<div dir="ltr">So, it does not effect the results if one uses all zeros in respective row or zero at first three places (x, y, z) and 1.0 at the last place. Correct?<div><br></div><div><br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Aug 4, 2017 at 12:52 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">It is NOT a divisor ! (does not make sense here). Depending on the method the 4th value is not used or is eg. a friction term for damped newton dynamics.<span class=""><br>
<br>
On 08/04/2017 02:26 AM, Gavin Abo wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Currently too lazy to check, are the data values x y z div (where div is<br>
the divisor)?<br>
<br>
So (x y z)/div:<br>
<br>
0.0. 0.0 0.0 0.0 => (0, 0, 0)/0 = undefined [1] <- If it is not giving a<br>
divide by zero error [2], it sounds like the code is able to handle it<br>
and may be setting any of these divisions to 0.<br>
<br>
0.0. 0.0 0.0 1.0 => (0, 0, 0)/1 = (0, 0, 0) <- This may be safer to use.<br>
<br>
[1] <a href="https://en.wikipedia.org/wiki/Division_by_zero" rel="noreferrer" target="_blank">https://en.wikipedia.org/wiki/<wbr>Division_by_zero</a><br>
<br>
[2]<br>
<a href="https://software.intel.com/en-us/forums/intel-fortran-compiler-for-linux-and-mac-os-x/topic/392791" rel="noreferrer" target="_blank">https://software.intel.com/en-<wbr>us/forums/intel-fortran-compil<wbr>er-for-linux-and-mac-os-x/<wbr>topic/392791</a><br>
<br>
On 8/3/2017 9:26 AM, fatima DFT wrote:<br>
</span><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
Thank you very much Sir.<br>
I feel relax now.<br>
I did a heavy calculation using 0.0. 0.0 0.0 0.0 instead of 0.0. 0.0<br>
0.0 1.0<br>
<br>
So I was worried to repeat the calculation by fixing the position with<br>
0.0. 0.0 0.0 1.0.<br>
<br>
On Thu, Aug 3, 2017 at 8:31 PM, Laurence Marks<br></span><span class="">
<<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a> <mailto:<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.e<wbr>du</a>>> wrote:<br>
<br>
Inlined<br>
<br>
On Thu, Aug 3, 2017 at 9:49 AM, fatima DFT <<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a><br></span><span class="">
<mailto:<a href="mailto:fatimadft5@gmail.com" target="_blank">fatimadft5@gmail.com</a>>> wrote:<br>
<br>
Dear Prof. Peter, Oleg and Marks,<br>
<br>
I have two queries for case.inM<br>
<br>
First:<br>
<br>
I stuck on case.inM file where I want to fix the positions of<br>
the heavier atom for which I do not want to relax the structure.<br>
<br>
<br>
A comment: fixing atoms does not do what people think, in general<br>
it does not make the convergence of QM methods faster (it can for<br>
CG). The convergence depends upon the number and density of the<br>
elastic eigenvectors (PORT) and the elastic-electronic system<br>
(MSR1a).<br>
<br>
<br>
In one thread Prof Peter<br></span>
<<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=" rel="noreferrer" target="_blank">https://urldefense.proofpoint<wbr>.com/v2/url?u=http-3A__www.<wbr>mail-2Darchive.com_wien-<wbr>40zeus.theochem.tuwien.ac.at_<wbr>msg03285.html&d=DwMFaQ&c=yHlS0<wbr>4HhBraes5BQ9ueu5zKhE7rtNXt_<wbr>d012z2PA6ws&r=U_T4PL6jwANfAy4r<wbr>nxTj8IUxm818jnvqKFdqWLwmqg0&m=<wbr>lMntW40NGNoDrUMHYVU-vXvlVw2pGH<wbr>ikT4XpBt9gMhU&s=-6101yYtzjIzQW<wbr>csyC0Zc5AQTUAs08Rf0kz5Ifefu7I&<wbr>e=</a>><span class=""><br>
mentioned keeping 0 0 0 0 in the respective row of atom that I<br>
want to constrain. But this four zeros means the entire line<br>
should be zero<br>
<br>
0.0 0.0 0.0 0.0 #Atom 1 Generated by pairhess >>> Say<br>
it is for La atom.<br>
<br>
As per Prof Marks<br></span><span class="">
<<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=" rel="noreferrer" target="_blank">https://urldefense.proofpoint<wbr>.com/v2/url?u=http-3A__www.<wbr>mail-2Darchive.com_wien-<wbr>40zeus.theochem.tuwien.ac.at_<wbr>msg12403.html&d=DwMFaQ&c=yHlS0<wbr>4HhBraes5BQ9ueu5zKhE7rtNXt_<wbr>d012z2PA6ws&r=U_T4PL6jwANfAy4r<wbr>nxTj8IUxm818jnvqKFdqWLwmqg0&m=<wbr>lMntW40NGNoDrUMHYVU-vXvlVw2pGH<wbr>ikT4XpBt9gMhU&s=0fcEvAFHmpT7Za<wbr>hxBQYrqD0Xr0DEsgKPFE0Nk-fLeLM&<wbr>e=</a>>and<br>
Prof. Oleg<br>
<<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=" rel="noreferrer" target="_blank">https://urldefense.proofpoint<wbr>.com/v2/url?u=http-3A__www.<wbr>mail-2Darchive.com_wien-<wbr>40zeus.theochem.tuwien.ac.at_<wbr>msg01858.html&d=DwMFaQ&c=yHlS0<wbr>4HhBraes5BQ9ueu5zKhE7rtNXt_<wbr>d012z2PA6ws&r=U_T4PL6jwANfAy4r<wbr>nxTj8IUxm818jnvqKFdqWLwmqg0&m=<wbr>lMntW40NGNoDrUMHYVU-vXvlVw2pGH<wbr>ikT4XpBt9gMhU&s=GJxC2Mi9-<wbr>Fts6rULojSPz0X_acMQL2Oe5Ie7WXI<wbr>Lcr0&e=</a>><br>
<br></span><span class="">
The only first three number should be zero<br>
<br>
0.0 0.0 0.0 1.0 #Atom 1 Generated by pairhess<br>
<br>
Could you please clear my doubt that:<br>
<br>
How the results will differ if I will use "0.0 0.0 0.0 0.0<br>
#Atom 1 Generated by pairhess" instead of 0.0 0.0 0.0 1.0 ?<br>
<br>
<br>
I am 99% confident that they are equivalent.<br>
<br>
<br>
Second:<br>
<br>
If I use "x pairhess" to generate the case.inM then does it<br>
copy the case.inM according to the structure files? I just<br>
tested it for two different structures and I saw two different<br>
kind of case.inM.<br>
<br>
<br>
Yes, different structures with different symmetries have different<br>
symmetry constrained sites so different case.inM.<br>
<br>
<br>
<br>
Thank you in advance<br>
<br>
regards<br>
Fatima<br>
<br>
<br>
<br>
<br>
--<br>
Professor Laurence Marks<br>
"Research is to see what everybody else has seen, and to think<br>
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------------------------------<wbr>------------------------------<wbr>--------------<br>
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