[Wien] Characters of atoms in the fold2bloch bands.

[Oleg Rubel]

Hi Artem,

what you describe sounds very interesting. It will be a QTL-resolved 
unfolded band structure. Are you doing calculations with SOC?

Thanks
Oleg
On 2020-05-10 8:51 p.m., Артем Тарасов wrote:
> 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.
>