[xcrysden] [Wien] how to plot 3D fermi surface using XCrySDen

[Peter Blaha]

Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by
standard xcrysden.

A quick test you could make is to
a) test it first without parallelization:
b) cp case.outputso case.output1
can it now plot the FS ?

If not, you need to download the source code and modify some scripts/programs to
allow this.

The relevant routines are probably    Tcl/fs/wnFS.tcl    and
                                       F/wn_readbands.f

In the tcl script you can see that it will always use case.output1(up/dn),
but not case.outputso  (creation of the def file).

Then it executes the fortran program    readbands
and I'm not sure if this can read the outputso file properly.
You may need to adjust it.

The error in wn_readbakgen is probaly a follow-up error (unless you do not have
case.outputkgen).


Am 18.11.2010 03:03, schrieb Bin Shao:
> Dear all,
>
> I intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions
>
> I save the data and start the following to prepare the data for Fermi
> surface plotting with XCrySDen (k points have been prepared without
>
>
> shift as
> required by XCrySDen) ---
>
> x lapw1 -p
> x lapwso -p
> x lapw2 -so -fermi -p
>
> so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But
> when the XCrySDen read the data, there came a error saying
>
> ERROR: while excuting
> exec
> ~/XCrySDen/bin/wn_readbakgen bakgen.def.
>
> So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface?
>
> Thank you in advanced!
>
> Best regards,
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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