[CP2K:149] recommended basis set and potential files for quickstep/cp2k

[Matthias Krack]

Hi,

I recommend to use the actual pseudopotential database file GTH_POTENTIALS
from the Goedecker pseudopotential database
 
 http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/cp2k
 
This file is automatically generated in turn of each database update run 
and thus it is the most recent version of the GTH_POTENTIALS database 
file. Occasionally, I copy this file to the cp2k tree 

 cp2k/tests/QS/GTH_POTENTIALS

since many people don't know about the pseudopotential database.

If you are looking for (GTH) basis sets I would firstly check the

 cp2k/tests/QS/GTH_BASIS_SETS

file. It contains the basis sets which were used e.g. for the
Quickstep review paper and other applications. Next I would
check the file BASIS_SET, if you haven't found a proper basis
set in GTH_BASIS_SETS.

For all-electron calculations you may use any Gaussian basis set
you like, but you need to convert it to the Quickstep format which
is not that difficult. However, I would firstly check the database
file

 cp2k/tests/QS/EMSL_BASIS_SETS

which provides already many popular all-electron basis sets in a
format ready to be used with CP2K/Quickstep.

Matthias

On Thu, 5 Jul 2007, Axel wrote:

> 
> hi everybody!
> 
> in the current cp2k cvs tree there are a number of (pseudo)potential
> and
> basis set database files and to me (and i assume this the same for
> most
> 'non-developer' users of cp2k) it seems always a bit confusing which
> one
> to pick for a new project (or some simple tests), since there is
> essentially
> no information on which set of files to prefer.
> 
> how about having a canonical location of for recommended (default)
> pseudopotential and basis set database files, e.g. uploaded here in
> this googe group? of course people who know what they are doing,
> can always pick something else, but for the reset it would be much
> easier to have 'the one big file' around that covers all 'normal'
> cases.
> 
> axel.
> 
> 
> > 
> 

Dr. Matthias Krack
Computational Science
Department of Chemistry and Applied Biosciences
ETH Zurich
USI-Campus, via G. Buffi 13
6900 Lugano
Switzerland

Phone: +41 (0)58 666 48 05 (direct)
       +41 (0)58 666 48 00 (secretary)
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Email: kr... at phys.chem.ethz.ch
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