<div dir="ltr">Dear Prof. Marks & Prof. Gavin,<div><br></div><div> Thank you for your responses. I will go through the study materials.</div><div><br></div><div>with kind regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 4 Jul 2022 at 03:01, Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div dir="auto">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.<div dir="auto"><br></div><div dir="auto">The PowerPoint at <a href="http://www.numis.northwestern.edu/Presentations/MSR1a.pptx" rel="noreferrer" target="_blank">http://www.numis.northwestern.edu/Presentations/MSR1a.pptx</a></div><div dir="auto">Is better, but it has no words!</div><div dir="auto"><br></div><div dir="auto">Best at the moment is to read the most recent paper on the Predictive mixing.</div><div dir="auto"><a href="https://doi.org/10.1021/acs.jctc.1c00630" target="_blank">https://doi.org/10.1021/acs.jctc.1c00630</a></div><div dir="auto"><br></div><div dir="auto">Maybe next week...<br><br><div dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jul 3, 2022, 3:09 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" rel="noreferrer" target="_blank">laurence.marks@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="auto"><div dir="auto"><div dir="auto">You should look at README_10.8, also at <a href="http://www.wien2k.at/reg_user/textbooks/README_10.8.pdf" rel="noreferrer noreferrer" target="_blank">http://www.wien2k.at/reg_user/textbooks/README_10.8.pdf</a></div><div dir="auto"><br></div>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".)</div><div dir="auto"><br></div><div dir="auto">For reference, in some respects MSR1, MSR1a and PORT are AI. They are not simple.<br><br><div dir="auto">--<br>Professor Laurence Marks<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jul 3, 2022, 2:59 PM Gavin Abo <<a href="mailto:gabo13279@gmail.com" rel="noreferrer noreferrer noreferrer" target="_blank">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>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":<br>
</p>
<p><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html</a></p>
<p>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, ...):<br>
</p>
<p><a href="http://www.wien2k.at/reg_user/textbooks/" rel="noreferrer noreferrer noreferrer noreferrer" target="_blank">http://www.wien2k.at/reg_user/textbooks/</a></p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div><br>
</div>
<div>On 7/3/2022 1:26 PM, shamik chakrabarti
wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,
<div> 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:</div>
<div><br>
</div>
<div><b>How did the algorithm know which way to proceed? </b></div>
<div><br>
</div>
<div>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?</div>
<div><br>
</div>
<div>Looking forward to your reply</div>
<div><br>
</div>
<div>with regards,<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>