LAMMPS MEAM potential for Si-C developed by Wagner (2007) v000

Gregory J. Wagner

doi:10.25950/b327bc65

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Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000

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

Title A single sentence description.	LAMMPS MEAM potential for Si-C developed by Wagner (2007) v000
Description	Unpublished MEAM potential for SiC contributed to LAMMPS by Greg Wagner (Sandia) 2007-06-11.
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	Daniel S. Karls
Maintainer	Daniel S. Karls
Developer	Gregory J. Wagner
Published on KIM	2019
How to Cite	This Simulator Model is archived in OpenKIM [1-3]. [1] Wagner GJ. LAMMPS MEAM potential for Si-C developed by Wagner (2007) v000. OpenKIM; 2019. doi:10.25950/b327bc65 [2] 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 [3] 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_264944083668_000
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000
DOI	10.25950/b327bc65 https://doi.org/10.25950/b327bc65 https://commons.datacite.org/doi.org/10.25950/b327bc65
KIM Item Type	Simulator Model
KIM API Version	2.1
Simulator Name The name of the simulator as defined in kimspec.edn.	LAMMPS
Potential Type	meam
Simulator Potential	meam/c
Run Compatibility	portable-models

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configurations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
A The letter grade A was assigned because the normalized error in the computation was 2.08637e-10 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	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 Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
N/A Unable to perform verification check due to an error.	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 Thread safety can only be checked for KIM Models.	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

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: C

Species: Si

FCC Lattice Constant

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

Species: 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	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	2815
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	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
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	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	2495
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	2527
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	2847
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	2783
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	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	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
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	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	2687
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	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	3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
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	2623
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	2783
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	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	2687
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	2783
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	2431
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	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	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	2719
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	3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
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	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2911
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	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	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	3039
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	2911
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	2943
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	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	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	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	3135
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	2847
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	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	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	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
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	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	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	2975
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	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	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	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	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	2687
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	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	2911
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	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2207
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	3199
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	2879
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	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	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	2687
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	2687
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	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
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	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
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	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
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	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	3103
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	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	2847
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	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	2847
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	2847
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	2911
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	2847
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	2975
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	2207
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	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	2687
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	2847
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	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2431
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	2111
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
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	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	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2975
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	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	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	2687
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	2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
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	2847
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	3039
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	3263
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	2783
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	2751
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	2943
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	3039
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	2911
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	2975
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	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2879
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	3007
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	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	2783
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	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	2623
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	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	2847
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	2623
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2687
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	3039
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	2879
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	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2815
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	2847
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	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	3327
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	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	2399
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	2495
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	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	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2847
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	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
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	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
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	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2335
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3327
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	3039
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	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	2687
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	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
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	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	2495
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	2783
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	2559
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3103
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2495
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	2719
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	2847
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	2911
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	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	2751
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	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	2879
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	2463
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
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	3071
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	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	2911
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	2783
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	2655
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	2687
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	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	3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2527
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3295
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
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	2815
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	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	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	3231
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	2815
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	2879
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	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	2847
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	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	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	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	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	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	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	2847
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	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	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	2783
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	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	2399
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2719
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2783
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	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	3263
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2367
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	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	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3007
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	2687
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	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3199
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3135
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2463
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	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	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	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	2463
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	2271
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	2527
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	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
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	2943
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	2911
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	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	2783
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	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	2911
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	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3007
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	2847
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	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	3231
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	3007
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	3103
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	3039
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	3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2911
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
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	2655
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	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	2911
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	2943
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	2687
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	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	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	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	3231
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	2847
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	2687
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	2783
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	3039
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	3135
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	2591
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	2751
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	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2815
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	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	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	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	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	2655
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2847
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	3039
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3167
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2783
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2943
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	3071
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	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	2783
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	2463
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	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	2943
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	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	3199
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	2751
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2879
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2975
Conjugate gradient relaxation of random finite cluster of Si atoms v003	view	2687
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	2847
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	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	3295
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	2943
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	2975
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	3039

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

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

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc C v003	view	2015
Cohesive energy versus lattice constant curve for bcc Si v003	view	2175
Cohesive energy versus lattice constant curve for diamond C v003	view	2335
Cohesive energy versus lattice constant curve for diamond Si v004	view	2282
Cohesive energy versus lattice constant curve for fcc C v004	view	2208
Cohesive energy versus lattice constant curve for fcc Si v004	view	2079
Cohesive energy versus lattice constant curve for sc C v004	view	2135
Cohesive energy versus lattice constant curve for sc Si v004	view	2069

ElasticConstantsCubic__TD_011862047401_006

Elastic constants for cubic crystals at zero temperature and pressure v006

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

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.

Test	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc C at zero temperature v006	view	3103
Elastic constants for bcc Si at zero temperature v006	view	5886
Elastic constants for diamond C at zero temperature v001	view	54509
Elastic constants for diamond Si at zero temperature v001	view	20313
Elastic constants for fcc C at zero temperature v006	view	10109
Elastic constants for fcc Si at zero temperature v006	view	6334
Elastic constants for sc C at zero temperature v006	view	2495
Elastic constants for sc Si at zero temperature v006	view	8221

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	2483
Elastic constants for hcp Si at zero temperature v004		view	2006

EquilibriumCrystalStructure__TD_457028483760_001

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

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

Computes the equilibrium crystal structure and energy for an arbitrary crystal at zero temperature and applied stress by performing symmetry-constrained relaxation. The crystal structure is specified using the AFLOW prototype designation. Multiple sets of free parameters corresponding to the crystal prototype may be specified as initial guesses for structure optimization. No guarantee is made regarding the stability of computed equilibria, nor that any are the ground state.

