[DFTB-Plus-User] Scalapack operation failed

[Alessandro LANDI]

Dear Bálint,
thank you for your reply, I was able to fix the problem following your
suggestion


Best regards,
Alessandro



Il giorno lun 29 giu 2020 alle ore 22:33 Bálint Aradi <aradi at uni-bremen.de>
ha scritto:

> 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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-- 
Alessandro Landi, Assegnista di Ricerca
Dipartimento di Chimica e Biologia "Adolfo Zambelli"
Università degli Studi di Salerno
Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
Phone number 089969390
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