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Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000

Interatomic potential for Oxygen (O), Silicon (Si).
Use this Potential

Title
A single sentence description.
Tersoff-style three-body potential for SiO developed by Munetoh et al. (2007) 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 parameter set for the Tersoff potential to investigate the structural properties of Si-O systems. The potential parameters have been determined based on ab initio calculations of small molecules and the experimental data of α-quartz. The structural properties of various silica polymorphs calculated by using the new potential were in good agreement with their experimental data and ab initio calculation results. The radial distribution function and phonon density of states of SiO2 glass generated by MD simulation were in excellent agreement with those of SiO2 glass obtained experimentally.
Species
The supported atomic species.
O, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin https://www.ctcms.nist.gov/potentials/entry/2007--Munetoh-S-Motooka-T-Moriguchi-K-Shintani-A--Si-O/
Contributor I Nikiforov
Maintainer I Nikiforov
Developer Shinji Munetoh
Teruaki Motooka
Koji Moriguchi
Published on KIM 2022
How to Cite

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

[1] Munetoh S, Motooka T, Moriguchi K, Shintani A. Interatomic potential for Si–O systems using Tersoff parameterization. Computational Materials Science [Internet]. 2007;39(2):334–9. Available from: https://www.sciencedirect.com/science/article/pii/S0927025606002023 doi:10.1016/j.commatsci.2006.06.010 — (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] Munetoh S, Motooka T, Moriguchi K. Tersoff-style three-body potential for SiO developed by Munetoh et al. (2007) v000. OpenKIM; 2022. doi:10.25950/59df4e98

[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_501246546792_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_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000
DOI 10.25950/59df4e98
https://doi.org/10.25950/59df4e98
https://commons.datacite.org/doi.org/10.25950/59df4e98
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: O
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: O
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: O
Species: Si


Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

Species: O
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: O
Species: Si


FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: O
Species: Si


Cubic Crystal Basic Properties Table

Species: O

Species: Si





Conjugate gradient relaxation of atomic cluster v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3252
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 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 4217
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 1193
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3163
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 4138
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 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 3382
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 3949
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 1864
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 3312
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 2162
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 4058
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 3511
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 3411
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 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 1715
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 1640
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 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 3889
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 3959
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 3869
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 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 1454
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 1864
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 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 4068
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 3879
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 3750
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 1305
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 3571
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 1901
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 1826
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 3998
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 4187
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 3968
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 3610
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 3660
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 1230
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 3620
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 3809
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 3978
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 1975
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 4088
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 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 3978
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 3591
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 4098
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 3760
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 3949
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 2236
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 1565
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 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 3650
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 1677
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2994
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 1826
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 1528
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 1640
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 3879
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 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 1864
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 3382
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 3879
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 3531
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 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 1528
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 1416
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 1528
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 3909
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 3879
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 1789
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3441
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 1826
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 1864
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 1454
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2307
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 1267
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 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 1864
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 2423
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 2125
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 3988
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 2199
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 3779
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 1416
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 3849
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 2162
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 2274
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 1975
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 1677
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 3869
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 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 1379
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 2274
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 3173
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 4088
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 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 3998
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 4088
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 1267
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 3600
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 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 2274
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 3859
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 3869
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 3949
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 3879
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 3819
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 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 3402
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3511
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 3899
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 2199
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 2013
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 3849
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 3760
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 1975
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 3750
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 4018
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 3889
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 3730
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 1379
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 3968
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 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 3779
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 1342
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 3789
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 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 1752
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 3968
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3799
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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 1565
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 3939
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 3809
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 2125
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 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2765
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3292
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3998
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3053
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 2199
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 3968
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 4098
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 1305
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 1305
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 4038
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 1565
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 3949
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 3809
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 3849
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 1267
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 3998
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 3919
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 4008
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 3789
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 4028
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 4058
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 3779
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 4018
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 1603
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 1752
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 1379
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 4147
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 2013
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 2311
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 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 3819
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 1789
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 3600
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 4177
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 3650
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 2050
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 3909
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 3909
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 4167
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 1491
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 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 3809
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 4128
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 3740
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 4058
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 1752
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 3959
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 1603
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 3809
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 4138
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 2199
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 1975
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 1305
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 3571
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 3670
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 3481
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 2274
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 3869
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 1491
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 3779
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 1789
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 1491
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 3899
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 2050
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 2050
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 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 1789
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 1640
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 4008
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 3978
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 2715
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 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 4058
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 3849
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 2013
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 3919
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 1528
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 1715
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 3998
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 2125
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 3103
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 1305
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 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 1379
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 3789
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 3939
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 1528
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 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 4028
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 3501
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 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2477
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 2397
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 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2556
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 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 2423
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 3730
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 3153
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
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 2348
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 3600
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 3779
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 2162
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 1640
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 1379
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 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3014
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 1379
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 4197
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 3899
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 3929
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 4078
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 4128
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 2236
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 2050
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 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 3978
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 3978
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 4118
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 2087
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 3829
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 3581
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 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2298
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 1454
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 1416
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 1603
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 3799
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 1342
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4147
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 3879
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 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 3809
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 4098
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 1752
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 3988
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 3998
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 3730
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 1305
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 3809
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3491
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 4008
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 3799
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 1379
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 2236
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 1789
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 3959
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 3750
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 4217
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 1789
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 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 2162
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 1416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3402
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 2125
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 3700
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 2423
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 1826
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3521
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 1677
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 3600
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 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 3949
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 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 1826
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 1491
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 1528
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 1454
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 1565
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 1379
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 3004
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 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 1864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
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 2013
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 1789
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 3889
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 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 3799
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 3829
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 2125
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 3899
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 1454
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 3899
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 3859
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 3869
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 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 1379
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3501
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 4376
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 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 3690
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 4177
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 1640
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 4167
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 3968
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 4048
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 3959
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 3819
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 1789
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 4237
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 3849
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 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 2423
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 2387
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2576
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 O v004 view 2695
Cohesive energy versus lattice constant curve for bcc Si v004 view 2397
Cohesive energy versus lattice constant curve for diamond O v004 view 2724
Cohesive energy versus lattice constant curve for diamond Si v004 view 2429
Cohesive energy versus lattice constant curve for fcc O v004 view 2874
Cohesive energy versus lattice constant curve for fcc Si v004 view 2536
Cohesive energy versus lattice constant curve for sc O v004 view 2503
Cohesive energy versus lattice constant curve for sc Si v004 view 2577


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 O at zero temperature v006 view 6560
Elastic constants for bcc Si at zero temperature v006 view 5740
Elastic constants for diamond O at zero temperature v001 view 31071
Elastic constants for diamond Si at zero temperature v001 view 12791
Elastic constants for fcc O at zero temperature v006 view 10951
Elastic constants for fcc Si at zero temperature v006 view 4063
Elastic constants for sc O at zero temperature v006 view 9677
Elastic constants for sc Si at zero temperature v006 view 6672


