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

[Jun Jiang]

Dear Professor:
       Thank you very much for your quickly reply. In fact the "LAPW-sets"
refer to the basis-set functions used in WIEN2K and the diagonal over-lap
matrix-elements are the SPANEL(i,i) calculated by hamilt.F.

       I found that, for example, SPANEL(1,1) for k_1 are about 10^(-2) in
numerical difference with that of k_2. Here both k_1 and k_2 are read from
case.klist, and vector K_1=k_1+ G(0,0,0) and vector K_2=k_2+G(0,0,0) are
individual for index of SPANEL(1,1). However, I think that the SPANEL(1,1)
of one k_1 shuold be equal to SPANEL(1,1) of k_2. Maybe this numerical
difference just due to the truncated l_max in the plane wave expanding by
the Bessel function.

       Anyway, thank you again!

Jun


2008/12/9, Peter Blaha <pblaha at theochem.tuwien.ac.at>:
>
> 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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