[DFTB-Plus-User] Why the Borg-0-1 parameter set gives a negative repulsive potential value?

[Daniel Massote]

Dear Yen,

I think this set is not fitted for clusters, but for surfaces and 
nanotubes. Check the description inside the file.

Daniel Massote

Em 03/18/2014 10:40 PM, Peter Yen escreveu:
> Dear DFTB users
> I am recently calculating the boron cluster using the updated Borg-0-1 
> set.
> this is what i obtained
>
>  Energy H0:                      -18.7377446328 H -509.879974 eV
>  Energy SCC:                       0.0191313122 H  0.520589 eV
>  Total Electronic energy:        -18.7186133206 H -509.359384 eV
>  Repulsive energy:                -3.0082889554 H  -81.859707 eV
>  Total energy:                   -21.7269022760 H -591.219092 eV
>  Total Mermin free energy:       -21.7269107158 H -591.219321 eV
>
> As you can see the repulsive energy is "negative".  This doesn't 
> happens when using the mastsc-0-3 set for Boron. Is anything wrong 
> with the parameters. I think that repulsive energy is negative is 
> unphyiscal, right?
>
>
>
>                      Best
>                      Yen
>
> -- 
> Research Assistant,Physics
> Department,NCU,Taiwan
>
>
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