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Ab initio Calculations Using Wien2k Code

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The Wien2Wannier Package (Interface between wien2k and Wannier90)

INTRODUCTION


To learn more about wannier functions click on the following link:

https://en.wikipedia.org/wiki/Wannier_function

You can check this video:





                    //==========================\\
                   ||                            ||
                   ||  The Wien2Wannier Package  ||
                   ||                            ||
                    \\==========================//


Wien2Wannier is an  interface program between Wien2k  and Wannier90 to
obtain maximally localized Wannier functions from Wien2k calculations.
In any published  papers arising from the use  of Wien2Wannier, please
cite:

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

If you  use additional codes  to process wien2wannier output,  such as
Wannier90 or BerryPI, do not forget  to cite the appropriate papers as
well.

For wien2wannier updates and further information, see
<https://wien2wannier.github.io>

Questions relating to the usage of  wien2wannier should be sent to the
Wien2k mailing list <http://www.wien2k.at/reg_user/mailing_list/>.  As
regards Wannier90 and  the MLWF procedure, there is a  mailing list at
<http://www.wannier.org/forum.html>.

Finally, bug reports, feature requests, etc.  can be submitted at
<https://github.com/wien2wannier/wien2wannier/issues>.


Installation
************

If this version of wien2wannier came with your Wien2k distribution, it
will be configured and compiled automatically by `siteconfig'.  If you
wish to  upgrade wien2wannier, see  the file INSTALL  for installation
instructions.

To construct maximally localized Wannier functions, your will need the
Wannier90 program,  available from <http://wannier.org>.  In  order to
use  the two  together, Wannier90  should  be compiled  with the  same
compiler and options as Wien2k.


License
*******

Wien2Wannier is free  software: you can redistribute  it and/or modify
it under the  terms of the GNU General Public  License as published by
the Free Software Foundation, either version  3 of the License, or (at
your option) any later version.  See the file COPYING for details.

Wien2Wannier is  distributed in the hope  that it will  be useful, but
WITHOUT   ANY  WARRANTY;   without  even   the  implied   warranty  of
MERCHANTABILITY  or FITNESS  FOR A  PARTICULAR PURPOSE.   See  the GNU
General Public License for more details.

You  should have received  a copy  of the  GNU General  Public License
along with Wien2Wannier.  If not, see <http://www.gnu.org/licenses/>.


                          -----===:===-----

     No k-points were harmed during the making of this software.



Reference:  https://github.com/wien2wannier/wien2wannier

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1 Comments

  1. Hi all, I hope you can help me with this:

    I am working with wien2wannier to obtain Wannier functions from wien2k calculations, but I am struggling to define the energy window needed for the init_w2w.

    The outputfind file shows emin = -999.00 eV, emax = 999.00 eV, and efermi = 0.6124 Ry. However, when I use these values, I receive the following error message:


    findbands -all [-999.0 999.0]

    ../x_lapw: No match.

    ReplyDelete