> 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
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