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MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001

Interatomic potential for Carbon (C), Iron (Fe), Manganese (Mn), Silicon (Si).
Use this Potential

Title
A single sentence description.
MEAM Potential for the Fe-Mn-Si-C system developed by Aslam et al. (2019) v001
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.
The MEAM potential for the Fe, Mn, Si, and C system is developed by employing a hierarchical multiscale modeling paradigm to simulate low-alloy steels. Experimental information alongside first-principles calculations based on Density Functional Theory served as calibration data to develop and upscale the potential. The cohesive energy, lattice parameters, elastic constants, and vacancy and interstitial formation energies are used as target data for calibrating the single element potentials. The heat of formation and elastic constants of binary compounds and substitutional and interstitial formation energies serve as binary potential calibration data, while substitutional and interstitial pair binding energies aid in developing the ternary potential. Molecular dynamics simulations employing this model predict the thermal expansion coefficient, heat capacity, self-diffusion coefficients, and stacking fault energy for steel alloys comparable to those reported in the literature.

NOTE: The parameters submitted with the journal article as supplementary material have a small error. The paramter files included with the KIM model are correct.
Species
The supported atomic species.
C, Fe, Mn, Si
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Content Origin NIST IPRP (https://www.ctcms.nist.gov/potentials/entry/2019--Aslam-I-Baskes-M-I-Dickel-D-E-et-al--Fe-Mn-Si-C#FeMnSiC)
Contributor Yaser Afshar
Maintainer Yaser Afshar
Developer Imran Aslam
Michael I. Baskes
Doyl E. Dickel
Sara Adibi
Bin Li
Hongjoo Rhee
Mohsen Asle Zaeem
Mark F. Horstemeyer
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_427873955970_001
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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_001
DOI 10.25950/96a57792
https://doi.org/10.25950/96a57792
https://commons.datacite.org/doi.org/10.25950/96a57792
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_001
DriverMEAM_LAMMPS__MD_249792265679_001
KIM API Version2.2
Potential Type meam
Previous Version MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000

(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
B vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
F vc-dimer-continuity-c1 informational
The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.
Results Files
P vc-objectivity informational
Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.
Results Files
P vc-inversion-symmetry informational
Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.
Results Files
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


BCC Lattice Constant

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

Species: C
Species: Si
Species: Fe
Species: Mn


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: C
Species: Si
Species: Fe
Species: Mn


Diamond Lattice Constant

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

Species: C
Species: Mn
Species: Si
Species: Fe


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: Fe
Species: C


FCC Lattice Constant

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

Species: Fe
Species: Si
Species: Mn
Species: C


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: Mn
Species: C
Species: Si
Species: Fe


