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[Licence| Download | New Version Template] aeak_v2_0.tar.gz(46816 Kbytes)
Manuscript Title: An updated version of wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
Authors: Arash A. Mostofi, Jonathan R. Yates, Giovanni Pizzi, Young-Su Lee, Ivo Souza, David Vanderbilt, Nicola Marzari
Program title: wannier90
Catalogue identifier: AEAK_v2_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 185(2014)2309
Programming language: Fortran90, perl.
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: 10 Mb
Keywords: Electronic structure, Density-functional theory, Maximally-localized Wannier functions, Band interpolation, Transport, Berry phase.
PACS: 71.15.-m, 75.15.Ap, 73.22.-f, 31.10.+z.
Classification: 7.3.

External routines:
  • BLAS (http://www/netlib.org/blas)
  • LAPACK (http://www.netlib.org/lapack)
  • MPI libraries (optional) for parallel execution

Does the new version supersede the previous version?: Yes

Nature of problem:
Obtaining maximally-localised Wannier functions [2] from a set of Bloch energy bands that may or may not be entangled, and using these Wannier functions to calculate electronic properties of materials.

Solution method:
In the case of entangled bands, the optimally-connected subspace of interest is determined by minimising a functional which measures the subspace dispersion across the Brillouin zone. The maximally-localised Wannier functions within this subspace are obtained by subsequent minimisation of a functional that represents the total spread of the Wannier functions in real space. For the case of isolated energy bands only the second step of the procedure is required [3,4].

Reasons for new version:
Addition of new functionality, minor bug fixes, and parallel (MPI) execution for parts of the code.

Summary of revisions:
Enhancements include:
  • Spinor projections
  • Improved plotting
  • Parallel execution
  • Calculation of van der Waals interactions
  • Landauer-Buttiker and Boltzmann transport
Full details are given in the CHANGE.log file, which can be found in the root directory of the distribution.

Running time:
Example calculations run in a few minutes.

References:
[1] A.A. Mostofi, J.R. Yates, Y.-S. Lee, I. Souza, D. Vanderbilt and N. Marzari, "wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions", Comput. Phys. Commun. 178(2008)685
[2] N. Marzari, A.A. Mostofi, J.R. Yates, I. Souza and D. Vanderbilt, "Maximally-Localised Wannier Functions: Theory and Applications", Rev. Mod. Phys. 84(2012)1419
[3] N. Marzari and D. Vanderbilt, "Maximally localized generalized Wannier functions for composite energy bands", Phys. Rev. B 56(1997)12847
[4] I. Souza, N. Marzari and D. Vanderbilt, "Maximally localized Wannier functions for entangled energy bands", Phys. Rev. B 65(2001)035109