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Tersoff_LAMMPS_Nord_Albe_Erhart_Nordlund_GaN__MO_612061685362_001

Title
A single sentence description.
Tersoff-style three-body potential for GaN by Nord/Albe/Erhart/Nordlund
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 GaN by Nord/Albe/Erhart/Nordlund. The Ga-Ga interaction is taken (with modified cutoff) from Albe, Nordlund, Nord, and Kuronen, Phys. Rev. B 66, 035205 (2002).
Species
The supported atomic species.
Ga, N
Contributor TobiasBrink
Maintainer TobiasBrink
Author Tobias Brink
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Nord J, Albe K, Erhart P, Nordlund K (2003) Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride. Journal of Physics: Condensed Matter 15(32):5649. doi:10.1088/0953-8984/15/32/324

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_612061685362_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_Nord_Albe_Erhart_Nordlund_GaN__MO_612061685362_001
Citable Link https://openkim.org/cite/MO_612061685362_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_Nord_Albe_Erhart_Nordlund_GaN__MO_612061685362_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: Ga
Species: N

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: Ga

Species: N



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_Ga__TE_182492084623_001 view 1723
CohesiveEnergyVsLatticeConstant_bcc_N__TE_898324402903_001 view 2117
CohesiveEnergyVsLatticeConstant_diamond_Ga__TE_467576701504_001 view 1794
CohesiveEnergyVsLatticeConstant_diamond_N__TE_456700639184_001 view 1902
CohesiveEnergyVsLatticeConstant_fcc_Ga__TE_634761390998_001 view 2010
CohesiveEnergyVsLatticeConstant_fcc_N__TE_545694115193_001 view 1866
CohesiveEnergyVsLatticeConstant_sc_Ga__TE_564447310277_001 view 1794
CohesiveEnergyVsLatticeConstant_sc_N__TE_283273116367_001 view 1723
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_Ga__TE_243966504616_003 view 1400
ElasticConstantsCubic_bcc_N__TE_793923119557_003 view 1579
ElasticConstantsCubic_fcc_Ga__TE_969656214004_003 view 1148
ElasticConstantsCubic_fcc_N__TE_320719669104_003 view 1436
ElasticConstantsCubic_sc_Ga__TE_059461528966_003 view 1328
ElasticConstantsCubic_sc_N__TE_205493877097_003 view 1723
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_Ga__TE_439583872785_002 view 1328
ElasticConstantsHexagonal_hcp_N__TE_854418572853_002 view 1687
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_Ga__TE_261082961909_003 view 4881
LatticeConstantHexagonalEnergy_hcp_N__TE_155716044292_003 view 5778





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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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