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

[Jian-Xin Zhu]

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
>
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> Wien at zeus.theochem.tuwien.ac.at
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--
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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
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