Tersoff's silicon carbide potential (PRB 39, 1989)

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Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001

There is a newer version of this item. See Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004

Interatomic potential for Carbon (C), Silicon (Si).
Use this Potential

Title A single sentence description.	Tersoff's silicon carbide potential (PRB 39, 1989)
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's silicon carbide potential (PRB 39, 1989).
Species The supported atomic species.	C, Si
Disclaimer A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.	None

Contributor	Tobias Brink
Maintainer	Tobias Brink
Published on KIM	2018
How to Cite	Click here to download this citation in BibTeX format.
Funding	Not available

Short KIM ID The unique KIM identifier code.	MO_171585019474_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_Tersoff_PRB39_1989_CSi__MO_171585019474_001
Citable Link	https://openkim.org/cite/MO_171585019474_001
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 Tersoff_LAMMPS__MD_077075034781_002
Driver	Tersoff_LAMMPS__MD_077075034781_002
KIM API Version	1.9.5

Previous Version	Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_000

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configrations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 3.97388e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
P The model is C^1 continuous. This means that the model has continuous energy and continuous first derivative.	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 Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	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 No memory leak detected.	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 All threads give identical results for tested case. Model appears to be thread safe.	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

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)

Dislocation Core Energies

This graph shows the dislocation core energy of a cubic crystal at zero temperature and pressure for a specific set of dislocation core cutoff radii. After obtaining the total energy of the system from conjugate gradient minimizations, non-singular, isotropic and anisotropic elasticity are applied to obtain the dislocation core energy for each of these supercells with different dipole distances. 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: C

Species: Si

Tests

ClusterEnergyAndForces__TD_000043093022_001

Conjugate gradient relaxation of atomic cluster

Creators: Daniel Karls
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	Link to Test Results page	Benchmark time Usertime multiplied 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	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	144
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	144
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	144
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	502
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	431
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	179
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	467
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	251
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	395
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	323
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	215
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	538
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	287
Conjugate gradient relaxation of random atomic cluster of Si atoms	view	359

CohesiveEnergyVsLatticeConstant__TD_554653289799_001

Cohesive energy versus lattice constant curve for monoatomic cubic lattice

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

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	Link to Test Results page	Benchmark time Usertime multiplied 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)
Cohesive energy versus lattice constant curve for bcc Carbon	view	2153
Cohesive energy versus lattice constant curve for bcc Silicon	view	1794
Cohesive energy versus lattice constant curve for diamond Carbon	view	1723
Cohesive energy versus lattice constant curve for diamond Silicon	view	1794
Cohesive energy versus lattice constant curve for fcc Carbon	view	1794
Cohesive energy versus lattice constant curve for fcc Silicon	view	1938
Cohesive energy versus lattice constant curve for sc Carbon	view	2010
Cohesive energy versus lattice constant curve for sc Silicon	view	1759

ElasticConstantsCubic__TD_011862047401_003

Elastic constants for cubic crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

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	Link to Test Results page	Benchmark time Usertime multiplied 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)
Elastic constants for bcc C at zero temperature	view	1471
Elastic constants for bcc Si at zero temperature	view	1364
Elastic constants for fcc C at zero temperature	view	1507
Elastic constants for fcc Si at zero temperature	view	1651
Elastic constants for sc C at zero temperature	view	1364
Elastic constants for sc Si at zero temperature	view	1256

ElasticConstantsHexagonal__TD_612503193866_002

Elastic constants for hexagonal crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

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 multiplied 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)
Elastic constants for hcp C at zero temperature		view	1292
Elastic constants for hcp Si at zero temperature		view	1436

LammpsExample2__TD_887699523131_002

LammpsExample2: energy-volume curve for monoatomic cubic lattice

Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/

This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline
to compute an energy-volume curve (more specifically, a cohesive energy-lattice
constant curve) for a given cubic lattice (fcc, bcc, sc, diamond) of a single given
species. The curve is computed for lattice constants ranging from a_min to a_max,
with most samples being about a_0 (a_min, a_max, and a_0 are specified via stdin.
a_0 is typically approximately equal to the equilibrium lattice constant.). The precise
scaling of sample points going from a_min to a_0 and from a_0 to a_max is specified
by two separate parameters passed from stdin. Please see README.txt for further
details.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied 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)
LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon		view	1364

