[DFTB-Plus-User] Scalapack operation failed

[Bálint Aradi]

Dear Alessandro,

The error message indicates, that the overlap matrix was not positive
definite and, therefore, could not be Cholesky decomposed.

The geometry seems to be OK, the smallest distance being ca. 0.9
Anström. So, yy guess would be then, that something is wrong with the
SK-files (e.g. using inconsistent SK-files within one calculation). As
your input indicates that you use the 3ob set which does not have Si,
though, maybe you mixed different incompatible sets with each other?

Best regards,

Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b-aradi/


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