[Wien] Supercells with Different Charges of the Cation

[Ghosh SUDDHASATTWA]

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

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 

 

 

 


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