[DFTB-Plus-User] Error allocating memory

[Pasan Henadeera]

Dear Bálint,

Thank you for the clarification.

On Thu, 6 Jan 2022 at 13:18, Bálint Aradi <aradi at uni-bremen.de> wrote:

> > Yes, simply a gamma only calculation would be sufficient. However I
> > defined a k path to check if the band structure can be calculated. For
> > that, I used the following keywords:
> >
> > KPointsAndWeights = Klines{
> > # Set of k points
> > }
>
> DFTB+ keeps the eigenvectors for all k-points in the memory, so that its
> memory consumption goes up linearly with the nr. of k-points. I'd
> suggest to make separate calculations for small pieces of the k-lines.
> Alternetively, you may use a parallel calculation with groups, where you
> distribute the memory need over several nodes.
>
> 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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-- 
Best regards
Pasan Henadeera
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