[Wannier] center of MLWF

[Ivo Souza]

Dear Hua-Qing,

   I was curious if you have any updates on the interesting result you 
mentioned in the email below. Have you reached some understanding about 
the problem since you posted the message?

   If not, could you send some input files that would allow to reproduce 
your results?

   Regards,

   Ivo

On Thu, 13 Sep 2012, Hua-Qing Huang wrote:

> 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
>
>