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

[Dr. K. C. Bhamu]

Thank you Prof. Stefaan

Bhamu

On Wed, Nov 30, 2016 at 4:38 AM, Stefaan Cottenier <
stefaan.cottenier at ugent.be> wrote:

> 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
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>>> Belgium
>>>
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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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