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.ma...@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.ma...@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 <gabo13...@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 >>> >>> _______________________________________________ >>> 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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