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_MendelevAstaRahman_2009_AlMg__MO_658278549784_005 hcp [3.184214680885368, 5.184423490756622] 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 10:21:15 -378.807956 0.7596 MDMin: 1 10:21:16 -378.854542 0.6846 MDMin: 2 10:21:17 -378.959900 0.4772 MDMin: 3 10:21:17 -379.053389 0.2140 MDMin: 4 10:21:18 -379.103963 0.0748 MDMin: 5 10:21:18 -379.123510 0.0481 MDMin: 6 10:21:18 -379.128305 0.0669 MDMin: 7 10:21:18 -379.128810 0.0550 MDMin: 8 10:21:19 -379.129773 0.0292 MDMin: 9 10:21:19 -379.130760 0.0144 MDMin: 10 10:21:20 -379.131703 0.0130 MDMin: 11 10:21:20 -379.132692 0.0129 MDMin: 12 10:21:21 -379.133661 0.0136 MDMin: 13 10:21:21 -379.134476 0.0285 MDMin: 14 10:21:22 -379.134809 0.0303 MDMin: 15 10:21:22 -379.134901 0.0134 MDMin: 16 10:21:23 -379.135077 0.0072 MDMin: 17 10:21:24 -379.135306 0.0069 MDMin: 18 10:21:24 -379.135576 0.0063 MDMin: 19 10:21:25 -379.135876 0.0092 MDMin: 20 10:21:26 -379.136181 0.0129 MDMin: 21 10:21:26 -379.136401 0.0197 MDMin: 22 10:21:27 -379.136484 0.0049 MDMin: 23 10:21:28 -379.136598 0.0043 MDMin: 24 10:21:28 -379.136738 0.0041 MDMin: 25 10:21:29 -379.136906 0.0046 MDMin: 26 10:21:30 -379.137089 0.0073 MDMin: 27 10:21:30 -379.137268 0.0146 MDMin: 28 10:21:31 -379.137361 0.0156 MDMin: 29 10:21:31 -379.137393 0.0059 MDMin: 30 10:21:32 -379.137452 0.0032 MDMin: 31 10:21:33 -379.137529 0.0031 MDMin: 32 10:21:34 -379.137623 0.0031 MDMin: 33 10:21:35 -379.137732 0.0045 MDMin: 34 10:21:35 -379.137844 0.0086 MDMin: 35 10:21:36 -379.137930 0.0138 MDMin: 36 10:21:37 -379.137966 0.0025 MDMin: 37 10:21:38 -379.138013 0.0024 MDMin: 38 10:21:38 -379.138073 0.0024 MDMin: 39 10:21:39 -379.138147 0.0023 MDMin: 40 10:21:40 -379.138231 0.0029 MDMin: 41 10:21:41 -379.138321 0.0064 MDMin: 42 10:21:41 -379.138398 0.0133 MDMin: 43 10:21:42 -379.138429 0.0039 MDMin: 44 10:21:43 -379.138459 0.0019 MDMin: 45 10:21:44 -379.138498 0.0019 MDMin: 46 10:21:45 -379.138547 0.0018 MDMin: 47 10:21:45 -379.138603 0.0024 MDMin: 48 10:21:46 -379.138665 0.0044 MDMin: 49 10:21:46 -379.138720 0.0090 MDMin: 50 10:21:47 -379.138748 0.0049 MDMin: 51 10:21:48 -379.138768 0.0017 MDMin: 52 10:21:49 -379.138794 0.0016 MDMin: 53 10:21:50 -379.138828 0.0016 MDMin: 54 10:21:50 -379.138867 0.0017 MDMin: 55 10:21:51 -379.138913 0.0029 MDMin: 56 10:21:52 -379.138958 0.0057 MDMin: 57 10:21:52 -379.138991 0.0087 MDMin: 58 10:21:53 -379.139003 0.0013 MDMin: 59 10:21:54 -379.139020 0.0014 MDMin: 60 10:21:55 -379.139044 0.0013 MDMin: 61 10:21:55 -379.139073 0.0013 MDMin: 62 10:21:56 -379.139106 0.0015 MDMin: 63 10:21:57 -379.139142 0.0026 MDMin: 64 10:21:57 -379.139176 0.0066 MDMin: 65 10:21:58 -379.139195 0.0050 MDMin: 66 10:21:59 -379.139203 0.0012 MDMin: 67 10:21:59 -379.139215 0.0012 MDMin: 68 