Cubic Crystal Basic Properties Table

Species: C

Species: Fe

Species: Mn

Species: Si





Conjugate gradient relaxation of atomic cluster v003

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

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

Measured in Millions of Whetstone Instructions (MWI)
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4595
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2982
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4174
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4396
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4237
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3131
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4625
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3056
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4297
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4525
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4361
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3578
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4510
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4436
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4217
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4157
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4217
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4157
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2833
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4361
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4396
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4734
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4286
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4386
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4277
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3205
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4515
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4286
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4063
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4436
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4456
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3205
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3429
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3131
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4286
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2833
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4406
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4346
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4174
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4456
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4426
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4575
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4346
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3280
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3690
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4237
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4659
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4525
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4605
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4406
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4346
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4187
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4466
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4187
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4645
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4249
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4277
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2013
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4327
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Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2907
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2907
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4277
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4297
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4346
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2833
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4486
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4237
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4416
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4237
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4249
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4324
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4406
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4426
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2907
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4665
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4217
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4157
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4595
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4406
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3968
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3056
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3243
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4496
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4645
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3653
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4212
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4506
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4426
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4486
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4058
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2907
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3859
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4635
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4565
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4466
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4844
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2684
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4346
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3988
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4157
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4595
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2907
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4297
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4063
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4297
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4622
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4396
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4346
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2833
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4406
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4659
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4361
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4525
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4157
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4476
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4704
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4864
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4025
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3802
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4456
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4605
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2348
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4212
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3243
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4346
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4187
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4028
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4585
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4396
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4466
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4496
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4128
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4436
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4386
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4456
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3056
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4506
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4714
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4456
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4510
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4324
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4048
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4645
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3131
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4038
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4237
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3889
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4426
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2833
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4734
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4100
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4336
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4237
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3392
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3919
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4665
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4555
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4386
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3869
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3243
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4068
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4237
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3056
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4098
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3959
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3839
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2795
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4212
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4545
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4317
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4147
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4547
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4118
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4366
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3243
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4446
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4197
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4018
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4396
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4277
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2721
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2758
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4187
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4426
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2125
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4327
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2833
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3094
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4187
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4406
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2274
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4675
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4287
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4217
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3909
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2907
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3243
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4177
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3929
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4456
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4386
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4277
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2460
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2385
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2572
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2609
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4615
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4436
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4476
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4217
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4324
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2162
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2944
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4486
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3978
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3998
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2646
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4734
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4207
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3131
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4506
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4496
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4398
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4883
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4386
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4376
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4476
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4714
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2497
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4771
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4324
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4167
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3131
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2050
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4356
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4386
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4227
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4386
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4510
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4506
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4257
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4088
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4138
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4426
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4496
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4108
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3939
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4307
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3094
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3876
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3019
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4476
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2199
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4605
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4247
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4515
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4078
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2311
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4008
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 3653
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2870
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2236
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4396
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4473
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4659
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4267
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2423
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2534
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 4645
Conjugate gradient relaxation of random finite cluster of Si atoms v003 view 2087


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 C v004 view 17545
Cohesive energy versus lattice constant curve for bcc Fe v004 view 18311
Cohesive energy versus lattice constant curve for bcc Mn v004 view 18251
Cohesive energy versus lattice constant curve for bcc Si v004 view 18112
Cohesive energy versus lattice constant curve for diamond C v004 view 18251
Cohesive energy versus lattice constant curve for diamond Fe v004 view 23817
Cohesive energy versus lattice constant curve for diamond Mn v004 view 18569
Cohesive energy versus lattice constant curve for diamond Si v004 view 23853
Cohesive energy versus lattice constant curve for fcc C v004 view 25651
Cohesive energy versus lattice constant curve for fcc Fe v004 view 25606
Cohesive energy versus lattice constant curve for fcc Mn v004 view 23927
Cohesive energy versus lattice constant curve for fcc Si v004 view 18380
Cohesive energy versus lattice constant curve for sc C v004 view 23485
Cohesive energy versus lattice constant curve for sc Fe v004 view 26799
Cohesive energy versus lattice constant curve for sc Mn v004 view 25551
Cohesive energy versus lattice constant curve for sc Si v004 view 23559


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 C at zero temperature v006 view 72168
Elastic constants for bcc Fe at zero temperature v006 view 80396
Elastic constants for bcc Si at zero temperature v006 view 43832
Elastic constants for diamond C at zero temperature v001 view 377918
Elastic constants for diamond Fe at zero temperature v001 view 220871
Elastic constants for diamond Si at zero temperature v001 view 348826
Elastic constants for fcc C at zero temperature v006 view 61108
Elastic constants for fcc Fe at zero temperature v006 view 68767
Elastic constants for sc Fe at zero temperature v006 view 77718
Elastic constants for sc Si at zero temperature v006 view 57478


