Jump to: Tests | Visualizers | Files | Wiki

EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001

Title
A single sentence description.
EMT potential for Al, Ni, Cu, Pd, Ag, Pt and 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.

Note on the cutoff: EMT uses a global cutoff, and this cutoff depends on the largest atom in the simulation. In OpenKIM the model does not reliably have access to all the species in a parallel simulation, so the cutoff is always set to the cutoff associated with the largest supported atom (in this case Silver).

For single-element simulations, please use the single-element parametrizations, as they use a cutoff more appropriate for the element in question (and are marginally faster).

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).


HISTORY:
* This model was previously available as MO_118428466217_002. After the change to KIM API v2 the cutoff is handled in a marginally different way, and a new KIM model ID was assigned.
Species
The supported atomic species.
Ag, Al, Au, Cu, Ni, Pd, Pt
Content Origin https://gitlab.com/asap/asap
Contributor schiotz
Maintainer schiotz
Author Jakob Schiøtz
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_115316750986_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_AlAgAuCuNiPdPt__MO_115316750986_001
DOI 10.25950/485ab326
https://doi.org/10.25950/485ab326
https://search.datacite.org/works/10.25950/485ab326
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
DriverEMT_Asap__MD_128315414717_004
KIM API Version2.0
Previous Version EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_000

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
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

Visualizers (in-page)


BCC Lattice Constant

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

Species: Ag
Species: Al
Species: Au
Species: Cu
Species: Ni
Species: Pd

Click on any thumbnail to get a full size image.



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: Ag
Species: Al
Species: Au
Species: Cu
Species: Ni
Species: Pd

Click on any thumbnail to get a full size image.



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: Ag
Species: Au
Species: Cu
Species: Ni
Species: Pd
Species: Pt

Click on any thumbnail to get a full size image.



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: Ag
Species: Al
Species: Au
Species: Cu
Species: Ni
Species: Pd

Click on any thumbnail to get a full size image.



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: Ag
Species: Al
Species: Au
Species: Cu
Species: Ni
Species: Pd

Click on any thumbnail to get a full size image.



