[Wien] Characters of atoms in the fold2bloch bands.

[Артем Тарасов]

Hello Oleg,

I’m sorry for that my question was not enough clear. Now I will try to describe my situation in terms of lapw1, lapw2 and fold2bloch output files. After completion of "lapw1 -band" I got eigenvalues of energy for all states in k-vectors that listed in case.klist_band. Then I can use the "lapw2 -qtl" procedure to find out the contribution of each atom of an unit cell in all (E,k)-states that were calculated by lapw1. Thus, I obtain the table with columns: k-vector, Energy, сontribution (of an atom or its orbital). If I apply fold2bloch on eigenstates in case.vector, I obtain the case.f2b file with columns: k-vector, Energy, the spectral Bloch weight. So I was trying to identify a total contribution of selected atoms in each state listed in case.f2b. To be honest, I think that I resolved this problem because I have obtained realistic results for my tests. I had examined the code of the fold2bloch procedure and have found that each k-vector in the original case.klist_band file transforms to some number of k-vector in the case.f2b file and this number is determined by the size of supercell (for example 1 k-vector of the 4x4x1 cell transforms to 16 new k-vectors). So to resolve my problem I just multiply the spectral Bloch weights that match these 16 k-vectors with the same energy eigenvalues on the value of an atomic сontribution for the folded (E,k)-state. Then I do this operation for all spectral Bloch weights of the unfolded (E,k)-states. I suppose that my procedure is quite acceptable and I get good results with it. When I tell about atomic contributions I mean partial charges, of course.

Sincerely yours,
Artem Tarasov
Department of Solid State Electronics
Saint Petersburg State University.
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