recommended basis set and potential files for quickstep/cp2k
Axel
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.
Matthias Krack
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
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)
Fax: +41 (0)58 666 48 17
Email: kr...@phys.chem.ethz.ch
URL: http://www.phys.chem.ethz.ch