Hi Marcos,
Thank you very much for the response. I am sorry about the confusion with
the question, the question is realy how to write out the
.EIG file for each geometry relaxation step. For the relax calculation, SIESTA
only write out the .EIG after the relaxation finished, which is corresponding
to the eigenvalues for the last relaxation step. I was wondering whether SIESTA
could write out the .EIG for each
geometry relaxation step, instead of only for the last relaxation step. Thank
you.
________________________________
From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta on
behalf of Marcos Verissimo Alves
Sent: Fri 2007-1-19 9:14
To: [email protected]
Subject: Re: [SIESTA-L] How to write out the .EIG file during Phonon mode
calculation
No... Mainly because:
1) EIG files have electronic eigenvalues, not phonon ones, and
2) what is being calculated during a siesta phonon run is the force
constants matrix, which will later be diagonalized using the VIBRATOR
utility and only then, you will have your eigenvalues (phonon frequencies)
and eigenmodes (phonon vibration modes)
If you are interested in the eigenvalue for a specific eigenmode which you
already know beforehand, then you can simply do a frozen-phonon
calculation (check the literature for that), which might be cheaper than
the full phonon displacements calculations, depending on the system.
Best regards,
Marcos
> Dear All,
> For the Phonon mode calculation, the force constant and phonon mode
> are calculated by displace each atom in x,y,z direction by MD.FCDispl,
> there are each .EIG associated with each displacement, however, SIESTA
> only write out the .EIG file at the end of the calculation, which
> means it only write out the .EIG for the last displacement. I was
> wondering that is there any way to write out the .EIG associate each
> atom displacement during the calculation, instead of only writing out
> the .EIG for the last dispalcement?
> Thank you very much.
>
>
>
> Ning
>
> Uconn
>
>
--
Dr. Marcos Verissimo Alves
Post-Doctoral Fellow
Condensed Matter and Statistical Physics Sector
International Centre for Theoretical Physics
Trieste, Italy
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