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Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000

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

Title
A single sentence description.
 LAMMPS Gao-Weber potential combined with a modified repulsive ZBL core function for the Si-C system developed by German Samolyuk (2016) v000
Description The abstract from the paper describing the Gao-Weber potential is provided below. A description of the ZBL potential can be found at http://lammps.sandia.gov/doc/pair_tersoff_zbl.html#zbl-zbl

Defect energetics in silicon carbide (SiC )have been widely studied using Tersoff potentials, but these potentials do not provide a good description of interstitial properties. In the present work, an empirical many-body interatomic potential is developed by fitting to various equilibrium properties and stable defect configurations in bulk SiC, using a lattice relaxation fitting approach. This parameterized potential has been used to calculate defect formation energies and to determine the most stable configurations for interstitials using the molecular dynamics method. Although the formation energies of vacancies are smaller than those obtained by ab initio calculations, the properties of antisite defects and interstitials are in good agreement with the results calculated by ab initio methods. It is found that the most favorable configurations for C interstitials are <100> and <110> dumbbells on both Si and C sites, with formation energies from 3.04 to 3.95 eV. The most favorable Si interstitial is the tetrahedral interstitial site, surrounded by four C atoms, with a formation energy of 3.97 eV. The present results will be discussed and compared to those obtained by others using various empirical potentials in SiC.
Species
The supported atomic species.
C, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin LAMMPS package 22-Sep-2017
Contributor Ronald E. Miller
Maintainer Ronald E. Miller
Developer William J. Weber
Fei Gao
Published on KIM 2019
How to Cite

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

[1] Gao F, Weber WJ. Empirical potential approach for defect properties in 3C-SiC. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms [Internet]. 2002May;191(1-4):504–8. Available from: https://doi.org/10.1016/s0168-583x(02)00600-6 doi:10.1016/s0168-583x(02)00600-6

[2] Weber WJ, Gao F. LAMMPS Gao-Weber potential combined with a modified repulsive ZBL core function for the Si-C system developed by German Samolyuk (2016) v000. OpenKIM; 2019. doi:10.25950/7639c4e6

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

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

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
SM_720598599889_000
Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000
DOI 10.25950/7639c4e6
https://doi.org/10.25950/7639c4e6
https://commons.datacite.org/doi.org/10.25950/7639c4e6
KIM Item TypeSimulator Model
KIM API Version2.1
Simulator Name
The name of the simulator as defined in kimspec.edn.
LAMMPS
Potential Type gw
Simulator Potential gw/zbl
Run Compatibility portable-models

Verification Check Dashboard

(Click here to learn more about Verification Checks)

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

Visualizers (in-page)


BCC Lattice Constant

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

Species: C
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: Si
Species: C


Diamond Lattice Constant

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

Species: C
Species: Si


Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

Species: Si
Species: C


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: C
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: Si
Species: C


Cubic Crystal Basic Properties Table

Species: C

Species: Si



Tests


ClusterEnergyAndForces__TD_000043093022_003
Conjugate gradient relaxation of atomic cluster v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2047
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1983
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1951
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2175
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2079
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2271
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2143
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2239
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2495
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2591
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2367
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2303
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2335

CohesiveEnergyVsLatticeConstant__TD_554653289799_002
Cohesive energy versus lattice constant curve for monoatomic cubic lattices v002

Creators: Daniel S. Karls
Contributor: karls
Publication Year: 2018
DOI: https://doi.org/10.25950/c6746c52

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 Carbon view 2984
Cohesive energy versus lattice constant curve for bcc Silicon view 2631
Cohesive energy versus lattice constant curve for diamond Carbon view 2086
Cohesive energy versus lattice constant curve for diamond Silicon view 2182
Cohesive energy versus lattice constant curve for fcc Carbon view 2791
Cohesive energy versus lattice constant curve for fcc Silicon view 2823
Cohesive energy versus lattice constant curve for sc Carbon view 3176
Cohesive energy versus lattice constant curve for sc Silicon view 2695

ElasticConstantsCrystal__TD_034002468289_000
Elastic constants for arbitrary crystals at zero temperature and pressure v000

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/888f9943

Computes the elastic constants for an arbitrary crystal. A robust computational protocol is used, attempting multiple methods and step sizes to achieve an acceptably low error in numerical differentiation and deviation from material symmetry. The crystal structure is specified using the AFLOW prototype designation as part of the Crystal Genome testing framework. In addition, the distance from the obtained elasticity tensor to the nearest isotropic tensor is computed.
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 CSi in AFLOW crystal prototype A2B_cP12_205_c_a at zero temperature and pressure v000 view 145095

