[Pw_forum] frequency of NO molecule
akohlmey at cmm.chem.upenn.edu
Wed Sep 6 16:34:41 CEST 2006
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...
> 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:
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Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu
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