<div dir="ltr">Dear Sir,<div><br></div><div> Thank you so much. I got the points.</div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 13 Jun 2020 at 13:34, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">By volume on the w2web page, are you referring to the estimated actual <br>
optimized volume (or lattice constants) given by the Equation of State <br>
fit(s) such as by Birch-Murnaghan seen in the post at [1]? As you have <br>
probably read in the post [2] or noticed, the case.struct files from "x <br>
optimize" do not contain the structure parameters for the estimated <br>
actual optimized volume. Therefore, you have to take the fitted <br>
structure parameters and enter them in StructGen for example to create <br>
the optimized struct file unless you specified a very dense set of <br>
structure changes in "x optimize" around the energy minimum, usually <br>
pinpointed from a previous "x optimize" using a course set of structure <br>
changes, in which taking the struct file closest to the minimum <br>
approximately gives the same parameters as that from a fit. There was a <br>
previous example given for one of the cases [3] that might help with <br>
other cases. If you know Fortran, I think it was <br>
SRC_optimize/optimize.f that contained the code on how the input <br>
structure parameters are changed by "x optimize" to become the output <br>
struct files. It your looking for fit results outside of w2web, those <br>
seem to be found in the case.outputeos* files [4-6]. Hopefully [1-12] <br>
will be helpful to you on the topic of structure optimization.<br>
<br>
[1] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16043.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16043.html</a><br>
[2] <a href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014835.html" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-June/014835.html</a><br>
[3] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10071.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10071.html</a><br>
[4] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15957.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15957.html</a><br>
[5] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08565.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08565.html</a><br>
[6] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14372.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14372.html</a><br>
[7] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02002.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02002.html</a><br>
[8] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06932.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06932.html</a><br>
[9] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02859.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02859.html</a><br>
[10] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09397.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09397.html</a><br>
[11] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html</a><br>
[12] <br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17347.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17347.html</a><br>
<br>
On 6/12/2020 11:14 PM, shamik chakrabarti wrote:<br>
> Dear All,<br>
> I am sending the LiNiNbO4_ca_initial.struct file which <br>
> is obtained after volume optimization with a:b:c =constant. Also I am <br>
> sending LiNiNbO4_ba_initial.struct which is obtained after c/a <br>
> optimization with constant volume and b/a. Both the structures are <br>
> showing same unit cell volume as ~ 2144 bohr^3 as I have obtained in <br>
> my calculation where as the printed volume in the w2web page obtained <br>
> after c/a optimization is 2058.7690 bohr^3 which is different than <br>
> the actual optimized volume we have obtained. Please comment on this.<br>
><br>
> with regards,<br>
><br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>