[Wien] A basic question regarding atomic coordinates optimization

[Laurence Marks]

I need to rewrite the README. Having just looked at it fresh, it has pieces
from multiple releases hashed together in a way that few (perhaps none) can
understand.

The PowerPoint at http://www.numis.northwestern.edu/Presentations/MSR1a.pptx
Is better, but it has no words!

Best at the moment is to read the most recent paper on the Predictive
mixing.
https://doi.org/10.1021/acs.jctc.1c00630

Maybe next week...

--
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, 3:09 PM Laurence Marks <laurence.marks at gmail.com>
wrote:

> You should look at README_10.8, also at
> http://www.wien2k.at/reg_user/textbooks/README_10.8.pdf
>
> Unfortunately the one that Gavin cited is for constrained optimization,
> which is useful for finding barriers although still a little experimental.
> It does not give information on the structure optimization using MSR1a.
> (PORT is different; for that look up "quasi-Newton optimization".)
>
> For reference, in some respects MSR1, MSR1a and PORT are AI. They are not
> simple.
>
> --
> 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, 2:59 PM Gavin Abo <gabo13279 at gmail.com> wrote:
>
>> Not sure if it helpful or not, but should it be, there was a thread of
>> posts related to force minimization back in March of 2021, in it you can
>> see it references a "README_Constraints.pdf":
>>
>> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html
>>
>> The README_Constraints.pdf appears to be identical to the "Constraint
>> structure optimization (pdf)" link which is on the WIEN2k webpage among
>> other structure optimization documentation (Structure optimization-notes,
>> Notes on the mixer, ...):
>>
>> http://www.wien2k.at/reg_user/textbooks/
>>
>> Kind Regards,
>> Gavin
>> WIEN2k user
>>
>> On 7/3/2022 1:26 PM, shamik chakrabarti 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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>
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