LatticeConstant2DHexagonalEnergy__TD_034540307932_000

Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2016
DOI: https://doi.org/

This Test Driver computes the equilibrium lattice spacing and cohesive energy of a 2D hexagonal monolayer crystal using Polak-Ribiere conjugate gradient minimization in LAMMPS. Through pipeline.stdin.tpl, the user supplies the choice of structure type, an initial guess at the equilibrium lattice spacing and the two atomic species comprising the crystal.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied 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)
Cohesive energy and equilibrium lattice constant of graphene		view	72

LatticeConstantCubicEnergy__TD_475411767977_004

Equilibrium lattice constants for bulk cubic structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.

Test	Link to Test Results page	Benchmark time Usertime multiplied 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)
Equilibrium zero-temperature lattice constant for bcc C	view	682
Equilibrium zero-temperature lattice constant for bcc Si	view	574
Equilibrium zero-temperature lattice constant for diamond C	view	754
Equilibrium zero-temperature lattice constant for diamond Si	view	754
Equilibrium zero-temperature lattice constant for fcc C	view	502
Equilibrium zero-temperature lattice constant for fcc Si	view	790
Equilibrium zero-temperature lattice constant for sc C	view	574
Equilibrium zero-temperature lattice constant for sc Si	view	825

LatticeConstantHexagonalEnergy__TD_942334626465_003

Equilibrium lattice constants for hexagonal bulk structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

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 multiplied 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)
Equilibrium lattice constants for hcp C		view	4701
Equilibrium lattice constants for hcp Si		view	4378

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

Cohesive energy versus shear parameter relation for a cubic crystal

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

This test driver is used to test lattice invariance shear in a cubic crystal based on cb-kim code. Initial guess of lattice parameter, shear direction vector, shear plane normal vector, relaxation optional key need to be set as input. The output will be first PK stress, stiffness matrix, cohesive energy, and displacement of shuffle (if relaxation optional key is true)

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied 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)
Cohesive energy versus <-1 1 0>{1 1 1}shear parameter relation for diamond Si		view	99736

TriclinicPBCEnergyAndForces__TD_892847239811_001

Potential energy and atomic forces of periodic, non-orthogonal cell of atoms

Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/

Given an extended xyz file corresponding to a non-orthogonal periodic box of
atoms, create a LAMMPS file with the given positions/species and compute the
total potential energy and atomic forces.

Test	Link to Test Results page	Benchmark time Usertime multiplied 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)
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	144
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	395
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	395
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	179
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	144
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	395
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	395
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	395
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	395
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	251
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	287
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	323
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	215
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	359
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure	view	323

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied 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)
Monovacancy formation energy and relaxation volume for diamond Si		view	248639

VacancyFormationMigration__TD_554849987965_000

Vacancy formation and migration energies for cubic and hcp monoatomic crystals

Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied 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)
Vacancy formation and migration energy for diamond Si		view	425644

Errors

No Driver

Test	Error Categories	Link to Error page
Conjugate gradient relaxation of monovacancy in diamond silicon	other	view

Files

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Makefile
Tersoff_PRB39_1989_CSi.tersoff
kimprovenance.edn
kimspec.edn

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2018-06-19T12:42:35.445632	karls

Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_001

Verification Check Dashboard

Visualizers (in-page)

BCC Lattice Constant

Cohesive Energy Graph

Diamond Lattice Constant

Dislocation Core Energies

FCC Elastic Constants

FCC Lattice Constant

FCC Stacking Fault Energies

FCC Surface Energies

SC Lattice Constant

Cubic Crystal Basic Properties Table

Tests

Errors

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