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
, 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: , 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
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