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EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002

Interatomic potential for Aluminum (Al), Copper (Cu), Gold (Au), Lead (Pb), Nickel (Ni), Platinum (Pt), Silver (Ag).
Use this Potential

Title
A single sentence description.
Standard Effective Medium Theory potential for face-centered cubic metals as implemented in ASE/Asap.
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). This model uses the asap_emt_driver
model driver.

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.

These files are based on Asap version 3.8.1 (SVN revision 1738).


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).


CHANGES:

Changes in 002:

* Bug fix: version 001 would crash with most tests/simulators due to an internal
consistency test failing.



* Bug fix: version 001 reported a slightly too short cutoff, leading to small
inaccuracies (probably only for Au).



* Bug fix: Memory leaks removed.



* Enhancement: version 002 now supports ghost atoms (parallel simulations, many
other tests).



* Enhancement: version 002 now supports all neighbor list types, although the
half lists give the best performance.


KNOWN ISSUES / BUGS:

* On-the-fly modifications of the parameters is not supported. It should be
implemented.

* More testing is needed.
Species
The supported atomic species.
Ag, Al, Au, Cu, Ni, Pb, Pt
Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
None
Contributor schiotz
Maintainer schiotz
Author Jakob Schiøtz
Publication Year 2015
Item Citation

This Model originally published in [1] is archived in OpenKIM [2-5].

[1] Jacobsen KW, Stoltze P, Nørskov JK. A semi-empirical effective medium theory for metals and alloys. Surface Science. 1996;366(2):394–402. doi:10.1016/0039-6028(96)00816-3

[2] Schiøtz J. Standard Effective Medium Theory potential for face-centered cubic metals as implemented in ASE/Asap. OpenKIM; 2015.

[3] Schiøtz J. Effective Medium Theory as implemented in the ASE/Asap code. OpenKIM; 2015.

[4] Tadmor EB, Elliott RS, Sethna JP, Miller RE, Becker CA. The potential of atomistic simulations and the Knowledgebase of Interatomic Models. JOM. 2011;63(7):17. doi:10.1007/s11837-011-0102-6

[5] Elliott RS, Tadmor EB. Knowledgebase of Interatomic Models (KIM) Application Programming Interface (API). OpenKIM; 2011. doi:10.25950/ff8f563a

Click here to download the above citation in BibTeX format.
Funding Not available
Short KIM ID
The unique KIM identifier code.
MO_118428466217_002
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_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_002
Citable Link https://openkim.org/cite/MO_118428466217_002
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 EMT_Asap__MD_128315414717_002
DriverEMT_Asap__MD_128315414717_002
KIM API Version1.6
Potential Type eam
Forked By EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_000
Previous Version EMT_Asap_Standard_Jacobsen_Stoltze_Norskov_AlAgAuCuNiPdPt__MO_118428466217_001

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade Name Category Brief Description Full Results Aux File(s)
P vc-species-supported-as-stated mandatory
The model supports all species it claims to support; see full description.
Results Files
P vc-periodicity-support mandatory
Periodic boundary conditions are handled correctly; see full description.
Results Files
P vc-permutation-symmetry mandatory
Total energy and forces are unchanged when swapping atoms of the same species; see full description.
Results Files
A vc-forces-numerical-derivative consistency
Forces computed by the model agree with numerical derivatives of the energy; see full description.
Results Files
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
F vc-memory-leak informational
The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.
Results Files
P vc-thread-safe mandatory
The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.
Results Files

Visualizers (in-page)


BCC Lattice Constant

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

(No matching species)

Cohesive Energy Graph

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

(No matching species)

Diamond Lattice Constant

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

(No matching species)

FCC Elastic Constants

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

(No matching species)

FCC Lattice Constant

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

(No matching species)

FCC Stacking Fault Energies

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

(No matching species)

FCC Surface Energies

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

(No matching species)

SC Lattice Constant

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

(No matching species)

