WIEN2WANNIER

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, opens an external URL in a new window

 

[Translate to English:] Logo WIEN2WANNIER

WIEN2WANNIER is an interface program between WIEN2k, opens an external URL in a new window and Wannier90, opens an external URL in a new window 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, opens an external URL in a new window. In addition, we ask that you citeComp. Phys. Commun. 181, 1888 (2010), opens an external URL in a new window [also available at arXiv:1004.3934, opens an external URL in a new window] 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-t2g)
    • 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, opens in new window.

 

For details see the file NEWS included in the distribution.

The last pre-1.0 version is still available: WIEN2WANNIER 0.97, opens an external URL in a new window

 

Questions relating to the usage of WIEN2WANNIER should be sent to the WIEN2k mailing list, opens an external URL in a new window. As regards Wannier90 and the MLWF procedure, there is a separate mailing list, opens an external URL in a new window.

Bug reports, patches, etc. should be submitted through GitHub, opens an external URL in a new window.

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