[DFTB-Plus-User] Problems with Ni-Ni parameter set

[Bálint Aradi]

> The only parameters for nickel I could found are those from the 
> trans3d set. The short description accompanying that set states that 
> it was developed to simulate biological systems. Thus, I guess that 
> parameters for nickel should reproduce well some results for Ni(II) 
> within bio-inorganic systems.
> In other words, it is not strange that you are unable to find the 
> expected lattice constant for bulk nickel.
> Regards,
> 

 Yes, it is as Reinaldo says. This set was never tested for bulk
systems. So, there is a good chance, the the repulsive potential is too
long ranged, giving strange effects in bulk.

Best regards,

   Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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