[Wien] A basic question regarding atomic coordinates optimization

[Laurence Marks]

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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