Cubic Crystal Basic Properties Table

Species: Ag

Species: Al

Species: Au

Species: Cu

Species: Ni

Species: Pb

Species: Pt



Tests



Cohesive energy versus lattice constant curve for monoatomic cubic lattice

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

This Test Driver uses LAMMPS to compute the cohesive energy of a given monoatomic cubic
lattice (fcc, bcc, sc, or diamond) at a variety of lattice spacings. The lattice spacings
range from a_min (=a_min_frac*a_0) to a_max (=a_max_frac*a_0) where a_0, a_min_frac, and
a_max_frac are read from stdin (a_0 is typically approximately equal to the equilibrium lattice
constant). The precise scaling and number of lattice spacings sampled between a_min and a_0
(a_0 and a_max) is specified by two additional parameters passed from stdin: N_lower and
samplespacing_lower (N_upper and samplespacing_upper). Please see README.txt for further details.
Test Test Results Link to Test Results page Benchmark time
Usertime 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)
Cohesive energy versus lattice constant curve for bcc Silver view 18982
Cohesive energy versus lattice constant curve for bcc Aluminum view 4153
Cohesive energy versus lattice constant curve for bcc Gold view 4133
Cohesive energy versus lattice constant curve for bcc Copper view 4339
Cohesive energy versus lattice constant curve for bcc Nickel view 24440
Cohesive energy versus lattice constant curve for bcc Palladium view 2691
Cohesive energy versus lattice constant curve for bcc Platinum view 27983
Cohesive energy versus lattice constant curve for diamond Silver view 4187
Cohesive energy versus lattice constant curve for diamond Gold view 4289
Cohesive energy versus lattice constant curve for diamond Copper view 4187
Cohesive energy versus lattice constant curve for diamond Nickel view 4153
Cohesive energy versus lattice constant curve for diamond Palladium view 3001
Cohesive energy versus lattice constant curve for diamond Platinum view 4323
Cohesive energy versus lattice constant curve for fcc Silver view 25328
Cohesive energy versus lattice constant curve for fcc Aluminum view 4408
Cohesive energy versus lattice constant curve for fcc Gold view 4460
Cohesive energy versus lattice constant curve for fcc Copper view 26519
Cohesive energy versus lattice constant curve for fcc Nickel view 4311
Cohesive energy versus lattice constant curve for fcc Platinum view 4580
Cohesive energy versus lattice constant curve for sc Silver view 4358
Cohesive energy versus lattice constant curve for sc Aluminum view 4698
Cohesive energy versus lattice constant curve for sc Gold view 4255
Cohesive energy versus lattice constant curve for sc Copper view 4221
Cohesive energy versus lattice constant curve for sc Nickel view 4289
Cohesive energy versus lattice constant curve for sc Platinum view 4392


Elastic constants for cubic crystals

Authors: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/

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

This version fixes the number of repeats in the species key.
Test Test Results Link to Test Results page Benchmark time
Usertime 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_Pd view 2001
ElasticConstantsCubic_sc_Pd view 33598


Elastic constants for cubic crystals at zero temperature

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

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

This version fixes the number of repeats in the species key.
Test Test Results Link to Test Results page Benchmark time
Usertime 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)
Elastic constants for bcc Ag at zero temperature view 1859
Elastic constants for bcc Al at zero temperature view 1927
Elastic constants for bcc Au at zero temperature view 1927
Elastic constants for bcc Cu at zero temperature view 1962
Elastic constants for bcc Ni at zero temperature view 1962
Elastic constants for bcc Pt at zero temperature view 1755
Elastic constants for fcc Ag at zero temperature view 1824
Elastic constants for fcc Al at zero temperature view 1962
Elastic constants for fcc Au at zero temperature view 2065
Elastic constants for fcc Cu at zero temperature view 1927
Elastic constants for fcc Ni at zero temperature view 1927
Elastic constants for fcc Pt at zero temperature view 1927
Elastic constants for sc Ag at zero temperature view 1962
Elastic constants for sc Al at zero temperature view 1962
Elastic constants for sc Au at zero temperature view 1859
Elastic constants for sc Cu at zero temperature view 1893
Elastic constants for sc Ni at zero temperature view 1721
Elastic constants for sc Pt at zero temperature view 1824


