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<p><font face="Times New Roman">Currently too lazy to check, are the
data values x y z div (where div is the divisor)?</font></p>
<p><font face="Times New Roman">So (x y z)/div:</font><br>
</p>
<p>0.0. 0.0 0.0 0.0 => (0, 0, 0)/0 = undefined [1] <- If it is
not giving a divide by zero error [2], it sounds like the code is
able to handle it and may be setting any of these divisions to 0.<br>
</p>
<p>0.0. 0.0 0.0 1.0 => (0, 0, 0)/1 = (0, 0, 0) <- This may be
safer to use.</p>
<p>[1] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Division_by_zero">https://en.wikipedia.org/wiki/Division_by_zero</a><br>
</p>
[2]
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/392791">https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/392791</a><br>
<br>
<div class="moz-cite-prefix">On 8/3/2017 9:26 AM, fatima DFT wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAKwu9bAmK375Ygw2rdwJjUaaBwRp+nk5jTDG-QK4DmcfEhvNrA@mail.gmail.com">
<div dir="ltr">Thank you very much Sir.
<div>I feel relax now.</div>
<div>I did a heavy calculation using 0.0. 0.0 0.0 0.0 instead of
0.0. 0.0 0.0 1.0</div>
<div><br>
</div>
<div>So I was worried to repeat the calculation by fixing the
position with 0.0. 0.0 0.0 1.0.</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Aug 3, 2017 at 8:31 PM,
Laurence Marks <span dir="ltr"><<a
href="mailto:L-marks@northwestern.edu" target="_blank"
moz-do-not-send="true">L-marks@northwestern.edu</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Inlined
<div class="gmail_extra"><br>
<div class="gmail_quote"><span class="">On Thu, Aug 3,
2017 at 9:49 AM, fatima DFT <span dir="ltr"><<a
href="mailto:fatimadft5@gmail.com"
target="_blank" moz-do-not-send="true">fatimadft5@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">Dear Prof. Peter, Oleg and Marks,
<div><br>
</div>
<div>I have two queries for case.inM</div>
<div><br>
</div>
<div>First:</div>
<div><br>
</div>
<div>I stuck on case.inM file where I want to
fix the positions of the heavier atom for
which I do not want to relax the structure.</div>
</div>
</div>
</blockquote>
<div><br>
</div>
</span>
<div>A comment: fixing atoms does not do what people
think, in general it does not make the convergence
of QM methods faster (it can for CG). The
convergence depends upon the number and density of
the elastic eigenvectors (PORT) and the
elastic-electronic system (MSR1a).</div>
<span class="">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div><br>
</div>
<div>In one thread <a
href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg03285.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=-6101yYtzjIzQWcsyC0Zc5AQTUAs08Rf0kz5Ifefu7I&e="
target="_blank" moz-do-not-send="true">
Prof Peter</a> mentioned keeping 0 0 0 0
in the respective row of atom that I want to
constrain. But this four zeros means the
entire line should be zero</div>
<div><br>
</div>
<div>
<div>0.0 0.0 0.0 0.0 #Atom 1 Generated
by pairhess >>> Say it is for
La atom.</div>
</div>
<div><br>
</div>
<div>As per <a
href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg12403.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=0fcEvAFHmpT7ZahxBQYrqD0Xr0DEsgKPFE0Nk-fLeLM&e="
target="_blank" moz-do-not-send="true">
Prof Marks </a>and <a
href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_msg01858.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=lMntW40NGNoDrUMHYVU-vXvlVw2pGHikT4XpBt9gMhU&s=GJxC2Mi9-Fts6rULojSPz0X_acMQL2Oe5Ie7WXILcr0&e="
target="_blank" moz-do-not-send="true">
Prof. Oleg</a></div>
<div><br>
</div>
<div>The only first three number should be
zero</div>
<div><br>
</div>
<div>
<div>0.0 0.0 0.0 1.0 #Atom 1 Generated
by pairhess</div>
</div>
<div><br>
</div>
<div>Could you please clear my doubt that:</div>
<div><br>
</div>
<div>How the results will differ if I will use
"0.0 0.0 0.0 0.0 #Atom 1 Generated by
pairhess" instead of 0.0 0.0 0.0 1.0 ?</div>
</div>
</div>
</blockquote>
<div><br>
</div>
</span>
<div>I am 99% confident that they are equivalent. </div>
<span class="">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div><br>
</div>
<div>Second:</div>
<div><br>
</div>
<div>If I use "x pairhess" to generate the
case.inM then does it copy the case.inM
according to the structure files? I just
tested it for two different structures and
I saw two different kind of case.inM.</div>
</div>
</div>
</blockquote>
<div><br>
</div>
</span>
<div>Yes, different structures with different
symmetries have different symmetry constrained sites
so different case.inM. </div>
<span class="">
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div><br>
</div>
<div><br>
</div>
<div>Thank you in advance<br>
</div>
<div><br>
</div>
<div>regards</div>
<span class="m_6353122208383085134HOEnZb"><font
color="#888888">
<div>Fatima</div>
</font></span></div>
</div>
</blockquote>
</span></div>
<span class="HOEnZb"><font color="#888888"><br>
<br clear="all">
<div><br>
</div>
-- <br>
<div class="m_6353122208383085134gmail_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"
moz-do-not-send="true">www.numis.northwestern.edu</a> ; <span
style="font-size:12.8px">C<wbr>orrosion
in 4D: </span><a
href="http://MURI4D.numis.northwestern.edu"
style="font-size:12.8px"
target="_blank"
moz-do-not-send="true">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"
moz-do-not-send="true">www.cfw.org/100-<wbr>percent</a></div>
<div>Co-Editor, Acta Cryst A</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</font></span></div>
</div>
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