> 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. -- ----------------------------------------- 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 -----------------------------------------