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_cehi_gh v000 view 346897


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 OSi in AFLOW crystal prototype A2B_aP12_1_8a_4a v001 view 201112
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP18_1_12a_6a v001 view 77532
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP48_2_16i_8i v001 view 3773345
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF12_225_c_a v001 view 127805
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF144_210_fg_g v001 view 5166392
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF24_227_c_a v001 view 204297
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v001 view 14536667
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF96_227_cf_e v001 view 1811359
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI144_206_2de_e v001 view 1018834
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI36_217_g_d v001 view 650363
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI48_206_ad_c v001 view 439667
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_199_2bc_c v001 view 365747
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v001 view 1423161
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_230_g_d v001 view 4462432
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP12_205_c_a v001 view 97908
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v001 view 1737041
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP24_198_ab_2a v001 view 98791
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP36_195_fgj_j v001 view 189343
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_205_2d_d v001 view 186554
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP72_223_jk_j v001 view 1213928
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_182_cg_f v001 view 73621
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP12_194_cg_f v001 view 69146
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_162_fgi_k v001 view 74810
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_179_ab_b v001 view 64639
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP18_194_gh_h v001 view 73854
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_162_2ijk_l v001 view 145796
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_g3h_i v001 view 159993
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_163_ghi_i v001 view 130274
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_j2lm_n v001 view 308804
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_177_jk2l_n v001 view 172419
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_194_ghk_k v001 view 123580
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP72_180_4k_gik v001 view 943993
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_154_c_a v001 view 71780
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP9_180_i_d v001 view 113155
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_2f_f v001 view 128173
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_148_def_f v001 view 187504
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_166_def_h v001 view 130348
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR18_167_de_e v001 view 113670
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_2fgh_i v001 view 845276
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_166_fg2h_i v001 view 276438
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_d3e_f v001 view 835860
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR36_167_def_f v001 view 462116
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v001 view 3675563
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v001 view 1829175
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_aef_f v001 view 115511
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_ab3c_2c v001 view 223769
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_9_4a_2a v001 view 204002
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC48_15_ae3f_2f v001 view 120730
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v001 view 466239
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v001 view 306009
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_gh2i4j_3j v001 view 406606
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_8_4a10b_6b v001 view 336151
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_g3i6j_4j v001 view 457027
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_13_abce_g v001 view 87021
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_3_ab3e_2e v001 view 94451
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_7_4a_2a v001 view 69588
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP24_14_4e_2e v001 view 294850
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_8e_4e v001 view 1716315
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP54_13_ae8g_f4g v001 view 666118
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP84_10_i4m3n10o_7o v001 view 609296
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_63_acd2fg2h_cfgh v001 view 465634
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC108_65_ehnopq2r_gopr v001 view 505797
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC24_20_abc_c v001 view 253328
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_63_defg_h v001 view 186922
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_64_cdef_g v001 view 169040
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC48_68_cegh_i v001 view 443784
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_36_2a5b_2a2b v001 view 742095
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC72_63_def3g_2c2g v001 view 384962
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oC96_21_2ehk6l_4l v001 view 422454
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF216_69_himn3p_f2mp v001 view 3407819
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v001 view 9514345
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF96_70_c2ef_h v001 view 5498347
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI108_71_egkl2n2o_hlno v001 view 919667
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_24_bcd_2a v001 view 161523
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oI24_46_abc_c v001 view 92097
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_33_2a_a v001 view 64197
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP12_60_d_c v001 view 70617
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_48_eghi_m v001 view 248706
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_50_eghi_m v001 view 179780
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_abcd_f v001 view 150407
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_54_acde_f v001 view 115195
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_56_ace_e v001 view 82749
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP36_60_3d_cd v001 view 134982
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP48_55_gh3i_2i v001 view 246131
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP72_19_12a_6a v001 view 378759
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI12_122_d_a v001 view 44467
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_82_2g_g v001 view 106455
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI24_98_ce_f v001 view 90626
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_120_ehi_i v001 view 151018
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_2ij_fi v001 view 227855
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_121_fij_j v001 view 440913
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI48_98_2cef_g v001 view 88639
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ehlm_jl v001 view 1654105
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_140_ijkl_m v001 view 485748
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v001 view 1581000
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP12_92_b_a v001 view 68467
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v001 view 276003
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_118_fhi_i v001 view 58307
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_125_efk_m v001 view 108648
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_132_fil_n v001 view 101660
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_95_bcd_d v001 view 105558
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_96_3b_ab v001 view 71927
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP3_123_h_a v001 view 38135
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_125_ijlm_n v001 view 423612
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_f2hi_k v001 view 488619
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_126_fik_k v001 view 649922
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_133_hjk_k v001 view 137851
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP6_136_f_a v001 view 39902
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP96_127_fg2jk2l_jkl v001 view 672744
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v001 view 3778130
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001 view 70970
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001 view 113965
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001 view 236027
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001 view 81203
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001 view 453870
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001 view 234481
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001 view 54995
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001 view 55952
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001 view 162407
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hP4_194_f v001 view 43068
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001 view 60590
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001 view 163364
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001 view 142308
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_hR2_166_c v001 view 107191
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001 view 58087
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001 view 1206934
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC16_12_2ij v001 view 81792
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001 view 58381
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v001 view 104394
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oC12_63_cg v001 view 62798
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001 view 328936
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001 view 114038
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_oP24_61_3c v001 view 69645
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001 view 55878
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001 view 61915
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001 view 310458


