[Pw_forum] frequency of NO molecule
akohlmey at cmm.chem.upenn.edu
Wed Sep 6 22:00:16 CEST 2006
On 9/6/06, Hong, SamPyo <likedew at phys.ksu.edu> wrote:
> As I looked into the code, I found that that can be done very easily.
> Here is a sample script:
> phonons of NO on metal Ru at Gamma
> nat_todo=2, <== Here we specify number of atoms to be displaced.
> 0.0 0.0 0.0
> 31 32 <== Here we specify atom index in our supercell.
> That's it. Later I found that INPUT_PH has a mention regarding this.
> I wish that this procedure could be explained very clearly in the manual in
> coming verion.
since quantum espresso is a community project, this is _your_
chance to 'pay your debts to the community' by adding a description
of what you found out to the manual.
on average most of the time _users_ are much better qualified to
write documentation (since it is for other users) than developers
(who are better off implementing new features).
and many developers tend to only write documentation if there
are _so_ many people asking questions, that they just want to
get them off their respective backs.
> Sampyo Hong
> Research Associate
> Department of Physics, Kansas State University, Manhattan, KS 66506, USA.
> E-Mail: likedew at phys.ksu.edu WEB:
> 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."
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.
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