[DFTB-Plus-User] SCC Error

[Bálint Aradi]

Dear Georgeta,

> Does anyone explain me please, why when I try to do a SCC calculation in
> ZnO flat case, I get this error message?
> 
> "!!! FAILED :   Pointer Array Allocation
> !!! ERR. NR.:  41
> !!! FILE:     
> /panfs/roc/groups/6/dumitric/cungurea/DFTB-ha/helix/prg_dftb/../lib_dftb/periodic.F90
> !!! LINE NR.:  781"

Short answer: Probably because your system does not have enough memory.
DFTB+ tried to allocate an array, which just failed apparently.

Longer answer: Hard to say why, as you did not provide any more details
about your system (especially its size). Probably, your cell is very
asymmetric.

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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