[DFTB-Plus-User] ERR. NR.: 41 Array allocation and kpoints
Nénon Sébastien
s.nenon at ism.u-bordeaux1.fr
Fri Feb 11 11:47:13 CET 2011
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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