[Wien] partial DOSs in monoclinic structure

katrusiat katrusiat at yandex.ru
Mon Jan 26 12:47:08 CET 2009


Dear users and creator of Wien2k,

I have the following question:

I want to plot partial DOSs (like 3d_{xy}, etc) for a monoclinic structure. Naturally, I would like
to have them defined with respect to a conventional cartesian coordinates. But, since the structure is
monoclinic, i.e., the basis vectors are not orthogonal, it is not quite clear how this plotting is realized in Wien2k 
in this case. Are the orbitals projected onto the non-orthogonal basis vectors, or on some cartesian coordinate system.
If the latter is true, how this cartesian system is related to the basis?

Another related question would be how to perform a rotation of the local coordinate system in this situation?

Thanks a lot,

Kateryna Foyevtsova


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