[DFTB-Plus-User] ERR. NR.: 41 Array allocation and kpoints
Nénon Sébastien
s.nenon at ism.u-bordeaux1.fr
Fri Feb 11 14:16:45 CET 2011
Thank you very much, it works now.
In fact I didn't know this option!
Regards
S. Nénon
> > Hello,
> >
> > it looks like you may have run out of system memory. Try running
> > 'top' during the original working run, as the memory is approximately
> > proportional to the number of k-points used. If this is
> > the problem then the input option 'MinimiseMemoryUsage' will help, as
> > the default code behaviour is to store data for all k-points in memory,
> > and this will switch to partly using disk storage.
> >
> > Regards
> >
> > Ben
> >
> > Nénon Sébastien wrote:
> > > Dear DFTB users,
> > >
> > > I'm actally doing some calculations to get the DOS of a system.
> > >
> > > I tried to increase the kpoints number. If I try this kpoints matrix, it works well:
> > >
> > > KPointsAndWeights = SupercellFolding {
> > > 2 0 0
> > > 0 2 0
> > > 0 0 2
> > > 0.5 0.5 0.5
> > > }
> > >
> > > It works too with 3 as diagonal element, and 0.0 as BZ points.
> > >
> > > But if I change it to:
> > >
> > > KPointsAndWeights = SupercellFolding {
> > > 4 0 0
> > > 0 4 0
> > > 0 0 4
> > > 0.5 0.5 0.5
> > > }
> > >
> > >
> > > I have the following error in the .log file:
> > >
> > > !!! FAILED : Array Allocation
> > > !!! ERR. NR.: 41
> > > !!! FILE: /mnt/local/aradi/trash/dftb+_snapshot-081217_src/prg_dftb/dftb+.F90
> > > !!! LINE NR.: 222
> > >
> > > The studied system is exactly the same, and I just modified the KPointsAndWeights in the input file.
> > >
> > > What can I do?
> > >
> > > Thank you by advance.
> > >
> > > Best regards
> > >
> > >
> > >
> > >
> > >
> > > S. Nénon
> > >
> > > _______________________________________________
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> > > DFTB-Plus-User at dftb-plus.info
> > > http://www.dftb-plus.info/mailman/listinfo/dftb-plus-user
> >
> >
>
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