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 O v007 view 9628
Equilibrium zero-temperature lattice constant for bcc Si v007 view 3056
Equilibrium zero-temperature lattice constant for diamond O v007 view 5889
Equilibrium zero-temperature lattice constant for diamond Si v007 view 10125
Equilibrium zero-temperature lattice constant for fcc O v007 view 9419
Equilibrium zero-temperature lattice constant for fcc Si v007 view 3615
Equilibrium zero-temperature lattice constant for sc O v007 view 4212
Equilibrium zero-temperature lattice constant for sc Si v007 view 9717


Linear thermal expansion coefficient of cubic crystal structures v002

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

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

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002 view 1241145


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 2050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3123
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 3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3312
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 1640
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 3959
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3620
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 3630
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 3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3640
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 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3113
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4058
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 2013
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 1379
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 1416
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 2013
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 2125
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 3541
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 3750
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 1864
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 1454
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 2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1193
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 3859
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 2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3939
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3939
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 3799
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3630
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 1938
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 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3779
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 3630
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 3531
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 1342
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 2274
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 1640
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3640
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 3819
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 3929
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 2050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3919
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 diamond structure v003 view 2924
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2199
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 1826
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 1901
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 1379
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 3700
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 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3630
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 3730
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 4128
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 4227
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 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4068
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 2013
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 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3660
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 3720
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 3819
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3531
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 3779
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 1305
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 1864
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 4108
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3610
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3819
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 3750
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 3760
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 3770
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3630
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 1342
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 3968
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4068
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 1379
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3730
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 1230
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 4028
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 1864
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 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3819
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 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3809
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 2087
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 3700
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 3640
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 1528
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 3183
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 3312
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 1342
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 4157
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 1975
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 1342
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 2274
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 diamond structure v003 view 3163
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3123
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 1416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3849
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3153
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1826
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2013
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4187
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3630
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 1565
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1267
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 random structure v003 view 2162
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1528
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3789
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1342
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 3750
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 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 3770
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1305
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 3889
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1267
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1975
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 3501
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3968
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4068
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1454
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3839
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3869
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1715
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 3392
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1230
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2079


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 192518


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 2954170
Vacancy formation and migration energy for sc O view 19851252


EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cF408_227_efgh_aeg v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cI72_211_hi_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_cP144_224_ij2k_l v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR72_148_8f_4f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC168_12_e7i10j_7j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_2ghi4j_3j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_12_eg2i4j_3j v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oF48_70_ce_f v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tI96_141_fg2h_i v000 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP24_116_eij_j v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v000 other view
Equilibrium crystal structure and energy for O in AFLOW crystal prototype A_mC4_12_i v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v000 other view

EquilibriumCrystalStructure__TD_457028483760_001
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP24_1_16a_8a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP36_1_24a_12a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_aP54_1_36a_18a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hP36_181_fhij_k v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_hR9_155_de_e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC18_5_3c_ac v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_15_cef_f v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC24_5_4c_2c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC72_5_12c_ab5c v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mC96_12_4i6j_2i3j v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_4_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP12_6_2a2b2c_2a2b v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_mP48_14_ad7e_4e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_oP24_19_4a_2a v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP36_92_3b_ab v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_114_4e_2e v001 other view
Equilibrium crystal structure and energy for OSi in AFLOW crystal prototype A2B_tP48_85_4g_2g v001 other view

LatticeConstantHexagonalEnergy__TD_942334626465_005

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for sc O other view

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




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