Cubic Crystal Basic Properties Table

Species: Ag

Species: Al

Species: Au

Species: Cu

Species: Ni

Species: Pd



Tests

CohesiveEnergyVsLatticeConstant__TD_554653289799_002
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 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_Ag__TE_776768886429_002 view 548
CohesiveEnergyVsLatticeConstant_bcc_Al__TE_320860761056_002 view 484
CohesiveEnergyVsLatticeConstant_bcc_Au__TE_048019432807_002 view 355
CohesiveEnergyVsLatticeConstant_bcc_Cu__TE_864632638496_002 view 387
CohesiveEnergyVsLatticeConstant_bcc_Ni__TE_445944378547_002 view 387
CohesiveEnergyVsLatticeConstant_bcc_Pd__TE_841872680848_002 view 451
CohesiveEnergyVsLatticeConstant_bcc_Pt__TE_852024024775_002 view 419
CohesiveEnergyVsLatticeConstant_diamond_Ag__TE_267703329770_002 view 419
CohesiveEnergyVsLatticeConstant_diamond_Au__TE_464393613038_002 view 419
CohesiveEnergyVsLatticeConstant_diamond_Cu__TE_596332570306_002 view 258
CohesiveEnergyVsLatticeConstant_diamond_Ni__TE_406251948779_002 view 322
CohesiveEnergyVsLatticeConstant_diamond_Pd__TE_609472286246_002 view 451
CohesiveEnergyVsLatticeConstant_diamond_Pt__TE_607297691797_002 view 451
CohesiveEnergyVsLatticeConstant_fcc_Ag__TE_295388173914_002 view 322
CohesiveEnergyVsLatticeConstant_fcc_Al__TE_380539271142_002 view 451
CohesiveEnergyVsLatticeConstant_fcc_Au__TE_639842329907_002 view 355
CohesiveEnergyVsLatticeConstant_fcc_Cu__TE_311348891940_002 view 387
CohesiveEnergyVsLatticeConstant_fcc_Ni__TE_887529368698_002 view 322
CohesiveEnergyVsLatticeConstant_fcc_Pd__TE_097731785709_002 view 484
CohesiveEnergyVsLatticeConstant_fcc_Pt__TE_164136256057_002 view 451
CohesiveEnergyVsLatticeConstant_sc_Ag__TE_229146981356_002 view 258
CohesiveEnergyVsLatticeConstant_sc_Al__TE_549565909158_002 view 419
CohesiveEnergyVsLatticeConstant_sc_Au__TE_217023185784_002 view 484
CohesiveEnergyVsLatticeConstant_sc_Cu__TE_767437873249_002 view 322
CohesiveEnergyVsLatticeConstant_sc_Ni__TE_883842739285_002 view 419
CohesiveEnergyVsLatticeConstant_sc_Pd__TE_918679724738_002 view 387
CohesiveEnergyVsLatticeConstant_sc_Pt__TE_157772593014_002 view 387
ElasticConstantsCubic__TD_011862047401_004
Computes the cubic elastic constants for some common crystal types (fcc, bcc, sc) 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 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_Ag__TE_800990874257_004 view 1451
ElasticConstantsCubic_bcc_Al__TE_143620255826_004 view 1999
ElasticConstantsCubic_bcc_Au__TE_331337049300_004 view 1612
ElasticConstantsCubic_bcc_Cu__TE_091603841600_004 view 1451
ElasticConstantsCubic_bcc_Ni__TE_899101060802_004 view 1612
ElasticConstantsCubic_bcc_Pd__TE_140814555761_004 view 2515
ElasticConstantsCubic_bcc_Pt__TE_044796406471_004 view 1419
ElasticConstantsCubic_fcc_Ag__TE_058380161986_004 view 1838
ElasticConstantsCubic_fcc_Al__TE_944469580177_004 view 1612
ElasticConstantsCubic_fcc_Au__TE_955259038482_004 view 2515
ElasticConstantsCubic_fcc_Cu__TE_188557531340_004 view 1354
ElasticConstantsCubic_fcc_Ni__TE_077792808740_004 view 1838
ElasticConstantsCubic_fcc_Pd__TE_072068804815_004 view 1451
ElasticConstantsCubic_fcc_Pt__TE_304169980530_004 view 2193
ElasticConstantsCubic_sc_Ag__TE_042440763055_004 view 1290
ElasticConstantsCubic_sc_Al__TE_566227372929_004 view 1064
ElasticConstantsCubic_sc_Au__TE_292034176243_004 view 1806
ElasticConstantsCubic_sc_Cu__TE_319353354686_004 view 1709
ElasticConstantsCubic_sc_Ni__TE_667647618175_004 view 1806
ElasticConstantsCubic_sc_Pd__TE_671746005240_004 view 1644
ElasticConstantsCubic_sc_Pt__TE_076340850633_004 view 1386
ElasticConstantsHexagonal__TD_612503193866_003
Computes the elastic constants for hcp crystals by calculating the hessian of the energy density with respect to strain. An estimate of the error associated with the numerical differentiation performed is reported.
Test Test Results Link to Test Results page Benchmark time
Usertime 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_Ag__TE_568716778280_003 view 2451
ElasticConstantsHexagonal_hcp_Al__TE_064090254718_003 view 1806
ElasticConstantsHexagonal_hcp_Au__TE_173297003682_003 view 2515
ElasticConstantsHexagonal_hcp_Cu__TE_198002759922_003 view 1193
ElasticConstantsHexagonal_hcp_Ni__TE_097694939436_003 view 1870
ElasticConstantsHexagonal_hcp_Pd__TE_339673259993_003 view 1580
ElasticConstantsHexagonal_hcp_Pt__TE_328579240125_003 view 1548
LatticeConstantCubicEnergy__TD_475411767977_005
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 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_Ag__TE_162589006162_005 view 742
