[Wien] Supercells with Different Charges of the Cation
Ghosh SUDDHASATTWA
ssghosh at igcar.gov.in
Fri May 14 09:13:35 CEST 2010
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100514/4960184c/attachment.htm>
More information about the Wien
mailing list