[Wien] Large scale problem

[César de la Fuente]

Dear Prof. Blaha,

In my case and for nowadays, it must be a hopeless problem without reducing
some-how the size of the unit cell or by increasing to infinity the number
of cores. 
My system is metallic, magnetic and has vacuum, with access for now to 512
cores.

Thank you so much!!!!

Sincerely, 
C. de la Fuente

-----Mensaje original-----
De: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha
Enviado el: jueves, 14 de marzo de 2013 9:01
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Large scale problem

Divide-conquer methods need a "localized" basis set (like a short range
LCAO). Plane wave methods cannot do this.

One can probably do 3000 atoms/cell on a machine with 1000 cores.
It depends on the type of atoms/systems.

However, you should think twice about your specific system and which method
to use.

WIEN2k is a very general program, which can treat all atoms from H - U,
insulators/metals; non-magnetic/magnetic, ..... with highest precision.

If your system contains only C,H,O,N,Si, ..., is an insulator and
non-magnetic, other methods which are tailored to such systems and sacrify a
little the accuracy, can be way more efficient (orders of magnitude !).

On 03/13/2013 10:08 AM, César de la Fuente wrote:
> Dear all,
>
> I was wondering if anybody knows a method to implement a large scale 
> problem (about 3000-10000 atoms or more) within wien2k (for being 
> executed in a reasonable of time)? It is known that the executing time 
> scales roughly as N^3, where N is the number of atoms.
>
> To be more specific...
>
> Can Wien2k implement methods as for example LS3DF (Linear scale 
> three-dimensional fragment) method which it is based on the 
> "divide-and-conquer" scheme?
>
> Thanks in advance for the comments...
>
> Dr. César de la Fuente.
> Depto. de Física de la Materia Condensada.
> Edificio Torres-Quevedo
> EINA-Universidad de Zaragoza.
> C/María de Luna 3, 50018-Zaragoza (SPAIN).
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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