Title
A single sentence description.
|
EMT potential for Au developed by Jacobsen, Stoltze, and Norskov (1996) v000 |
---|---|
Description
A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.
|
Effective Medium Theory (EMT) model based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). Effective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms. The functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory; see Ref 4. This model implements the "official" parametrization as published in Ref. 1. This parametrization is appropriate for single-element simulations of gold (Au). For alloy simulations, please use the alloy parametrization EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt which uses a slightly larger cutoff to accomodate for all the elements, at the price of changing the properties of the individual elements marginally. These files are based on Asap version 3.11.5. REFERENCES: [1] Jacobsen, K. W., Stoltze, P., & Nørskov, J.: "A semi-empirical effective medium theory for metals and alloys". Surf. Sci. 366, 394–402 (1996). [2] Jacobsen, K. W., Nørskov, J., & Puska, M.: "Interatomic interactions in the effective-medium theory". Phys. Rev. B 35, 7423–7442 (1987). [3] Jacobsen, K. W.: "Bonding in Metallic Systems: An Effective-Medium Approach". Comments Cond. Mat. Phys. 14, 129-161 (1988). [4] Chetty, N., Stokbro, K., Jacobsen, K. W., & Nørskov, J.: "Ab initio potential for solids". Phys. Rev. B 46, 3798–3809 (1992). KNOWN ISSUES / BUGS: * On-the-fly modifications of the parameters is not supported, and should be implemented in the future. |
Species
The supported atomic species.
| Au |
Content Origin | https://gitlab.com/asap/asap |
Contributor |
schiotz |
Maintainer |
schiotz |
Author | |
Publication Year | 2019 |
Source Citations
A citation to primary published work(s) that describe this KIM Item.
| Jacobsen KW, Stoltze P, Nørskov JK (1996) A semi-empirical effective medium theory for metals and alloys. Surface Science 366(2):394–402. doi:10.1016/0039-6028(96)00816-3 |
Item Citation | Click here to download a citation in BibTeX format. |
Short KIM ID
The unique KIM identifier code.
| MO_017524376569_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.
| EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001 |
DOI |
10.25950/77643e82 https://doi.org/10.25950/77643e82 https://search.datacite.org/works/10.25950/77643e82 |
KIM Item Type
Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).
| Parameterized Model using Model Driver EMT_Asap__MD_128315414717_004 |
Driver | EMT_Asap__MD_128315414717_004 |
KIM API Version | 2.0 |
Previous Version | EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_000 |
Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
---|---|---|---|---|---|
P | vc-species-supported-as-stated | mandatory | The model supports all species it claims to support; see full description. |
Results | Files |
P | vc-periodicity-support | mandatory | Periodic boundary conditions are handled correctly; see full description. |
Results | Files |
P | vc-permutation-symmetry | mandatory | Total energy and forces are unchanged when swapping atoms of the same species; see full description. |
Results | Files |
A | vc-forces-numerical-derivative | consistency | Forces computed by the model agree with numerical derivatives of the energy; see full description. |
Results | Files |
F | vc-dimer-continuity-c1 | informational | The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description. |
Results | Files |
P | vc-objectivity | informational | Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description. |
Results | Files |
P | vc-inversion-symmetry | informational | Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description. |
Results | Files |
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 |
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.
Click on any thumbnail to get a full size image.
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.
Click on any thumbnail to get a full size image.
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.
Click on any thumbnail to get a full size image.
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.
Click on any thumbnail to get a full size image.
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.
Click on any thumbnail to get a full size image.
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
CohesiveEnergyVsLatticeConstant_bcc_Au__TE_048019432807_002 | view | 516 | |
CohesiveEnergyVsLatticeConstant_diamond_Au__TE_464393613038_002 | view | 355 | |
CohesiveEnergyVsLatticeConstant_fcc_Au__TE_639842329907_002 | view | 484 | |
CohesiveEnergyVsLatticeConstant_sc_Au__TE_217023185784_002 | view | 290 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
ElasticConstantsCubic_bcc_Au__TE_331337049300_004 | view | 2128 | |
ElasticConstantsCubic_fcc_Au__TE_955259038482_004 | view | 1806 | |
ElasticConstantsCubic_sc_Au__TE_292034176243_004 | view | 2257 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
ElasticConstantsHexagonal_hcp_Au__TE_173297003682_003 | view | 1258 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
LatticeConstantCubicEnergy_bcc_Au__TE_725597583582_005 | view | 903 | |
LatticeConstantCubicEnergy_diamond_Au__TE_871491775328_005 | view | 742 | |
LatticeConstantCubicEnergy_fcc_Au__TE_622115706816_005 | view | 1129 | |
LatticeConstantCubicEnergy_sc_Au__TE_267331964638_005 | view | 967 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
LatticeConstantHexagonalEnergy_hcp_Au__TE_582408679046_004 | view | 5546 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
PhononDispersionCurve_fcc_Au__TE_171727129373_003 | view | 71388 |
Test | Test Results | Link to Test Results page | Benchmark time
Usertime muliplied 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) |
---|---|---|---|
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Au__TE_440844375214_003 | view | 28471 |
Test | Error Categories | Link to Error page |
---|---|---|
LinearThermalExpansionCoeff_fcc_Au__TE_173429922932_000 | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
StackingFaultFccCrystal_Au_0bar__TE_843792000528_001 | other | view |
Test | Error Categories | Link to Error page |
---|---|---|
VacancyFormationEnergyRelaxationVolume_fcc_Au__TE_498189415365_000 | mismatch | view |
Test | Error Categories | Link to Error page |
---|---|---|
VacancyFormationMigration_fcc_Au__TE_591056455495_000 | mismatch | view |
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001.txz | Tar+XZ | Linux and OS X archive |
EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Au__MO_017524376569_001.zip | Zip | Windows archive |
Metadata snapshot archives: https://s3.openkim.org/archives/models/MO_017524376569_001 |
This Model requires a Model Driver. Archives for the Model Driver EMT_Asap__MD_128315414717_004 appear below.
EMT_Asap__MD_128315414717_004.txz | Tar+XZ | Linux and OS X archive |
EMT_Asap__MD_128315414717_004.zip | Zip | Windows archive |