[Pw_forum] short range coulomb interaction

[ali kazempour]

Hi
 Thanks for reply. But my problem is that I have 3D crystal( I can not use ee). I think that if I put my unit cell that is surrounded by vaccum in the middle of supercell, then I can
separate the artifacts due to the interaction via periodic boundary
conditions(remove the large range coloumb interaction). Then If the
vaccum is big enough then I have a isolated cell that has a charge
inside. my question is  When I do charge calculation in isolated unit
cell (separated by vaccumm), does  the compensating charge  distribut
within whole cell or within isolated unit cell?
Then, How can I identify the the interaction of charge and compensating backgroun(the short range part)?
 thanks a lot
Ali Kazempour





Fritz-Haber-Institut              fax   : ++49-30-8413 4701
der Max-Planck-Gesellschaft
Faradayweg 4-6                    e-mail: kazempou at fhi-berlin.mpg.de
D-14 195 Berlin-Dahlem / German



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091203/994af12e/attachment.htm