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_JangKimLee_2018_ZnMg__MO_474962707676_002 hcp [3.2001324974466163, 5.225794485361734] 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 10:25:53 -383.986872 0.7074 MDMin: 1 10:25:53 -384.027822 0.6420 MDMin: 2 10:25:55 -384.123202 0.4656 MDMin: 3 10:25:56 -384.213748 0.2397 MDMin: 4 10:25:57 -384.265061 0.1141 MDMin: 5 10:25:58 -384.286587 0.0681 MDMin: 6 10:25:59 -384.294337 0.0270 MDMin: 7 10:26:00 -384.295610 0.0433 MDMin: 8 10:26:01 -384.296223 0.0362 MDMin: 9 10:26:02 -384.297121 0.0222 MDMin: 10 10:26:04 -384.297695 0.0125 MDMin: 11 10:26:04 -384.298106 0.0109 MDMin: 12 10:26:06 -384.298513 0.0092 MDMin: 13 10:26:07 -384.298906 0.0070 MDMin: 14 10:26:08 -384.299263 0.0079 MDMin: 15 10:26:09 -384.299530 0.0278 MDMin: 16 10:26:10 -384.299576 0.0062 MDMin: 17 10:26:11 -384.299633 0.0034 MDMin: 18 10:26:12 -384.299699 0.0029 MDMin: 19 10:26:13 -384.299775 0.0027 MDMin: 20 10:26:14 -384.299857 0.0027 MDMin: 21 10:26:15 -384.299941 0.0041 MDMin: 22 10:26:16 -384.300016 0.0072 MDMin: 23 10:26:17 -384.300059 0.0089 MDMin: 24 10:26:18 -384.300080 0.0019 MDMin: 25 10:26:19 -384.300107 0.0015 MDMin: 26 10:26:20 -384.300139 0.0014 MDMin: 27 10:26:21 -384.300177 0.0013 MDMin: 28 10:26:22 -384.300219 0.0012 MDMin: 29 10:26:24 -384.300265 0.0012 MDMin: 30 10:26:24 -384.300312 0.0019 MDMin: 31 10:26:25 -384.300358 0.0049 MDMin: 32 10:26:26 -384.300387 0.0077 MDMin: 33 10:26:27 -384.300394 0.0024 MDMin: 34 10:26:28 -384.300406 0.0009 Optimization terminated successfully. Current function value: 384.297037 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8857384510771453 Migration Energy: 0.5635779504144693 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:26:32 -665.938424 0.7065 MDMin: 1 10:26:33 -665.979304 0.6412 MDMin: 2 10:26:34 -666.074547 0.4651 MDMin: 3 10:26:36 -666.165018 0.2396 MDMin: 4 10:26:37 -666.216371 0.1145 MDMin: 5 10:26:39 -666.237961 0.0686 MDMin: 6 10:26:40 -666.245604 0.0273 MDMin: 7 10:26:42 -666.246918 0.0416 MDMin: 8 10:26:44 -666.247613 0.0335 MDMin: 9 10:26:45 -666.248482 0.0193 MDMin: 10 10:26:46 -666.249056 0.0125 MDMin: 11 10:26:48 -666.249514 0.0108 MDMin: 12 10:26:48 -666.249983 0.0092 MDMin: 13 10:26:50 -666.250445 0.0072 MDMin: 14 10:26:52 -666.250873 0.0063 MDMin: 15 10:26:53 -666.251217 0.0252 MDMin: 16 10:26:55 -666.251310 0.0170 MDMin: 17 10:26:57 -666.251322 0.0127 MDMin: 18 10:26:59 -666.251353 0.0050 MDMin: 19 10:27:00 -666.251404 0.0032 MDMin: 20 10:27:02 -666.251467 0.0027 MDMin: 21 10:27:03 -666.251541 0.0024 MDMin: 22 10:27:04 -666.251623 0.0025 MDMin: 23 10:27:05 -666.251708 0.0027 MDMin: 24 10:27:06 -666.251792 0.0055 MDMin: 25 10:27:07 -666.251851 0.0096 MDMin: 26 10:27:08 -666.251867 0.0023 MDMin: 27 10:27:09 -666.251891 0.0015 MDMin: 28 10:27:10 -666.251921 0.0014 MDMin: 29 10:27:12 -666.251955 0.0013 MDMin: 30 10:27:14 -666.251992 0.0014 MDMin: 31 10:27:15 -666.252032 0.0019 MDMin: 32 10:27:17 -666.252070 0.0040 MDMin: 33 10:27:18 -666.252096 0.0062 MDMin: 34 10:27:19 -666.252106 0.0009 Optimization terminated successfully. Current function value: 666.248747 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8856397719529241 Migration Energy: 0.5631177944197816 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:27:23 -1059.430457 0.7075 MDMin: 1 10:27:24 -1059.471420 0.6420 MDMin: 2 10:27:26 -1059.566829 0.4656 MDMin: 3 10:27:29 -1059.657403 0.2397 MDMin: 4 10:27:30 -1059.708764 0.1144 MDMin: 5 10:27:32 -1059.730332 0.0685 MDMin: 6 10:27:34 -1059.737920 0.0272 MDMin: 7 10:27:35 -1059.739205 0.0417 MDMin: 8 10:27:37 -1059.739855 0.0341 MDMin: 9 