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Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_001

Title
A single sentence description.
Tersoff-style three-body potential for GaAs by Albe/Nordlund/Nord/Kuronen
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
Tersoff-style three-body potential for GaAs by Albe/Nordlund/Nord/Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix.
Species
The supported atomic species.
As, Ga
Contributor TobiasBrink
Maintainer TobiasBrink
Author Tobias Brink
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Albe K, Nordlund K, Nord J, Kuronen A (2002) Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs. Physical Review B 66(3):035205. doi:10.1103/PhysRevB.66.035205

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_799020228312_001
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_001
Citable Link https://openkim.org/cite/MO_799020228312_001
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Parameterized Model using Model Driver Tersoff_LAMMPS__MD_077075034781_002
DriverTersoff_LAMMPS__MD_077075034781_002
KIM API Version1.9.5
Previous Version Tersoff_LAMMPS_Albe_Nordlund_Nord_Kuronen_GaAs__MO_799020228312_000

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
P vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
P vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
P vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files

Visualizers (in-page)


BCC Lattice Constant

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: As
Species: Ga

Click on any thumbnail to get a full size image.



Diamond Lattice Constant

This bar chart plot shows the mono-atomic face-centered diamond lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



FCC Lattice Constant

This bar chart plot shows the mono-atomic face-centered cubic (fcc) lattice constant predicted by the current model (shown in red) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



SC Lattice Constant

This bar chart plot shows the mono-atomic simple cubic (sc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

(No matching species)

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: As

Species: Ga



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_001
This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic
lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings
range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and
a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice
constant). The precise scaling and number of lattice spacings sampled between a_min and a_0
(a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and
samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
CohesiveEnergyVsLatticeConstant_bcc_As__TE_678254194854_001 view 1364
CohesiveEnergyVsLatticeConstant_bcc_Ga__TE_182492084623_001 view 1400
CohesiveEnergyVsLatticeConstant_diamond_As__TE_857939372069_001 view 1256
CohesiveEnergyVsLatticeConstant_diamond_Ga__TE_467576701504_001 view 1400
CohesiveEnergyVsLatticeConstant_fcc_As__TE_614166581570_001 view 1400
CohesiveEnergyVsLatticeConstant_fcc_Ga__TE_634761390998_001 view 1364
CohesiveEnergyVsLatticeConstant_sc_As__TE_893654284313_001 view 1256
CohesiveEnergyVsLatticeConstant_sc_Ga__TE_564447310277_001 view 1292
ElasticConstantsCubic__TD_011862047401_003
Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
ElasticConstantsCubic_bcc_As__TE_092004514529_003 view 1328
ElasticConstantsCubic_bcc_Ga__TE_243966504616_003 view 1471
ElasticConstantsCubic_fcc_As__TE_042277951509_003 view 1292
ElasticConstantsCubic_fcc_Ga__TE_969656214004_003 view 1400
ElasticConstantsCubic_sc_As__TE_207430109728_003 view 1005
ElasticConstantsCubic_sc_Ga__TE_059461528966_003 view 1436
ElasticConstantsHexagonal__TD_612503193866_002
Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
ElasticConstantsHexagonal_hcp_As__TE_370341042414_002 view 1148
ElasticConstantsHexagonal_hcp_Ga__TE_439583872785_002 view 1184
LatticeConstantHexagonalEnergy__TD_942334626465_003
Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
Test Test Results Link to Test Results page Benchmark time
Usertime muliplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
LatticeConstantHexagonalEnergy_hcp_As__TE_607219717047_003 view 4271
LatticeConstantHexagonalEnergy_hcp_Ga__TE_261082961909_003 view 4163





Download Dependency

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Tersoff_LAMMPS__MD_077075034781_002.txz Tar+XZ Linux and OS X archive
Tersoff_LAMMPS__MD_077075034781_002.zip Zip Windows archive

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