Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
LAMMPS Modified Tersoff potential for Si by Kumagai et al. (2007) v000
Description This potential corresponds to the 'MOD' potential given in T. Kumagai, S. Izumi, S. Hara, S. Sakai, Comp. Mat. Sci., 39, 457 (2007).

Abstract:
The Tersoff potential is one of the most widely used interatomic potentials for silicon. However, its poor description of the elastic constants and melting point of diamond silicon is well known. In this research, three bond-order type interatomic potentials have been developed: the first one is fitted to the elastic constants by employing the Tersoff potential function form, the second one is fitted to both the elastic constants and melting point by employing the Tersoff potential function form and the third one is fitted to both the elastic constants and melting point by employing the modified Tersoff potential function form in which the angular-dependent term is improved. All of developed potentials well reproduce the elastic constants of diamond silicon as well as the cohesive energies and equilibrium bond lengths of silicon polytypes. The third potential can reproduce the melting point, while the second one cannot reproduce that. The elastic constants and melting point calculated using the third potential turned out to be C11 = 166.4 GPa, C12 = 65.3 GPa, C44 = 77.1 GPa and Tm = 1681 K. It was also found that only elastic constants can be reproduced using the original Tersoff potential function, and that our proposed angular-dependent term is a key to reproducing the melting point.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/Si.html)
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Developer Satoshi Izumi
Shotaro Hara
Shinsuke SAKAI
Tomohisa Kumagai
Published on KIM 2019
How to Cite

This Simulator Model originally published in [1] is archived in OpenKIM [2-4].

[1] Kumagai T, Izumi S, Hara S, Sakai S. Development of bond-order potentials that can reproduce the elastic constants and melting point of silicon for classical molecular dynamics simulation. Computational Materials Science [Internet]. 2007;39(2):457–64. Available from: http://www.sciencedirect.com/science/article/pii/S0927025606002254 doi:10.1016/j.commatsci.2006.07.013 — (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] Izumi S, Hara S, SAKAI S, Kumagai T. LAMMPS Modified Tersoff potential for Si by Kumagai et al. (2007) v000. OpenKIM; 2019. doi:10.25950/9d94dc3d

[3] 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

[4] 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.
Citations

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

The OpenKIM machine learning based Deep Citation framework is used to determine whether the citing article actually used the IP in computations (denoted by "USED") or only provides it as a background citation (denoted by "NOT USED"). For more details on Deep Citation and how to work with this panel, click the documentation link at the top of the panel.

The word cloud to the right is generated from the abstracts of IP principle source(s) (given below in "How to Cite") and the citing articles that were determined to have used the IP in order to provide users with a quick sense of the types of physical phenomena to which this IP is applied.

The bar chart shows the number of articles that cited the IP per year. Each bar is divided into green (articles that USED the IP) and blue (articles that did NOT USE the IP).

Users are encouraged to correct Deep Citation errors in determination by clicking the speech icon next to a citing article and providing updated information. This will be integrated into the next Deep Citation learning cycle, which occurs on a regular basis.

OpenKIM acknowledges the support of the Allen Institute for AI through the Semantic Scholar project for providing citation information and full text of articles when available, which are used to train the Deep Citation ML algorithm.

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.

Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the  .
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_773333226968_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
Sim_LAMMPS_ModifiedTersoff_KumagaiIzumiHara_2007_Si__SM_773333226968_000
DOI 10.25950/9d94dc3d
https://doi.org/10.25950/9d94dc3d
https://commons.datacite.org/doi.org/10.25950/9d94dc3d
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type tersoff
Simulator Potential tersoff/mod
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
P vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
F 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
N/A 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


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: 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


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


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: 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


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: Si


Cubic Crystal Basic Properties Table

Species: Si





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 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2015
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303


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 Si v004 view 1760
Cohesive energy versus lattice constant curve for diamond Si v004 view 1711
Cohesive energy versus lattice constant curve for fcc Si v004 view 1914
Cohesive energy versus lattice constant curve for sc Si v004 view 1914


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 Si at zero temperature v006 view 2175
Elastic constants for diamond Si at zero temperature v001 view 15611
Elastic constants for fcc Si at zero temperature v006 view 2175
Elastic constants for sc Si at zero temperature v006 view 2431


Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

Computes the elastic constants for hcp crystals 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 hcp Si at zero temperature v004 view 2229


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 Si in AFLOW crystal prototype A_cF136_227_aeg v002 view 2360200
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 53469
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 119029
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 175839
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v002 view 104762
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 view 393178
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 205794
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 57056
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 44598
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 151511
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 74209
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 147094
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 114047
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 1361979
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 57904
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 361845
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002 view 141204
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v002 view 48426
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 view 46421
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 360151


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 Si v007 view 5822
Equilibrium zero-temperature lattice constant for diamond Si v007 view 7613
Equilibrium zero-temperature lattice constant for fcc Si v007 view 5886
Equilibrium zero-temperature lattice constant for sc Si v007 view 6206


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

Creators: Daniel S. Karls and Junhao Li
Contributor: karls
Publication Year: 2019
DOI: https://doi.org/10.25950/c339ca32

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime 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 Si v005 view 29448


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 Si at 293.15 K under a pressure of 0 MPa v002 view 875309


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 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1919
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1887
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2079
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1951
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2015
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2047
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2623


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 1089363


Vacancy formation and migration energies for cubic and hcp monoatomic crystals v001

Creators:
Contributor: efuem
Publication Year: 2023
DOI: https://doi.org/10.25950/c27ba3cd

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 5828388




Wiki is ready to accept new content.

Login to edit Wiki content