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MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_000

Interatomic potential for Silicon (Si).
Use this Potential

Title
A single sentence description.
 Spline-based MEAM potential for Si system developed by Du et al. (2011) v000
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.
Mobile single interstitials can grow into extended interstitial defect structures during thermal anneals following ion implantation. The silicon tetra-interstitials present an important intermediate structure that can either provide a chain-like nucleation site for extended structures or form a highly stable compact interstitial cluster preventing further growth. In this paper, dimer searches using the tight-binding (TB) model by Lenosky et al. and density functional calculations show that the compact ground-state I-4(a) and the I-4-chain are surrounded by high-lying neighboring local minima. To furthermore explore the phase space of tetra-interstitial structures an empirical potential is optimized to a database of silicon defect structures. The minima hopping method combined with this potential extensively searches the energy landscape of tetra-interstitials and discovers several new low energy I-4 structures. The second lowest-energy I-4 structure turns out to be a distorted ground-state tri-interstitial bound with a single interstitial, which confirms that the ground-state tri-interstitial may serve as a nucleation center for the extended defects in silicon.
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.
None
Content Origin LAMMPS package 22-Sep-2017
Content Other Locations https://openkim.org/id/Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Yaojun Du
Thomas Lenosky
Richard G. Hennig
Stefan Goedecker
John W. Wilkins
Published on KIM 2021
How to Cite Click here to download this citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_883726743759_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.
MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_000
DOI 10.25950/32a45d2c
https://doi.org/10.25950/32a45d2c
https://commons.datacite.org/doi.org/10.25950/32a45d2c
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 MEAM_LAMMPS__MD_249792265679_000
DriverMEAM_LAMMPS__MD_249792265679_000
KIM API Version2.2
Potential Type meam

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
P vc-unit-conversion mandatory
The model is able to correctly convert its energy and/or forces to different unit sets; see full description.
 Results Files

Visualizers (in-page)


BCC Lattice Constant

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

Species: Si


Cohesive Energy Graph

This graph shows the cohesive energy versus volume-per-atom for the current mode for four mono-atomic cubic phases (body-centered cubic (bcc), face-centered cubic (fcc), simple cubic (sc), and diamond). The curve with the lowest minimum is the ground state of the crystal if stable. (The crystal structure is enforced in these calculations, so the phase may not be stable.) Graphs are generated for each species supported by the model.

Species: Si


Diamond Lattice Constant

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

Species: Si


Dislocation Core Energies

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

(No matching species)

FCC Elastic Constants

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

Species: Si


FCC Lattice Constant

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

Species: Si


FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

Species: Si


Cubic Crystal Basic Properties Table

Species: Si



Tests


ClusterEnergyAndForces__TD_000043093022_003
Conjugate gradient relaxation of atomic cluster v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 632
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1453
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1548
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1485
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 790
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1200
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1358
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1422
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1042
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1295
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1011
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 853
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1264
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1137
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 948
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1074
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1106
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1390
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 884
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1169
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 979
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 821
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 1232
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 916

CohesiveEnergyVsLatticeConstant__TD_554653289799_003
Cohesive energy versus lattice constant curve for monoatomic cubic lattices v003

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

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice constant). The precise scaling and number of lattice spacings sampled between a_min and a_0 (a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test 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 Si v003 view 1169
Cohesive energy versus lattice constant curve for diamond Si v003 view 1169
Cohesive energy versus lattice constant curve for fcc Si v003 view 1011
Cohesive energy versus lattice constant curve for sc Si v003 view 1074

ElasticConstantsCubic__TD_011862047401_006
Elastic constants for cubic crystals at zero temperature and pressure v006

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

Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc, diamond) by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test 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 v006 view 3222
Elastic constants for diamond Si at zero temperature v001 view 6444
Elastic constants for fcc Si at zero temperature v006 view 3538
Elastic constants for sc Si at zero temperature v006 view 12699

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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc Si v007 view 1643
Equilibrium zero-temperature lattice constant for diamond Si v007 view 1769
Equilibrium zero-temperature lattice constant for fcc Si v007 view 1737
Equilibrium zero-temperature lattice constant for sc Si v007 view 2274

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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp Si v005 view 28241

LinearThermalExpansionCoeffCubic__TD_522633393614_001
Linear thermal expansion coefficient of cubic crystal structures v001

Creators: Mingjian Wen
Contributor: mjwen
Publication Year: 2019
DOI: https://doi.org/10.25950/fc69d82d

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

Measured in Millions of Whetstone Instructions (MWI)
Linear thermal expansion coefficient of diamond Si at 293.15 K under a pressure of 0 MPa v001 view 34778573

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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 790
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 727
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 695
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1422
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 884
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1390
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 790
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 853
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1358
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 884
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 884
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 821
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 884
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 758
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1200
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1264
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 1011
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1295
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1327
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1232
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1106
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 979
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1042
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 916
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 948
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1169
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1074
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 1011


Errors

ElasticConstantsHexagonal__TD_612503193866_004
Test Error Categories Link to Error page
Elastic constants for hcp Si at zero temperature v004 other view


Files

CMakeLists.txt
LICENSE
Si_2.meam.spline
elems.meam
kimprovenance.edn
kimspec.edn

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MEAM_LAMMPS__MD_249792265679_000.txz Tar+XZ Linux and OS X archive
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