[Pw_forum] frequency of NO molecule

[Axel Kohlmeyer]

On 9/6/06, Hong, SamPyo <likedew at phys.ksu.edu> wrote:
>
>
> Hello,
>
> 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
>  &inputph
>  tr2_ph=1.0d-14,
>  prefix='NO',
>  epsil=.false.,
>  amass(1)=101.07000,
>  amass(2)=14.0,
>  amass(3)=16.0,
>  outdir='./tmp/',
>  fildyn='NO.dynG',
>  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.

cheers,
    axel.

>
> Thanks.
>
>
>  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."
> _______________________________
>
>
>
[...]

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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