[Pw_forum] Question about charged supercell

[Mahmoud Payami Shabestari]

Dear QE Developers and Users,

I have constructed a supercell containing two molecules "A" and "B" well 
separated by, say, 15 Bohrs distance. Now I give a total charge +1 for the 
cell. How the code decides to assign the charge +1 to molecule "A" or "B"?
Any comments is highly appreciated.

Best regards,
                    Mahmoud Payami 
 

Condensed Matter Section
Physics Group, AEOI, Tehran-Iran

Email: mpayami at aeoi.org.ir
Phone: +98 (0) 21 82064393
Fax:     +98 (0) 21 88221105
---------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130223/381913a3/attachment.html>