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

[Nénon Sébastien]

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