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<p><font face="Times New Roman">As I recall, NEWT may need to be
specified in case.inM for </font><font face="Times New Roman">min_lapw
(mini) to do that [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16213.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16213.html</a>
].</font></p>
<p><font face="Times New Roman">Though, when constraining of atomic
positions makes sense [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10622.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10622.html</a>
,
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08729.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08729.html</a>
].<br>
</font></p>
<p>Since "run -min" can avoid bad point [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10459.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10459.html</a>
] and can be faster than mini_lapw [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html</a>
], it seems unfortunate that the constraint feature is not yet
implemented for that.<br>
</p>
<div class="moz-cite-prefix">On 5/19/2018 6:54 AM, Peter Blaha
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:d2894e3b-e78b-0eb9-099d-e0221f61e87b@theochem.tuwien.ac.at">I
have not used them for a couple of years now, but they should of
course work using min_lapw.
<br>
<br>
They are not yet implemented in run -min
<br>
<br>
Am 18.05.2018 um 22:56 schrieb Laurence Marks:
<br>
<blockquote type="cite">Dear All,
<br>
<br>
Has anyone used extensively the constraint options in mini (I
have not, and did not write it). I am not 100% certain that it
will always work.
<br>
<br>
-- <br>
Professor Laurence Marks
<br>
"Research is to see what everybody else has seen, and to think
what nobody else has thought", Albert Szent-Gyorgi
<br>
<a class="moz-txt-link-abbreviated" href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a>
<a class="moz-txt-link-rfc2396E" href="http://www.numis.northwestern.edu"><http://www.numis.northwestern.edu></a> ; Corrosion in 4D:
MURI4D.numis.northwestern.edu
<a class="moz-txt-link-rfc2396E" href="http://MURI4D.numis.northwestern.edu"><http://MURI4D.numis.northwestern.edu></a>
<br>
Partner of the CFW 100% program for gender equity,
<a class="moz-txt-link-abbreviated" href="http://www.cfw.org/100-percent">www.cfw.org/100-percent</a> <a class="moz-txt-link-rfc2396E" href="http://www.cfw.org/100-percent"><http://www.cfw.org/100-percent></a>
<br>
Co-Editor, Acta Cryst A
<br>
</blockquote>
</blockquote>
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