This module is part of bundle to extend the capabilities of the Wannier90 code . In particular, here we have implemented the algorithm from Marianetti “et al.”  to generate selectively localized Wannier functions which extend the method of Marzari and Vanderbilt  in two important ways: 1) it allows the user to focus on localizing a subset of orbitals of interest and 2) to fix centres of these orbitals ensuring the preservation of the point-group symmetry. These features are very important when Wannier functions are used in beyond-density-functional-theory methods, such as DMFT, to study transport properties of novel technological relevant materials.
The module is part of the Wannier90 code.
|||Comput. Phys. Commun. 185, 2309 (2014)|
|||Phys. Rev. B 90, 165125 (2014)|
|||Phys. Rev. B 56, 12847 (1997)|
Wannier90 source code is available from the eponymous git-hub repository http://github.com/wannier-developers/wannier90, which contains the official repository. Documentation about the source code is done via FORD, an online version of this documentation is available online. Instructions on how to install Wannier90 on a variety of architectures may be found in the user guide. Quantum ESPRESSO source code is available from the git-hub repository https://github.com/QEF/q-e, and a very detailed web documentation may be found here. Instruction for the installation of the python-based AiiDA workflow are available online at http://aiida-core.readthedocs.io/en/stable/.
For building the module one “simply” has to compile the Wannier90 code as explained in the online documentation. This will produce the executable
wannier90.x, which contains the module.