cholesky error during wave function optimization

[Matt W]

Hi,

are you running periodic systems?  If you're running non-periodic are
you leaving enough vacuum?  Are you using OT?

It's also very likely you have linear dependencies in you basis set
using the larger augmented basis sets - have you tried using the
augmented set on the atoms that need it and more contracted functions
on other atoms (I've no idea about your system)?

Matt

On Mar 31, 7:30 pm, Ali <RNAlo... at gmail.com> wrote:
> 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 -