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

[Stefaan Cottenier]

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" <kcbhamu85 at gmail.com> 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 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
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>>>
>> --
>> 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:
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>>
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>>
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>
>
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Sent from a tiny keyboard. Please excuse my brevity.
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