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<p>Since I haven't ran many hexagonal optimizations, I probably
cannot provide as good of advice as some of the others in the list
likely could.</p>
<p>My first piece of advice would be to mention which particular
package you used for your optimization. optimize, optimize_abc,
or 2DRoptimize?</p>
<p>From the looks of it, it is likely the 2DRoptimize. In other
words, it could be easier when the reader doesn't have to guess or
infer at what was used.</p>
<p>Changing the percentage for altering the structure until you find
the minimum energy point as you have stated should be the correct
procedure.</p>
<p>Looking at the energy vs volume I believe typically worked better
for cubic structures (e.g. volume of a^3, where a=b=c).</p>
<p>So, you might try looking at energy vs c/a to see if that works
better or not for finding the minimum energy point for your
calculation case.</p>
<p>If optimize was used and option (5) VARY A and C (2D-case)
(tetragonal or hexagonal lattice) was selected, I believe it will
ask for a percent change of the c/a ratio. If I recall correctly,
w2web has an energy vs c/a plot selection that you could try using
when option (5) is selected for the optimize program. I think
there is also a parabolfit_lapw script that can help analyze the
different degrees of freedom for a hexagonal structure (2 lattice
parameters: a and c). Based on the WIEN2k usersguide, it looks
like a and c when using the optimize_abc package can be controlled
by the -d X argument with X needing to be the replaced with the
amount of change as a number value (in percent).</p>
<p>It looks like the hexagonal example in the 2Doptimize (pdf) at
[1], if that is what you were following, takes inputs for both a
volume change and c/a change as I see in the document:</p>
<p>*******Start for volume changes*******</p>
<p>Do you want to use default parameters ?(y/n)</p>
<p>(-10%,-5%,0,5%,10%)<br>
</p>
<p>y<br>
</p>
<p>******* Start for c/a changes*******</p>
<p>(-4%, -2%,0,2%,4%)</p>
<p>y</p>
<p>In the above, the default is -10 to 10% in 5% increments.<br>
</p>
<p>From your description, it looks like you changed the volume from
-30% to 20%. However, it doesn't look like you mention which
increments you took between them. Also, is it safe or dangerous to
assume that you took the default for the c/a changes?<br>
</p>
<p>Let's say a physical atom has a radius, <i>r</i>.</p>
<p>If you view the struct file for the structure in XCrySDen, if you
see <i>r</i>, surface of the ball, of one atom (e.g., Hf) touch
or overlap the <i>r</i> of another atom (e.g., O), then you have
a bad struct file. You would have to fix the lattice constants or
lattice angles. For example, that might happen if the lattice
constants are entered in the struct file in the wrong units [2,3].<br>
</p>
<p>If you saw the recent post at [4], you might have read how the
muffin-tin radius (RMT) > <i>r</i> has radial functions less
the RMT and plane waves greater than RMT.</p>
<p>Perhaps you have also seen Figure 1 at [5] or Figure 1 in [6]
illustrating the muffin-tin and interstitial regions.</p>
<p>The 'NN' - overlapping spheres error will happen when the RMT of
two atoms touch or overlap each other.</p>
<p>If you have lattice parameters that you are not needing to
optimize [7], it is likely straightforward setting 0% in setrmt
during initialization of the calculation.</p>
<p>However, when doing a lattice parameter optimization you could
adjust the percentage to reduce the RMT [8] for trying to avoid
later on overlapping sphere errors. You might recall when you
went through the TiC tutorial in the WIEN2k 23.1 usersguide on
page 17 [9] it used 3% for that example.<br>
</p>
<p><br>
</p>
[1] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06323.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06323.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012330.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012330.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22739.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22739.html</a><br>
[5] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/lapw/index.html">http://susi.theochem.tuwien.ac.at/lapw/index.html</a><br>
[6] <a class="moz-txt-link-freetext" href="https://arxiv.org/abs/2004.10728v1">https://arxiv.org/abs/2004.10728v1</a><br>
[7]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17074.html</a><br>
[8]
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-May/028064.html">http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-May/028064.html</a><br>
[9] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a>
<p><br>
</p>
Hopefully that helps and best regards,<br>
Gavin<br>
WIEN2k user<br>
<br>
<div class="moz-cite-prefix">On 8/22/2023 4:04 PM, Pranjal Nandi
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:AS5PR07MB100842033AD0548D591003D11AB1FA@AS5PR07MB10084.eurprd07.prod.outlook.com">
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<div class="WordSection1">
<p class="MsoNormal"><span style="color:black">Dear Sir, <o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:black">Thank you for the
tip. I have used it and am carrying on the calculations. I
need further guidance.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:black">As far as my
understanding goes, I should keep changing the percentage
till the time I don’t see a minimum energy point (a curve
whose either side should be higher, but till now I am only
getting a straight line) in the plot of energy vs volume.
For the first few calculations, I changed the volume from
-20 to 20% and found that -20 is has the minimum energy.
