Thanks for the reply. A is A4+ and O is O2-. Now if in the supercell, I change A to A1 and A2, then I make it inequivalent but not with different valency.
I want to study a case where A is in A4+ and A6+. Any suggestions would be of great help Suddhasattwa Ghosh _____ From: [email protected] [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of swati chaudhury Sent: Friday, May 14, 2010 1:17 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Supercells with Different Charges of the Cation 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 1. A has a variable valency keeping in mind that the supercell is neutral. 2. 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 <http://in.mc12.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at > Wien at zeus.theochem.tuwien.ac.at <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> 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/fcf7f190/attachment.htm>
