Whether or not total rather than partial forces are printed, is controlled by the TOT (only partial forces) or FOR (total forces) keyword in the first few lines of case.in2. The -fc switch changes TOT to FOR for the last iteration.

With PBE, only the lines with total forces are relevant. For mBJ, the force info is printed, but has no meaning.

Stefaan


Op 30/11/2016 om 11:51 schreef Dr. K. C. Bhamu:
Dear Experts

I have done PBE calculation (5% rmt reduction) with -fc 1 and the
forces on the Oxygen atom become sufficiently small.

Then I did mBJ (0,1,2,3 options) calculation (without -fc as mBJ is
potential) and what I see is the total forces are showing as partial
forces. However the forces are zero on Ag and Al while ~-68-70 on
Oxygen.
I know from my past discussion that the forces in both cases will
differ but the two word
:FOR003:   1.ATOM       xxx       xxx       xxx       xxxx total forces
in case of PBE (-fc 1)
:FOR001:   1.ATOM       xx       xxx       xxx      xxx partial forces
in case of PBE (-fc 1) +mBJ.

In the original BJ potential I am getting total forces at the end not
the partial forces.

Is it ok?


Sincerely
Bhamu
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Stefaan Cottenier
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