<div dir="ltr">I am currently working on adding linear constraints to MSR1a [1]. Hence I would like to know about how/if people have used them with mini, so I can make it compatible.<div><br></div><div>Or...try and design it so it has a better interface. Adding a long string of numbers to case.constraint is not very user friendly, but someone might have written some interface code to make it simpler.</div><div><br></div><div>[1] Ax=b, where A is a matrix, b a vector and x are the positions.</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, May 19, 2018 at 9:58 AM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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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="m_505355925330460138moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg16213.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=gz0516Zph5a7Ffkf0sZ5B3S7cn3Ejf2HEJlXDrtKc5M&e=" target="_blank">
https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16213.html</a> ].</font></p>
<p><font face="Times New Roman">Though, when constraining of atomic positions makes sense [
<a class="m_505355925330460138moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10622.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=7YA6_-9C9QVosCeCMk2ot9_ma0DYrobvECCvFv-G1is&e=" target="_blank">
https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg10622.html</a> , <a class="m_505355925330460138moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg08729.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=VR5AN1Og89oM5Lr-CXYieuYuxAETh8q-hwGQNEjK1Sc&e=" target="_blank">
https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg08729.html</a> ].<br>
</font></p>
<p>Since "run -min" can avoid bad point [ <a class="m_505355925330460138moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg10459.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=lpoqymkvDKXFSwzCoLBdpRF3StBHg1BMLV2MHKE5ocU&e=" target="_blank">
https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg10459.html</a> ] and can be faster than mini_lapw [
<a class="m_505355925330460138moz-txt-link-freetext" href="https://urldefense.proofpoint.com/v2/url?u=https-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg13712.html&d=DwMDaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=0njbyFe0IetCmaaTqdl8Lm9Yo1wSvfcFl9WRcA-zmLY&s=_GwAH8YUbjASpMPjlHg01BOsE9FRutKZvph2v0rDdOA&e=" target="_blank">
https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg13712.html</a> ], it seems unfortunate that the constraint feature is not yet implemented for that.<br>
</p><span class="">
<div class="m_505355925330460138moz-cite-prefix">On 5/19/2018 6:54 AM, Peter Blaha wrote:<br>
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</span><blockquote type="cite"><span class="">
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>
</span><blockquote type="cite"><span class="">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
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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