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SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_000

Title
A single sentence description.
Stillinger-Weber potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989) v000
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.
Stillinger-Weber (SW) potential for the Cd-Te system developed by Wang, Stroud and Markworth (1989). This model corresponds to CdTe.sw distributed with the LAMMPS package. Note however that the parameter file format is different.
Species
The supported atomic species.
Cd, Te
Content Origin LAMMPS package 22-Sep-2017
Contributor tadmor
Maintainer tadmor
Author Ellad Tadmor
Publication Year 2018
Source Citations
A citation to primary published work(s) that describe this KIM Item.

Wang ZQ, Stroud D, Markworth AJ (1989) Monte Carlo study of the liquid CdTe surface. Phys Rev B 40(5):3129–3132. doi:10.1103/PhysRevB.40.3129

Item Citation Click here to download a citation in BibTeX format.
Short KIM ID
The unique KIM identifier code.
MO_786496821446_000
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.
SW_WangStroudMarkworth_1989_CdTe__MO_786496821446_000
DOI 10.25950/689e22d5
https://doi.org/10.25950/689e22d5
https://search.datacite.org/works/10.25950/689e22d5
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 SW__MD_335816936951_004
DriverSW__MD_335816936951_004
KIM API Version2.0

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.

Species: Cd
Species: Te

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: Cd
Species: Te

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.

Species: Cd
Species: Te

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.

Species: Cd
Species: Te

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.

Species: Cd
Species: Te

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Cd

Species: Te



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_002
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_Cd__TE_757382278447_002 view 1059
CohesiveEnergyVsLatticeConstant_bcc_Te__TE_397167524412_002 view 1476
CohesiveEnergyVsLatticeConstant_diamond_Cd__TE_545990130600_002 view 1283
CohesiveEnergyVsLatticeConstant_diamond_Te__TE_601192225627_002 view 1476
CohesiveEnergyVsLatticeConstant_fcc_Cd__TE_599791424648_002 view 1797
CohesiveEnergyVsLatticeConstant_fcc_Te__TE_328700164268_002 view 1540
CohesiveEnergyVsLatticeConstant_sc_Cd__TE_055218122902_002 view 1091
CohesiveEnergyVsLatticeConstant_sc_Te__TE_904012952447_002 view 1315
ElasticConstantsCubic__TD_011862047401_004
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
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_Cd__TE_245682693622_004 view 1251
ElasticConstantsCubic_bcc_Te__TE_919082915066_004 view 1989
ElasticConstantsCubic_fcc_Cd__TE_833871902473_004 view 1989
ElasticConstantsCubic_fcc_Te__TE_179694729708_004 view 1380
ElasticConstantsCubic_sc_Cd__TE_828237696373_004 view 1540
ElasticConstantsCubic_sc_Te__TE_102118023190_004 view 1187
LatticeConstantCubicEnergy__TD_475411767977_006
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
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)
LatticeConstantCubicEnergy_bcc_Cd__TE_984897592545_006 view 834
LatticeConstantCubicEnergy_bcc_Te__TE_906708747104_006 view 1091
LatticeConstantCubicEnergy_diamond_Cd__TE_434909302061_006 view 1380
LatticeConstantCubicEnergy_diamond_Te__TE_914573385089_006 view 1572
LatticeConstantCubicEnergy_fcc_Cd__TE_935448828097_006 view 1315
LatticeConstantCubicEnergy_fcc_Te__TE_381258476305_006 view 1091
LatticeConstantCubicEnergy_sc_Cd__TE_670421747557_006 view 1091
LatticeConstantCubicEnergy_sc_Te__TE_170278896351_006 view 898
LatticeConstantHexagonalEnergy__TD_942334626465_004
Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
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_Cd__TE_424501117674_004 view 6817
LatticeConstantHexagonalEnergy_hcp_Te__TE_974800903670_004 view 7734


Errors

  • No Errors associated with this Model




Download Dependency

This Model requires a Model Driver. Archives for the Model Driver SW__MD_335816936951_004 appear below.


SW__MD_335816936951_004.txz Tar+XZ Linux and OS X archive
SW__MD_335816936951_004.zip Zip Windows archive

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