[Octopus-users] Moving ions in TD dynamics

[Alberto Castro]

Hi,

Just one possibility: are you setting the ion coordinates through the
%Coordinates block? If that is the case, make sure that the last column of
each line is not a "no" (that means "don´t move this ion")

Anyway, please attach the input file to this kind of question, or
otherwise it is just guess work trying to figure out what is going on.

Alberto.

On Wed, 26 Dec 2007, Min Seung Kyu wrote:

> Dear Octopus users,
>
> I'm trying to move ions in time dependent dynamics using following
> options:
>
> RandomVelocityTemp = 100
> MoveIons = vel_verlet
>
> However, ions were not changed during the simulation.
>
> Do I need additional options to move ions in TD dynamics?
>
> Sincerely, Min.
>
> -------------------------------Sig.---------------------------
> Center for Superfunctional Materials, Department of Chemistry,
> Pohang University of Science and Technology (POSTECH)
>
> Mr. Seung Kyu, Min
>
> Ph.D. Candidate
>
> E-Mail: min0220 at postech.ac.kr
> Tel.  : 82-54-279-5858
> ----------------------------------------------
>
>
>
>
>
> _______________________________________________
> Octopus-users mailing list
> Octopus-users at tddft.org
> http://www.tddft.org/mailman/listinfo/octopus-users
>

======================================================================
Dr. Alberto Castro

Institut fur Theoretisch Physik, Freie Universitat Berlin.
Arnimallee, 14, Berlin 14195 (Deutschland)

Tel:   +49 30 83853028
Fax:   +49 30 83855258
skype: alberto_c_barrigon
email: alberto at physik.fu-berlin.de
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