[Wannier] hi, I would like to ask how to generate *.xsf file?

[Jonathan Yates]

Bing-Hong,

  I suggest carefully reading the paper

Maximally-localized Wannier functions in perovskites: Cubic BaTiO3
Authors: Nicola Marzari, David Vanderbilt
http://arxiv.org/abs/cond-mat/9802210

> .true. It had generated UNK*,but still no Batio3.xsf file.

  If you have UNK* files, and wannier_plot = .true. in the *win file; then 
Wannier90 will either write *.xsf files or give you an error message (if 
something was wrong).

  I note that you are using formatted UNK* files. I suggest using 
unformatted files as they are quicker to read/write and use less disk 
space. unformatted is the default.

>         I read Batio3.bxsf file,all eigenvalue are smaller than zero (the =20
>     fermi energy default value is just 0). Is that the reason that I can't =20
>     open my Batio3.bxsf file? I also view the comment of bsxf format in =20
>     Xcrysden website.There is nothing different at all.

  I'm confused as to why you are trying to look at the Fermi surface of 
an insulator.... (there might be a legitimate reason, but I thought I 
should raise the point).

  However, Xcrysden should open any bxsf file that Wannier90 writes
    1- Confirm that you can open other bxsf files (ie those generated by 
the tutorial examples). If not there is probably an issue with your 
Xcrysden install.
    2- I assume Xcrysden gives you an error message when it fails to open 
that file. Send me the error message and your bxsf file.


>        Here is my Batio3.bxsf.It is strange for the bands value are almost =20
>     a constant equall -0.34633858E+02.

It is as expected. You asked for WF for the 4 lowest bands. They 
correspond to localised atomic-like states; therefore they have little 
dispersion in k.


  Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461