[DFTB-Plus-User] Fragmented optimized structure

[Alessandro LANDI]

Dear Balint,
if you read the input file that I provided at the end of my previous
e-mail, you will notice that I already have included

Options {
  ShowFoldedCoords       =       Yes
}

in the input file, but still, I get a fragmented geometry. Any idea what is
going on?
I can provide my starting and optimized geometry if needed.


Best regards,
Alessandro







Il giorno gio 7 mag 2020 alle ore 09:47 Bálint Aradi via DFTB-Plus-User <
dftb-plus-user at mailman.zfn.uni-bremen.de> ha scritto:

> Dear Alessandro,
>
> > Problem is, I need to reconstruct the "connected" molecules starting
> > from the fragments obtained after the optimization, to perform other
> > calculations on them. Does the DFTB+ suite provide a utility to do this?
>
> You could specify ShowFoldedCoords = Yes in the Option block, which
> would always fold the coordinates into the central cell, even if atoms
> move over the boundary.
>
> 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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-- 
Alessandro Landi, Assegnista di Ricerca
Dipartimento di Chimica e Biologia "Adolfo Zambelli"
Università degli Studi di Salerno
Via Giovanni Paolo II, 132 - 84084 - Fisciano (SA)
Phone number 089969390
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