<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">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">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">
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<div dir="ltr">Dear Prof. Peter, Oleg and Marks,
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<div>I have two queries for case.inM</div>
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<div>First:</div>
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<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">
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<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">
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>
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<div>0.0 0.0 0.0 0.0 #Atom 1 Generated by pairhess >>> Say it is for La atom.</div>
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<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">
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">
Prof. Oleg</a></div>
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<div>The only first three number should be zero</div>
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<div>0.0 0.0 0.0 1.0 #Atom 1 Generated by pairhess</div>
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<div>Could you please clear my doubt that:</div>
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<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">
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<div>Second:</div>
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<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">
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<div>Thank you in advance<br>
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<div>regards</div><span class="m_6353122208383085134HOEnZb"><font color="#888888">
<div>Fatima</div>
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</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">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">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-<wbr>percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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