[Wien] Supercells with Different Charges of the Cation

[Ghosh SUDDHASATTWA]

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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