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

[Bin Shao]

Dear Prof. Peter Blaha,

Thank you for your reply!

I will first test it without parallelization.

Best regards,

On Thu, Nov 18, 2010 at 11:18 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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
> --------------------------------------------------------------------------
> 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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-- 
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
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