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Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_000

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
 Three Body Stillinger Weber Combined Balamane and Hauch Brittle Silicon
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
This Model implements the Stillinger-Weber (SW) potential for Si with a combined modification of Balamane and Hauch,
Balamane et al (1992) rescaled the epsilon value from 2.1682 eV to 2.315 eV so that experimental cohesive energy E_coh = 4.63 eV can be obtained.
Hauch et al (1999) doubled the original lambda value from 21.0 to 42.0.
The functional form of the SW potential is written and there is a redifinition of parameters (e.g. A := A*epsilon).
Besides, costheta_0 is updated from -0.3333333 to -0.3333333333333333 to give a better approximation of -1/3.
Species
The supported atomic species.
Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
This potential is designed to model brittle fracture of Diamond Si.
Contributor Min Shi
Maintainer Min Shi
Published on KIM 2017
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_381114941873_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.
Three_Body_Stillinger_Weber_Balamane_Hauch_Brittle_Si__MO_381114941873_000
Citable Link https://openkim.org/cite/MO_381114941873_000
KIM Item Type
Specifies whether this is a Portable Model (software implementation of an interatomic model); Portable Model with parameter file (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
Portable Model using Model Driver Three_Body_Stillinger_Weber__MD_335816936951_002
DriverThree_Body_Stillinger_Weber__MD_335816936951_002
KIM API Version1.6

Verification Check Dashboard

(Click here to learn more about Verification Checks)

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

Visualizers (in-page)


BCC Lattice Constant

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

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

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.

(No matching species)

Cubic Crystal Basic Properties Table

Species: Si



Tests

Disclaimer From Model Developer

This potential is designed to model brittle fracture of Diamond Si.


ClusterEnergyAndForces__TD_000043093022_001
Conjugate gradient relaxation of atomic cluster

Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/

Given an xyz file corresponding to a finite cluster of atoms, create a LAMMPS
file with the given positions/species and compute the total potential energy
and atomic forces.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1377
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1583
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3338
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3648
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 688
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1411
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3166
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1790
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3545
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1859
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3098
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3098
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2512
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1755
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1686
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2822
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1067
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2822
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2994
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 620
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2891
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1446
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1721
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2925
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2891
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1446
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1377
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1790
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1446
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1549
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1480
Conjugate gradient relaxation of random atomic cluster of Si atoms view 998
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1859
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1652
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1721
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3304
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 826
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 792
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3407
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 585
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3373
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2891
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2512
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1962
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1273
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1514
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1893
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1755
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3029
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1755
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2512
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 964
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3304
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3029
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1686
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1755
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3098
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1859
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2925
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1893
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1893
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1377
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1962
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2512
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 620
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2925
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 379
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3270
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1859
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1790
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3132
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3063
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3201
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1859
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 620
Conjugate gradient relaxation of random atomic cluster of Si atoms view 654
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3442
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3270
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1893
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2925
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2375
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2822
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1790
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1859
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3063
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1446
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1446
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2512
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1893
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1790
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1721
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1755
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3166
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3235
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2994
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 379
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2822
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2512
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2512
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2306
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1583
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2822
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3098
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1790
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2512
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 860
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 688
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3166
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2581
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3029
Conjugate gradient relaxation of random atomic cluster of Si atoms view 585
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2994
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2650
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2891
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2857
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3063
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1893
Conjugate gradient relaxation of random atomic cluster of Si atoms view 585
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 585
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3063
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2891
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1859
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2719
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2822
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1411
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2237
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2822
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2031
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2994
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2478
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2822
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1824
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3304
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1893
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1927
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2409
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2616
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2099
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2788
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1273
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1962
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2444
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3338
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2272
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1790
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2753
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 620
Conjugate gradient relaxation of random atomic cluster of Si atoms view 413
Conjugate gradient relaxation of random atomic cluster of Si atoms view 482
Conjugate gradient relaxation of random atomic cluster of Si atoms view 447
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 551
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3235
Conjugate gradient relaxation of random atomic cluster of Si atoms view 516
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2960
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2134
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1790
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2168
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2340
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1342
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2685
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 3166
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2203
Conjugate gradient relaxation of random atomic cluster of Si atoms view 1996
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2065
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547
Conjugate gradient relaxation of random atomic cluster of Si atoms view 2547

CohesiveEnergyVsLatticeConstant__TD_554653289799_001
Cohesive energy versus lattice constant curve for monoatomic cubic lattice

Creators: Daniel Karls
Contributor: karls
Publication Year: 2016
DOI: https://doi.org/

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

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy versus lattice constant curve for bcc Silicon view 32627
Cohesive energy versus lattice constant curve for diamond Silicon view 11805
Cohesive energy versus lattice constant curve for fcc Silicon view 11564
Cohesive energy versus lattice constant curve for sc Silicon view 11392

ElasticConstantsCubic__TD_011862047401_003
Elastic constants for cubic crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Measures the cubic elastic constants for some common crystal types (fcc, bcc, sc) by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for bcc Si at zero temperature view 9052
Elastic constants for fcc Si at zero temperature view 8157
Elastic constants for sc Si at zero temperature view 17518

ElasticConstantsHexagonal__TD_612503193866_002
Elastic constants for hexagonal crystals at zero temperature

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Measures the hexagonal elastic constants for hcp structure by calculating the hessian of the energy density with respect to strain. Error estimate is reported due to the numerical differentiation.

