:30 -379.136398 0.0201 MDMin: 22 10:21:31 -379.136481 0.0049 MDMin: 23 10:21:32 -379.136594 0.0043 MDMin: 24 10:21:33 -379.136735 0.0041 MDMin: 25 10:21:34 -379.136903 0.0044 MDMin: 26 10:21:35 -379.137087 0.0068 MDMin: 27 10:21:35 -379.137271 0.0140 MDMin: 28 10:21:36 -379.137374 0.0172 MDMin: 29 10:21:36 -379.137403 0.0073 MDMin: 30 10:21:38 -379.137460 0.0034 MDMin: 31 10:21:39 -379.137533 0.0033 MDMin: 32 10:21:40 -379.137624 0.0033 MDMin: 33 10:21:41 -379.137728 0.0045 MDMin: 34 10:21:41 -379.137837 0.0084 MDMin: 35 10:21:42 -379.137924 0.0136 MDMin: 36 10:21:43 -379.137964 0.0036 MDMin: 37 10:21:44 -379.138010 0.0026 MDMin: 38 10:21:45 -379.138069 0.0024 MDMin: 39 10:21:46 -379.138140 0.0026 MDMin: 40 10:21:46 -379.138221 0.0039 MDMin: 41 10:21:47 -379.138304 0.0085 MDMin: 42 10:21:48 -379.138365 0.0120 MDMin: 43 10:21:49 -379.138392 0.0020 MDMin: 44 10:21:50 -379.138426 0.0020 MDMin: 45 10:21:51 -379.138472 0.0019 MDMin: 46 10:21:51 -379.138527 0.0019 MDMin: 47 10:21:52 -379.138590 0.0022 MDMin: 48 10:21:53 -379.138658 0.0045 MDMin: 49 10:21:53 -379.138718 0.0104 MDMin: 50 10:21:54 -379.138745 0.0043 MDMin: 51 10:21:55 -379.138764 0.0016 MDMin: 52 10:21:56 -379.138791 0.0016 MDMin: 53 10:21:57 -379.138825 0.0016 MDMin: 54 10:21:58 -379.138865 0.0016 MDMin: 55 10:21:58 -379.138911 0.0025 MDMin: 56 10:21:59 -379.138959 0.0049 MDMin: 57 10:22:01 -379.138996 0.0091 MDMin: 58 10:22:01 -379.139009 0.0014 MDMin: 59 10:22:02 -379.139027 0.0013 MDMin: 60 10:22:02 -379.139051 0.0013 MDMin: 61 10:22:04 -379.139079 0.0013 MDMin: 62 10:22:05 -379.139113 0.0013 MDMin: 63 10:22:06 -379.139149 0.0016 MDMin: 64 10:22:06 -379.139187 0.0030 MDMin: 65 10:22:07 -379.139214 0.0054 MDMin: 66 10:22:08 -379.139223 0.0014 MDMin: 67 10:22:08 -379.139237 0.0011 MDMin: 68 10:22:09 -379.139253 0.0011 MDMin: 69 10:22:10 -379.139272 0.0011 MDMin: 70 10:22:11 -379.139294 0.0013 MDMin: 71 10:22:11 -379.139315 0.0021 MDMin: 72 10:22:12 -379.139332 0.0030 MDMin: 73 10:22:13 -379.139341 0.0013 MDMin: 74 10:22:14 -379.139351 0.0010 MDMin: 75 10:22:14 -379.139363 0.0010 Optimization terminated successfully. Current function value: 379.136687 Iterations: 15 Function evaluations: 30 Formation Energy: 0.874958751112672 Migration Energy: 0.6311855574124934 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:22:19 -657.030037 0.7586 MDMin: 1 10:22:20 -657.076504 0.6837 MDMin: 2 10:22:21 -657.181585 0.4766 MDMin: 3 10:22:22 -657.274706 0.2132 MDMin: 4 10:22:24 -657.324725 0.0685 MDMin: 5 10:22:25 -657.343775 0.0467 MDMin: 6 10:22:26 -657.348069 0.0693 MDMin: 7 10:22:27 -657.348442 0.0593 MDMin: 8 10:22:29 -657.349313 0.0330 MDMin: 9 10:22:30 -657.350240 0.0144 MDMin: 10 10:22:31 -657.351132 0.0121 MDMin: 11 10:22:32 -657.352080 0.0123 MDMin: 12 10:22:33 -657.353025 0.0152 MDMin: 13 10:22:34 -657.353828 0.0323 MDMin: 14 10:22:35 -657.354147 0.0273 MDMin: 15 10:22:36 -657.354242 0.0115 MDMin: 16 10:22:37 -657.354424 0.0067 MDMin: 17 10:22:37 -657.354660 0.0063 MDMin: 18 10:22:38 -657.354942 0.0059 MDMin: 19 10:22:39 -657.355255 0.0073 MDMin: 20 10:22:40 -657.355579 0.0102 MDMin: 21 10:22:40 -657.355827 0.0150 MDMin: 22 10:22:40 -657.355915 0.0051 MDMin: 23 10:22:41 -657.356022 0.0044 MDMin: 24 10:22:42 -657.356154 0.0043 MDMin: 25 10:22:42 -657.356308 0.0053 MDMin: 26 10:22:43 -657.356472 0.0093 MDMin: 27 10:22:44 -657.356609 0.0158 MDMin: 28 10:22:44 -657.356668 0.0063 MDMin: 29 10:22:45 -657.356725 0.0032 MDMin: 30 10:22:46 -657.356798 0.0031 MDMin: 31 10:22:47 -657.356889 0.0032 MDMin: 32 10:22:47 -657.356991 0.0044 MDMin: 33 10:22:49 -657.357098 0.0088 MDMin: 34 10:22:50 -657.357179 0.0141 MDMin: 35 10:22:51 -657.357213 0.0027 MDMin: 36 10:22:52 -657.357256 0.0022 MDMin: 37 10:22:53 -657.357312 0.0021 MDMin: 38 10:22:54 -657.357379 0.0022 MDMin: 39 10:22:54 -657.357455 0.0032 MDMin: 40 10:22:55 -657.357534 0.0069 MDMin: 41 10:22:55 -657.357599 0.0131 MDMin: 42 10:22:56 -657.357622 0.0018 MDMin: 43 10:22:57 -657.357652 0.0017 MDMin: 44 10:22:58 -657.357691 0.0016 MDMin: 45 10:22:59 -657.357738 0.0016 MDMin: 46 10:23:00 -657.357792 0.0018 MDMin: 47 10:23:01 -657.357851 0.0039 MDMin: 48 10:23:02 -657.357905 0.0092 MDMin: 49 10:23:04 -657.357932 0.0059 MDMin: 50 10:23:05 -657.357947 0.0013 MDMin: 51 10:23:06 -657.357969 0.0014 MDMin: 52 10:23:07 -657.357998 0.0013 MDMin: 53 10:23:08 -657.358032 0.0013 MDMin: 54 10:23:09 -657.358073 0.0013 MDMin: 55 10:23:10 -657.358118 0.0016 MDMin: 56 10:23:11 -657.358164 0.0037 MDMin: 57 10:23:11 -657.358201 0.0075 MDMin: 58 10:23:11 -657.358210 0.0022 MDMin: 59 10:23:12 -657.358226 0.0015 MDMin: 60 10:23:13 -657.358245 0.0013 MDMin: 61 10:23:14 -657.358268 0.0017 MDMin: 62 10:23:15 -657.358292 0.0022 MDMin: 63 10:23:16 -657.358317 0.0037 MDMin: 64 10:23:16 -657.358335 0.0033 MDMin: 65 10:23:17 -657.358347 0.0015 MDMin: 66 10:23:17 -657.358361 0.0011 MDMin: 67 10:23:18 -657.358378 0.0011 MDMin: 68 10:23:19 -657.358398 0.0014 MDMin: 69 10:23:20 -657.358420 0.0023 MDMin: 70 10:23:20 -657.358440 0.0035 MDMin: 71 10:23:21 -657.358452 0.0025 MDMin: 72 10:23:22 -657.358463 0.0012 MDMin: 73 10:23:23 -657.358474 0.0010 Optimization terminated successfully. Current function value: 657.355830 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8748059649547031 Migration Energy: 0.6330599954144418 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:23:28 -1045.316494 0.7587 MDMin: 1 10:23:29 -1045.362964 0.6838 MDMin: 2 10:23:30 -1045.468046 0.4767 MDMin: 3 10:23:31 -1045.561143 0.2132 MDMin: 4 10:23:31 -1045.611051 0.0669 MDMin: 5 10:23:32 -1045.629920 0.0461 MDMin: 6 10:23:33 -1045.634040 0.0695 MDMin: 7 10:23:33 -1045.634398 0.0595 MDMin: 8 10:23:34 -1045.635228 0.0334 MDMin: 9 10:23:35 -1045.636118 0.0133 MDMin: 10 10:23:36 -1045.636970 0.0117 MDMin: 11 10:23:37 -1045.637872 0.0122 MDMin: 12 10:23:38 -1045.638762 0.0153 MDMin: 13 10:23:39 -1045.639520 0.0323 MDMin: 14 10:23:40 -1045.639812 0.0252 MDMin: 15 10:23:41 -1045.639911 0.0094 MDMin: 16 10:23:41 -1045.640094 0.0062 MDMin: 17 10:23:43 -1045.640327 0.0060 MDMin: 18 10:23:44 -1045.640604 0.0055 MDMin: 19 10:23:44 -1045.640915 0.0079 MDMin: 20 10:23:45 -1045.641222 0.0110 MDMin: 21 10:23:45 -1045.641448 0.0166 MDMin: 22 10:23:46 -1045.641523 0.0047 MDMin: 23 10:23:47 -1045.641631 0.0039 MDMin: 24 10:23:48 -1045.641768 0.0039 MDMin: 25 10:23:48 -1045.641928 0.0040 MDMin: 26 10:23:49 -1045.642100 0.0076 MDMin: 27 10:23:50 -1045.642259 0.0143 MDMin: 28 10:23:51 -1045.642332 0.0108 MDMin: 29 10:23:51 -1045.642372 0.0025 MDMin: 30 10:23:52 -1045.642432 0.0024 MDMin: 31 10:23:53 -1045.642510 0.0023 MDMin: 32 10:23:54 -1045.642603 0.0023 MDMin: 33 10:23:55 -1045.642710 0.0024 MDMin: 34 10:23:56 -1045.642824 0.0035 