[DFTB-Plus-User] Eigenvector file output

[Bálint Aradi]

Dear Gautam,

unfortunately we do not have an option to restrict the eigenvectors 
which are written, yet.

As a quick & dirty hack, you might change the loops

iEig = 1, nOrb

in lines 420 and 435 in mainio.F90 accordingly. (I assume you use the 
MPI-parallel version of the code. You have to change both loops 
simultaneously as one is for the lead node and the other for the 
follower nodes.)

Best regards,

Bálint



On 01.06.23 15:57, Gautam Jha wrote:
> Dear DFTB+ community,
> 
> 
> I have a doubt regarding printing the eigenvectors of a 
> DFTB+ calculation. My systems have 5000 atoms and printing eigenvectors 
> of all the bands is quite computationally expensive. Is there any way to 
> print the eigenvectors of some specific bands rather than all bands?
> 
> 
> Kind regards,
> 
> Gautam Jha
> 
> TU Dresden
> 
> 
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-- 
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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