[Wien] EFG orientation in crystal structure

[Peter Blaha]

The local coordinate system is probably most easily to understand by 
checking     case.outputs

It lists for each atom the pointgroup, and the requirements in which 
direction the z (and y) axis should point and constructs automatically 
this loc.rot (and puts it into case.struct).

If you have several EQUIVALENT atoms, all results (EFG, QTLs) are for 
the FIRST one, listed in case.struct,

case.output2 also lists symmetry operations (matrices) which transform 
these equivalent atoms into each other, but I don't think that this 
concerns you at all.

If your symmetry is low enough, it could be that the EFG points in some 
"arbitrary" direction. Information about this is found in case.scf.

On 09/26/2014 10:55 AM, Alex wrote:
> Dear Wien2k users,
>
> I'm currently experiencing some problems transferring the
>
> EFG main direction vectors into the actual crystal structure
>
> in diamond. I did all the conversions according to Koch and Cottenier
>
> which result in an orthogonal efg axes system in diamond, so everything
>
> is fine up to that point. The crystal structure I'm working on is hexagonal
>
> and contains only one crystallographic Ga site. The Ga atoms form triangular
>
> units in the structure, thus it would not make sense if the efg main
> directions
>
> pointed in the same direction for each Ga atom within a Ga3-unit. The
> orthogonal
>
> efg coordinate system needs to be turned by 120 degrees towards the
> neighbouring
>
> Ga atom.
>
> Looking at the output2 file, I find a section where the local rotation
> matrix
>
> is listed for each site followed by a number of matrices consisting of
> only zeros,
>
> ones and negative ones, each applying for a certain atom position. I
> assume that these
>
> matrices contain the desired information, but I unfortunately have no
> clue how
>
> to use them. If there is anybody who knows how to solve this problem I would
>
> really appreciate your help.
>
> Thanks in advance,
>
> best regards,
>
> Alex
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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