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[Licence| Download | New Version Template] aeqx_v2_0.tar.gz(46771 Kbytes)
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_0
Distribution 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

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.