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. -- Izaak Williamson Research Assistant Physics Department Boise State University -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110503/9e728584/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: relax.in Type: application/octet-stream Size: 662 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110503/9e728584/attachment-0001.obj
