Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000
| Title
A single sentence description.
|
LAMMPS BOP potential for the C-Cu system developed by Zhou, Ward, and Foster (2015) v000 |
|---|---|
| Description |
Mainly a Carbon potential. The Cu is added to allow modeling of growth of C on Cu substrate. Abstract from paper: Carbon is the most widely studied material today because it exhibits special properties not seen in any other materials when in nano dimensions such as nanotube and graphene. Reduction of material defects created during synthesis has become critical to realize the full potential of carbon structures. Molecular dynamics (MD) simulations, in principle, allow defect formation mechanisms to be studied with high fidelity, and can, therefore, help guide experiments for defect reduction. Such MD simulations must satisfy a set of stringent requirements. First, they must employ an interatomic potential formalism that is transferable to a variety of carbon structures. Second, the potential needs to be appropriately parameterized to capture the property trends of important carbon structures, in particular, diamond, graphite, graphene, and nanotubes. Most importantly, the potential must predict the crystalline growth of the correct phases during direct MD simulations of synthesis to achieve a predictive simulation of defect formation. Because an unlimited number of structures not included in the potential parameterization are encountered, the literature carbon potentials are often not sufficient for growth simulations. We have developed an analytical bond order potential for carbon, and have made it available through the public MD simulation package LAMMPS. We demonstrate that our potential reasonably captures the property trends of important carbon phases. Stringent MD simulations convincingly show that our potential accounts not only for the crystalline growth of graphene, graphite, and carbon nanotubes but also for the transformation of graphite to diamond at high pressure. |
| Species
The supported atomic species.
| C, Cu |
| Disclaimer
A statement of applicability provided by the contributor, informing users of the intended use of this KIM Item.
|
None |
| Content Origin | LAMMPS package 22-Sep-2017 |
| Contributor |
ronmiller |
| Maintainer |
ronmiller |
| Author | |
| Publication Year | 2019 |
| Item Citation |
This Simulator Model originally published in [1] is archived in OpenKIM [2-4]. [1] Zhou XW, Ward DK, Foster ME. An analytical bond-order potential for carbon. Journal of Computational Chemistry [Internet]. 2015May;36(23):1719–35. Available from: https://doi.org/10.1002/jcc.23949 doi:10.1002/jcc.23949 [2] Miller RE. LAMMPS BOP potential for the C-Cu system developed by Zhou, Ward, and Foster (2015) v000. OpenKIM; 2019. doi:10.25950/4e29e7d2 [3] 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 [4] 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. |
| Short KIM ID
The unique KIM identifier code.
| SM_784926969362_000 |
| Extended KIM ID
The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.
| Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000 |
| DOI |
10.25950/4e29e7d2 https://doi.org/10.25950/4e29e7d2 https://search.datacite.org/works/10.25950/4e29e7d2 |
| KIM Item Type | Simulator Model |
| KIM API Version | 2.1 |
| Simulator Name
The name of the simulator as defined in kimspec.edn.
| LAMMPS |
| Potential Type | bop |
| Simulator Potential | bop |
Verification Check Dashboard
(Click here to learn more about Verification Checks)| Grade | Name | Category | Brief Description | Full Results | Aux File(s) |
|---|---|---|---|---|---|
| F | 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 |
| F | 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 |
| N/A | 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: C
Species: Cu
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: Cu
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: Cu
Species: C
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: Cu
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: C
Species: Cu
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.
Species: Cu
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.
