[Wien] Supercells with Different Charges of the Cation

[swati chaudhury]

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 <ssghosh at igcar.gov.in>
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 
 
 
 
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