Ok, Sir, I will read it. Thank you On Mon, 4 Jul 2022 at 01:09, Laurence Marks <laurence.ma...@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 <shamik15041...@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 >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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