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<div>Is it correct that I generate a pseudopotential for
a "+1"-charged atom, then if I use that pseudopotential
in molecule "A", the global molecule "A" becomes
positively charged; while if I use it in molecule "B", it
will be charged?</div>
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<div>M. Payami</div>
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From: "Mahmoud Payami Shabestari" <mpayami@aeoi.org.ir><br />
To: Pw_forum@pwscf.org<br />
Date: Sat, 23 Feb 2013 19:06:28 +0330<br />
Subject: [Pw_forum] Question about charged supercell<br />
<br />
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<div>Dear QE Developers and Users,</div>
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<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>
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<div>Best regards,</div>
<div>
Mahmoud Payami <br />
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<div>Condensed Matter Section<br />
Physics Group, AEOI, 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 />
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