Dear Prof. Paolo,
I see and thanks for the tip J Regards, Rolly From: [email protected] [mailto:[email protected]] 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" <[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 <tel:%2B852%203442%204000> Fax: +852 3442 0538 <tel:%2B852%203442%200538> _______________________________________________ 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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