<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi<br> Thanks for reply. But my problem is that I have 3D crystal( I can not use ee). I think that if I put my <span style="border-bottom: 1px dashed rgb(0, 102, 204); cursor: pointer;" class="yshortcuts" id="lw_1259838675_0">unit cell</span>
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?<br>Then, How can I identify the the interaction of charge and compensating backgroun(the short range part)?<div> thanks a lot<br></div>Ali Kazempour<br><br><br><br><div><br>Fritz-Haber-Institut fax : ++49-30-8413 4701<br>der Max-Planck-Gesellschaft<br>Faradayweg 4-6 e-mail: kazempou@fhi-berlin.mpg.de<br>D-14 195 Berlin-Dahlem / German<div><br></div></div>
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