Programs in Physics & Physical Chemistry
|[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.|
Does the new version supersede the previous version?: Yes
Nature of problem:
Obtaining maximally-localised Wannier functions  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.
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:
Example calculations run in a few minutes.
|||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|
|||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|
|||N. Marzari and D. Vanderbilt, "Maximally localized generalized Wannier functions for composite energy bands", Phys. Rev. B 56(1997)12847|
|||I. Souza, N. Marzari and D. Vanderbilt, "Maximally localized Wannier functions for entangled energy bands", Phys. Rev. B 65(2001)035109|
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