[Wien] EFG orientation in crystal structure

[Alex]

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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