LatticeConstantCubicEnergy_bcc_Al__TE_201065028814_005 view 516
LatticeConstantCubicEnergy_bcc_Au__TE_725597583582_005 view 1064
LatticeConstantCubicEnergy_bcc_Cu__TE_873531926707_005 view 1064
LatticeConstantCubicEnergy_bcc_Ni__TE_942132986685_005 view 709
LatticeConstantCubicEnergy_bcc_Pd__TE_749274401775_005 view 580
LatticeConstantCubicEnergy_bcc_Pt__TE_456905666653_005 view 1032
LatticeConstantCubicEnergy_diamond_Ag__TE_188192567838_005 view 709
LatticeConstantCubicEnergy_diamond_Au__TE_871491775328_005 view 967
LatticeConstantCubicEnergy_diamond_Cu__TE_939141232476_005 view 580
LatticeConstantCubicEnergy_diamond_Ni__TE_387234303809_005 view 774
LatticeConstantCubicEnergy_diamond_Pd__TE_433456892179_005 view 1161
LatticeConstantCubicEnergy_diamond_Pt__TE_136530762051_005 view 709
LatticeConstantCubicEnergy_fcc_Ag__TE_772075082810_005 view 580
LatticeConstantCubicEnergy_fcc_Al__TE_156715955670_005 view 806
LatticeConstantCubicEnergy_fcc_Au__TE_622115706816_005 view 1032
LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_005 view 806
LatticeConstantCubicEnergy_fcc_Ni__TE_155729527943_005 view 1225
LatticeConstantCubicEnergy_fcc_Pd__TE_672364050449_005 view 774
LatticeConstantCubicEnergy_fcc_Pt__TE_202249747456_005 view 871
LatticeConstantCubicEnergy_sc_Ag__TE_222254896070_005 view 451
LatticeConstantCubicEnergy_sc_Al__TE_272202056996_005 view 484
LatticeConstantCubicEnergy_sc_Au__TE_267331964638_005 view 774
LatticeConstantCubicEnergy_sc_Cu__TE_904717264736_005 view 451
LatticeConstantCubicEnergy_sc_Ni__TE_557502038638_005 view 742
LatticeConstantCubicEnergy_sc_Pd__TE_259881166173_005 view 516
LatticeConstantCubicEnergy_sc_Pt__TE_671050090410_005 view 1129
LatticeConstantHexagonalEnergy__TD_942334626465_004
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 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_Ag__TE_760885515687_004 view 5353
LatticeConstantHexagonalEnergy_hcp_Al__TE_248740869817_004 view 7835
LatticeConstantHexagonalEnergy_hcp_Au__TE_582408679046_004 view 6417
LatticeConstantHexagonalEnergy_hcp_Cu__TE_344176839725_004 view 7642
LatticeConstantHexagonalEnergy_hcp_Ni__TE_708857439901_004 view 7384
LatticeConstantHexagonalEnergy_hcp_Pd__TE_814033190670_004 view 6675
LatticeConstantHexagonalEnergy_hcp_Pt__TE_646115617497_004 view 6965
PhononDispersionCurve__TD_530195868545_003
Calculates the phonon dispersion relations for fcc lattices and records the results as curves.
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_Ag__TE_916421991486_003 view 75000
PhononDispersionCurve_fcc_Al__TE_363050395011_003 view 74709
PhononDispersionCurve_fcc_Au__TE_171727129373_003 view 71775
PhononDispersionCurve_fcc_Cu__TE_575177044018_003 view 72033
PhononDispersionCurve_fcc_Ni__TE_948896757313_003 view 72807
PhononDispersionCurve_fcc_Pd__TE_116936649983_003 view 73452
PhononDispersionCurve_fcc_Pt__TE_751500878459_003 view 71840
SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003
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 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_Ag__TE_069649486058_003 view 27149
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Al__TE_761372278666_003 view 24796
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Au__TE_440844375214_003 view 30084
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Cu__TE_689904280697_003 view 31535
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Ni__TE_692192937218_003 view 39209
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pd__TE_297899487595_003 view 29503
SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pt__TE_658176966451_003 view 33115


Errors

ElasticConstantsFirstStrainGradient__TD_361847723785_000

Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_Cubic_Crystal__TD_410381120771_000

LatticeConstantCubicEnergy__TD_475411767977_005
Test Error Categories Link to Error page
LatticeConstantCubicEnergy_diamond_Al__TE_586085652256_005 other view

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

LinearThermalExpansionCoeffCubic__TD_522633393614_000

StackingFaultFccCrystal__TD_228501831190_001

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000

VacancyFormationMigration__TD_554849987965_000

binary_alloy_elastic_constant__TD_601231739727_000
Test Error Categories Link to Error page
binary_alloy_elastic_constant_L12_AlNi3__TE_292837747871_000 mismatch view




Download Dependency

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

Wiki

Wiki is ready to accept new content.

Login to edit Wiki content