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Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_004

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

Title
A single sentence description.
 Tersoff-style three-body potential for SiC developed by Tersoff (1989) v004
Citations

This panel presents information regarding the papers that have cited the interatomic potential (IP) whose page you are on.

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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.

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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). A general form is proposed for an empirical interatomic potential for multicomponent systems. This form interpolates between potentials for the respective elements to treat heteronuclear bonds. The approach is applied to C-Si and Si-Ge systems. In particular, the properties of SiC and its defects are well described.
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
Implementer Tobias Brink
Developer Jerry Tersoff
Published on KIM 2021
How to Cite

This Model originally published in [1-2] is archived in OpenKIM [3-6].

[1] Tersoff J. Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Physical Review B [Internet]. 1989Mar;39(8):5566–8. Available from: https://link.aps.org/doi/10.1103/PhysRevB.39.5566 doi:10.1103/PhysRevB.39.5566 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Tersoff J. Erratum: Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Physical Review B [Internet]. 1990Feb;41(5):3248–. Available from: https://link.aps.org/doi/10.1103/PhysRevB.41.3248.2 doi:10.1103/PhysRevB.41.3248.2

[3] Brink T, Tersoff J. Tersoff-style three-body potential for SiC developed by Tersoff (1989) v004. OpenKIM; 2021. doi:10.25950/4bbc5883

[4] Brink T, Thompson AP, Farrell DE, Wen M, Tersoff J, Nord J, et al. Model driver for Tersoff-style potentials ported from LAMMPS v005. OpenKIM; 2021. doi:10.25950/9a7dc96c

[5] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[6] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_171585019474_004
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_1989_SiC__MO_171585019474_004
DOI 10.25950/4bbc5883
https://doi.org/10.25950/4bbc5883
https://commons.datacite.org/doi.org/10.25950/4bbc5883
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_005
DriverTersoff_LAMMPS__MD_077075034781_005
KIM API Version2.2
Potential Type tersoff
Previous Version Tersoff_LAMMPS_Tersoff_1989_SiC__MO_171585019474_003

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
 Results Files
P vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
 Results Files
P vc-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

Visualizers (in-page)


BCC Lattice Constant

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

Species: C
Species: Si


Cohesive Energy Graph

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

Species: Si
Species: C


Diamond Lattice Constant

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

Species: Si
Species: C


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.

Species: C
Species: Si


FCC Lattice Constant

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

Species: Si
Species: C


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.

Species: C
Species: Si


Cubic Crystal Basic Properties Table

Species: C

Species: Si



Tests


ClusterEnergyAndForces__TD_000043093022_003
Conjugate gradient relaxation of atomic cluster v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/b47dd4c4

Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
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)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3043
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2934
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2835
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3252
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3809
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3352
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3203
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3063
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3024
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3630
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2805
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2934
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2785
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3332
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2477
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3133
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3223
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3302
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3252
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3541
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3024
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3302
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2874
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3571
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3163
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3292
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3272
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3272
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3411
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3004
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1230
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3581
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3312
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3461
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3382
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3561
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3322
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3173
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3451
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2994
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3610

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

Creators:
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/64cb38c5

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime 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 C v004 view 2855
Cohesive energy versus lattice constant curve for bcc Si v004 view 2675
Cohesive energy versus lattice constant curve for diamond C v004 view 3018
Cohesive energy versus lattice constant curve for diamond Si v004 view 2429
Cohesive energy versus lattice constant curve for fcc C v004 view 2945
Cohesive energy versus lattice constant curve for fcc Si v004 view 2650
Cohesive energy versus lattice constant curve for sc C v004 view 2646
Cohesive energy versus lattice constant curve for sc Si v004 view 2429

ElasticConstantsCubic__TD_011862047401_006
Elastic constants for cubic crystals at zero temperature and pressure v006