10:22:00 -379.139232 0.0011 MDMin: 69 10:22:01 -379.139252 0.0011 MDMin: 70 10:22:01 -379.139275 0.0012 MDMin: 71 10:22:02 -379.139301 0.0020 MDMin: 72 10:22:02 -379.139325 0.0040 MDMin: 73 10:22:03 -379.139341 0.0050 MDMin: 74 10:22:04 -379.139347 0.0011 MDMin: 75 10:22:04 -379.139356 0.0010 MDMin: 76 10:22:05 -379.139368 0.0009 Optimization terminated successfully. Current function value: 379.136692 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8749587130294572 Migration Energy: 0.6311808861335066 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:22:11 -657.030040 0.7586 MDMin: 1 10:22:11 -657.076507 0.6837 MDMin: 2 10:22:12 -657.181586 0.4766 MDMin: 3 10:22:13 -657.274707 0.2132 MDMin: 4 10:22:14 -657.324726 0.0685 MDMin: 5 10:22:15 -657.343775 0.0467 MDMin: 6 10:22:16 -657.348069 0.0692 MDMin: 7 10:22:17 -657.348443 0.0592 MDMin: 8 10:22:18 -657.349313 0.0330 MDMin: 9 10:22:19 -657.350240 0.0145 MDMin: 10 10:22:19 -657.351133 0.0121 MDMin: 11 10:22:20 -657.352081 0.0124 MDMin: 12 10:22:21 -657.353025 0.0152 MDMin: 13 10:22:22 -657.353829 0.0321 MDMin: 14 10:22:22 -657.354148 0.0272 MDMin: 15 10:22:23 -657.354243 0.0114 MDMin: 16 10:22:25 -657.354425 0.0067 MDMin: 17 10:22:25 -657.354662 0.0062 MDMin: 18 10:22:26 -657.354944 0.0058 MDMin: 19 10:22:27 -657.355257 0.0072 MDMin: 20 10:22:28 -657.355580 0.0100 MDMin: 21 10:22:29 -657.355828 0.0141 MDMin: 22 10:22:30 -657.355917 0.0051 MDMin: 23 10:22:30 -657.356023 0.0046 MDMin: 24 10:22:31 -657.356155 0.0045 MDMin: 25 10:22:32 -657.356307 0.0055 MDMin: 26 10:22:33 -657.356470 0.0097 MDMin: 27 10:22:33 -657.356602 0.0156 MDMin: 28 10:22:34 -657.356660 0.0057 MDMin: 29 10:22:35 -657.356719 0.0032 MDMin: 30 10:22:36 -657.356795 0.0032 MDMin: 31 10:22:37 -657.356888 0.0034 MDMin: 32 10:22:38 -657.356992 0.0049 MDMin: 33 10:22:38 -657.357098 0.0097 MDMin: 34 10:22:39 -657.357173 0.0134 MDMin: 35 10:22:39 -657.357205 0.0022 MDMin: 36 10:22:40 -657.357248 0.0022 MDMin: 37 10:22:41 -657.357306 0.0021 MDMin: 38 10:22:42 -657.357374 0.0020 MDMin: 39 10:22:42 -657.357453 0.0020 MDMin: 40 10:22:43 -657.357539 0.0032 MDMin: 41 10:22:43 -657.357624 0.0088 MDMin: 42 10:22:44 -657.357677 0.0127 MDMin: 43 10:22:45 -657.357689 0.0056 MDMin: 44 10:22:46 -657.357713 0.0017 MDMin: 45 10:22:46 -657.357743 0.0016 MDMin: 46 10:22:48 -657.357782 0.0015 MDMin: 47 10:22:49 -657.357828 0.0017 MDMin: 48 10:22:49 -657.357879 0.0029 MDMin: 49 10:22:50 -657.357930 0.0061 MDMin: 50 10:22:51 -657.357964 0.0075 MDMin: 51 10:22:52 -657.357979 0.0013 MDMin: 52 10:22:53 -657.358000 0.0013 MDMin: 53 10:22:54 -657.358028 0.0013 MDMin: 54 10:22:54 -657.358061 0.0013 MDMin: 55 10:22:55 -657.358100 0.0014 MDMin: 56 10:22:56 -657.358142 0.0030 MDMin: 57 10:22:57 -657.358182 0.0060 MDMin: 58 10:22:58 -657.358199 