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

[Dr. K. C. Bhamu]

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 here in the same directory, then
should we set back TOT?

As per my understanding the mBJ case will not depend on TOT or FOR option
as in case of mBJ we do not apply -fc.


Sincerely
Bhamu


------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Wed, Nov 30, 2016 at 3:13 AM, Stefaan Cottenier <
stefaan.cottenier at ugent.be> wrote:

>
> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> en at zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
> Stefaan Cottenier
> Center for Molecular Modeling (CMM) &
> Department of Materials Science and Engineering (DMSE)
> Ghent University
> Tech Lane Ghent Science Park – Campus A
> building 903
> BE-9052 Zwijnaarde
> Belgium
>
> check my MOOCs:
> http://www.hyperfinecourse.org
> http://www.compmatphys.org
>
> my conference talks on Youtube: http://goo.gl/P2b1Hs
> for China: http://i.youku.com/cottenierlectures
>
> http://molmod.ugent.be
> http://www.ugent.be/ea/dmse/en
> email: stefaan.cottenier at ugent.be
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> en at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20161130/4178e63a/attachment.html>