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Three_Body_Stillinger_Weber_Si__MO_405512056662_003

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
A three-body Stillinger-Weber (SW) Model (Parameterization) for Silicon
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.
This is a three-body Stillinger-Weber potential. The cohesive energy of silicon calculated through this model is 4.3364 eV. This is an exact replica of the model "Three_Body_Stillinger_Weber_Si__MO_405512056662_001" except that the second to last entry in the parameter file has been corrected from "-0.3333333" to "-0.3333333333333333" in order to maintain double precision accuracy of -1/3. This version update is to make this Model compatible with the Model Driver update to support multiple species. The functional form of the SW potential is written somewhat differently with a redefinition of of some parameters (e.g. A := A*epsilon).

This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 (converted more precisely from 50 kcal/mol given in the SW paper). However, given the low accuracy of the source data, either is acceptable. Due to this difference, the Si.sw file from LAMMPS and the KIM model give slightly different results scaled by 2.1683/2.1682.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor amit
Maintainer amit
Creator
Publication Year 2016
Item Citation Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_405512056662_003
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.
Three_Body_Stillinger_Weber_Si__MO_405512056662_003
Citable Link https://openkim.org/cite/MO_405512056662_003
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver Three_Body_Stillinger_Weber__MD_335816936951_002
DriverThree_Body_Stillinger_Weber__MD_335816936951_002
KIM API Version1.6
Previous Version Three_Body_Stillinger_Weber_Si__MO_405512056662_002

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)

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.

(No matching species)

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)

FCC Elastic Constants

This bar chart plot shows the mono-atomic face-centered cubic (fcc) elastic constants predicted by the current model (shown in blue) 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)

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)

FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) 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)

FCC Surface Energies

This bar chart plot shows the mono-atomic face-centered cubic (fcc) relaxed surface energies predicted by the current model (shown in blue) 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)

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)

Cubic Crystal Basic Properties Table

Species: Si



Tests



Conjugate gradient relaxation of atomic cluster

Creators:
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/

Given an xyz file corresponding to a finite cluster of atoms, create a LAMMPS
file with the given positions/species and compute the total potential energy
and atomic forces.
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)
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
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Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 172
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 172
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 172
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 310
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 207
Conjugate gradient relaxation of random atomic cluster of Si atoms view 241
Conjugate gradient relaxation of random atomic cluster of Si atoms view 276
Conjugate gradient relaxation of random atomic cluster of Si at