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A11B5_cP16_221_cg_abd v000 view 92615
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_aP28_2_4i_10i v000 view 596473
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A2B5_mC28_15_f_e2f v000 view 991159
Equilibrium crystal structure and energy for CMn in AFLOW crystal prototype A2B5_mC28_15_f_e2f v000 view 269598
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_cP12_205_c_a v000 view 340053
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A2B_hP6_164_abd_d v000 view 81277
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype A2B_tP6_131_i_e v000 view 82015
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A3B7_hP20_186_c_b2c v000 view 155560
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A3B_cF16_225_ac_b v000 view 155247
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype A3B_cF16_225_ac_b v000 view 175139
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype A4B7_tP44_116_ach2i_e3j v000 view 1226444
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_hP16_193_dg_g v000 view 130651
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype A5B3_hP16_193_dg_g v000 view 162050
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype A6B23_cF116_225_e_acfh v000 view 2179020
Equilibrium crystal structure and energy for CMn in AFLOW crystal prototype A6B23_cF116_225_e_acfh v000 view 2627368
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF136_227_aeg v000 view 3972120
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF16_227_c v000 view 833163
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF240_202_h2i v000 view 12036952
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cF4_225_a v000 view 128100
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cF4_225_a v000 view 88271
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF4_225_a v000 view 87314
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cF8_227_a v000 view 127805
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cF8_227_a v000 view 124492
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI12_229_d v000 view 260469
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_206_c v000 view 106161
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI16_206_c v000 view 99829
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI16_229_f v000 view 131633
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_cI2_229_a v000 view 62872
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cI58_217_ac2g v000 view 1065068
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cI82_217_acgh v000 view 535516
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cI8_214_a v000 view 106087
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP1_221_a v000 view 59927
Equilibrium crystal structure and energy for Mn in AFLOW crystal prototype A_cP20_213_cd v000 view 196051
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_cP20_221_gj v000 view 137195
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_cP46_223_cik v000 view 282261
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_bc2f v000 view 134946
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP16_194_e3f v000 view 121610
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP1_191_a v000 view 61397
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP2_191_c v000 view 114480
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_hP2_194_c v000 view 79437
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP2_194_c v000 view 77375
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP40_191_hjmno v000 view 221318
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_bc v000 view 84263
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP4_194_f v000 view 79952
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP4_194_f v000 view 80835
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP58_164_2d3i3j v000 view 277384
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hP68_194_ef2h2kl v000 view 406164
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR10_166_5c v000 view 94308
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR14_166_7c v000 view 124051
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR4_166_2c v000 view 156370
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR60_166_2h4i v000 view 3532238
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_mC16_12_4i v000 view 104099
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC16_12_4i v000 view 102848
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_mn v000 view 443269
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_65_gh v000 view 97431
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oC92_63_ce2f2g3h v000 view 421720
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_oF16_69_gh v000 view 195419
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oI120_71_lmn6o v000 view 4811689
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oP16_62_4c v000 view 87167
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI4_141_a v000 view 77228
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_tI8_139_h v000 view 69939
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tI8_139_h v000 view 73491
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_tP106_137_a5g4h v000 view 716052
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP28_136_f2ij v000 view 302727
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_hP3_191_a_c v000 view 63863
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP12_62_c_2c v000 view 173110
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB2_oP6_58_a_g v000 view 114856
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype AB2_tP3_123_a_h v000 view 64977
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_hP8_182_c_g v000 view 71044
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_oP16_62_c_cd v000 view 274384
Equilibrium crystal structure and energy for CMn in AFLOW crystal prototype AB3_oP16_62_c_cd v000 view 298678
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB3_tI32_82_g_3g v000 view 466386
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_cP5_215_a_e v000 view 72295
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_mP10_11_e_4e v000 view 128689
Equilibrium crystal structure and energy for CFe in AFLOW crystal prototype AB4_tI10_87_a_h v000 view 89882
Equilibrium crystal structure and energy for CMn in AFLOW crystal prototype AB6_cF112_227_c_def v000 view 1927992
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_216_a_c v000 view 171350
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_cF8_225_a_b v000 view 264813
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype AB_cP8_198_a_a v000 view 160198
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype AB_cP8_198_a_a v000 view 135932
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP10_156_2a2bc_2a2bc v000 view 95243
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP12_186_a2b_a2b v000 view 105351
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP16_186_a3b_a3b v000 view 91510
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP20_156_4a3b3c_4a3b3c v000 view 142118
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP32_186_3a5b_3a5b v000 view 186922
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP36_156_8a5b5c_8a5b5c v000 view 352716
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP38_156_7a6b6c_7a6b6c v000 view 531077
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP42_156_7a7b7c_7a7b7c v000 view 390998
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP4_186_b_b v000 view 55952
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP8_186_ab_ab v000 view 63976
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR10_160_5a_5a v000 view 151953
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR14_160_7a_7a v000 view 141793
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR16_160_8a_8a v000 view 140026
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR18_160_9a_9a v000 view 172346
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hR22_160_11a_11a v000 view 267242


