[DFTB-Plus-User] Fragmented optimized structure

[Bálint Aradi]

Dear Alessandro,

> 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
> }

Sorry, I've overlooked that. Can it be, that your starting geometry is
not folded into the central cell? DFTB+ foolds the cell by ensuring,
that all coordinates are between 0 and 1 (if you convert the absolute
cartesian coordinates into fractional ones). If your starting system
does not satisfy this condition, the first folding will move the atoms.

But actually, probably setting ShowFoldedCoords to No would be what you
are actually looking for. Then, DFTB+ won't fold anything, so the
absolute coordinates should remain close to the original ones (provided
the relaxation is not big).

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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