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

[Ben Hourahine]

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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-- 
     Dr. B. Hourahine, SUPA, Department of Physics,
   University of Strathclyde, John Anderson Building,
          107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk
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