[Wien] partial DOSs in monoclinic structure

[Peter Blaha]

Of course this is projected onto a cartesian system. It depends a bit what kind of
monoclinic system you have (monoclinic angle=gamma ?). You may look into
SRC_nn/dirlat.f

Usually the lattice b and c axes coincide with y and z and there's a difference between
a and x.

You can use the qtl program to rotate the coordinate system as you like when partial
charges (case.qtl) are calculated.

katrusiat schrieb:
> 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 liketo have them defined 

with respect to a conventional cartesian coordinates. But, since the structure ismonoclinic, 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
> 
> -- Много спама? Пользуйтесь Яндекс.Почтой http://mail.yandex.ru/nospam _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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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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