[Wien] Fwd:

[huimei liu]

Dears all:
 Recently I have calculated density matrix for bcc-iron using WIEN2k. In
case.dmatup for atom 1 and l=2, there should be a 5 by 5 matrix,

with m labelling the column and row. As I know, there should not be
nondiagonal element for when we integrate the density matrix within the
atomic sphere of atom 1 as the spherical harmonics are othorgonal
sets,i.e.,integral corresponding to different m's should be zero. However,
I get nonzero matrix elements in the position(-2,2) and (2,-2) from the
case.dmatup. Maybe something is wrong within my understanding of the Bloch
eigenfunction?

 The eigenfunction can be partitioned to two parts : one is in the
intersitial region one is in the atoms spheres. I just consider that in the
atomic spheres, which can be a linear combination of spherical harmonics.
So is there something wrong?

 Best regards!

 Feng Tang

 From Nanjing University, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150126/fe92583b/attachment.html>