[Wien] Question about spin-orbit coupling

[Pavel Novak]

Hello Deepa,

for Cu it is not necessary to include the local p1/2 orbitals. The .inso 
is then the same whether you have one or more Cu atoms. It can look as:
WFFIL
4   0  0  0
-5.0000   5.0000   5.0000
0. 0. 1.
0
0
 
where the fourth line is magnetization direction.
Best regards
Pavel

On Fri, 16 Oct 2009, Deepa Kasinathan wrote:

> Dear all,
> 
> I have a rather simple question.  I am trying to set up a "spin-orbit"
> coupling calculation using "initso_lapw".  I have a bct unit cell and
> want the "so" direction to be along "110".
> 
> During the first step of "initso_lapw", I include spin-orbit for Cu atoms
> that is sitting on a 2d site (two related wycoff positions, therefore only
> one entry in the case.struct as well as case.inso file).
> 
> During the "symmetso" step, the symmetry is reduced and the two Cu sites
> are independent now. I have to use this new struct file for running the
> runsp_lapw -so calculations. My question is, do I change the case.inso
> file to include two separate entries for each of the Cu site now ?
> 
> Thanks,
> Deepa MPI CPfS - Dresden
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