Relaxed energy as a function of tilt angle for a symmetric tilt grain boundary within a cubic crystal v003

Creators:
Contributor: brunnels
Publication Year: 2022
DOI: https://doi.org/10.25950/2c59c9d6

Computes grain boundary energy for a range of tilt angles given a crystal structure, tilt axis, and material.
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)
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in bcc Fe v001 view 32939024
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in bcc Fe v001 view 150373101
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in bcc Fe v001 view 86130747
Relaxed energy as a function of tilt angle for a 112 symmetric tilt grain boundary in bcc Fe v001 view 314298451
Relaxed energy as a function of tilt angle for a 100 symmetric tilt grain boundary in fcc Fe v001 view 114144009
Relaxed energy as a function of tilt angle for a 110 symmetric tilt grain boundary in fcc Fe v001 view 1028481816
Relaxed energy as a function of tilt angle for a 111 symmetric tilt grain boundary in fcc Fe v001 view 555347545


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Cohesive energy and equilibrium lattice constant of graphene v002 view 1830


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium zero-temperature lattice constant for bcc C v007 view 54355
Equilibrium zero-temperature lattice constant for bcc Fe v007 view 84682
Equilibrium zero-temperature lattice constant for bcc Mn v007 view 41521
Equilibrium zero-temperature lattice constant for bcc Si v007 view 53917
Equilibrium zero-temperature lattice constant for diamond C v007 view 41521
Equilibrium zero-temperature lattice constant for diamond Fe v007 view 49087
Equilibrium zero-temperature lattice constant for diamond Mn v007 view 53708
Equilibrium zero-temperature lattice constant for diamond Si v007 view 55787
Equilibrium zero-temperature lattice constant for fcc C v007 view 52485
Equilibrium zero-temperature lattice constant for fcc Fe v007 view 48193
Equilibrium zero-temperature lattice constant for fcc Mn v007 view 56245
Equilibrium zero-temperature lattice constant for fcc Si v007 view 55817
Equilibrium zero-temperature lattice constant for sc C v007 view 54693
Equilibrium zero-temperature lattice constant for sc Fe v007 view 44354
Equilibrium zero-temperature lattice constant for sc Mn v007 view 84794
Equilibrium zero-temperature lattice constant for sc Si v007 view 49233


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

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

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

Measured in Millions of Whetstone Instructions (MWI)
Equilibrium lattice constants for hcp C v005 view 1241778
Equilibrium lattice constants for hcp Fe v005 view 1035901
Equilibrium lattice constants for hcp Mn v005 view 1345072
Equilibrium lattice constants for hcp Si v005 view 1241877


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 bcc Fe at 293.15 K under a pressure of 0 MPa v001 view 573599867
Linear thermal expansion coefficient of diamond C at 293.15 K under a pressure of 0 MPa v001 view 600639473


High-symmetry surface energies in cubic lattices and broken bond model v004

Creators: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2019
DOI: https://doi.org/10.25950/6c43a4e6

Calculates the surface energy of several high symmetry surfaces and produces a broken-bond model fit. In latex form, the fit equations are given by:

E_{FCC} (\vec{n}) = p_1 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (2 ( |x+ 2y + z| + |x+2y-z| + |x-2y + z| + |x-2y-z| + |2x+y+z| + |2x+y-z| +|2x-y+z| +|2x-y-z| +|x+y+2z| +|x+y-2z| +|x-y+2z| +|x-y-2z| ) + c

E_{BCC} (\vec{n}) = p_1 (6 \left( | x+y+z| + |x+y-z| + |-x+y-z| + |x-y+z| \right)) + p_2 (8 \left( |x| + |y| + |z|\right)) + p_3 (4 \left( |x+y| + |x-y| + |x+z| + |x-z| + |z+y| +|z-y|\right)) +c.

