[DFTB-Plus-User] ERR. NR.: 41 Array allocation and kpoints

[Nénon Sébastien]

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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> > 
> > 
>