[DFTB-Plus-User] quantum dots and DFTB

[Elio Physics]

Dear Balint,

Thank you for your reply. I will use the (C) option. Regarding the DFTBp version, I might be using an old version of DFTBp indeed..I will try downloading and installing a newer version.

Regards
________________________________
From: DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> on behalf of Bálint Aradi <aradi at uni-bremen.de>
Sent: Tuesday, February 8, 2022 8:14 PM
To: dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Subject: Re: [DFTB-Plus-User] quantum dots and DFTB

Dear Elio,

>  1. do we use a supercell (S) for the gen file putting a large vacuum
>     distance in all directions or so we treat it as a cluster (C)?

If you have a non-periodic system, you should use the cluster (C)
boundary condition. That's simpler and is not subject to artefacts due
to the artificial periodicity.

>  2.   I am trying to optimize the structure using the LBFGS method but I
>     keep getting an error:
>
>    "-> Invalid driver 'LBFGS'
> Path: dftb_in/Driver
> Line: 28-31 (File: dftb_in.hsd)"

That's rather strange as it should work. However, based on the output
you present, can it be, that you use some old version of DFTB+? (Check
the version number printed in the header). If yes, please switch to the
current stable version.

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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