[Pw_forum] Question about charged supercell

[Mahmoud Payami Shabestari]

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?
 
M. Payami

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From: "Mahmoud Payami Shabestari" <mpayami at aeoi.org.ir>
To: Pw_forum at pwscf.org
Date: Sat, 23 Feb 2013 19:06:28 +0330
Subject: [Pw_forum] Question about charged supercell


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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