10:27:38 -1059.740715 0.0202 MDMin: 10 10:27:40 -1059.741297 0.0125 MDMin: 11 10:27:41 -1059.741759 0.0107 MDMin: 12 10:27:42 -1059.742237 0.0092 MDMin: 13 10:27:43 -1059.742716 0.0074 MDMin: 14 10:27:43 -1059.743172 0.0064 MDMin: 15 10:27:45 -1059.743563 0.0219 MDMin: 16 10:27:46 -1059.743716 0.0288 MDMin: 17 10:27:48 -1059.743726 0.0233 MDMin: 18 10:27:50 -1059.743758 0.0096 MDMin: 19 10:27:51 -1059.743819 0.0042 MDMin: 20 10:27:52 -1059.743892 0.0030 MDMin: 21 10:27:53 -1059.743977 0.0027 MDMin: 22 10:27:54 -1059.744070 0.0031 MDMin: 23 10:27:56 -1059.744167 0.0040 MDMin: 24 10:27:57 -1059.744256 0.0072 MDMin: 25 10:27:58 -1059.744312 0.0086 MDMin: 26 10:27:59 -1059.744335 0.0016 MDMin: 27 10:28:00 -1059.744367 0.0015 MDMin: 28 10:28:02 -1059.744405 0.0014 MDMin: 29 10:28:03 -1059.744448 0.0013 MDMin: 30 10:28:04 -1059.744496 0.0012 MDMin: 31 10:28:05 -1059.744546 0.0015 MDMin: 32 10:28:06 -1059.744597 0.0029 MDMin: 33 10:28:08 -1059.744642 0.0086 MDMin: 34 10:28:08 -1059.744659 0.0048 MDMin: 35 10:28:10 -1059.744667 0.0015 MDMin: 36 10:28:11 -1059.744678 0.0008 Optimization terminated successfully. Current function value: 1059.741314 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8855588961571357 Migration Energy: 0.5628961951774727 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5635779504144693, 0.8857384510771453] [6, 0.5631177944197816, 0.8856397719529241] [7, 0.5628961951774727, 0.8855588961571357] [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: [0.5635779504144693, 0.5631177944197816] Fitting Results: (array([0.56248571, 0.1365298 ]), 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: [0.5631177944197816, 0.5628961951774727] Fitting Results: (array([0.5625193 , 0.12927437]), 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: [0.5635779504144693, 0.5631177944197816, 0.5628961951774727] Fitting Results: (array([0.56250077, 0.13442381]), array([4.37626323e-11]), 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: [0.8857384510771453, 0.8856397719529241] Fitting Results: (array([0.88550422, 0.02927842]), 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: [0.8856397719529241, 0.8855588961571357] Fitting Results: (array([0.88542134, 0.04718052]), 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: [0.8857384510771453, 0.8856397719529241, 0.8855588961571357] Fitting Results: (array([0.88546707, 0.03447476]), array([2.66430903e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5625193019779551, 1.853166716181409e-05] Vacancy Formation Energy: [0.8854213436225666, 4.5725142931218876e-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" 0.5625193019779551 "source-unit" "eV" "source-std-uncert-value" 1.853166716181409e-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" 3.2001324974466163 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132497446616 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794485361734 "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" 0.8854213436225666 "source-unit" "eV" "source-std-uncert-value" 4.5725142931218876e-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" 3.2001324974466163 "source-unit" "angstrom" } "host-b" { "source-value" 3.200132497446616 "source-unit" "angstrom" } "host-c" { "source-value" 5.225794485361734 "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" -3.0983642881067768 "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" 3.2001324974466163 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.200132497446616 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.225794485361734 "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" ] } } ]