[DFTB-Plus-User] SCC Error

[Georgeta Ungureanu]

Dear Dr. Bálint Aradi

Thank you for your e-mail. I checked the input file if there is any problem
with my geometry and seems to be ok.
Then after i removed some files, I submitted the job again and it worked.
Seems that it was the memory problem.

Best regards,
Georgeta

On Fri, Sep 12, 2014 at 1:43 AM, Bálint Aradi <aradi at uni-bremen.de> wrote:

> 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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