cholesky error during wave function optimization

Ali RNAlo... at
Wed Mar 26 15:32:28 UTC 2008

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?


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