Jump to: Tests | Visualizers | Files | Wiki

Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000

Interatomic potential for Aluminum (Al), Copper (Cu), Iron (Fe), Magnesium (Mg), Silicon (Si).
Use this Potential

Title
A single sentence description.
LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000
Citations

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

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

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

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

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

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

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

Help us to determine which of the papers that cite this potential actually used it to perform calculations. If you know, click the  .
Description A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.
Species
The supported atomic species.
Al, Cu, Fe, Mg, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 22-Sep-2017
Contributor Daniel S. Karls
Maintainer Daniel S. Karls
Developer George E. Jelinek
Sebastien Groh
Mark F. Horstemeyer
Jeff Houze
Seong-Gon Kim
Gregory J. Wagner
Amitava Moitra
Michael I. Baskes
Published on KIM 2019
How to Cite

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

[1] Jelinek B, Groh S, Horstemeyer MF, Houze J, Kim SG, Wagner GJ, et al. Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys. Physical Review B [Internet]. 2012Jun;85(24):245102. Available from: https://link.aps.org/doi/10.1103/PhysRevB.85.245102 doi:10.1103/PhysRevB.85.245102 — (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] Jelinek GE, Groh S, Horstemeyer MF, Houze J, Kim S-G, Wagner GJ, et al. LAMMPS MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000. OpenKIM; 2019. doi:10.25950/697b62a2

[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 Not available
Short KIM ID
The unique KIM identifier code.
SM_656517352485_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_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
DOI 10.25950/697b62a2
https://doi.org/10.25950/697b62a2
https://commons.datacite.org/doi.org/10.25950/697b62a2
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type meam
Simulator Potential meam/c
Run Compatibility portable-models

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
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: Mg
Species: Fe
Species: Cu
Species: Si
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: Al
Species: Cu
Species: Si
Species: Fe
Species: Mg


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: Al
Species: Mg
Species: Cu
Species: Si
Species: Fe


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: Al
Species: Cu
Species: Fe
Species: Si
Species: Mg


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: Cu
Species: Si
Species: Mg
Species: Fe
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: Cu
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: Cu
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: Mg
Species: Fe
Species: Al
Species: Cu
Species: Si


Cubic Crystal Basic Properties Table

Species: Al

Species: Cu

Species: Fe

Species: Mg

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 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3679
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3455
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3679
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3487
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3519
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3231
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3551
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3583
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3391
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3359
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3295


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 15166
Cohesive energy versus lattice constant curve for bcc Cu v004 view 15416
Cohesive energy versus lattice constant curve for bcc Fe v004 view 15239
Cohesive energy versus lattice constant curve for bcc Mg v003 view 8989
Cohesive energy versus lattice constant curve for bcc Si v003 view 9053
Cohesive energy versus lattice constant curve for diamond Al v004 view 15456
Cohesive energy versus lattice constant curve for diamond Cu v004 view 15313
Cohesive energy versus lattice constant curve for diamond Fe v004 view 15313
Cohesive energy versus lattice constant curve for diamond Mg v004 view 15239
Cohesive energy versus lattice constant curve for diamond Si v004 view 15516
Cohesive energy versus lattice constant curve for fcc Al v004 view 15486
Cohesive energy versus lattice constant curve for fcc Cu v004 view 15239
Cohesive energy versus lattice constant curve for fcc Fe v004 view 15217
Cohesive energy versus lattice constant curve for fcc Mg v004 view 15239
Cohesive energy versus lattice constant curve for fcc Si v004 view 15347
Cohesive energy versus lattice constant curve for sc Al v004 view 15565
Cohesive energy versus lattice constant curve for sc Cu v004 view 15486
Cohesive energy versus lattice constant curve for sc Fe v004 view 15239
Cohesive energy versus lattice constant curve for sc Mg v004 view 17127
Cohesive energy versus lattice constant curve for sc Si v004 view 15754