0.0040 MDMin: 59 10:22:59 -657.358210 0.0010 MDMin: 60 10:23:00 -657.358225 0.0011 MDMin: 61 10:23:01 -657.358246 0.0010 MDMin: 62 10:23:02 -657.358271 0.0011 MDMin: 63 10:23:03 -657.358300 0.0011 MDMin: 64 10:23:04 -657.358333 0.0015 MDMin: 65 10:23:05 -657.358366 0.0031 MDMin: 66 10:23:05 -657.358394 0.0063 MDMin: 67 10:23:06 -657.358402 0.0012 MDMin: 68 10:23:06 -657.358415 0.0009 Optimization terminated successfully. Current function value: 657.355772 Iterations: 15 Function evaluations: 30 Formation Energy: 0.874805929277386 Migration Energy: 0.63311892322929 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:23:10 -1045.316498 0.7587 MDMin: 1 10:23:10 -1045.362967 0.6838 MDMin: 2 10:23:11 -1045.468049 0.4767 MDMin: 3 10:23:12 -1045.561144 0.2132 MDMin: 4 10:23:13 -1045.611052 0.0669 MDMin: 5 10:23:13 -1045.629921 0.0461 MDMin: 6 10:23:14 -1045.634041 0.0694 MDMin: 7 10:23:15 -1045.634399 0.0595 MDMin: 8 10:23:15 -1045.635229 0.0334 MDMin: 9 10:23:16 -1045.636118 0.0134 MDMin: 10 10:23:16 -1045.636971 0.0117 MDMin: 11 10:23:17 -1045.637873 0.0122 MDMin: 12 10:23:18 -1045.638763 0.0153 MDMin: 13 10:23:19 -1045.639521 0.0321 MDMin: 14 10:23:19 -1045.639813 0.0250 MDMin: 15 10:23:21 -1045.639913 0.0092 MDMin: 16 10:23:21 -1045.640096 0.0061 MDMin: 17 10:23:22 -1045.640329 0.0060 MDMin: 18 10:23:23 -1045.640606 0.0055 MDMin: 19 10:23:24 -1045.640917 0.0077 MDMin: 20 10:23:25 -1045.641224 0.0108 MDMin: 21 10:23:25 -1045.641451 0.0158 MDMin: 22 10:23:25 -1045.641526 0.0048 MDMin: 23 10:23:26 -1045.641634 0.0039 MDMin: 24 10:23:26 -1045.641771 0.0040 MDMin: 25 10:23:27 -1045.641930 0.0041 MDMin: 26 10:23:28 -1045.642101 0.0081 MDMin: 27 10:23:29 -1045.642254 0.0147 MDMin: 28 10:23:30 -1045.642323 0.0091 MDMin: 29 10:23:30 -1045.642367 0.0027 MDMin: 30 10:23:30 -1045.642430 0.0025 MDMin: 31 10:23:31 -1045.642511 0.0023 MDMin: 32 10:23:32 -1045.642607 0.0024 MDMin: 33 10:23:32 -1045.642715 0.0026 MDMin: 34 10:23:33 -1045.642831 0.0043 MDMin: 35 10:23:34 -1045.642940 0.0118 MDMin: 36 10:23:34 -1045.642994 0.0113 MDMin: 37 10:23:35 -1045.643009 0.0049 MDMin: 38 10:23:36 -1045.643037 0.0018 MDMin: 39 10:23:37 -1045.643075 0.0017 MDMin: 40 10:23:38 -1045.643122 0.0016 MDMin: 41 10:23:39 -1045.643179 0.0017 MDMin: 42 10:23:40 -1045.643241 0.0025 MDMin: 43 10:23:41 -1045.643306 0.0049 MDMin: 44 10:23:41 -1045.643352 0.0081 MDMin: 45 10:23:42 -1045.643366 0.0020 MDMin: 46 10:23:43 -1045.643389 0.0013 MDMin: 47 10:23:43 -1045.643418 0.0013 MDMin: 48 10:23:44 -1045.643454 0.0014 MDMin: 49 10:23:45 -1045.643494 0.0018 MDMin: 50 10:23:46 -1045.643536 0.0042 MDMin: 51 10:23:47 -1045.643567 0.0066 MDMin: 52 10:23:48 -1045.643579 0.0011 MDMin: 53 10:23:49 -1045.643595 0.0011 MDMin: 54 10:23:50 -1045.643617 0.0011 MDMin: 55 10:23:50 -1045.643644 