[Wien] how can I give rotation to an atom to go to local coordinates from global coordinates from wien2k package of version 2007????
santu baidya
santubaidya2009 at gmail.com
Thu Oct 28 18:38:18 CEST 2010
Dear all,
I am doing SO calculation using wien2k package of version
2007 for a compound which is distorted. I want to plot m projected density
of states for atoms. But for this I have to set local coordinates for the
atoms. According to user guide of wien2k the local rotations are
automatically given in case.struct_st file. But I am finding the all unit
matrices in the file. So could you please suggest me anything so that I can
find out m projected density of states with local coordinates. Thanking you.
Santu Baidya
SNBNCBS, JRF
kolkata
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