cholesky error during wave function optimization
Ali
RNAlo... at gmail.com
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?
Ali
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