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Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000

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

Title
A single sentence description.
Tersoff-style three-body potential for TiSiC developed by Plummer and Tucker (2019) v000
Citations

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

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Description
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.
This is a bond-order potential for the Ti3SiC2 MAX phase developed within the Tersoff formalism. Parameters were determined by independently considering each interatomic interaction present in the system and fitting them to the relevant structural, elastic, and defect properties for a number of unary, binary, and ternary structures.
Species
The supported atomic species.
C, Si, Ti
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This potential was developed for the Ti_3SiC_2 MAX phase.
Content Origin https://www.ctcms.nist.gov/potentials/entry/2019--Plummer-G-Tucker-G-J--Ti-Si-C/
Contributor I Nikiforov
Maintainer I Nikiforov
Developer Gabriel Plummer
Garritt J. Tucker
Published on KIM 2022
How to Cite

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Plummer G, Tucker GJ. Bond-order potentials for the \mathrmTi_3\mathrmAlC_2 and \mathrmTi_3\mathrmSiC_2 MAX phases. Phys Rev B [Internet]. 2019Dec;100(21):214114. Available from: https://link.aps.org/doi/10.1103/PhysRevB.100.214114 doi:10.1103/PhysRevB.100.214114 — (Primary Source) A primary source is a reference directly related to the item documenting its development, as opposed to other sources that are provided as background information.

[2] Plummer G, Tucker GJ. Tersoff-style three-body potential for TiSiC developed by Plummer and Tucker (2019) v000. OpenKIM; 2022. doi:10.25950/9bb5f9f3

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

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

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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_751442731010_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.
Tersoff_LAMMPS_PlummerTucker_2019_TiSiC__MO_751442731010_000
DOI 10.25950/9bb5f9f3
https://doi.org/10.25950/9bb5f9f3
https://commons.datacite.org/doi.org/10.25950/9bb5f9f3
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver Tersoff_LAMMPS__MD_077075034781_005
DriverTersoff_LAMMPS__MD_077075034781_005
KIM API Version2.2
Potential Type tersoff

(Click here to learn more about Verification Checks)

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


BCC Lattice Constant

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

Species: C
Species: Ti
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: Ti
Species: C
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: C
Species: Si
Species: Ti


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: Ti
Species: C
Species: Si


FCC Lattice Constant

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

Species: Si
Species: Ti
Species: C


FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: C
Species: Ti
Species: Si


Cubic Crystal Basic Properties Table

Species: C

Species: Si

Species: Ti



Disclaimer From Model Developer

This potential was developed for the Ti_3SiC_2 MAX phase.



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 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
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 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3809
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3083
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3968
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1230
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2457
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2546
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1230
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3968
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2636
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2586
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2516
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
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 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3968
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2069
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2109
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 2278
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3471
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4187
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4157
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3660
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3680
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2984
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1230
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3063
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3362
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3620
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2288
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2725
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2407
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
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 3959
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
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 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
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 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3113
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2536
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2835
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3750
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3610
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3531
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2725
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3849
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3034
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3740
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3481
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3700
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3282
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2685
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
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 2397
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3809
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3600
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3113
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1305
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3779
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3829
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1752
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3710
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4187
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3760
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3949
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3720
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1491
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2496
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3730
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3650
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3640
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1603
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3899
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3819
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1528
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1938
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 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3213
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1901
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1715
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3770
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3670
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1416


Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc C v004 view 4584
Cohesive energy versus lattice constant curve for bcc Si v004 view 2695
Cohesive energy versus lattice constant curve for bcc Ti v004 view 2556
Cohesive energy versus lattice constant curve for diamond C v004 view 3610
Cohesive energy versus lattice constant curve for diamond Si v004 view 2724
Cohesive energy versus lattice constant curve for diamond Ti v004 view 2871
Cohesive energy versus lattice constant curve for fcc C v004 view 4049
Cohesive energy versus lattice constant curve for fcc Si v004 view 2576
Cohesive energy versus lattice constant curve for fcc Ti v004 view 2417
Cohesive energy versus lattice constant curve for sc C v004 view 3534
Cohesive energy versus lattice constant curve for sc Si v004 view 2503
Cohesive energy versus lattice constant curve for sc Ti v004 view 2417


Elastic constants for cubic crystals at zero temperature and pressure v006

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

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc C at zero temperature v006 view 22717
Elastic constants for bcc Si at zero temperature v006 view 4957
Elastic constants for bcc Ti at zero temperature v006 view 12631
Elastic constants for diamond C at zero temperature v001 view 41375
Elastic constants for diamond Si at zero temperature v001 view 11480
Elastic constants for fcc C at zero temperature v006 view 5703
Elastic constants for fcc Si at zero temperature v006 view 11856
Elastic constants for fcc Ti at zero temperature v006 view 5926
Elastic constants for sc C at zero temperature v006 view 11199
Elastic constants for sc Si at zero temperature v006 view 13139
Elastic constants for sc Ti at zero temperature v006 view 13059


