[Wien] global coordinate system
zhang YS Zhang
zhangysthinker at hotmail.com
Wed Jan 5 12:46:01 CET 2005
Dear wien2k users:
I want to analyse the spin distribution among different orbitals of
atoms(for example: Px, Py and Pz of one atom). As we know, local rotation
matrices are used to rotate the global coordinate system (given by the
definition of the Bravais matrix) to a local coordinate system for each
atomic site in wien2k. The Px, Py or Pz orbitals are defined in the local
coordinate system. In my case, the local rotation matrices for every atom
site are all unit matrices.That means the local coordinate system are
identical with the global coordinate system. So we can directly analyse the
spin distribution in the global coordinate system with case.scf file, which
can give us the spin distriubtion in the space. But how the global
coordiante system are defined in wien2k? For example, can we get it with
the XcrysDen ?
Thanks
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