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

[Stefano de Gironcoli]

> 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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