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" <[email protected]> ha scritto: > Dear Prof. Stefano, > > > > Thank you. So, is this a special feature of VASP? > > > > Regards, > > Rolly > > > > > > *From:* [email protected] [mailto:[email protected]] *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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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