Dear all,
> Siesta is designed for very large systems where, usually, the number of
> symmetries is very small, so it can't use them
This is not entirely true! Using constraints you can force to have
symmetrical relaxations. This issue was discussed in this e-mail list some
weeks ago. I think Emilio Artacho suggested to look at Lev Kantorovich's
SIESTA tool which is indeed very useful. Please, search on the
SIESTA-list.
Yours,
Adam
> On 13/06/2007, at 9:05, Zoya Shah wrote:
>
> >Dear everyone
> >I just have a question regarding symmetries. Is it possible to use the
> >advantage of symmetries of molecules and particles in order to reduce the
> >number of particles in SIESTA? If so, have any of you done this before?
> >Best regards
> >Zoya
> >
> >
>
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Dr. Gali Ádám Adam Gali, PhD
Budapesti Műszaki és Department of Atomic Physics,
Gazdaságtudományi Egyetem, Budapest University of Technology and
Atomfizika Tanszék Economics
Budapest, Budafoki út 8., 1111 Budafoki út 8., H-1111, Budapest,
Hungary
telefon: 463-1580 telephone: [36]-(1)-463-1580
fax: 463-4357 fax: [36]-(1)-463-4357
e-mail: [EMAIL PROTECTED]
http://www.fat.bme.hu/homepages/galia/index.en.html
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