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

Ben Hourahine benjamin.hourahine at strath.ac.uk
Fri Feb 11 12:41:38 CET 2011


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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