[DFTB-Plus-User] Band structure calculations for pentacene (2x2x2) supercell

[Bálint Aradi]

On 12/07/2012 06:32 PM, Bhatt, Mahesh wrote:
> Dear all,
> I got the following error for bans structure calculations using DFTB+ for pentacene and C60 (2x2x2) supercells; however, there is no problem with their unit cells.

 If not advised otherwise, DFTB+ tries to keep all Hamiltonians (for all
k-points) in the memory. Apparently, that exceeds the capacity of your
computer. Use 'MinimiseMemoryUsage = Yes' in the Option {} section to
override this behaviour.

 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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