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 2559
Elastic constants for bcc Cu at zero temperature v006 view 3455
Elastic constants for bcc Fe at zero temperature v006 view 3103
Elastic constants for bcc Mg at zero temperature v006 view 2655
Elastic constants for bcc Si at zero temperature v006 view 2623
Elastic constants for diamond Al at zero temperature v001 view 19993
Elastic constants for diamond Cu at zero temperature v001 view 14235
Elastic constants for diamond Fe at zero temperature v001 view 11324
Elastic constants for diamond Mg at zero temperature v001 view 9981
Elastic constants for diamond Si at zero temperature v001 view 16922
Elastic constants for fcc Al at zero temperature v006 view 2655
Elastic constants for fcc Cu at zero temperature v006 view 3135
Elastic constants for fcc Fe at zero temperature v006 view 2687
Elastic constants for fcc Mg at zero temperature v006 view 2751
Elastic constants for fcc Si at zero temperature v006 view 3167
Elastic constants for sc Al at zero temperature v006 view 5918
Elastic constants for sc Cu at zero temperature v006 view 2495
Elastic constants for sc Fe at zero temperature v006 view 3167
Elastic constants for sc Mg at zero temperature v006 view 3167
Elastic constants for sc Si at zero temperature v006 view 5470


Elastic constants for hexagonal crystals at zero temperature v003

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/2e4b93d9

Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Al at zero temperature view 5615
Elastic constants for hcp Cu at zero temperature view 4428
Elastic constants for hcp Fe at zero temperature view 6545
Elastic constants for hcp Mg at zero temperature view 5069
Elastic constants for hcp Si at zero temperature view 4203


