[Pw_forum] Cohesive Energy of N2 molecule

Stefano de Gironcoli degironc at sissa.it
Tue May 3 22:46:28 CEST 2011

Nitrogen atom is magnetic while the molecule is not.
are you taking in consideration this fact in your calculations ?

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.
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