[Wien] [WIEN]about wave function in WIEN2k

[tran at theochem.tuwien.ac.at]

I did it in the past and I could obtain values (very) close to 1.

A few hints:
-The psi_nk in the interstitial region are obtained by taking the
Fourier transform of the coefficients in case.vector.
-For the integration in the interstitial region you need to multiply
psi_nk^{*}*psi_nk by the step function.

If it can help I can send you the subroutine which was calculating
<psi_nk|psi_nk>, which was present in a very early version of the
Hartree-Fock module (SRC_hf).

F. Tran

On Fri, 6 Mar 2015, F.Tang wrote:

> My question is about Bloch eigenfunction calculated by WIEN2k package.
>  As I know, the information of the eigenfunctions is saved in two files: case.almblm and case.radwf:
> psi_nk(r):
> when r is within some atomic sphere, psi_nk(r)=\sum_{lm}(A_{lm} u_l(r)+B_{lm} u'_l(r))Y_{lm},
> when r is within the intersitial region, psi_nk(r)=linear combination of plane waves.
>  
> Then I numerically calculated the norm square of psi_nk: <psi_nk|psi_nk>, I didn't get 1,
> and for different nk's the results are different.
> Thus  the eigenfunction, i.e. Bloch eigenfunction isn't normalized in WIEN2k?
> Thank you!
> F.Tang,NJU,China
> 
>