[CP2K-user] [CP2K:11253] Goedecker-Teter-Hutter (GTH) pseudopotentials
Tiziano Müller
tiziano... at chem.uzh.ch
Tue Feb 12 09:48:22 UTC 2019
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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