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Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000

Interatomic potential for Aluminum (Al), Gold (Au), Silicon (Si).
Use this Potential

Title
A single sentence description.
LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000
Citations

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

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Description Metal-semiconductor nanostructures are key objects for multifunctional electronics and optical design. We report a new interatomic potential for atomistic simulation of a ternary Si-Au-Al system. The development procedure was based on the force-matching method that allowed us to create the potential without use of experimental data at the fitting. Extensive validation including elastic, thermophysical and defect properties demonstrates a wide range of the potential applicability. Special attention was paid to the description of the silicon-metal alloys in liquid and amorphous states. We used the new potential for study of crystallization and glass transition in the undercooled melt. The simulation results revealed the beneficial conditions for the formation of the unique metal-semiconductor nanocrystalline structure, which is highly important for various applications in the field of nanophotonics.
Species
The supported atomic species.
Al, Au, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Other Locations NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2020--Starikov-S-Gordeev-I-Lysogorskiy-Y-et-al--Si-Au-Al/)
Contributor Sergey Starikov
Maintainer Sergey Starikov
Developer Sergey Starikov
Published on KIM 2020
How to Cite

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

[1] Starikov S, Gordeev I, Lysogorskiy Y, Kolotova L, Makarov S. Optimized interatomic potential for study of structure and phase transitions in Si-Au and Si-Al system. Computational Materials Science. 2020;184:109891. doi:10.1016/j.commatsci.2020.109891 — (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] Starikov S. LAMMPS ADP potential for the Si-Au-Al system developed by Starikov et al. (2020) v000. OpenKIM; 2020. doi:10.25950/4e5bdc47

[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.
Funding Award Number: 405602047, 405621217
Funder: Deutsche Forschungsgemeinschaft

Award Number: 14.Y26.31.0010
Funder: Ministry of Science and Higher Education of the Russian Federation

Short KIM ID
The unique KIM identifier code.
SM_113843830602_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_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000
DOI 10.25950/4e5bdc47
https://doi.org/10.25950/4e5bdc47
https://commons.datacite.org/doi.org/10.25950/4e5bdc47
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type adp
Simulator Potential adp
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
B vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F 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
Species: Au
Species: Al


Cohesive Energy Graph

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

Species: Si
Species: Al
Species: Au


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: Au
Species: Al
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: Au
Species: Al
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: Au
Species: Si
Species: Al


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.

Species: Au
Species: Al


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.

Species: Au
Species: Al


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: Au
Species: Al
Species: Si


Cubic Crystal Basic Properties Table

Species: Al

Species: Au

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 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 727
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264


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 Al v004 view 8535
Cohesive energy versus lattice constant curve for bcc Au v004 view 7864
Cohesive energy versus lattice constant curve for bcc Si v004 view 6803
Cohesive energy versus lattice constant curve for diamond Al v004 view 6574
Cohesive energy versus lattice constant curve for diamond Au v004 view 6286
Cohesive energy versus lattice constant curve for diamond Si v004 view 7951
Cohesive energy versus lattice constant curve for fcc Al v004 view 15729
Cohesive energy versus lattice constant curve for fcc Au v004 view 8098
Cohesive energy versus lattice constant curve for fcc Si v004 view 7804
Cohesive energy versus lattice constant curve for sc Al v004 view 6157
Cohesive energy versus lattice constant curve for sc Au v004 view 6405
Cohesive energy versus lattice constant curve for sc Si v004 view 7877


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 Al at zero temperature v006 view 10930
Elastic constants for bcc Au at zero temperature v006 view 4233
Elastic constants for bcc Si at zero temperature v006 view 4138
Elastic constants for diamond Al at zero temperature v001 view 13552
Elastic constants for diamond Au at zero temperature v001 view 12130
Elastic constants for diamond Si at zero temperature v001 view 14531
Elastic constants for fcc Al at zero temperature v006 view 6665
Elastic constants for fcc Au at zero temperature v006 view 17469
Elastic constants for fcc Si at zero temperature v006 view 7234
Elastic constants for sc Al at zero temperature v006 view 5086
Elastic constants for sc Au at zero temperature v006 view 4391
Elastic constants for sc Si at zero temperature v006 view 4549


