[DFTB-Plus-User] waveplot - memory corruption
balint.aradi at bccms.uni-bremen.de
Thu Oct 11 16:09:57 CEST 2012
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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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