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[Licence| Download | New Version Template] aeqx_v2_0.tar.gz(46771 Kbytes) | ||
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Manuscript Title: An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis | ||

Authors: Giovanni Pizzi, Dmitri Volja, Boris Kozinsky, Marco Fornari, Nicola Marzari | ||

Program title: BoltzWann | ||

Catalogue identifier: AEQX_v2_0Distribution format: tar.gz | ||

Journal reference: Comput. Phys. Commun. 185(2014)2311 | ||

Programming language: Fortran 90. | ||

Computer: Any architecture with a Fortran 90 compiler. | ||

Operating system: Linux, Windows, Solaris, AIX, Tru64 Unix, OSX. | ||

Has the code been vectorised or parallelized?: Yes. Parallelized using MPI | ||

RAM: The example requires approximately 10 MB. | ||

Keywords: Maximally-localized Wannier functions, Wannier90, Band interpolation, Band velocities, Thermoelectric properties. | ||

PACS: 71.15.-m. | ||

Classification: 7.3, 7.9. | ||

External routines: BLAS and LAPACK (available on http://www.netlib.org/); MPI libraries (optional) for parallel execution | ||

Does the new version supersede the previous version?: Yes | ||

Nature of problem:Obtain electronic and thermoelectric transport properties for crystals | ||

Solution method:The Boltzmann transport equations in the constant relaxation-time approximation are used. These equations require the integration of the band velocities over all the Brillouin zone; this is done numerically on a sufficiently dense k grid. Band energies and band derivatives are obtained by interpolation using the maximally-localized Wannier functions basis obtained with a preliminary run of the Wannier90 code. | ||

Reasons for new version:Small bugfixes and new features; integration within Wannier90 version 2.0 (www.wannier.org) | ||

Summary of revisions:The most important revisions are: - Integration with the Wannier90 version 2.0 code
- Bugfix in the case of system with non-cubic symmetry
- Now the code also outputs files for the tensor product σ .
*S* - The full Seebeck coefficient tensor is now output, rather than only its upper diagonal
- Also two-dimensional systems are now supported via the boltz_2d_dir flag
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Unusual features:The maximally-localized Wannier functions interpolation scheme allows the use of analytical formulas (instead of finite-difference methods) to obtain the band derivatives. | ||

Running time:The example runs (in its serial version) in less than 2 minutes. |

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