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

[Young-Su Lee]

Dear Bing-hong,

>------------------------------------------------------------------------------
>process: My Batio3.win has set wannier_plot=true. Then run wannier90.x Batio3
>------------------------------------------------------------------------------
>but Batio3.xsf flie does not exist.
>  
>
Do you have

write_unk = .true.

in pw2wannier90.x input?
If no, you should rerun pw2wannier90.x with this option, and then 
wannier90.x again.
And the file names will not be Batio3.xsf. One xsf is generated per each 
WF, e.g.  Batio3_00004.xsf for the fourth one.

If you already have UNK* files but still are not able to get *xsf, 
please post the error messages.

>    So I take only copper.scf;copper.nscf;copper.pw2wan;copper.win  
>files in example 6 as a test. I run example 6 as the steps as follow
>   pw.x < copper.scf  > scf.out
>   pw.x < copper.nscf > nscf.out
>   wannier90.x -pp copper
>   pw2wannier90.x < copper.pw2wan > pw2wan.out (this write mnn,amn,eig files)
>   wannier90.x copper
>, I found the output files have no copper.xsf.
>
>  
>
If you are using the input files as they are, copper.bxsf will be 
created, not copper.xsf.

>The other question is I got Batio3.bxsf file,but when I use xcrysden  
>to open the file . I have a error message. Is the top of some lines in  
>Batio3.bxsf file like
>------------------------------------------------------------------------------
>   BEGIN_INFO
>        #
>        # this is a Band-XCRYSDEN-Structure-File
>        # for Fermi Surface Visualisation
>        #
>        # Generated by the Wannier90 code http://www.wannier.org
>        # On 20Jul2007 at 20:23:28
>        #
>        Fermi Energy:   0.0000000000000000
>   END_INFO
>
>----------------------------------------------------------------------------
>  
>
It could be due to the fact that there is no state at E=0, but I'm not 
so sure. Readjust "Fermi Energy"
to a energy value where you can find bands. If it doesn't help, post the 
error message.


Young-Su Lee