0.0011 MDMin: 56 10:23:51 -1045.643675 0.0011 MDMin: 57 10:23:52 -1045.643710 0.0015 MDMin: 58 10:23:52 -1045.643745 0.0027 MDMin: 59 10:23:53 -1045.643772 0.0041 MDMin: 60 10:23:54 -1045.643780 0.0014 MDMin: 61 10:23:54 -1045.643793 0.0010 Optimization terminated successfully. Current function value: 1045.641162 Iterations: 15 Function evaluations: 30 Formation Energy: 0.874729679019083 Migration Energy: 0.6340667500621748 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.6311808861335066, 0.8749587130294572] [6, 0.63311892322929, 0.874805929277386] [7, 0.6340667500621748, 0.874729679019083] [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: [0.6311808861335066, 0.63311892322929] Fitting Results: (array([ 0.63578106, -0.575022 ]), 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: [0.63311892322929, 0.6340667500621748] Fitting Results: (array([ 0.6356788 , -0.55293381]), 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: [0.6311808861335066, 0.63311892322929, 0.6340667500621748] Fitting Results: (array([ 0.63573522, -0.56861059]), array([4.05598799e-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: [0.8749587130294572, 0.874805929277386] Fitting Results: (array([0.87459606, 0.04533144]), 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: [0.874805929277386, 0.874729679019083] Fitting Results: (array([0.87459999, 0.04448212]), 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: [0.8749587130294572, 0.874805929277386, 0.874729679019083] Fitting Results: (array([0.87459782, 0.04508491]), array([5.99685104e-13]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.63567880199842, 5.6417144763898364e-05] Vacancy Formation Energy: [0.8745999935403945, 2.1693239131703734e-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" 0.63567880199842 "source-unit" "eV" "source-std-uncert-value" 5.6417144763898364e-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" 3.184214680885368 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214680885368 "source-unit" "angstrom" } "host-c" { "source-value" 5.184423490756622 "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" 0.8745999935403945 "source-unit" "eV" "source-std-uncert-value" 2.1693239131703734e-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" 3.184214680885368 "source-unit" "angstrom" } "host-b" { "source-value" 3.184214680885368 "source-unit" "angstrom" } "host-c" { "source-value" 5.184423490756622 "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" -3.0573721419697213 "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" 3.184214680885368 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.184214680885368 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.184423490756622 "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" ] } } ]