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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