From WIEN2k to Wannier functions

J. Kuneš, R. Arita, P. Wissgott, A. Toschi, H. Ikeda, K. Held, Comp. Phys. Commun. 181, 1888 (2010), arXiv:1004.3934

wien2wannier is an interface program between WIEN2k and Wannier90 to obtain maximally localized Wannier functions from WIEN2k calculations. It was written by J. Kuneš, P. Wissgott, and E. Assmann.

wien2wannier is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License. In addition, we ask that you cite

Comp. Phys. Commun. 181, 1888 (2010) [also available at arXiv:1004.3934]

in any publication arising from the use of wien2wannier. Remember to also cite Wannier90 if you use it in conjunction with wien2wannier. For details see the file COPYING.

WIEN2WANNIER 1.0 is included in the WIEN2k_14.2 distribution; to use it, simply install the latest WIEN2k version. WIEN2WANNIER-specific documentation is included in SRC_w2w/.

Changes from v. 0.97 include:

• WIEN2k integration
  • (most) wien2wannier programs can be called through x
  • installation in existing WIEN2k directory
• write_inwf replaces write_w2win and brings new features, e.g.
  • it knows about the real-valued spherical harmonics (s through f), s/p/d hybrids, and certain symmetry-related groups (e.g. d-t_2g)
  • an arbitrary rotation can be applied to each initial projection
  • tab-completion, readline and history support
• fix handling of k-points for all lattice types
• w2w sets the Fermi energy to zero (i.e. shift_energy is no longer part of the standard procedure) 

Caveat: woptic has been removed from this package and is available here.

For details see the file NEWS included in the distribution.

The last pre-1.0 version is still available: wien2wannier 0.97

Questions relating to the usage of WIEN2WANNIER should be sent to the WIEN2k mailing list. As regards Wannier90 and the MLWF procedure, there is a separate mailing list.

Bug reports, patches, etc. should be submitted through GitHub.

Comments to the maintainer of WIEN2WANNIER can be sent to wien2wannier@ifp.tuwien.ac.at.