[CPMD-list] Is there any adapted BLYP-USPP for silicon?

[Juerg Hutter]

Hi

you can mix USPP' and norm-conserving PP in CPMD.
The cutoff for Si with NC PP is at most 20 Ry, so there
is no need to use USPPs.

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.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Sat, 27 May 2006, osirixu-cpmd at yahoo.com.cn wrote:

> Dear cpmders,
>
>    Is there any adapted 'ultra-soft'
> BLYP-PSEUDOPOTENTIAL for silicon?
> I just found a silicon USPP using PBE as DFT
> (Si_VDB_PBE_NLCC.psp) in
> your homepage yet.
>
>    Btw, is it a good idea to firstly use a USPP to
> equilibrate the
> system, (e.g. doing geometry optimization and
> CLASSICAL MD), and then
> re-optimize it using a corresponding norm-conserving
> pseudopotential?
>
>    Best Wishes!
>
>       Rex
>    May 27, 2006
>
>
>
> ___________________________________________________________
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