[Wien] local rotation matrice

Lionel Truflandier Lionel.Truflandier at cnrs-imn.fr
Wed Nov 3 18:12:17 CET 2004


<>Dear Wien users

I am not shure to understand how the the character
of the bands are determinated because of the use of
rotational matrices. When you have for exemple two
atoms with different local coordinate systems, with one
of them identical to the global coordinate system, are the
partial charges of the second one projeted in the global
coordinate system in order to sums with the first one ?
And how the overlap matrice can be calculated with different coordinate 
systems ?

-- 
Lionel Truflandier

Tel : 02 40 37 39 24
IMN Laboratoire de Chimie des Solides
2 rue de la Houssinière BP 32229
44322 Nantes Cedex 3




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