[Wien] Eigenvectors

Gerhard Fecher fecher at uni-mainz.de
Fri Oct 9 10:19:29 CEST 2009


I have some short questions:

I am looking for the eigenvalues and eigenvectors at the high symmetry points.

using WFPRI in case.in1 produces an ASCII  case.vec file in addition to the binary case.vector
that contains the eigenvalues and eigenvectors. How are the eigenvectors organized ?
(Note: the manual tells the output goes to case.output1, but this was changed obviously)

WFPRI is not an option for case.inso
How is the binary file case.vectorso organised
Is there an easy way to extract the eigenvalues from  case.vectorso ?

Thanks

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz


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