[Pw_forum] Simulated annealing using 3.1.1 version

[Axel Kohlmeyer]

hi,

as far as theory and understanding the choice of parameters goes,
you (and perhaps others on the list) may want to look into this book,
that has been very recently published:

http://www.cambridge.org/uk/catalogue/catalogue.asp?isbn=0521815916

the author, jorge kohanoff has a very lucid way of explaining the
underlying theory and the consequences in practical use of the
codes, that should be particularly useful for people that are new to
the field or are moving to a type of calculation that is new for them.

on the practical side, have a look at the examples shipped with
the quantum espresso distribution. there are several that use
the cp.x binary and from there it is only a tiny step to annealing.

further details of the individual flags are explained in the INPUT_XXX
files in the Doc directory. once you've been through all of that
and still have questions, come back to us.

axel.

On 7/30/06, K.Hari Krishna Reddy <khkreddy at ipc.iisc.ernet.in> wrote:
> Hi
> I want to do simulated annealing using the CPMD/BOMD facility in the
> 3.1.1(latest version) of the PWscf code. I had no previous experience of
> running molecular dynamics. I need help regarding the input parameters and
> their functions in the molecular dynamics calculation. And where can I
> find a detailed documentation of dynamics calculations using the PWscf
> code.
> Thank You.
>
>
> --
> K.Hari Krishna Reddy (Int.Ph.D)
> Prof. E.D.Jemmis' group (080-22933348)
> Inorganic and Physical Chemistry
> Indian Institute of Science
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
  Center for Molecular Modeling   --   University of Pennsylvania
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