cholesky error during wave function optimization

[Ali]

Yea I hear you. Turning CHOLESKY off didn't work for me either. I've
managed to benchmark my calculation with a smaller system with 10
waters using aug* but the moment I go any higher, it gives me the same
error. Oh well..

Ali

On Mar 26, 4:13 pm, Rad <rad.... at arl.army.mil> wrote:
> 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 -