[Wien] Eigenvectors

[Peter Blaha]

> 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)

The WFPRI still goes also to output1. You should see the list of 
K-vectors + coefficients and from this it should be obvious how 
case.vect is organized.

> 
> 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 ?

You have to print the eigenvectors in either lapwso (or lapw2 (when it 
reads the coefficients in readvec). They have the same organization as 
non-so vectors, but of course each eigenvalue has a spin-up and dn vector.

-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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