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

[Rolly Ng]

Dear Prof. Paolo,

 

I see and thanks for the tip J

 

Regards,

Rolly

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi
Sent: Wednesday, August 17, 2016 1:54 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] Total energy of adsorbed molecule in a full system

 

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 <tel:%2B852%203442%204000> 
Fax: +852 3442 0538 <tel:%2B852%203442%200538> 

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