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MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000

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

Title
A single sentence description.
 MEAM potential for Al-Si-Mg-Cu-Fe alloys developed by Jelinek et al. (2012) v000
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
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 a 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 the 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
Content Other Locations https://openkim.org/id/Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_000
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Bohumir Jelinek
Sebastien Groh
Mark F. Horstemeyer
Jeff Houze
Seong-Gon Kim
Gregory J. Wagner
Amitava Moitra
Michael I. Baskes
Published on KIM 2021
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_262519520678_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.
MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000
DOI 10.25950/576289c4
https://doi.org/10.25950/576289c4
https://commons.datacite.org/doi.org/10.25950/576289c4
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver MEAM_LAMMPS__MD_249792265679_000
DriverMEAM_LAMMPS__MD_249792265679_000
KIM API Version2.2
Potential Type meam

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
 Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
 Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
 Results Files
B vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
 Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
 Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
 Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
 Results Files
P vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
 Results Files
P 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
P vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; see full description.
 Results Files

Visualizers (in-page)


BCC Lattice Constant

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

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


Cohesive Energy Graph

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

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


Diamond Lattice Constant

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

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


Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

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


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: Fe
Species: Mg
Species: Al
Species: Si


FCC Stacking Fault Energies

This bar chart plot shows the intrinsic and extrinsic stacking fault energies as well as the unstable stacking and unstable twinning energies for face-centered cubic (fcc) predicted by the current model (shown in blue) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

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


Cubic Crystal Basic Properties Table

Species: Al

Species: Cu

Species: Fe

Species: Mg

Species: Si



Tests


ClusterEnergyAndForces__TD_000043093022_003
Conjugate gradient relaxation of atomic cluster v003

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

Given an xyz file corresponding to a finite cluster of atoms, this Test Driver computes the total potential energy and atomic forces on the configuration. The positions are then relaxed using conjugate gradient minimization and the final positions and forces are recorded. These results are primarily of interest for training machine-learning algorithms.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1801
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1832
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1832
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1801
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1832
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1895
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1990
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1801
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1832
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1801
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1895
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1990
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1801
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1801
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1832
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1801
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1801
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1769
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1737
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1674
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1643
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1579
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1611
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1706
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1516

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

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

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Al v003 view 14089
Cohesive energy versus lattice constant curve for bcc Cu v003 view 13804
Cohesive energy versus lattice constant curve for bcc Fe v003 view 13931
Cohesive energy versus lattice constant curve for bcc Mg v003 view 14910
Cohesive energy versus lattice constant curve for bcc Si v003 view 14815
Cohesive energy versus lattice constant curve for diamond Al v003 view 14815
Cohesive energy versus lattice constant curve for diamond Cu v003 view 14405
Cohesive energy versus lattice constant curve for diamond Fe v003 view 14784
Cohesive energy versus lattice constant curve for diamond Mg v003 view 14847
Cohesive energy versus lattice constant curve for diamond Si v003 view 15731
Cohesive energy versus lattice constant curve for fcc Al v003 view 14310
Cohesive energy versus lattice constant curve for fcc Cu v003 view 16679
Cohesive energy versus lattice constant curve for fcc Fe v003 view 15163
Cohesive energy versus lattice constant curve for fcc Mg v003 view 15731
Cohesive energy versus lattice constant curve for fcc Si v003 view 15100
Cohesive energy versus lattice constant curve for sc Al v003 view 15194
Cohesive energy versus lattice constant curve for sc Cu v003 view 15637
Cohesive energy versus lattice constant curve for sc Fe v003 view 15289
Cohesive energy versus lattice constant curve for sc Mg v003 view 16016
Cohesive energy versus lattice constant curve for sc Si v003 view 15321

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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Al at zero temperature v006 view 3254
Elastic constants for bcc Cu at zero temperature v006 view 9698
Elastic constants for bcc Fe at zero temperature v006 view 4012
Elastic constants for bcc Mg at zero temperature v006 view 3633
Elastic constants for bcc Si at zero temperature v006 view 3096
Elastic constants for diamond Cu at zero temperature v001 view 5939
Elastic constants for diamond Fe at zero temperature v001 view 6918
Elastic constants for diamond Mg at zero temperature v001 view 14815
Elastic constants for diamond Si at zero temperature v001 view 24829
Elastic constants for fcc Al at zero temperature v006 view 4075
Elastic constants for fcc Cu at zero temperature v006 view 3791
Elastic constants for fcc Fe at zero temperature v006 view 4233
Elastic constants for fcc Mg at zero temperature v006 view 3791
Elastic constants for fcc Si at zero temperature v006 view 3885
Elastic constants for sc Al at zero temperature v006 view 17184
Elastic constants for sc Cu at zero temperature v006 view 3980
Elastic constants for sc Fe at zero temperature v006 view 3475
Elastic constants for sc Mg at zero temperature v006 view 3696
Elastic constants for sc Si at zero temperature v006 view 3633

