On Thu, Mar 22, 2012 at 9:25 AM, Kiss, Ioan <kissi at uni-mainz.de> wrote:
> Dear PWSCF community,
>
> I have a simple question whether the variable-cell metadynamics
> is implemented in the PWSCF code. I have head a look on the manual
> and on the ?mailing list, and all what I found was that now metadynamics
> is handled by the external routines of the Plumed package.
>
> It would be helpful if you could point me towards a manual or any kind
> of description regarding how one can perform variable cell metadynamics
> simulations either with stand-alone PWSCF or with PWSCF combined with
> Plumed or some similar open-source metaMD driver.
> By looking at the manual of Plumed I am afraid that such thing is not possible
> because there are no collective variables implemented for this purpose.
hi janos,
i guess you're stuck with CPMD and finding a
big machine so you can afford norm-conserving
pseudo potentials and converged stress tensor...
cheers,
axel.
>
> Any hints/comments are welcome.
>
> Best regards,
> Janos Kiss.
>
> ==========================================
> ?Dr. Janos Kiss ? ? ?e-mail: kissi at uni-mainz.de
> ?Johannes Gutenberg-Universitaet
> ?Institut f. Anorg. u. Analyt. Chemie
> ?AK Prof. Dr. Claudia Felser
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> ?55128 Mainz/ Germany
> ?Phone: +49-(0)6131-39-22703
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--
Dr. Axel Kohlmeyer
akohlmey at gmail.com ?http://goo.gl/1wk0
College of Science and Technology
Temple University, Philadelphia PA, USA.
