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<div>Dear Prasenjit,</div>
<div> </div>
<div>Thank you for your reply. As far as the molecules are well
separated, there is no overlap between the occupied Kohn-Sham states of
"A" and "B". So, there would be no mechanism for
delocalization (Please correct me if I am in a wrong way). If I could access
the file including the occupation numbers of the molecular Kohn-Sham states,
then I would get the answer (I assume no smearing, so that nocc=1 or
2 for non-spin-polarized calculation). Could you please write a little
bit more on the role of self-interaction error on this problem.</div>
<div> </div>
<div>Best regards,</div>
<div>
Mahmoud</div>
<div> <br />
</div>
</font></div>
<div>--------------------------------<br />
Mahmoud Payami</div>
<div>Condensed Matter Section<br />
Physics Group, AEOI, <br />
Tehran-Iran<br />
<br />
Email: <a href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a></div>
<div>Phone: +98 (0) 21 82064393</div>
<div>Fax: +98 (0) 21 88221105<br />
---------------------------------------------</div>
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<blockquote style="border-left: #000000 2px solid; padding-left: 5px;
padding-right: 0px; margin-left: 5px; margin-right: 0px">-----Original
Message-----<br />
From: Prasenjit Ghosh <prasenjit.jnc@gmail.com><br />
To: mpayami@aeoi.org.ir, PWSCF Forum <pw_forum@pwscf.org><br />
Date: Mon, 25 Feb 2013 09:39:50 +0530<br />
Subject: Re: [Pw_forum] Question about charged supercell<br />
<br />
<div dir="ltr">
<div>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.<br />
<br />
</div>
Prasenjit<br />
</div>
<div class="gmail_extra"><br />
<br />
<div class="gmail_quote">On 23 February 2013 21:06, Mahmoud Payami
Shabestari <span dir="ltr"><<a target="_blank"
href="mailto:mpayami@aeoi.org.ir">mpayami@aeoi.org.ir</a>></span>
wrote:<br />
<blockquote class="gmail_quote" style="border-left: #ccc 1px solid; margin:
0px 0px 0px 0.8ex; padding-left: 1ex">
<div><font style="font-family: Tahoma; font-size: 10pt">
<div>Dear QE Developers and Users,</div>
<div> </div>
<div>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"?</div>
<div>Any comments is highly appreciated.</div>
<div> </div>
<div>Best regards,</div>
<div>
Mahmoud Payami <br />
</div>
</font></div>
<div> </div>
<div>Condensed Matter Section<br />
Physics Group, AEOI, Tehran-Iran<br />
<br />
Email: <a target="_blank" href="mailto:mpayami@aeoi.org.ir">
mpayami@aeoi.org.ir</a></div>
<div>Phone: +98 (0) 21 82064393</div>
<div>Fax: +98 (0) 21 88221105<br />
---------------------------------------------</div>
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</blockquote></div>
<br />
<br clear="all" />
<br />
-- <br />
PRASENJIT GHOSH,<br />
IISER Pune,<br />
First floor, Central Tower, Sai Trinity Building<br />
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