[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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