[Pw_forum] Question about charged supercell

[Prasenjit Ghosh]

Typically the hole (+1) gets delocalized between A and B molecules because
of the self interaction error of DFT. If you are lucky, then it might get
localized either on A or on B. You can find out where the hole gets
localized by plotting the charge density difference between the neutral and
the charged system.

Prasenjit


On 23 February 2013 21:06, Mahmoud Payami Shabestari <mpayami at aeoi.org.ir>wrote:

>  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
> ---------------------------------------------
>
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