[Pw_forum] Cohesive Energy of N2 molecule

[Stefano de Gironcoli]

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