[Wien] Fermi surface in XCrySDen with data from wien2k parallel calculations

[David Tompsett]

Dear Jian-Xin,

The Fermi surface can not be plotted from a parallel calculation because 
XCrysden needs the eigenvalues from a single case.output1* file. From a 
parallel calculation a separate case.output1* file is produced for each cpu.

So to solve the problem you need to write a small script (eg. using awk) 
that combines the separate case.output1* files into one file. Let me 
know if you have problems with it.

Best,
David.

Jian-Xin Zhu wrote:
> Dear Prof. Blaha and Wien2k users,
>
> I am trying to plot the Fermi surface in XCrySDen for a system with 
> spin-orbit coupling.
> After I finish the self-consistency calculations by
> run_lapw -so -cc 0.0001 -i 40 -p
>
> 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
>
> I then start the XCrySDEN and select
> File ---> Open WIEN2k ---> Fermi Surface  (hit OK) ---> Render Fermi 
> Surface
> I then got error in reading the  data.
> Note the panel of XCrySDen: Fermi Surface Preparation does not provide 
> the case to run the calculations with spin-orbit coupling, that is,
> "x lapw2 -so -fermi"
>
> If I take off the -p option above, and I can plot the Fermi surface 
> successfully.
> It makes me wonder whether I have missed some steps when -p option is 
> used.
> I do notice that the file case.energy is empty when x lapw1 -p is 
> executed.
> So I try running "x  sumpara -d" after finishing "x lapw2 -so -fermi 
> -p", to no avail.
>
> I searched through the Wien2k archive and could not  find a discussion 
> on this issue.
>
> Your help/advice is appreciated.
>
> Jianxin
>
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-- 
David A. Tompsett
Quantum Matter Group
Cavendish Laboratory
J. J. Thomson Avenue
Cambridge CB3 0HE
U.K.
Tel: +44 7907 566351 (mobile)
Fax: +44 1223 768140
http://www-qm.phy.cam.ac.uk/