[DFTB-Plus-User] waveplot - memory corruption

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Thu Oct 11 16:09:57 CEST 2012

Dear Rodrigo,

On 10/08/2012 10:57 AM, R.Perez Garcia wrote:
> No, I am afraid modifying the NrOfCachedGrids does not work for me.
> I tried from 1 to 20 in both machines. In teh cluster until 8 it is
> "aborted" after the box conversion into Bohrs (thank you Dr. Nénon) and
> for the rest te error still "memory corruption"...
> Thank you for your kind help.

 Looking more in detail at you input, it is the wfc file which is
corrupt. You use only "p" orbitals for Si and S in your input, while the
wfc file contains orbitals up to d for those two elements. If you delete
the according shells from the wfc file, the program runs fine.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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