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<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 class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20952.html">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 class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/">http://www.wien2k.at/reg_user/textbooks/</a></p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user<br>
<div class="moz-cite-prefix"><br>
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<div class="moz-cite-prefix">On 7/3/2022 1:26 PM, shamik chakrabarti
wrote:<br>
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<blockquote type="cite"
cite="mid:CAA+63+pjrBEBNWPLmY=theoGrm_yqp6V1w+JLoxZEu3UTcy01Q@mail.gmail.com">
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<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" class="gmail_signature"
data-smartmail="gmail_signature">
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<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
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