[CPMD-list] Platinum input

[Juerg Hutter]

Hi

if you want to simulate metals you might be better off
using pwscf (www.pwscf.org) or Abinit (www.abinit.org).

If you want to stick with CPMD, have a look into the
examples directory, there are some examples for metals.

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Tue, 29 May 2007, Leandro Moreira de Campos Pinto wrote:

> Dear people,
>
> I'm new in simulations and I would like some help. Anybody could help
> me to set a simple input for a platinum unit cell? I want to optimize
> the geometry, calculate the fermi energy, obtain the DOS projections
> etc.
>
> Regards,
>
> Leandro
>
>
> -- 
> **************************************************
> * Leandro Moreira de Campos Pinto                *
> * Grupo de Eletrocatálise e Reações Superficiais *
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> * lmoreira at fc.unesp.br                           *
> * http://www.fc.unesp.br/grupo_dafc              *
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