In Python, these two fits take the following form:

def BrokenBondFCC(params, index):

import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*(abs(x+2*y+z) + abs(x+2*y-z) +abs(x-2*y+z) +abs(x-2*y-z) + abs(2*x+y+z) +abs(2*x+y-z) +abs(2*x-y+z) +abs(2*x-y-z) + abs(x+y+2*z) +abs(x+y-2*z) +abs(x-y+2*z) +abs(x-y-2*z))+params[3]

def BrokenBondBCC(params, x, y, z):


import numpy
x, y, z = index
x = x / numpy.sqrt(x**2.+y**2.+z**2.)
y = y / numpy.sqrt(x**2.+y**2.+z**2.)
z = z / numpy.sqrt(x**2.+y**2.+z**2.)

return params[0]*6*(abs(x+y+z) + abs(x-y-z) + abs(x-y+z) + abs(x+y-z)) + params[1]*8*(abs(x) + abs(y) + abs(z)) + params[2]*4* (abs(x+y) + abs(x-y) + abs(x+z) + abs(x-z) + abs(z+y) + abs(z-y)) + params[3]
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)
Broken-bond fit of high-symmetry surface energies in bcc Fe v004 view 498016


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 2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2758
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4696
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4100
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4147
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4436
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4157
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4118
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2870
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3978
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4068
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4473
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4157
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4346
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2572
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4237
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4174
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4665
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4247
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3879
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4138
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4237
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4635
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2348
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4317
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4307
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4197
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2721
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3243
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4098
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4098
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3094
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4247
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4361
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3653
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4496
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2348
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4212
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3056
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2087
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4277
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4128
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 3949
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4396
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4088
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4138
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 2534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4237
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4446
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed bcc structure v003 view 4297
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4257
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2870
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2758
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4426
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4217
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2646
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4366
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2758
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4197
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4098
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4207
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2721
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4147
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4048
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4237
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2572
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4486
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3168
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3392
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2311
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4247
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2609
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3094
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4217
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3019
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4257
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2162
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4784
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4108
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2795
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4088
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3094
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2087
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4297
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4416
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4466
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4297
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4605
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4212
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4808
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4714
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2572
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4575
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4078
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4048
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4227
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4297
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2758
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3929
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4138
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4356
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4068
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4506
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4804
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2423
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4396
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2572
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4406
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2684
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4118
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4078
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4277
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2982
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4078
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4473
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2609
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4088
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2125
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 3899
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4008
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed diamond structure v003 view 4212
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2907
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4227
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4696
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4622
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2609
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4088
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4525
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2274
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2497
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2460
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2944
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4018
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4038
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2236
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2758
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4336
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 2050
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed random structure v003 view 4685
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2572
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4376
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4247
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4167
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4177
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4247
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4147
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2534
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2199
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4197
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2572
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4137
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4028
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4696
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2833
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4257
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2385
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 2348
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4174
Potential energy and atomic forces of periodic, non-orthogonal cell of Si atoms in a perturbed sh structure v003 view 4207


ElasticConstantsCubic__TD_011862047401_006

ElasticConstantsHexagonal__TD_612503193866_004

EquilibriumCrystalStructure__TD_457028483760_000
Test Error Categories Link to Error page
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_cI64_230_ac_d v000 other view
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype A5B3_oC32_63_ceg_cg v000 other view
Equilibrium crystal structure and energy for MnSi in AFLOW crystal prototype A5B3_oC32_63_ceg_cg v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP12_194_e2f v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hP8_194_ef v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_hR2_166_c v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_hR8_148_cf v000 other view
Equilibrium crystal structure and energy for Si in AFLOW crystal prototype A_mC164_15_e20f v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC16_65_pq v000 other view
Equilibrium crystal structure and energy for C in AFLOW crystal prototype A_oC8_67_m v000 other view
Equilibrium crystal structure and energy for Fe in AFLOW crystal prototype A_tP1_123_a v000 other view
Equilibrium crystal structure and energy for FeSi in AFLOW crystal prototype AB2_oC48_64_df_2g v000 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP28_156_5a5b4c_5a5b4c v000 other view
Equilibrium crystal structure and energy for CSi in AFLOW crystal prototype AB_hP54_156_9a9b9c_9a9b9c v000 other view

GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003

No Driver
Verification Check Error Categories Link to Error page
MemoryLeak__VC_561022993723_004 other view
PeriodicitySupport__VC_895061507745_004 other view




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