[Wien] eigenfunction in WIEN2k

F.Tang 358797223 at qq.com
Sat Mar 7 03:08:28 CET 2015


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 the result is different.
 Thus is the eigenfunction, i.e. Bloch eigenfunction is not normalized in WIEN2k?
 Thnak you!
 F.Tang,NJU,China

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