<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 All<br>I want to do charged calculation in a supercell that is not cubic. I saw esspresso can do makov-payne by " asuume_isolated=.true' in periodic boundary condition and also do ee in open boundary condition. Since my supercell is not cubic how can I use makov-payne for non-cubic supercell.?<br>Can I use ee to correct the energy in the case of charge calculation?<br>thanks a lot<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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