TOT or FOR will not affect the mBJ calculation. It affects the force output
lines only, which you discard anyway.
Stefaan
"Dr. K. C. Bhamu" schreef op 30 november 2016 13:26:55
CET:
>Thank you Prof. Stefaan
>I applied your answer and got what you said.
>In case of my original BJ case I have FO
Thank you Prof. Stefaan
I applied your answer and got what you said.
In case of my original BJ case I have FOR in case.in2 while in other three
mBJ case I have TOT in case.in2 file.
My last question in this regards: As in case of PBE (-fc) we have FOR in
the last cycle and if we start mBJ from her
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
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 a
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