[CP2K:1683] TPSS pseudopotential

Juerg Hutter hut... at pci.uzh.ch
Tue Dec 23 12:57:55 CET 2008


Hi

there are currently on TPSS-specific pseudopotentials available.
We use the PBE pseudos instead.
Be warned that tau-functionals might show bad convergence,
especially for systems with low density regions.

regards

Juerg

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Tue, 23 Dec 2008, Alex Kargovsky wrote:

>
> Hi to all,
>
> I'm searching for a pseudopotential for TPSS calculations. Has anyone done it for H, C,
> N and O? Is PBE pp (which is used in  J. VandeVondele et al. J.Chem.Phys. 122, 014515 (2005)) a reasonable choice for TPSS
> calculation or better use another pp?
>
> Thanks in advance,
> Alex Kargovsky
> Faculty of Physics
> Moscow State University
>
>
> >
>



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