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

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

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 92615
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_oC12_63_2c_c v001 view 69056
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_oF24_70_e_a v001 view 318409
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_tI24_141_h_c v001 view 134505
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_tI6_139_e_a v001 view 69719
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v001 view 62599
Equilibrium crystal structure and energy for CSiTi in AFLOW crystal prototype A2BC3_hP12_194_f_b_af v000 view 71854
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A3B5_hP16_193_g_dg v001 view 71117
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A4B5_tP36_92_2b_a2b v001 view 137229
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype A5B8_hR13_166_abd_ch v001 view 120149
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 3720633
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001 view 223291
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001 view 1607136
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 74430
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cF4_225_a v001 view 53287
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001 view 126775
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 130235
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 227340
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001 view 81572
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 view 70602
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001 view 97694
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_cI2_229_a v001 view 55474
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 456742
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001 view 104173
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001 view 55583
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001 view 83191
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 237500
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001 view 57571
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001 view 60811
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001 view 69498
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 53890
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001 view 88345
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 48590
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP2_194_c v001 view 50127
Equilibrium crystal structure and energy for Ti in AFLOW crystal prototype A_hP3_191_ad v001 view 40859
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 141499
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001 view 44025
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001 view 54847
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 59044
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 153793
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 188248
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001 view 42847
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001 view 70676
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001 view 70897
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001 view 46234
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001 view 41743
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001 view 435244
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 view 51902
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 1984809
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001 view 61031
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 69130
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001 view 330556
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001 view 96001
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001 view 61841
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001 view 60811
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 309206
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001 view 391367
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001 view 69939
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 52491
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001 view 69056
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 65596
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 496938
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB2_cF12_216_a_bc v001 view 109989
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB2_cF48_227_c_e v001 view 402262
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB3_cF16_225_a_bc v001 view 125670
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB3_tP32_86_g_3g v001 view 137597
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v001 view 104173
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 90774
Equilibrium crystal structure and energy for CTi in AFLOW crystal prototype AB_cF8_225_a_b v001 view 77670
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v001 view 82234
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v001 view 70160
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v001 view 78332
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v001 view 113596
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v001 view 156959
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v001 view 281304
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v001 view 324004
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v001 view 349845
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v001 view 297795
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v001 view 52786
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v001 view 1291377
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v001 view 77154
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v001 view 132075
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v001 view 288151
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v001 view 396373
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v001 view 362655
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v001 view 24734279
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB_oI8_71_e_g v001 view 91952
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype AB_oP8_62_c_c v001 view 78332
Equilibrium crystal structure and energy for CSiTi in AFLOW crystal prototype ABC2_hP8_194_a_c_f v000 view 105130


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

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

Given atomic species and structure type (graphene-like, 2H, or 1T) of a 2D hexagonal monolayer crystal, as well as an initial guess at the lattice spacing, this Test Driver calculates the equilibrium lattice spacing and cohesive energy using Polak-Ribiere conjugate gradient minimization in LAMMPS
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy and equilibrium lattice constant of graphene v002 view 857


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc C v007 view 4063
Equilibrium zero-temperature lattice constant for bcc Si v007 view 9061
Equilibrium zero-temperature lattice constant for bcc Ti v007 view 9240
Equilibrium zero-temperature lattice constant for diamond C v007 view 6895
Equilibrium zero-temperature lattice constant for diamond Si v007 view 3466
Equilibrium zero-temperature lattice constant for diamond Ti v007 view 9896
Equilibrium zero-temperature lattice constant for fcc C v007 view 5255
Equilibrium zero-temperature lattice constant for fcc Si v007 view 4696
Equilibrium zero-temperature lattice constant for fcc Ti v007 view 3205
Equilibrium zero-temperature lattice constant for sc C v007 view 7390
Equilibrium zero-temperature lattice constant for sc Si v007 view 3429
Equilibrium zero-temperature lattice constant for sc Ti v007 view 8752


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Si v005 view 50267
Equilibrium lattice constants for hcp Ti v005 view 68170


Linear thermal expansion coefficient of cubic crystal structures v002

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

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v002 view 4499022
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 1268912


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 3869
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4157
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3650
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3809
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3998
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3809
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3690
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4287
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4078
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3809
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1938
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3959
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3929
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2087
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3988
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3223
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3760
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1230
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3909
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2785
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2477
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3750
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1901
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4307
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3720
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2198
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2162
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2087
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3760
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2162
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3779
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3869
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1938
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3998
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4108
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3710
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2087
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3959
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2546
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2162
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1938
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3740
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3690
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1267
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1230
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3203
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2874
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3690
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3471
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3680
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3700
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2656
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3770
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2675
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3740
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3929
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2805
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2705
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4088
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2013
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1752
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1938
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1864
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1305
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3919
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2087
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2268
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3600
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3909
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4078
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1677
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3551
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3869
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1901
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3859
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2158
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3730
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2457
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1603
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3779
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4138
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1491
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3829
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1938
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1342


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

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

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for diamond Si view 304126
Monovacancy formation energy and relaxation volume for hcp Ti view 563344


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

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

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for diamond Si view 3681393
Vacancy formation and migration energy for hcp Ti view 4706632


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

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for SiTi in AFLOW crystal prototype A2B_oF24_70_e_a v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v000 other view

EquilibriumCrystalStructure__TD_457028483760_001

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

TriclinicPBCEnergyAndForces__TD_892847239811_003

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view




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