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/5853fb8f

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime 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 v006 view 15580
Elastic constants for bcc Si at zero temperature v006 view 23701
Elastic constants for diamond C at zero temperature v001 view 25233
Elastic constants for diamond Si at zero temperature v001 view 6933
Elastic constants for fcc C at zero temperature v006 view 12104
Elastic constants for fcc Si at zero temperature v006 view 23851
Elastic constants for sc C at zero temperature v006 view 12482
Elastic constants for sc Si at zero temperature v006 view 3466

EquilibriumCrystalStructure__TD_457028483760_002
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
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 crystal structure and energy for CSi in AFLOW crystal prototype A2B_cP12_205_c_a v002 view 66228
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v002 view 44294
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002 view 2186529
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002 view 210412
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002 view 1335383
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 89007
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002 view 102867
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 101469
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 202756
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002 view 71706
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002 view 56446
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002 view 81661
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 view 401016
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002 view 77955
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002 view 67068
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002 view 91626
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 262383
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002 view 48851
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002 view 79584
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002 view 47150
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 65154
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002 view 95211
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 62136
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 157990
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002 view 46160
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002 view 45631
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 58013
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 91748
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 156370
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002 view 42836
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002 view 82529
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002 view 103142
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002 view 46749
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002 view 37671
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002 view 165936
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v002 view 47575
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 1436041
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002 view 69571
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 58147
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002 view 264853
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002 view 82512
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002 view 59059
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v002 view 72443
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 308617
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002 view 111434
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002 view 289035
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002 view 74062
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002 view 46542
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002 view 59191
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 view 43869
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 282776
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v002 view 77044
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v002 view 70785
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v002 view 81940
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v002 view 82013
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v002 view 50249
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v002 view 70178
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v002 view 82026
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v002 view 150186
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v002 view 100983
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v002 view 128909
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v002 view 110522
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v002 view 63093
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v002 view 137075
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v002 view 55952
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v002 view 138922
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v002 view 107707
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v002 view 74006
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v002 view 91991
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v002 view 218211

LatticeConstant2DHexagonalEnergy__TD_034540307932_002
Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

Creators: Ilia Nikiforov
Contributor: ilia
Publication Year: 2019
DOI: https://doi.org/10.25950/dd36239b

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
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 v002 view 596

LatticeConstantCubicEnergy__TD_475411767977_007
Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure v007

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/2765e3bf

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime 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 v007 view 3951
Equilibrium zero-temperature lattice constant for bcc Si v007 view 8673
Equilibrium zero-temperature lattice constant for diamond C v007 view 4025
Equilibrium zero-temperature lattice constant for diamond Si v007 view 5227
Equilibrium zero-temperature lattice constant for fcc C v007 view 25694
Equilibrium zero-temperature lattice constant for fcc Si v007 view 8404
Equilibrium zero-temperature lattice constant for sc C v007 view 3988
Equilibrium zero-temperature lattice constant for sc Si v007 view 3280

LinearThermalExpansionCoeffCubic__TD_522633393614_002
Linear thermal expansion coefficient of cubic crystal structures v002

Creators:
Contributor: mjwen
Publication Year: 2024
DOI: https://doi.org/10.25950/9d9822ec

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
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)
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v002 view 3657025
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 1468140

TriclinicPBCEnergyAndForces__TD_892847239811_003
Potential energy and atomic forces of periodic, non-orthogonal cell of atoms v003

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c3dca28e

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.
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)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3521
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3481
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3561
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3292
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3451
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3252
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2864
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3760
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3541
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2745
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3521
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2735
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3809
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3770
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3193
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3382
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3660
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3670
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2755
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2765
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3690
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3630
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3521
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2825
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3561
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3392
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3630
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3571
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3481
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3411
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3581
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3193
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2755
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3203
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3461
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3809
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2666
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3411
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3620
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1565

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/fca89cea

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 190677


Errors

EquilibriumCrystalStructure__TD_457028483760_000

LatticeConstantHexagonalEnergy__TD_942334626465_005
Test Error Categories Link to Error page
Equilibrium lattice constants for hcp C v005 other view


Files

CMakeLists.txt
LICENSE
Tersoff_1989_SiC.params
Tersoff_1989_SiC.settings
kimprovenance.edn
kimspec.edn

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