recommended basis set and potential files for quickstep/cp2k

Axel akoh... at
Thu Jul 5 17:18:50 UTC 2007

hi everybody!

in the current cp2k cvs tree there are a number of (pseudo)potential
basis set database files and to me (and i assume this the same for
'non-developer' users of cp2k) it seems always a bit confusing which
to pick for a new project (or some simple tests), since there is
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'


More information about the CP2K-user mailing list