The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Sebastien,

Sébastien Hamel wrote:
> Selon Xavier Gonze <gonze@pcpm.ucl.ac.be>:
>
>
> Well, abinit does give phonon energies for a constrained geometry but not the
> eigenvectors. in short we wanted anaddb to give us the eigenvectors so we 
> could
> compare with the fully optimized calculation to see how much the phonon
> energies changed. possible solutions, tell 1) anaddb to put a big value 
> (force)
> for the missing numbers or 2) use the SVD to isolate the eigenvalues and
> eigenvectors of interest. what do you think?

I am still not sure to understand what you want. Actually, ANADDB
can deliver the eigenvectors : simply use the input variable eivec
http://www.abinit.org/ABINIT/Infos_v4.1/anaddb_help.htm#eivec

I guess that it would be better for you to decide by yourself what
you want to implement, and implement it. Then, I will make the
merge, if you also provide a test case (well, as usual).
If you think this is useful, then, go on !

Best regards,
Xavier