[DFTB-Plus-User] Error allocating memory

[Pasan Henadeera]

Dear Bálint,

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
}

Could this have been where the memory allocation increased?

If so, how should the band structure along a given k-path be evaluated?


Thank you

On Thu, 6 Jan 2022 at 00:57, Bálint Aradi <aradi at uni-bremen.de> wrote:

> Dear Pasan,
>
> I wondering, where the rather big allocation comes from. Do you have
> many k-points in your system? (Usually, for such big systems a
> Gamma-only calculation is sufficient).
>
> Best regards,
>
> Bálint
>
> On 05.01.22 15:57, Pasan Henadeera wrote:
> > Dear developers and users,
> >
> > In order to check if DFTB+ can be used to evaluate the system sizes
> > relevant for my study within the available computational resources, I
> > tried to do a bulk simulation for Si. Initially I started with 64 atoms,
> > which went perfectly well. However when I increased my system size to
> > 1728 atoms, I received the following error message
> >
> > In file
> > '/mnt/scratch/aradi/gnu-mkl/dftb+/src/dftbp/dftbplus/initprogram.f90',
> > around line 4665: Error allocating 294107480064 bytes: Cannot allocate
> > memory
> >
> > Does this happen because I am working with the executable without
> > compiling DFTB+ on my system. Also, I have only 32GB of memory in my
> system.
> >
> >
> >
> > Thank you
> > --
> > Best regards
> > Pasan Henadeera
> >
> > _______________________________________________
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> > DFTB-Plus-User at mailman.zfn.uni-bremen.de
> >
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> >
>
>
> --
> 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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