[Wien] Why I am getting total forces as partial forces in mBJ

[Stefaan Cottenier]

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
Center for Molecular Modeling (CMM) &
Department of Materials Science and Engineering (DMSE)
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