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Elastic constants for hcp Si at zero temperature view 8673

LammpsExample2__TD_887699523131_002
LammpsExample2: energy-volume curve for monoatomic cubic lattice

Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/

This example Test Driver illustrates the use of LAMMPS in the openkim-pipeline
to compute an energy-volume curve (more specifically, a cohesive energy-lattice
constant curve) for a given cubic lattice (fcc, bcc, sc, diamond) of a single given
species. The curve is computed for lattice constants ranging from a_min to a_max,
with most samples being about a_0 (a_min, a_max, and a_0 are specified via stdin.
a_0 is typically approximately equal to the equilibrium lattice constant.). The precise
scaling of sample points going from a_min to a_0 and from a_0 to a_max is specified
by two separate parameters passed from stdin. Please see README.txt for further
details.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
LammpsExample2_diamond_Si: energy-volume curve of diamond Silicon view 12356

LatticeConstantCubicEnergy__TD_475411767977_004
Equilibrium lattice constants for bulk cubic structures

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Si view 1367
Equilibrium zero-temperature lattice constant for diamond Si view 1549
Equilibrium zero-temperature lattice constant for fcc Si view 11946
Equilibrium zero-temperature lattice constant for sc Si view 11190

LatticeConstantHexagonalEnergy__TD_942334626465_003
Equilibrium lattice constants for hexagonal bulk structures

Creators: Junhao Li
Contributor: jl2922
Publication Year: 2017
DOI: https://doi.org/

Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
Test Test Results Link to Test Results page Benchmark time
Usertime multiplied by the Whetstone Benchmark. This number can be used (approximately) to compare the performance of different models independently of the architecture on which the test was run.

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Si view 114402

LinearThermalExpansionCoeffCubic__TD_522633393614_000
Linear thermal expansion coefficient of a cubic crystal structure at a given temperature and pressure v000

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2016
DOI: https://doi.org/

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

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond Si at room temperature under zero pressure view 211503169

TriclinicPBCEnergyAndForces__TD_892847239811_001
Potential energy and atomic forces of periodic, non-orthogonal cell of atoms

Creators: Daniel Karls
Contributor: karls
Publication Year: 2014
DOI: https://doi.org/

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

Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2168
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 3304
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2581
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 3029
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1996
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2375
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2031
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2444
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2444
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1893
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2168
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2065
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 3476
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 516
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2340
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 3270
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 3235
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2168
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2512
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 3579
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1996
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2237
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2925
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2753
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2547
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2478
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2512
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1893
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1618
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2547
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1996
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2237
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1996
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2857
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1996
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 3373
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1721
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2340
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2547
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2788
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 792
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2478
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2788
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 551
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2822
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 516
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 516
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 585
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2960
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 516
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2788
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 516
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2925
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2960
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2994
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 2857
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed bcc structure view 1686
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2099
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2168
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2134
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3098
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 1859
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3201
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2306
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 895
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 551
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3063
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2134
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 516
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 447
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2065
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 447
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 551
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3029
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 1996
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 551
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2547
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2857
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2065
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2822
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2168
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2444
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2099
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2444
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2753
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2168
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2478
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2822
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2512
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2065
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2134
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2203
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3270
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2753
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2375
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2340
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2753
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2478
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2099
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2547
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2478
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2685
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2685
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2581
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2444
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 1101
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3132
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 998
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 447
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 447
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2822
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2547
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 447
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2960
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3098
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 551
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3304
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2891
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 447
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2168
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2719
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2203
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 551
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 551
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 413
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2203
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2891
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2822
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2960
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2753
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2891
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 2237
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 1927
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed diamond structure view 1859
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2753
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2891
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 585
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 1549
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 3029
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2788
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 3098
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 3166
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2134
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2168
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2340
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 1927
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2340
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2547
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 3029
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 3442
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2822
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed random structure view 2306
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 1755
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2478
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 998
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 1824
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2031
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2340
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2409
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2272
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 482
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 551
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2547
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2478
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2650
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2822
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2616
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 2031
Potential energy and atomic forces of periodic, non-orthogonal cell of silicon atoms in a perturbed sh structure view 1962

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals

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

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 179244

VacancyFormationMigration__TD_554849987965_000
Vacancy formation and migration energies for cubic and hcp monoatomic crystals

Creators:
Contributor: jl2922
Publication Year: 2018
DOI: https://doi.org/

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 357957


Errors

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

No Driver
Test Error Categories Link to Error page
Conjugate gradient relaxation of monovacancy in diamond silicon other view


Files

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Makefile
Three_Body_Stillinger_Weber_Si.params
kimprovenance.edn
kimspec.edn

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