[DFTB-Plus-User] Error allocating memory

[Bálint Aradi]

> 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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