[Wannier] center of MLWF

[Hua-Qing Huang]

Dear all,
  I calculated MLWF of polyyne (Carbon chain) according to PRB 69, 035108(2004).   
This paper point out that there are sigma orbital localized both on single C-C 
and triple bonds and two pi orbitals in the middle of each triple bond, related 
by a 90 degree rotation around the axis. However, my calculation indicate that 
there is a sigma obital localized on single C-C bond. Other three orbitals are 
localized between two C atoms (triple bond) which differ by a 120 degree 
rotation. The center of these triple bond orbitals form a triangle in the middel 
vertical plane of the triple bond. The isosurfaces of all these MLWF are shown 
in fig. Why the position of the MLWF centers are different from the reference? 
Is there anyone who can explain it?

--  
Huaqing Huang 
Ph.D. candidate 
Group of Condensed Matter Theory 
Department of Physics 
Tsinghua University 
Beijing, 100084 
P.R.CHINA 
Tel: 86-10-62772784

-------------- next part --------------
A non-text attachment was scrubbed...
Name: Polyyne_centres +supercell.xyz
Type: application/octet-stream
Size: 631 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120913/ac57703f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: MLWF.jpg
Type: image/jpeg
Size: 41036 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20120913/ac57703f/attachment.jpg>