[Wien] A basic question regarding atomic coordinates optimization

[shamik chakrabarti]

Dear Prof. Marks & Prof. Gavin,

                                    Thank you for your responses. I will go
through the study materials.

with kind regards,

On Mon, 4 Jul 2022 at 03:01, Laurence Marks <laurence.marks at gmail.com>
wrote:

> 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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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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