cholesky error during wave function optimization

[Rad]

This is indeed a frustrating problem. Sometimes I get around by
nudging the coordinates slightly and other times tweaking the cutoff.
Sometimes I give up and settle for lower basis set. Turning of the
flag doesn't help at all. If you can
get away witht the calculation of the property of interest as an
isolated molecule then some of these aug* basis work without cholesky
error.

Cheers
Rad

On Mar 26, 12:12 pm, Matthias <matthia... at psi.ch> wrote:
> Ali,
>
> that's a common problem. Just search this group for "cholesky error".
>
> Matthias
>
> On Mar 26, 4:32 pm, Ali <RNAlo... at gmail.com> wrote:
>
>
>
> > Dear CP2K users,
>
> > I have been trying to do a single point calculation an anionic system
> > with 126 atoms with a *fairly* large basis set: aug-DZVP-GTH, but keep
> > getting this error:
>
> > ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor  0
> > err=-300  condition FAILED at line 116 .
>
> > The calculation works with DZVP-GTH and also works with aug-DZVP-GTH
> > with a 39 atom system.
>
> > Any suggestions on what I might try to prevent this error?
>
> > Ali- Hide quoted text -
>
> - Show quoted text -