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

[Peter Yen]

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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