Species: Cu
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: C
Species: Cu
Cubic Crystal Basic Properties Table
Species: CSpecies: Cu
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_C__TE_381992859743_002 | view | 5262 | |
| CohesiveEnergyVsLatticeConstant_diamond_C__TE_609752483801_002 | view | 4716 | |
| CohesiveEnergyVsLatticeConstant_fcc_C__TE_004682584752_002 | view | 5326 | |
| CohesiveEnergyVsLatticeConstant_sc_C__TE_095514597201_002 | view | 4460 |
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_Cu__TE_864632638496_003 | view | 2751 | |
| CohesiveEnergyVsLatticeConstant_diamond_Cu__TE_596332570306_003 | view | 2591 | |
| CohesiveEnergyVsLatticeConstant_fcc_Cu__TE_311348891940_003 | view | 2815 | |
| CohesiveEnergyVsLatticeConstant_sc_Cu__TE_767437873249_003 | view | 2815 |
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 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_C__TE_658794163909_005 | view | 20342 | |
| ElasticConstantsCubic_diamond_C__TE_266299090062_000 | view | 258701 | |
| ElasticConstantsCubic_fcc_C__TE_000146156270_005 | view | 23262 | |
| ElasticConstantsCubic_sc_C__TE_994329625827_005 | view | 16877 |
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 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_Cu__TE_091603841600_006 | view | 5342 | |
| ElasticConstantsCubic_diamond_Cu__TE_330878926469_001 | view | 38483 | |
| ElasticConstantsCubic_fcc_Cu__TE_188557531340_006 | view | 7293 | |
| ElasticConstantsCubic_sc_Cu__TE_319353354686_006 | view | 7166 |
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_C__TE_638600582934_003 | view | 6481 |
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_Cu__TE_198002759922_004 | view | 177454 |
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 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) |
|---|---|---|---|
| LatticeConstant2DHexagonalEnergy_graphene_C__TE_638394465817_002 | view | 2527 |
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_C__TE_035231992677_007 | view | 10109 | |
| LatticeConstantCubicEnergy_bcc_Cu__TE_873531926707_007 | view | 5246 | |
| LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007 | view | 22744 | |
| LatticeConstantCubicEnergy_diamond_Cu__TE_939141232476_007 | view | 13787 | |
| LatticeConstantCubicEnergy_fcc_C__TE_200775201868_007 | view | 11996 | |
| LatticeConstantCubicEnergy_fcc_Cu__TE_387272513402_007 | view | 12572 | |
| LatticeConstantCubicEnergy_sc_C__TE_515273288513_007 | view | 10396 | |
| LatticeConstantCubicEnergy_sc_Cu__TE_904717264736_007 | view | 6302 |
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_C__TE_698171651321_004 | view | 169152 |
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_Cu__TE_344176839725_005 | view | 11144797 |
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 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) |
|---|---|---|---|
| LinearThermalExpansionCoeffCubic_fcc_Cu__TE_335019190158_001 | view | 457751394 |
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_Cu__TE_575177044018_004 | view | 66057 |
Intrinsic and extrinsic stacking fault energies, unstable stacking fault energy, unstable twinning energy, stacking fault energy as a function of fractional displacement, and gamma surface for a monoatomic FCC 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) |
|---|---|---|---|
| StackingFaultFccCrystal_0bar_Cu__TE_090810770014_002 | view | 564429111 |
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]
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_Cu__TE_689904280697_004 | view | 567869 |
Errors
ElasticConstantsFirstStrainGradient__TD_361847723785_000| Test | Error Categories | Link to Error page |
|---|---|---|
| ElasticConstantsFirstStrainGradientNumerical_fcc_Cu__TE_948689877911_000 | mismatch | view |
LatticeConstantCubicEnergy__TD_475411767977_007
| Test | Error Categories | Link to Error page |
|---|---|---|
| LatticeConstantCubicEnergy_bcc_C__TE_035231992677_007 | other | view |
| LatticeConstantCubicEnergy_diamond_C__TE_072855742236_007 | other | view |
| LatticeConstantCubicEnergy_fcc_C__TE_200775201868_007 | other | view |
| LatticeConstantCubicEnergy_sc_C__TE_515273288513_007 | other | view |
LatticeConstantHexagonalEnergy__TD_942334626465_005
| Test | Error Categories | Link to Error page |
|---|---|---|
| LatticeConstantHexagonalEnergy_hcp_C__TE_698171651321_005 | other | view |
LatticeInvariantShearPathCubicCrystalCBKIM__TD_083627594945_001
| Test | Error Categories | Link to Error page |
|---|---|---|
| LatticeInvariantShearPathCubicCrystalCBKIM_bcc_Cu__TE_946706801883_000 | mismatch | view |
| LatticeInvariantShearPathCubicCrystalCBKIM_fcc_Cu__TE_376068270983_000 | mismatch | view |
LinearThermalExpansionCoeffCubic__TD_522633393614_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| LinearThermalExpansionCoeff_diamond_C__TE_640411322333_000 | mismatch | view |
| LinearThermalExpansionCoeff_fcc_Cu__TE_335019190158_000 | mismatch | view |
StackingFaultFccCrystal__TD_228501831190_001
| Test | Error Categories | Link to Error page |
|---|---|---|
| StackingFaultFccCrystal_Cu_0bar__TE_090810770014_001 | other | view |
VacancyFormationEnergyRelaxationVolume__TD_647413317626_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| VacancyFormationEnergyRelaxationVolume_fcc_Cu__TE_864259611541_000 | mismatch | view |
VacancyFormationMigration__TD_554849987965_000
| Test | Error Categories | Link to Error page |
|---|---|---|
| VacancyFormationMigration_fcc_Cu__TE_038488899376_000 | mismatch | view |
No Driver
| Verification Check | Error Categories | Link to Error page |
|---|---|---|
| ForcesNumerDeriv__VC_710586816390_002 | other | view |
| SpeciesSupportedAsStated__VC_651200051721_002 | other | view |
| UnitConversion__VC_128739598203_000 | mismatch | view |
Download
| Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000.txz | Tar+XZ | Linux and OS X archive |
| Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_000.zip | Zip | Windows archive |