[Wien] fermi surface including spin-orbital interaction

[Jian-Xin Zhu]

Hi,

The commands in xcrysden are basic.
For cases with spin-orbit coupling, one simplest way to get around is  
to fool the xcrysden
by copying case,outputso to case.output1 and proceeding to
plot the Fermi surface (that is, forgetting the steps like x lapw1 -c - 
up etc.).

An alternative is to modify the xcrysden source file to have correct  
options for running
the cases with spin-orbit coupling. However, I am afraid it is too much.

Peter, please correct me if necessary.

Sincerely,

Jian-Xin Zhu



On Jan 23, 2011, at 5:09 AM, liujuan804 at sina.com wrote:

> Dear Prof. Balaha and all wien2k users:
>   I have done a calculation with -orb and -SO(spin-orbital  
> coupling). When I plot the Fermi Surface
> throughout the XCrySDen, the acquiescent command in xcrysden is "x  
> lapw1 -c up" and "x lapw2 -c -up -fermi".
> My question is the fermi surface in xcrysden will include the -orb  
> and -SO interaction? If I want to get the
> orb and SO effects on fermi surface, should I change the command to  
> "x lapw1 -orb -c up" and "x lapw2 -so -c -up  -fermi"? If so, how  
> can I realize it in xcrysden ?
>
> With kind regards and Thanks,
> yours sincerely
> K. L. Yao
> _______________________________________________
> 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
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