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

Matthias Krack kr... at phys.chem.ethz.ch
Fri Jul 6 07:39:11 UTC 2007


I recommend to use the actual pseudopotential database file GTH_POTENTIALS
from the Goedecker pseudopotential database
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 


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

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


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

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


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


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

Phone: +41 (0)58 666 48 05 (direct)
       +41 (0)58 666 48 00 (secretary)
Fax:   +41 (0)58 666 48 17

Email: kr... at phys.chem.ethz.ch
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