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
-------------------------------------------------- From: "Mahmoud Payami Shabestari" <[email protected]> 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 --------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130223/a5605db2/attachment.html
