[CP2K:9740] SCF error about cholesky decomposition failed

[Tiziano Müller]

Dear Junbo

https://www.cp2k.org/faq:cholesky_decomp_failed

If that does not help, please include the relevant part of your output
and also the input file if possible since a Cholesky decomposition is
used in different parts of CP2K and the error message alone is usually
not specific enough to pinpoint the culprit.

Best regards,
Tiziano

On 28.11.2017 12:52, luju... at gmail.com wrote:
> Dear all experts,
>     I encoutered a SCF problem when doing MD in CP2K. The error
> information is: Cholesky decomposition failed. Matrix ill conditioned?
> This error occurs in the SCF process. What is the reason of this
> problem? And How can I solve this problem?
>     Best regards,
>     Junbo
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch