<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">I have one extra charge in supercell, and I did a calculation to get total energy with(DCC correction) and without EE correction , but both of them are same. How can I put threshold on these parameter to include the ee correction.? How can I trust the results come from ee correction? I mean how can I optimize the ee total energies?<br>Second question is : when I plot the average of total potential in a supercell for neutral defect and charge defect (for example in Z direction) I observe that the potential has constant shift w.r.t to each other. Is it the potential allignment(Delta_V) that people use in defect formation energy for charge systems or not? <br>thanks a lot<br><br><div> </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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