[QE-users] Unexpected adsorption energy

[Stefano Baroni]

I know nothing about your system, but what you report simply seem the evidence of an endothermal adsorption, stabilized by a  energy barrier. Have you got strong reasons to believe that this cannot be the case?
Regards, Stefano B

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Stefano Baroni, Trieste -- http://stefano.baroni.me

> On 5 Dec 2018, at 18:45, Mohamed Safy <msafy505 at gmail.com> wrote:
> 
> Dear QE users
> I am trying to study the adsorption of a negatively charged molecule on a core of polymer. The relaxed cell showed the formation of four hydrogen bonds (with O...H distance range between 1.7 and 1.95 angstrom). But, when I calculated the adsorption energy I found it a positive value (44 kcal/mol). any advice or suggestion please.
> Thanks in advance
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