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

[Jian-Xin Zhu]

Dear David and Prof. Blaha,

I used cat command to glue all files case.output1_* into a single file  
case.output1 and it worked fine.

I didn't use the awk program yet. If David have such a program, I  
would like to have it.
You may send it directly to jxzhu at lanl.gov.

Thanks a lot for the help.

Jianxin



On Jan 15, 2010, at 5:05 AM, David Tompsett wrote:

> 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
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> -- 
> 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/
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

--
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Jian-Xin Zhu, Ph.D
Theorertical Division, MS B262
Los Alamos National Laboratory
Los Alamos, NM 87545
Phone: (505) 667 2363
Fax: (505) 665 4063
Emai: jxzhu at lanl.gov
Email (backup): physjxzhu at gmail.com
URL: http://theory.lanl.gov
################################