[Wien] [WIEN]A very simple question on LAPW-sets

[Peter Blaha]

I don't know what "LAPW-sets are ?

Anyway:

Yes our eigenfunctions are Blochfunctions.

Consider:   eigen functions - basis functions - normalization !!!

Jun Jiang schrieb:
> Dear Professor:
>         I wonder that whether the LAPW-sets obey the Bloch theorem? 
> If it is true, then diagonal elements of the over-lap matrix of one 
> k-point should be equal to that corresponding ones calculated at 
> the other k-point,
>  
> ie if phi_{k_n}(\vec r) = e^{i\delta k\cdot r} phi_{k_m}(\vec r)   
> (\delt k=k_n-k_m)  (suiting for both region of MT and Interstital)
>  
> then 
>  
>  < e^{-i\delta k\cdot r}phi_{k_m}(\vec r) | e^{i\delta k\cdot 
> r}phi_{k_m}(\vec r) > = < phi_{k_m}(\vec r) | phi_{k_m}(\vec r) >
>  
>      I took it for granted that the sets of different k-point are 
> related by the Bloch theorem for a long time. Occasionally 
> I compared some numerical results of  the diagonal elements of the 
> over-matrix from different k-points (before these matrix 
> diagonalization), it saw that these values of corresponding matrix 
> elements are different from each other about 10^(-2). I am confused by 
> these results. So I just want to make it clear that the LAPW-sets follow 
> the Bloch theorem or not?
>  
>      Thank you very much!
>                                                                                         Your 
> sincerely Jun
> 
> 
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