cholesky error during wave function optimization

[Matthias]

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