AiiDA Wannier90 plugin¶
Wannier90 as a community code: new features and applications G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T.Koretsune, J. Ibañez-Azpiroz, H. Lee, J. M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S. S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A. A. Mostofi, and J. R. Yates J. Phys. Cond. Matt. 32, 165902 (2020) [Online Journal]
AiiDA: automated interactive infrastructure and database for computational science G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, Comp. Mat. Sci. 111, 218-230 (2016) [Journal link] [arXiv link]
Wannier90 is a tool for obtaining maximally localized wannier functions from DFT calculations. The Wannier90 code is freely available under the GNU LGPL license (the Wannier90 installation guide and the source can be found here).
The plugin supports all the Wannier90 versions from v1.0 to v3.x. In particular, it has been tested on v3.0 (and v3.1) and v2.x. However, it should also work with v1.x.
We strongly suggest that this plugin is used in combination with version v3.x of Wannier (better support for parsing band structures, new features, …).
Parsed output description¶
The Wannier90 plugin is provided with two example based on a GaAs crystalline sample. The first example is a simple wannierization step by step, with which we aim to show the format of the inputs expected by the plugin. The second case of study aims to provide the user with a practical example of a simple workflow to perform the same wannierization procedure.