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_cI2_229_a v000 view 73481


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 FeSi in AFLOW crystal prototype A11B5_cP16_221_cg_abd v001 view 96590
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A12B17_cI58_217_g_acg v001 view 349108
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A14B13_cI54_229_ef_ah v001 view 420520
Equilibrium crystal structure and energy for CuSi in AFLOW crystal prototype A15B4_cI76_220_ae_c v001 view 506141
Equilibrium crystal structure and energy for CuMgSi in AFLOW crystal prototype A16B6C7_cF116_225_2f_e_ad v000 view 1535871
Equilibrium crystal structure and energy for AlFeSi in AFLOW crystal prototype A2B3C3_aP16_2_2i_3i_3i v000 view 322531
Equilibrium crystal structure and energy for AlFeSi in AFLOW crystal prototype A2B3C4_oC36_63_f_cf_2cf v000 view 647198
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 134873
Equilibrium crystal structure and energy for CuMg in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 293599
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A2B_cF24_227_c_b v001 view 267611
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A2B_hP6_164_abd_d v001 view 88860
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A2B_hP6_194_ac_d v001 view 84741
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A2B_oP12_62_2c_c v001 view 127406
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tI12_140_h_a v001 view 100483
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A2B_tI24_141_2e_e v001 view 312114
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A2B_tP3_123_e_a v001 view 70765
Equilibrium crystal structure and energy for AlMgSi in AFLOW crystal prototype A2BC2_hP5_164_d_a_d v000 view 66332
Equilibrium crystal structure and energy for AlCuMg in AFLOW crystal prototype A2BC_oC16_63_f_c_c v000 view 189941
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A30B23_hR53_148_5f_a2c3f v001 view 3097435
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A3B2_hP5_164_ad_d v001 view 67363
Equilibrium crystal structure and energy for AlFeSi in AFLOW crystal prototype A3B2C_cF96_227_f_e_c v000 view 1803481
Equilibrium crystal structure and energy for CuMgSi in AFLOW crystal prototype A3B2C_hP12_194_h_f_a v000 view 89449
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b v001 view 124419
Equilibrium crystal structure and energy for AlFeSi in AFLOW crystal prototype A3BC2_oP24_60_ad_c_d v000 view 472570
Equilibrium crystal structure and energy for AlSi in AFLOW crystal prototype A4B19_aP46_1_8a_38a v001 view 22886847
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype A4B9_cP52_215_ei_3efgi v001 view 347636
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_cI64_230_ac_d v001 view 423318
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g v001 view 103069
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A5B6_mC22_12_a2i_3i v001 view 576154
Equilibrium crystal structure and energy for AlCuMg in AFLOW crystal prototype A5B6C2_cP39_200_bfi_ek_g v000 view 397772
Equilibrium crystal structure and energy for AlMg in AFLOW crystal prototype A67B41_cP108_221_aeh2il_cfgm v001 view 1360728
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A6B_oC28_63_efg_c v001 view 562755
Equilibrium crystal structure and energy for AlCuFe in AFLOW crystal prototype A7B2C_tP40_128_egi_h_e v000 view 497454
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A8B5_cI52_217_cg_ce v001 view 331881
Equilibrium crystal structure and energy for AlFeMgSi in AFLOW crystal prototype A8BC3D6_hP18_189_agh_b_f_i v000 view 221892
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype A9B2_aP22_1_18a_4a v001 view 1321709
Equilibrium crystal structure and energy for MgSi in AFLOW crystal prototype A9B5_hP28_176_hi_cef v001 view 213941
Equilibrium crystal structure and energy for AlFeMgSi in AFLOW crystal prototype A9BC3D5_hP18_189_fi_a_g_bh v000 view 183168
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 3943408
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cF4_225_a v001 view 91952
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v001 view 151437
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cF4_225_a v001 view 104688
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 87608
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 140100
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 237426
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 view 88786
Equilibrium crystal structure and energy for Cu in AFLOW crystal prototype A_cI2_229_a v001 view 88786
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v001 view 77596
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_cI2_229_a v001 view 87976
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 573872
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 280347
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 58307
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v001 view 77154
Equilibrium crystal structure and energy for Mg in AFLOW crystal prototype A_hP2_194_c v001 view 80541
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 57792
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 214309
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 56909
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 279169
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 283439
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 1541319
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 120811
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 511883
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 view 134873
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 58381
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 73105
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 511957
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v001 view 270334
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB2_cF24_227_a_d v001 view 362066
Equilibrium crystal structure and energy for CuMg in AFLOW crystal prototype AB2_oF48_70_e_ef v001 view 3343254
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype AB2_tP3_123_a_h v001 view 73915
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 133621
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 145180
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_cP4_221_a_c v001 view 97253
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB3_oP12_47_al_ejoz v001 view 205328
Equilibrium crystal structure and energy for AlMgSi in AFLOW crystal prototype AB4C6_mC22_12_a_2i_3i v000 view 213058
Equilibrium crystal structure and energy for AlFe in AFLOW crystal prototype AB_cP2_221_a_b v001 view 136051
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype AB_cP8_198_a_a v001 view 158799
Equilibrium crystal structure and energy for AlCu in AFLOW crystal prototype AB_mC20_12_a2i_c2i v001 view 225573
Equilibrium crystal structure and energy for AlMgSi in AFLOW crystal prototype ABC_oP12_62_c_c_c v000 view 166824


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v002

Creators: Brandon Runnels
Contributor: brunnels
Publication Year: 2019
DOI: https://doi.org/10.25950/4723cee7

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 bcc Fe v000 view 6754090
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000 view 21079263
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v000 view 12707009
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000 view 54254725
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v002 view 9550489
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v000 view 13994171
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000 view 15728287
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v000 view 33097169
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v000 view 41113513
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v000 view 51078959
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v000 view 19375725
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v000 view 24088885
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v000 view 24827928
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v000 view 82270418
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v000 view 103976970
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000 view 104729705


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 3743
Equilibrium zero-temperature lattice constant for bcc Cu v007 view 7070
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 7453
Equilibrium zero-temperature lattice constant for bcc Mg v007 view 6974
Equilibrium zero-temperature lattice constant for bcc Si v007 view 8797
Equilibrium zero-temperature lattice constant for diamond Al v007 view 9725
Equilibrium zero-temperature lattice constant for diamond Cu v007 view 10428
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 12412
Equilibrium zero-temperature lattice constant for diamond Mg v007 view 11420
Equilibrium zero-temperature lattice constant for diamond Si v007 view 11324
Equilibrium zero-temperature lattice constant for fcc Al v007 view 13115
Equilibrium zero-temperature lattice constant for fcc Cu v007 view 12220
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 13467
Equilibrium zero-temperature lattice constant for fcc Mg v007 view 12028
Equilibrium zero-temperature lattice constant for fcc Si v007 view 8637
Equilibrium zero-temperature lattice constant for sc Al v007 view 8381
Equilibrium zero-temperature lattice constant for sc Cu v007 view 8317
Equilibrium zero-temperature lattice constant for sc Fe v007 view 8989
Equilibrium zero-temperature lattice constant for sc Mg v007 view 8029
Equilibrium zero-temperature lattice constant for sc Si v007 view 8701


Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/10.25950/25bcc28b

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 view 9754
Equilibrium lattice constants for hcp Cu view 10748
Equilibrium lattice constants for hcp Fe view 11454
Equilibrium lattice constants for hcp Mg view 10748
Equilibrium lattice constants for hcp Si view 11711


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 Cu at 293.15 K under a pressure of 0 MPa v001 view 37869986


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 bcc Fe at 293.15 K under a pressure of 0 MPa v002 view 3433807
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 2270088
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v002 view 5554372


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 63082
Phonon dispersion relations for fcc Cu v004 view 59723


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 20549798
Stacking and twinning fault energies for fcc Cu v002 view 22783238


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 bcc Fe v004 view 75494
Broken-bond fit of high-symmetry surface energies in fcc Al v004 view 253193
Broken-bond fit of high-symmetry surface energies in fcc Cu v004 view 195133


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 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3519
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3391
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3519
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3391
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3391
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3487
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3391
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3455
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3391
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3519
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3487
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3615
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3455
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3583
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3647
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3519
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3391
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3487
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3583
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3391
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3487
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3519
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3487
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3391
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3455
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3743
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3359
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3455
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3519
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3871
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3039


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 bcc Fe view 14583264
Monovacancy formation energy and relaxation volume for diamond Si view 17526538
Monovacancy formation energy and relaxation volume for fcc Al view 17041968
Monovacancy formation energy and relaxation volume for fcc Cu view 9609757


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 bcc Fe view 38310489
Vacancy formation and migration energy for diamond Si view 45124434
Vacancy formation and migration energy for fcc Al view 10938828
Vacancy formation and migration energy for fcc Cu view 27737775


CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for bcc Al v004 other view
Cohesive energy versus lattice constant curve for bcc Cu v004 other view
Cohesive energy versus lattice constant curve for bcc Fe v004 other view
Cohesive energy versus lattice constant curve for bcc Mg v004 other view
Cohesive energy versus lattice constant curve for bcc Si v004 other view
Cohesive energy versus lattice constant curve for diamond Al v004 other view
Cohesive energy versus lattice constant curve for diamond Cu v004 other view
Cohesive energy versus lattice constant curve for diamond Fe v004 other view
Cohesive energy versus lattice constant curve for fcc Al v004 other view
Cohesive energy versus lattice constant curve for fcc Cu v004 other view
Cohesive energy versus lattice constant curve for fcc Fe v004 other view
Cohesive energy versus lattice constant curve for sc Al v004 other view
Cohesive energy versus lattice constant curve for sc Cu v004 other view
Cohesive energy versus lattice constant curve for sc Fe v004 other view

ElasticConstantsCubic__TD_011862047401_004
Test Error Categories Link to Error page
Elastic constants for sc Si at zero temperature other view

ElasticConstantsFirstStrainGradient__TD_361847723785_000

ElasticConstantsHexagonal__TD_612503193866_003

EquilibriumCrystalStructure__TD_457028483760_000

EquilibriumCrystalStructure__TD_457028483760_001

EquilibriumCrystalStructure__TD_457028483760_002

Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_Cubic_Crystal__TD_410381120771_000

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

LatticeConstantHexagonalEnergy__TD_942334626465_005

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

LinearThermalExpansionCoeffCubic__TD_522633393614_000

LinearThermalExpansionCoeffCubic__TD_522633393614_001

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
Test Error Categories Link to Error page
Broken-bond fit of high-symmetry surface energies in bcc Fe other view

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

No Driver



Wiki is ready to accept new content.

Login to edit Wiki content