Hi Stephen I recently used the small displacement method to calculate the ZPE of adsorbed molecules:
I. G. Shuttleworth, *Applied Surface Science **378 *(2016) 286-292 DOI: 10.1016/j.apsusc.2016.03.173 It was implemented using QE and Dario Alfe's PHON package - ref [23] in the above paper. Hope this helps, Ian On Wed, May 24, 2017 at 8:24 PM, Nicola Marzari <[email protected]> wrote: > > > > 1) try with a small system (one molecule, CO or H20) on > some inexpensive metal (e.g. Al) - 3 layers, small surface > cell > > 2) calculate phonons as you do with QE, following some tutorials > > 3) compare with what you get by moving the molecular atoms by hand, > and diagonalizing that sub-dynamical matrix > > 4) try with and without a vdW functional > > 5) look at Ismaila's 2007 JACS > > nicola > > > > On 24/05/2017 18:28, [email protected] wrote: > > Dear QE experts, > > > > I am interested in calculating adsorption energies of atoms and > > molecules on noble metal surfaces as a simple exercise, but I am > > uncertain about the logistics of how to efficiently and accurately > > compute the zero point energies of adsorbed species on a slab using > > DFPT. I understand how the zero point energy is computed and how to > > account for its effects in the adsorption energy, but I am admittedly > > not very knowledgable about the subtleties of performing phonon > > calculations for surfaces. > > > > I was wondering if somebody could provide some suggestions or kindly > > point me to some references for how to go about performing these kinds > > of surface phonon calculations for looking at adsorption phenomena? > > > > Any assistance would be greatly appreciated. Thanks for your time. > > > > Best regards, > > Stephen > > > > –– > > Stephen Weitzner > > PhD Candidate > > Department of Materials Science and Engineering > > N-234 Millennium Science Complex > > The Pennsylvania State University > > University Park, PA 16802 > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > [email protected] > > http://pwscf.org/mailman/listinfo/pw_forum > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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