[Wien] [WIEN]about wave function in WIEN2k

F.Tang 358797223 at qq.com
Fri Mar 6 14:50:10 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'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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