[DFTB-Plus-User] Eigenvector file output

[Gautam Jha]

Dear Balint,


Thank you so much for your reply and help. I also tried changing the loop and before I was trying to change the loop one by one and I was getting some errors but now I have tried simultaneously and it is working fine.


Kind regards,

Gautam Jha



________________________________
Von: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> im Auftrag von Bálint Aradi <aradi at uni-bremen.de>
Gesendet: Freitag, 2. Juni 2023 08:10:44
An: dftb-plus-user at mailman.zfn.uni-bremen.de
Betreff: Re: [DFTB-Plus-User] Eigenvector file output

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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