<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><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><BR>-- <BR><FONT size=2>Izaak Williamson</FONT><BR>Research Assistant<BR>Physics Department<BR>Boise State
University<BR><BR></DIV></div></body></html>