[Pw_forum] Total energy of adsorbed molecule in a full system

[Paolo Giannozzi]

I don't think so. You just have to compute the energy of an isolated
molecule with the geometry of the absorbed molecule. Paolo

Il 17/ago/2016 07:45 AM, "Rolly Ng" <rollyng at gmail.com> ha scritto:

> Dear Prof. Stefano,
>
>
>
> Thank you. So, is this a special feature of VASP?
>
>
>
> Regards,
>
> Rolly
>
>
>
>
>
> *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] *On
> Behalf Of *Stefano de Gironcoli
> *Sent:* Wednesday, August 17, 2016 12:14 PM
> *To:* PWSCF Forum
> *Subject:* Re: [Pw_forum] Total energy of adsorbed molecule in a full
> system
>
>
>
>
>
>
> On 17 Aug 2016, at 10:40, Rolly Ng <rollyng at gmail.com> wrote:
>
> Dear QE experts,
>
> I read about molecule deformation energy in the following article, I
> believe it was computed with VASP.
>
> DFT studies of  the bonding mechanism of 8-hydroxyquinoline and
> derivatives on the (111) aluminum surface.
> DOI:10.1039/C5CP03095A
>
> The molecule deformation energy was defined as as, E(deform mol) =
> E(mol/ads) - E(mol/vac).
> where E(mol/vac) is the total energy of the free molecule in vacuum, and
> E(mol/ads) is the total energy of the isolated molecule at the geometry
> after adsorption.
>
> My question is how to get E(mol/ads) of the molecule from the full system?
>
>
>
> You can't.
>
>
>
> Stefano
>
>
>
> I have searched the .out file for "energy" but I canto find energy of
> individual atoms in the full system so I cannot do any summation like
> sumpdos.x?
>
> Can anyone help?
>
> Thank you,
> Rolly Ng
>
> --
>
> PhD. Research Fellow,
>
> Dept. of Physics & Materials Science,
>
> City University of Hong Kong
>
> Tel: +852 3442 4000
>
> Fax: +852 3442 0538
>
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