[DFTB-Plus-User] Forces in DFTB+

[Bálint Aradi]

> As I mentioned in my previous emails, I want to add the Current-Induced
> Force (the force on iAtom) in the getGradients() routin.
> my comments are:
> 
>        iAtom=18
>         open (unit = 1,file="data.force")
>         do ih=1,iAtom
>                 read(1,*) CIF(ih,1),CIF(ih,2),CIF(ih,3)
>         end do
>    


Please note, that derivs has a shape of (3, nAtom) and not (nAtom, 3) as
you use it! So you need

  read(1, *) CIF(1:3, ih)

  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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