Classical and first strain gradient elastic constants for simple lattices

Authors: Nikhil Chandra Admal
Contributor: Admal
Publication Year: 2016
DOI: https://doi.org/

The isothermal classical and first strain gradient elastic constants for a crystal at 0 K and zero stress.
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)
Classical and first strain gradient elastic constants for fcc aluminum view 586
Classical and first strain gradient elastic constants for fcc copper view 552


Elastic constants for hexagonal crystals at zero temperature

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

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

This version fixes the number of repeats in the species key and the coordinate of the 2nd atom in the normed basis.
Test Test Results Link to Test Results page Benchmark time
Usertime 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)
Elastic constants for hcp Ag at zero temperature view 1543
Elastic constants for hcp Al at zero temperature view 1256
Elastic constants for hcp Au at zero temperature view 1364
Elastic constants for hcp Cu at zero temperature view 1507
Elastic constants for hcp Ni at zero temperature view 1292
Elastic constants for hcp Pt at zero temperature view 1184


LatticeConstantCubicEnergy

Authors: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/

Calculates lattice constant by minimizing energy function.

This version fixes the format problems in the species key and the unit of temperature and increases the number of repeats for PURE and OPBC neighbor lists.
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_Pd view 862
LatticeConstantCubicEnergy_diamond_Pd view 828
LatticeConstantCubicEnergy_fcc_Pd view 3725
LatticeConstantCubicEnergy_sc_Pd view 3484


Equilibrium lattice constants for bulk cubic structures

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

Equilibrium lattice constant and cohesive energy of a cubic lattice at zero temperature and pressure.
Test Test Results Link to Test Results page Benchmark time
Usertime 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)
Equilibrium zero-temperature lattice constant for bcc Ag view 1377
Equilibrium zero-temperature lattice constant for bcc Al view 1583
Equilibrium zero-temperature lattice constant for bcc Au view 1655
Equilibrium zero-temperature lattice constant for bcc Cu view 1411
Equilibrium zero-temperature lattice constant for bcc Ni view 1511
Equilibrium zero-temperature lattice constant for bcc Pt view 1136
Equilibrium zero-temperature lattice constant for diamond Ag view 1136
Equilibrium zero-temperature lattice constant for diamond Au view 1721
Equilibrium zero-temperature lattice constant for diamond Cu view 1583
Equilibrium zero-temperature lattice constant for diamond Ni view 1686
Equilibrium zero-temperature lattice constant for diamond Pt view 1511
Equilibrium zero-temperature lattice constant for fcc Ag view 1342
Equilibrium zero-temperature lattice constant for fcc Al view 1446
Equilibrium zero-temperature lattice constant for fcc Au view 13277
Equilibrium zero-temperature lattice constant for fcc Cu view 12126
Equilibrium zero-temperature lattice constant for fcc Ni view 13169
Equilibrium zero-temperature lattice constant for fcc Pt view 13457
Equilibrium zero-temperature lattice constant for sc Ag view 10938
Equilibrium zero-temperature lattice constant for sc Al view 11186
Equilibrium zero-temperature lattice constant for sc Au view 9706
Equilibrium zero-temperature lattice constant for sc Cu view 10635
Equilibrium zero-temperature lattice constant for sc Ni view 11010
Equilibrium zero-temperature lattice constant for sc Pt view 12234


LatticeConstantHexagonalEnergy

Authors: Junhao Li
Contributor: jl2922
Publication Year: 2016
DOI: https://doi.org/

Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
Test Test Results Link to Test Results page Benchmark time
Usertime 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)
Zero-temperature equilibrium lattice constant of hcp Pd view 75165


Equilibrium lattice constants for hexagonal bulk structures

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

Calculates lattice constant by minimizing energy function.

