[Wien] A basic question regarding atomic coordinates optimization

[Gavin Abo]

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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