Hello In all Wien calculations, atoms are treated as elctronically neutral. So no problem in?dealing with?variable charge. best wishes. swati
--- On Fri, 14/5/10, Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in> wrote: From: Ghosh SUDDHASATTWA <[email protected]> Subject: [Wien] Supercells with Different Charges of the Cation To: "'A Mailing list for WIEN2k users'" <wien at zeus.theochem.tuwien.ac.at> Date: Friday, 14 May, 2010, 12:43 PM Dear Wien2k users, If we make a regular structure file for AO2 and try to create a 3x3x3 supercell; how we can make some changes for the following case A has a variable valency keeping in mind that the supercell is neutral. If we consider a case where the structure is AO2+x, then can anybody tell me as to how we change the supercell. How we can incorporate O2- impurity in the supercell. ? ? Thanks Suddhasattwa Ghosh ? ? ? -----Inline Attachment Follows----- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100514/786b28e2/attachment-0001.htm>