MDMin: 35 10:23:56 -1045.642936 0.0108 MDMin: 36 10:23:57 -1045.642997 0.0160 MDMin: 37 10:23:57 -1045.643007 0.0092 MDMin: 38 10:23:58 -1045.643031 0.0017 MDMin: 39 10:23:59 -1045.643065 0.0016 MDMin: 40 10:24:00 -1045.643109 0.0016 MDMin: 41 10:24:00 -1045.643163 0.0016 MDMin: 42 10:24:01 -1045.643223 0.0015 MDMin: 43 10:24:01 -1045.643291 0.0018 MDMin: 44 10:24:02 -1045.643360 0.0028 MDMin: 45 10:24:03 -1045.643419 0.0082 MDMin: 46 10:24:04 -1045.643445 0.0039 MDMin: 47 10:24:04 -1045.643461 0.0015 MDMin: 48 10:24:05 -1045.643482 0.0013 MDMin: 49 10:24:06 -1045.643510 0.0013 MDMin: 50 10:24:07 -1045.643542 0.0016 MDMin: 51 10:24:08 -1045.643579 0.0030 MDMin: 52 10:24:10 -1045.643613 0.0051 MDMin: 53 10:24:10 -1045.643634 0.0052 MDMin: 54 10:24:11 -1045.643645 0.0010 Optimization terminated successfully. Current function value: 1045.641017 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8747297112065553 Migration Energy: 0.6342112583449762 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6311855574124934, 0.874958751112672] [6, 0.6330599954144418, 0.8748059649547031] [7, 0.6342112583449762, 0.8747297112065553] [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: [0.6311855574124934, 0.6330599954144418] Fitting Results: (array([ 0.63563477, -0.55615193]), 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: [0.6330599954144418, 0.6342112583449762] Fitting Results: (array([ 0.63616931, -0.67161235]), 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: [0.6311855574124934, 0.6330599954144418, 0.6342112583449762] Fitting Results: (array([ 0.63587441, -0.58966593]), array([1.10826329e-08]), 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: [0.874958751112672, 0.8748059649547031] Fitting Results: (array([0.87459609, 0.04533216]), 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: [0.8748059649547031, 0.8747297112065553] Fitting Results: (array([0.87460002, 0.04448416]), 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: [0.874958751112672, 0.8748059649547031, 0.8747297112065553] Fitting Results: (array([0.87459785, 0.04508601]), array([5.97819651e-13]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.6361693118331293, 0.0002949064330911577] Vacancy Formation Energy: [0.8746000197923827, 2.165947205035046e-06] 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" 0.6361693118331293 "source-unit" "eV" "source-std-uncert-value" 0.0002949064330911577 } "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" 3.184214037202523 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214037202523 "source-unit" "angstrom" } "host-c" { "source-value" 5.18442318913527 "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" 0.8746000197923827 "source-unit" "eV" "source-std-uncert-value" 2.165947205035046e-06 } "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" 3.184214037202523 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214037202523 "source-unit" "angstrom" } "host-c" { "source-value" 5.18442318913527 "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" -3.057372140094952 "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" 3.184214037202523 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.184214037202523 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.18442318913527 "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" ] } } ]