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

[Peter Blaha]

As far as I remember, xcrysden does not support   -so

It wants to read the eigenvalues from a file    case.output1

However, with spin-orbit the program lapwso creates  case.outputso.

Thus, try to fool xcrysden by      cp case.outputso case.output1
(and use a similar trick for parallel calc.)

Jian-Xin Zhu schrieb:
> Dear Prof. Blaha and Wien2k users,
> 
> I searched through the archive again and found Prof. Blaha has suggested 
> using cat case.output1_1 case.output1_2 ... > case.output1
> after the procedure
>> x lapw1 -p
>> x lapwso -p
>> x lapw2 -so -fermi -p
> 
> and render the Fermi surface in xcrysden.
> I will give it a try.
> 
> An issue not related to "-p" option ---
> Even if  I can display the Fermi surface in the Xcrysden for my PM case 
> with spin-orbit coupling,
> the displayed Fermi surface does not make any sense, when I check it 
> with the band spaghetti plot.
> Is this the issue of XCrySDen?
> 
> Also I noticed in the case folder, the case.in1c is empty but the 
> case.in2c is not empty.
> It was just because of the file case.in1c being empty that I failed to 
> run x kgen -so.
> Of course, I also failed to run x lapw1 -c  and x lapwso -c.
> 
> Thanks,
> 
> Jianxin
> 
> 
> 
> 
> 
> 
> On Jan 14, 2010, at 4:10 PM, 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
> 
> -- 
> ################################
> 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
> ################################
> 
> 
> 
> 
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