[Wien] 'format' of the vector files

[Peter Blaha]

> in what way are the vector files organized?
> (of course, they are unformatted files.)
> I.e., suppose that a vector file (let's assume for simplicity that there is only one case.vector) is read into a matrix, (as eg. the matrix a(:,:) in SRC_lapw2/fourir.f).
> What does the matrix look like?  Blocks for k-points, and then subblocks for atoms, and subsubblocks for l,m-values?

No, not at all. In LAPW the basis fuctions are (augmented) plane waves!
Thus the vectors (or the coefficients C_n from the linear coefficients 
of PWs) are labelled by K_n (where K_n are reciprocal lattice 
vectors). Thus the "matrix" is labelled by K_n and the "band-index" (one 
vector for each eigenvalue).

The A_lm inside the spheres follow strickly from the definition of the 
basis functions and each C_n exp(i K_n r) gives a contribution a_lm(K_n) 
and all those a_lm(K_n) are summed up to give the total A_lm.

Clear enough ?

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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