The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

On 19 Sep 2006, at 05:58, Chun Li wrote:

Dear all,

 

I want to perform polarization calculations on ZnO nanofilms. After ground-state calculations, I found that the slabs are metallic, which is consistent with the previous research work. But in the direction perpendicular to the slab, the system is insulating indeed. So I wonder if I can use the Berry phase method implemented in ABINIT to calculate the polarizations only in this direction. Any ideas or suggestions are appreciated.

 

Thank you and best regards.

 

Chun

Dear Chun Li,

On the level of principles, I think that the idea is valid. However, I think that

you have to hack ABINIT to do the calculation, because you need to take

into account the occupation numbers for the summation of Berry phase

contributions in the Berry phase routine, and this is not done...

If you succeed to do the modifications, we would be glad to include them !

Xavier