<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"><br><div> Hi ALL<br>I am doing defect charged calculation and to compute the correct defect formation energy we need to also enter (delta-V) that is the difference between VBM in defect and perfect supercell. I calculte the average of potential in one unit cell of perfect , neutral and charged defect and saw that the microscopic average of potential in Z direction shift in these case smoothly . My question is how can I use such kind of observation in average of these potentials to correct the formation energy?<br>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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