[Wien] Supercells with Different Charges of the Cation

[swati chaudhury]

Hi,
I told you that i can't treat A as A4+ or A6+. You have to treat only as A. To treat A as A1 and A2, you have to create separate position for A1 and A1 in structure file.
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: Re: [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, 1:32 PM








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: wien-bounces at zeus.theochem.tuwien.ac.at [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 <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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