cholesky error during wave function optimization

[Ali]

Thanks Juerg. Let me try this and then let you know..

Ali

On Mar 31, 2:50 pm, Juerg Hutter <hut... at pci.uzh.ch> wrote:
> Hi
>
> I assume you have tried the following switches
>
> in SCF
> CHOLESKY OFF
> EPS_EIGVAL  0.000001 (or 0.00001 etc)
>
> in QS
> EPS_DEFAULT 1.e-14
> MAP_CONSISTENT
>
> In this case you can try to get the problem reproduced
> with a small system and send us the input.
> You might also want to try one of the basis sets from
> cp2k/tests/QS/BASIS_MOLOPT
>
> regards
>
> Juerg
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
> On Mon, 31 Mar 2008, Ali 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 -