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/53ef2ea4

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 Al in AFLOW crystal prototype A_cF4_225_a v000 view 86946
Equilibrium crystal structure and energy for Al in AFLOW crystal prototype A_cI2_229_a v000 view 73183


Equilibrium structure and energy for a crystal structure at zero temperature and pressure v001

Creators:
Contributor: ilia
Publication Year: 2023
DOI: https://doi.org/10.25950/e8a7ed84

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 AlAu in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 120638
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype A3B8_hR44_167_bce_2c2f v001 view 1664928
Equilibrium crystal structure and energy for AlSi in AFLOW crystal prototype A4B19_aP46_1_8a_38a v001 view 23199881
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 3553809
Equilibrium crystal structure and energy for Au in AFLOW crystal prototype A_cF4_225_a v001 view 100492
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 96664
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 155413
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 268715
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 view 95044
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 516521
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 430091
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 77228
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 74872
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 199732
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 89007
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 252739
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 356912
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 view 144959
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 2020441
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 123682
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 478680
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 70823
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 84737
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 1147375
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_oP12_62_c_2c v001 view 122357
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_oP30_58_a2g_5g v001 view 372372
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB2_tI6_139_a_e v001 view 72884
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB4_cP20_198_a_ab v001 view 135241
Equilibrium crystal structure and energy for AlAu in AFLOW crystal prototype AB_cP2_221_a_b v001 view 81498


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v003 view 8198349
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Au v000 view 7746791
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v001 view 29419200
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Au v000 view 23888233
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v001 view 9571444
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Au v000 view 14056141
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v001 view 57603280
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Au v000 view 51485981


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 Al v007 view 3854
Equilibrium zero-temperature lattice constant for bcc Au v007 view 4454
Equilibrium zero-temperature lattice constant for bcc Si v007 view 4296
Equilibrium zero-temperature lattice constant for diamond Al v007 view 6128
Equilibrium zero-temperature lattice constant for diamond Au v007 view 6665
Equilibrium zero-temperature lattice constant for diamond Si v007 view 6507
Equilibrium zero-temperature lattice constant for fcc Al v007 view 4580
Equilibrium zero-temperature lattice constant for fcc Au v007 view 5023
Equilibrium zero-temperature lattice constant for fcc Si v007 view 4549
Equilibrium zero-temperature lattice constant for sc Al v007 view 3854
Equilibrium zero-temperature lattice constant for sc Au v007 view 4422
Equilibrium zero-temperature lattice constant for sc Si v007 view 4012


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 Al v005 view 50953
Equilibrium lattice constants for hcp Au v005 view 53607
Equilibrium lattice constants for hcp Si v005 view 51932


Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

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 fcc Au at 293.15 K under a pressure of 0 MPa v001 view 5476237


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 1395771
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v002 view 1027889


Phonon dispersion relations for an fcc lattice v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/64f4999b

Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
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)
Phonon dispersion relations for fcc Al v004 view 70507
Phonon dispersion relations for fcc Au v004 view 69906


Stacking and twinning fault energies of an fcc lattice at zero temperature and pressure v002

Creators:
Contributor: SubrahmanyamPattamatta
Publication Year: 2019
DOI: https://doi.org/10.25950/b4cfaf9a

Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC 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)
Stacking and twinning fault energies for fcc Al v002 view 9557789
Stacking and twinning fault energies for fcc Au v002 view 18313407


High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):


import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
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)
Broken-bond fit of high-symmetry surface energies in fcc Al v004 view 109709
Broken-bond fit of high-symmetry surface energies in fcc Au v004 view 391451


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 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 790
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 884
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 884
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 884
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 790
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 979


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 8839098
Monovacancy formation energy and relaxation volume for fcc Al view 4473623
Monovacancy formation energy and relaxation volume for fcc Au view 6995494


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 21919841
Vacancy formation and migration energy for fcc Al view 3759578
Vacancy formation and migration energy for fcc Au view 16960323


ElasticConstantsFirstStrainGradient__TD_361847723785_000
Test Error Categories Link to Error page
Classical and first strain gradient elastic constants for fcc aluminum mismatch view

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001

LammpsExample2__TD_887699523131_002
Test Error Categories Link to Error page
LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon mismatch view

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

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