Nitrogen atom is magnetic while the molecule is not. are you taking in consideration this fact in your calculations ? stefano
On 05/03/2011 06:54 PM, Izaak Williamson wrote: > Dear all, > > I am trying to calculate the cohesive energy of the N2 molecule using the > attached input file (relax.in) 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? > > Thanks for any help. > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110503/dca05912/attachment.htm
