[Wien] A basic question regarding atomic coordinates optimization

[shamik chakrabarti]

Ok, Sir, I will read it. Thank you

On Mon, 4 Jul 2022 at 01:09, Laurence Marks <laurence.marks at gmail.com>
wrote:

> Please read the documentation that comes with the mixer.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Sun, Jul 3, 2022, 2:26 PM shamik chakrabarti <shamik15041981 at gmail.com>
> wrote:
>
>> Dear Wien2k users,
>>                               I have a basic question. When the force at
>> each atom is calculated & compared with the cut-off values ( ~ 2 mRy/a.u.)
>> & if the force at each atom is found to be larger than the cut-off values,
>> the shifting of atomic coordinates occurs for searching equilibrium. Now,
>> here the question arises:
>>
>> *How did the algorithm know which way to proceed? *
>>
>> For volume optimization, we fed the data of the lattice parameters & the
>> code performs the calculation on the same. But during force minimization,
>> we did not feed the values of atomic coordinates apart from the initial
>> values, still the code search for new atomic coordinates spontaneously? Is
>> it AI?
>>
>> Looking forward to your reply
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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