ElasticConstantsCubic__TD_011862047401_005
Elastic constants for cubic crystals at zero temperature and pressure v005

Creators: Junhao Li and Ellad Tadmor
Contributor: tadmor
Publication Year: 2019
DOI: https://doi.org/10.25950/49c5c255

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc C at zero temperature v005 view 4973
Elastic constants for bcc Si at zero temperature v005 view 3658
Elastic constants for diamond C at zero temperature v000 view 7283
Elastic constants for diamond Si at zero temperature v000 view 19283
Elastic constants for fcc C at zero temperature v005 view 4684
Elastic constants for fcc Si at zero temperature v005 view 3273
Elastic constants for sc C at zero temperature v005 view 5037
Elastic constants for sc Si at zero temperature v005 view 3433

ElasticConstantsHexagonal__TD_612503193866_003
Elastic constants for hexagonal crystals at zero temperature v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Si at zero temperature view 1741

ElasticConstantsHexagonal__TD_612503193866_004
Elastic constants for hexagonal crystals at zero temperature v004

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2019
DOI: https://doi.org/10.25950/d794c746

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

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp C at zero temperature v004 view 2260

EquilibriumCrystalStructure__TD_457028483760_002
Equilibrium structure and energy for a crystal structure at zero temperature and pressure v002

Creators:
Contributor: ilia
Publication Year: 2024
DOI: https://doi.org/10.25950/2f2c4ad3

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_cP12_205_c_a v002 view 98504
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v002 view 78848
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v002 view 3760241
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v002 view 194310
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v002 view 1458544
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v002 view 75314
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v002 view 151290
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v002 view 123100
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v002 view 244641
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v002 view 61428
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v002 view 83302
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v002 view 564522
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v002 view 92394
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v002 view 66627
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v002 view 96912
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v002 view 937778
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v002 view 102112
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v002 view 85547
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v002 view 53043
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v002 view 62651
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v002 view 81358
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v002 view 41621
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v002 view 183191
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v002 view 74798
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v002 view 59485
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v002 view 62209
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v002 view 174442
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v002 view 1058074
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v002 view 44962
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v002 view 162701
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v002 view 424938
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v002 view 71633
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v002 view 39555
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v002 view 743459
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v002 view 944514
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v002 view 66350
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v002 view 119412
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v002 view 303010
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v002 view 77955
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v002 view 75093
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v002 view 387527
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v002 view 114411
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v002 view 502607
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v002 view 58998
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v002 view 47089
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v002 view 65154
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v002 view 2277745
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v002 view 77591
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v002 view 72122
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v002 view 73989
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v002 view 51828
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v002 view 85842
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v002 view 77955
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v002 view 95272
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v002 view 85672
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v002 view 108639
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v002 view 290065
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v002 view 1411526
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v002 view 64860
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v002 view 436561
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v002 view 48000
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v002 view 66654
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v002 view 82269
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v002 view 93692
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v002 view 126502
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v002 view 191045

LatticeConstant2DHexagonalEnergy__TD_034540307932_002
Cohesive energy and equilibrium lattice constant of hexagonal 2D crystalline layers v002

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

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

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy and equilibrium lattice constant of graphene v002 view 2239

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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc C v007 view 6302
Equilibrium zero-temperature lattice constant for bcc Si v007 view 7038
Equilibrium zero-temperature lattice constant for diamond C v007 view 6302
Equilibrium zero-temperature lattice constant for diamond Si v007 view 7549
Equilibrium zero-temperature lattice constant for fcc C v007 view 6654
Equilibrium zero-temperature lattice constant for fcc Si v007 view 7006
Equilibrium zero-temperature lattice constant for sc C v007 view 5822
Equilibrium zero-temperature lattice constant for sc Si v007 view 6558

LatticeConstantHexagonalEnergy__TD_942334626465_004
Equilibrium lattice constants for hexagonal bulk structures at zero temperature and pressure v004

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Si view 9802

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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp C v005 view 21266

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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2079
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1983
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2047
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2079
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2047
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2175
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2495
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2303
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2047
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2335
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2143
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2367
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2463
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2271
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2527
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2239
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2527


Errors

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v000 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v000 other view

EquilibriumCrystalStructure__TD_457028483760_002

LatticeConstantCubicEnergy__TD_475411767977_007

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

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


Files

CMakeLists.txt
LICENSE
SiC.gw.zbl
kimprovenance.edn
kimspec.edn
smspec.edn

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