This version fixes the output format problems in species and stress, and adds support for PURE and OPBC neighbor lists. The cell used for calculation is switched from a hexagonal one to an orthorhombic one to comply with the requirement of OPBC.
Test Test Results Link to Test Results page Benchmark time
Usertime 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)
Equilibrium lattice constants for hcp Ag view 8238
Equilibrium lattice constants for hcp Al view 8715
Equilibrium lattice constants for hcp Au view 7183
Equilibrium lattice constants for hcp Cu view 13413
Equilibrium lattice constants for hcp Ni view 8545
Equilibrium lattice constants for hcp Pt view 8170


PhononDispersionCurve

Authors: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2016
DOI: https://doi.org/

Calculates the phonon dispersion curve for fcc lattices and records the result as a curve.
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_Pd view 1155617


Phonon dispersion relations for fcc lattices

Authors: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2016
DOI: https://doi.org/

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)
Phonon dispersion relations for fcc Ag view 1253668
Phonon dispersion relations for fcc Al view 203052
Phonon dispersion relations for fcc Au view 175730
Phonon dispersion relations for fcc Cu view 1270556
Phonon dispersion relations for fcc Ni view 499573
Phonon dispersion relations for fcc Pt view 197301


SurfaceTest

Authors: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2014
DOI: https://doi.org/

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 form, these two fits take the 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)
SurfaceTest_fcc_Pd view 1422298


Broken-bond fit of high-symmetry surface energies in cubic crystal lattices

Authors: Matt Bierbaum
Contributor: mattbierbaum
Publication Year: 2017
DOI: https://doi.org/

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 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)
Broken-bond fit of high-symmetry surface energies in fcc Ag view 363715
Broken-bond fit of high-symmetry surface energies in fcc Al view 67604
Broken-bond fit of high-symmetry surface energies in fcc Au view 435826
Broken-bond fit of high-symmetry surface energies in fcc Cu view 394626
Broken-bond fit of high-symmetry surface energies in fcc Ni view 463189
Broken-bond fit of high-symmetry surface energies in fcc Pt view 87751


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

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

Computes the monovacancy formation energy and relaxation volume for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime 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)
Monovacancy formation energy and relaxation volume for fcc Ag view 380308
Monovacancy formation energy and relaxation volume for fcc Al view 335811
Monovacancy formation energy and relaxation volume for fcc Au view 513915
Monovacancy formation energy and relaxation volume for fcc Cu view 414174
Monovacancy formation energy and relaxation volume for fcc Ni view 319803
Monovacancy formation energy and relaxation volume for fcc Pt view 424362


Vacancy formation and migration energies for cubic and hcp monoatomic crystals

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

Computes the monovacancy formation and migration energies for cubic and hcp monoatomic crystals.
Test Test Results Link to Test Results page Benchmark time
Usertime 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)
Vacancy formation and migration energy for fcc Ag view 178440
Vacancy formation and migration energy for fcc Al view 281978
Vacancy formation and migration energy for fcc Au view 251760
Vacancy formation and migration energy for fcc Cu view 198861
Vacancy formation and migration energy for fcc Ni view 278330
Vacancy formation and migration energy for fcc Pt view 318144


Errors

CohesiveEnergyVsLatticeConstant__TD_554653289799_001
Test Error Categories Link to Error page
Cohesive energy versus lattice constant curve for diamond Aluminum other view

Grain_Boundary_Symmetric_Tilt_Relaxed_Energy_vs_Angle_Cubic_Crystal__TD_410381120771_000

LatticeConstantCubicEnergy__TD_475411767977_004
Test Error Categories Link to Error page
Equilibrium zero-temperature lattice constant for diamond Al other view

LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001

StackingFaultFccCrystal__TD_228501831190_000

SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_003

VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
Test Error Categories Link to Error page
Monovacancy formation energy and relaxation volume for fcc Pb mismatch view

VacancyFormationMigration__TD_554849987965_000
Test Error Categories Link to Error page
Vacancy formation and migration energy for fcc Pb mismatch view

binary_alloy_elastic_constant__TD_601231739727_000
Test Error Categories Link to Error page
Elastic constants of AlNi3 alloy in the L12 configuration other view




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This Model requires a Model Driver. Archives for the Model Driver EMT_Asap__MD_128315414717_002 appear below.


EMT_Asap__MD_128315414717_002.txz Tar+XZ Linux and OS X archive
EMT_Asap__MD_128315414717_002.zip Zip Windows archive

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2016-08-23T23:35:52 karls
2016-08-23T23:33:33 karls