Test	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 Si in AFLOW crystal prototype A_cF136_227_aeg v001	view	4205792
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v001	view	238751
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v001	view	12780519
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v001	view	90921
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v001	view	116983
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v001	view	113817
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v001	view	223585
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v001	view	78921
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v001	view	82160
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v001	view	127658
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v001	view	452472
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v001	view	118308
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v001	view	57571
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v001	view	115437
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v001	view	236616
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v001	view	91289
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v001	view	70308
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v001	view	57350
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v001	view	55804
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v001	view	76565
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v001	view	49473
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v001	view	133400
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v001	view	59338
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v001	view	56761
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v001	view	48442
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v001	view	122210
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v001	view	177278
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v001	view	56025
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v001	view	96222
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v001	view	74430
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v001	view	51387
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v001	view	71633
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v001	view	7483377
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v001	view	1106884
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v001	view	92173
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v001	view	62651
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v001	view	97326
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v001	view	95633
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v001	view	264813
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v001	view	114995
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v001	view	3737566
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v001	view	65817
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v001	view	49988
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v001	view	49031
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v001	view	49473
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v001	view	353010
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v001	view	109695
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v001	view	78111
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v001	view	73989
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v001	view	78700
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v001	view	64050
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v001	view	113523
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v001	view	177205
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v001	view	115142
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v001	view	153057
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v001	view	199438
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v001	view	186481
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v001	view	54995
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v001	view	316200
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v001	view	53817
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v001	view	92835
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v001	view	329231
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v001	view	125744
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v001	view	298089
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v001	view	154014

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	102921
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v002		view	46603

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	2975

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	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	3583
Equilibrium zero-temperature lattice constant for bcc Si v007	view	6110
Equilibrium zero-temperature lattice constant for diamond C v007	view	6910
Equilibrium zero-temperature lattice constant for diamond Si v007	view	8861
Equilibrium zero-temperature lattice constant for fcc C v007	view	9661
Equilibrium zero-temperature lattice constant for fcc Si v007	view	7325
Equilibrium zero-temperature lattice constant for sc C v007	view	6750
Equilibrium zero-temperature lattice constant for sc Si v007	view	6270

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	22858
Equilibrium lattice constants for hcp Si v005		view	24291

LinearThermalExpansionCoeffCubic__TD_522633393614_002

Linear thermal expansion coefficient of cubic crystal structures v002

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

This Test Driver uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for a cubic lattice (fcc, bcc, sc, diamond) of a single given species.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v002		view	8582825
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v002		view	1129042

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	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	2175
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	3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2591
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	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2623
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	3199
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	3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3135
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed 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	2943
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	2847
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	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2815
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	2911
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	3039
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	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3231
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2975
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	2975
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	2975
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	3007
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	3103
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	3039
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	2847
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	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2559
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	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2847
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	3007
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	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2655
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	2943
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	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003	view	2719
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	2847
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	2943
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	2975
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	2847
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	2655
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	2431
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	2783
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	2463
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	2879
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	2911
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	2879
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	3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	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	2111
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2719
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	3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2815
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	2911
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	2687
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	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2975
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	2719
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	3199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3263
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2207
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	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2911
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	2911
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	2975
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	3071
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	2783
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	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3007
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	3199
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	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2847
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	2655
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	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	2879
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	3007
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	3135
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	2399
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3071
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	2591
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2879
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	2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2815
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2559
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2911
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	2719
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2623
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	2847
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	2943
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	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003	view	2687
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	2687
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 sh structure v003	view	2783
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2623
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2975
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3103
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3039
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2847
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2751
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2943
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2655
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	3007
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2687
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2911
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2431
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003	view	2687

VacancyFormationEnergyRelaxationVolume__TD_647413317626_001

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

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

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Monovacancy formation energy and relaxation volume for diamond Si		view	2781382

VacancyFormationMigration__TD_554849987965_001

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

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

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.

Test	Test Results	Link to Test Results page	Benchmark time Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run. Measured in Millions of Whetstone Instructions (MWI)
Vacancy formation and migration energy for diamond Si		view	4709577

Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_003

Test	Error Categories	Link to Error page
Cohesive energy versus lattice constant curve for bcc C v004	other	view
Cohesive energy versus lattice constant curve for bcc Si v004	other	view
Cohesive energy versus lattice constant curve for diamond C v004	other	view

EquilibriumCrystalStructure__TD_457028483760_000

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef 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 Si in AFLOW crystal prototype A_mC16_12_4i v000	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000	other	view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v000	other	view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v000	other	view

EquilibriumCrystalStructure__TD_457028483760_001

Test	Error Categories	Link to Error page
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v001	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v001	other	view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v001	other	view

LinearThermalExpansionCoeffCubic__TD_522633393614_001

Test	Error Categories	Link to Error page
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v001	other	view

No Driver

Verification Check	Error Categories	Link to Error page
MemoryLeak__VC_561022993723_004	other	view
PeriodicitySupport__VC_895061507745_004	other	view

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Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000

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Cohesive Energy Graph

Diamond Lattice Constant

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FCC Lattice Constant

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Cubic Crystal Basic Properties Table

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