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002
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 10594793
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v000 view 31199918
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v000 view 18157104
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v000 view 72526765
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Al v002 view 15024392
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Cu v000 view 19631774
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v000 view 22451787
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Al v000 view 44121746
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Cu v000 view 55022320
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v000 view 72300808
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Al v000 view 24695048
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Cu v000 view 30885734
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v000 view 33452435
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Al v000 view 101701133
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Cu v000 view 123369134
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in fcc Fe v000 view 124172726

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

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

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Al v007 view 3064
Equilibrium zero-temperature lattice constant for bcc Cu v007 view 3190
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 2906
Equilibrium zero-temperature lattice constant for bcc Mg v007 view 3127
Equilibrium zero-temperature lattice constant for bcc Si v007 view 2938
Equilibrium zero-temperature lattice constant for diamond Al v007 view 3412
Equilibrium zero-temperature lattice constant for diamond Cu v007 view 3317
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 3380
Equilibrium zero-temperature lattice constant for diamond Mg v007 view 3190
Equilibrium zero-temperature lattice constant for diamond Si v007 view 3254
Equilibrium zero-temperature lattice constant for fcc Al v007 view 3159
Equilibrium zero-temperature lattice constant for fcc Cu v007 view 3254
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 3538
Equilibrium zero-temperature lattice constant for fcc Mg v007 view 3317
Equilibrium zero-temperature lattice constant for fcc Si v007 view 3475
Equilibrium zero-temperature lattice constant for sc Al v007 view 3254
Equilibrium zero-temperature lattice constant for sc Cu v007 view 3096
Equilibrium zero-temperature lattice constant for sc Fe v007 view 2938
Equilibrium zero-temperature lattice constant for sc Mg v007 view 3033
Equilibrium zero-temperature lattice constant for sc Si v007 view 3412

LatticeConstantHexagonalEnergy__TD_942334626465_005
Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v005

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

Calculates lattice constant of hexagonal bulk structures at zero temperature and pressure by using simplex minimization to minimize the potential energy.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Al v005 view 32726
Equilibrium lattice constants for hcp Cu v005 view 31968
Equilibrium lattice constants for hcp Fe v005 view 34400
Equilibrium lattice constants for hcp Mg v005 view 29694
Equilibrium lattice constants for hcp Si v005 view 32000

LinearThermalExpansionCoeffCubic__TD_522633393614_001
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 bcc Fe at 293.15 K under a pressure of 0 MPa v001 view 37992722
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v001 view 12714762
Linear thermal expansion coefficient of fcc Al at 293.15 K under a pressure of 0 MPa v001 view 29196133
Linear thermal expansion coefficient of fcc Cu at 293.15 K under a pressure of 0 MPa v001 view 57480766

PhononDispersionCurve__TD_530195868545_004
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 67158
Phonon dispersion relations for fcc Cu v004 view 69180

StackingFaultFccCrystal__TD_228501831190_002
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 33093868
Stacking and twinning fault energies for fcc Cu v002 view 35622631

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004
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 38002
Broken-bond fit of high-symmetry surface energies in fcc Al v004 view 110530
Broken-bond fit of high-symmetry surface energies in fcc Cu v004 view 85543

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

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

Given an extended xyz file corresponding to a non-orthogonal periodic box of atoms, use LAMMPS to compute the total potential energy and atomic forces.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1769
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1737
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1737
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1769
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1769
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1737
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1737
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1801
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1832
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1769
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1737
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1769
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1769
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1769
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1485
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1548
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1516
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1579
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1674
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1737
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1611
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1643
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1706
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1453
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1769


Errors

ElasticConstantsCubic__TD_011862047401_006
Test Error Categories Link to Error page
Elastic constants for diamond Al at zero temperature v001 other view

ElasticConstantsHexagonal__TD_612503193866_004


Files

AlSiMgCuFe.meam
CMakeLists.txt
LICENSE
elems.meam
kimprovenance.edn
kimspec.edn
library.meam

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