[Pw_forum] Application of electric field to quantum dot

Mostafa Youssef myoussef at mit.edu
Sat Jul 23 16:56:19 CEST 2016

Dear Parham,

I never studied quantum dots , so I cannot give a particular recommendation. But for the electric field in Berry phase formalism I can say that Gamma point only is not implemented in pw.x but it the default and only option in cp.x.  In pw.x you can use one  kpoint but it has to be shifted (not gamma).

>From my  experience nberrycyc beyond 2 does not change any of the calculated properties I have tested. Even the default 1 is great.

It is up to you to decide how much field you need to apply. But there is a "computational" maximum  that can be estimated by   Egap/(L x k)

Egap: band gap
L: supercell length
K: kpoints along the length L

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160723/f388b6a0/attachment.html>

More information about the users mailing list