<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">You are not giving enough information to understand the problem. Please read this:<div><a href="http://quantum-espresso.org/wiki/index.php/Bugs">http://quantum-espresso.org/wiki/index.php/Bugs</a></div><div><br></div><div>Regards,</div><div><br></div><div>GS</div><div><br><div><div>Il giorno 08/dic/2010, alle ore 10.27, mohnish pandey ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear QE users,<div> I am trying to simulate supercell of ZnO zincblende structure with 56 atoms. I have checked the structure with Xcrysden and it is right. But the problem is after performing some electronic cycle the speed becomes very slow and the calculations are stuck. When I reduce the "ecut" value it performs some ionic relaxation step but the same problem come after some ionic relaxation steps. Can anybody please help whats wrong with the calculation?<br clear="all">
<br>-- <br>Regards,<br>MOHNISH,<br>-----------------------------------------------------------------<br>Mohnish Pandey<br>Y6927262,5th Year dual degree student,<br>Department of Chemical Engineering,<br>IIT KANPUR, UP, INDIA<br>
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