On 9/6/06, Clark Lee <jibiaoli at gmail.com> wrote: > Yes ! I want to know any methods for solving this problem too. Anyone know > the answer?
well, you basically just have to do the displacement perturbation only for the atoms you are interested in. i have done this with a different code (CPMD), which cannot handle metals well for that kind of calculations, but have a look at 'nat_todo' in Doc/INPUT_PH looks quite similar to me. if i am guessing wronge here, feel free to implement that feature into the code (and submit it for inclusion into the next release). it should be pretty straightforward... cheers, axel. > > > On 9/6/06, Hong, SamPyo < likedew at phys.ksu.edu> wrote: > > > > Hello, everyone, > > > > I have a supercell of 32 atoms, 2 of which are a NO molecule adsorbed on > > a metallic surface of 30 atoms. > > I want to calculate frequencies of adsorbed NO molecule only, not those > > for substrate atoms. > > > > How can I do this? > > > > > > My sincere thanks in advance. > > > > Sampyo Hong > > ______________________________ > > Research Associate > > Department of Physics, Kansas State University, Manhattan, KS 66506, > > USA. > > E-Mail: likedew at phys.ksu.edu WEB: > > http://www.phys.ksu.edu/personal/likedew > > Phone: +1-785-532-1642 FAX: +1-785-532-6806 > > Favorite quotation: > > "God demonstrates his own love for us in this: While we were still > > sinners, Christ died for us." > > _______________________________ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Standing on the shoulders of Newton -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
