Dear Izaak,<br><br>Looking at your input file, a few things to try out came to mind:<br><br>1 - Did you try to integrate using more k points? Experiment with, say, 3x3x3 K points and see if anything changes.<br><br>2 - Try the calculation with ecutrho = 360, see if anything changes.<br>
<br>Hope it might help.<br><br>Giovani M. Faccin<br>UFMS - Brazil<br><br><div class="gmail_quote">2011/5/3 Izaak Williamson <span dir="ltr"><<a href="mailto:izaakw89@yahoo.com">izaakw89@yahoo.com</a>></span><br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div><div style="font-family: arial,helvetica,sans-serif; font-size: 10pt;"><div>Dear all,<br><br>I am trying to calculate the cohesive energy of the N2 molecule using the attached input file (<a href="http://relax.in/" rel="nofollow" target="_blank">relax.in</a>) and am getting a value of -16.57 eV. I use DFT with GGA and the pseudo-potential N.pbe-rrkjus.UPF. Other work [Fuchs et. al., Phys. Rev. B 65, (2002)245212] has performed similar calculations and obtained values ~10.5 eV. They even list an experimental value of 9.76 eV. Why is my value so much higher? Is there anything in my input file that could be giving inaccurate results? Is it my pseudo-potential that is causing this problem?<br>
<br>Thanks for any help.<font color="#888888"><br></font><font color="#888888"><br>-- <br><font size="2">Izaak Williamson</font><br>Research Assistant<br>Physics Department<br>Boise State
University<br><br></font></div></div></div><br>_______________________________________________<br>
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<br></blockquote></div><br><br clear="all"><br>-- <br>Giovani<br>