[CP2K-user] [CP2K:11253] Goedecker-Teter-Hutter (GTH) pseudopotentials

[Ahad Ali Khan]

Thanks for the clarification.

On Tue, 12 Feb 2019, 2:48 p.m. Tiziano Müller <tiziano... at chem.uzh.ch
wrote:

>
> On 12.02.19 10:04, ahadal... at gmail.com wrote:
> > Can someone elaborate me the difference between the when defining the
> element:
> >
> > Cu GTH-PADE-q11 GTH-LDA-q1
>
> This does not seem right. Did you truncate/augment it when copy/paste'ing?
>
> >
> > Cu GTH-PADE-q11 GTH-LDA-q11
> >
> > Cu GTH-PADE-q11 GTH-LDA-q19
> >
> > In pseudopotentials database.
>
> The number after the `q` describes the number of valence electrons in
> that pseudopotential and should match the basis set being used in the
> calculation.
>
> The names after the element are aliases.
>
> Example:
>
>    Cu GTH-PADE-q11 GTH-LDA-q11 GTH-PADE GTH-LDA
>
> ... can be referenced in your calculation with one of the following:
>
>    POTENTIAL GTH-PADE-q11
> or
>    POTENTIAL GTH-LDA-q11
> or
>    POTENTIAL GTH-PADE
> or
>    POTENTIAL GTH-LDA
>
> If there are multiple pseudopotentials for the same element and
> functional, there is usually one (and only one) which has an alias
> without the '-q??'.
>
> > And how to know which one is appropriate while calculating energy and
> forces.
>
> Which one to use depends on your type of calculation and the structure
> you are trying to simulate. The larger the number of electrons, the more
> computationally expensive your calculation will be.
>
> Best,
> Tiziano
>
> --
> Tiziano Müller
> University of Zurich
> Department of Chemistry
> Winterthurerstrasse 190
> CH-8057 Zürich
>
> Tel: +41 44 63 54234
> www.chem.uzh.ch
> tiziano... at chem.uzh.ch
>
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