Then when I change it from -30 to -10 (to see -30 has lower
energy or not), I get the error
</span><span
style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white">grep:
lapw2*.<em><span
style="font-family:"Arial",sans-serif;font-style:normal">error</span></em>: <em><span
style="font-family:"Arial",sans-serif;font-style:normal">No
such file or directory exists (probably ghost bands are
occurring at -30).</span></em></span><span
style="color:black"><o:p></o:p></span></p>
<p class="MsoNormal"><em><span
style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal"><o:p> </o:p></span></em></p>
<p class="MsoNormal"><em><span
style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal">So
next what I think I should do is redo the initialisation
and run scf with the minimum energy struct file obtained
in the earlier optimisation and don’t change the structure
suggested by sgroup and again repeat the optimisation on
this struct file so that I can check if loweing the volume
more than -20 can minimise the energy (I will start with
-10 to 0 as the existing structure is already -20). <o:p></o:p></span></em></p>
<p class="MsoNormal"><em><span
style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal"><o:p> </o:p></span></em></p>
<p class="MsoNormal"><em><span
style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal">However,
now I am getting the error 'NN' - overlapping spheres,
which I will try to fix it (if free you may comment on
this too but I guess I may find a thread addressed to this
error). <o:p></o:p></span></em></p>
<p class="MsoNormal"><em><span
style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white;font-style:normal"><o:p> </o:p></span></em></p>
<p class="MsoNormal"><em><b><span
style="font-size:10.5pt;font-family:"Arial",sans-serif;color:black;background:white">But
my question is that am I going in the right direction
with the optimisation procedure?</span></b></em><b><span
style="color:black"><o:p></o:p></span></b></p>
<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="color:black">Thank you for
your help once again.
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="color:black"><o:p> </o:p></span></p>
<div>
<p class="MsoNormal"><span
style="color:black;mso-ligatures:none;mso-fareast-language:EN-IN">With
warm regards,<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="color:black;mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal</span><span
style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;color:black;mso-ligatures:none;mso-fareast-language:EN-IN"><o:p></o:p></span></p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div
style="border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal"><b><span
style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-US">From:</span></b><span
style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"
lang="EN-US"> Wien
<a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> <b>On
Behalf Of </b>Gavin Abo<br>
<b>Sent:</b> Friday, August 18, 2023 5:06 AM<br>
<b>To:</b> <a class="moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a><br>
<b>Subject:</b> Re: [Wien] Volume optimization and Eloss
function.<o:p></o:p></span></p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<p>If the structure is still hexagonal after the substitution,
the starting point could be section "5.3 Structure
optimization" on lattice parameter optimization starting on
page 87 in the WIEN2k 23.1 (or 23.2) usersguide [1].<span
style="mso-ligatures:none;mso-fareast-language:EN-IN"><o:p></o:p></span></p>
<p>There you should see that you may select between two
different packages.<o:p></o:p></p>
<p>If using <b>optimize</b>, there is:<o:p></o:p></p>
<p>[5] VARY A and C (2D-case) (tetragonal or hexagonal lattice)<o:p></o:p></p>
<p>Or if using <b>optimize_abc_lapw</b>, there is:<o:p></o:p></p>
<p>optimize_abc -t 2<o:p></o:p></p>
<p>After that, if the structure contains any free positions for
atomic position optimization, then there is section "5.3.2
Minimization of internal parameters" on page 91 of the
usersguide [1].<o:p></o:p></p>
<p>Yes, case.eloss is for the loss function [2]. On slide 9 in
[3], it looks to be showing that case.epsilon contains the
real and imaginary parts for the complex dielectric tensor and
case.sigmak contains the real and imaginary parts for the
optical conductivity.<o:p></o:p></p>
<p class="MsoNormal">[1] <a
href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdfhttp:/www.wien2k.at/reg_user/textbooks/usersguide.pdf"
moz-do-not-send="true">
http://www.wien2k.at/reg_user/textbooks/usersguide.pdfhttp://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
[2] Slide 22: <a
href="http://www.wien2k.at/events/ws2006/Optics_Vienna_April_2006.pdf"
moz-do-not-send="true" class="moz-txt-link-freetext">
http://www.wien2k.at/events/ws2006/Optics_Vienna_April_2006.pdf</a><br>
[3] <a
href="http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf"
moz-do-not-send="true" class="moz-txt-link-freetext">
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/optic_handout.pdf</a><o:p></o:p></p>
<p><o:p> </o:p></p>
<div>
<p class="MsoNormal">On 8/17/2023 11:23 AM, Pranjal Nandi
wrote:<o:p></o:p></p>
</div>
<blockquote style="margin-top:5.0pt;margin-bottom:5.0pt">
<p class="MsoNormal">Dear All,<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">I have an issue with 2 different parts
(not related to each other). They are as follows.<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<ol style="margin-top:0in" type="1" start="1">
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l1 level1 lfo3">I am
having a hard time in getting a hcp structure of HfO0.7
(or Hf605 which is close to 0.7). Therefore, what I have
done is that I have downloaded the hcp structure of HfPo
and substituted the Po with Oxygen. <br>
<br>
Now, I want to do the structural and volumetric relaxation
so that I have the stable relaxed structure of HfO0.7. I
did read the guidebook but I need guidance on what should
be the correct order of optimisation (I am lost as I can’t
understand from which optimisation I should start). <br>
<br>
<br>
<o:p></o:p></li>
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l1 level1 lfo3">In the
eloss programme, which part of the function does the
eloss, epsilon and sigmak correspond to ? I guess eloss =
energy loss function, epsilon = real part of the
dielectric function , sigmaK = imaginary part of the
dielectric function. Am I right?<o:p></o:p></li>
</ol>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">Looking forward to your kind guidance. <o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal">Thank you.<o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN">With
warm regards,</span><o:p></o:p></p>
<p class="MsoNormal"><span
style="mso-ligatures:none;mso-fareast-language:EN-IN">Pranjal</span><o:p></o:p></p>
<p class="MsoNormal"><span
style="font-size:1.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> </span><o:p></o:p></p>
<p class="MsoNormal"><span
style="font-size:12.0pt;font-family:"Calibri Light",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"> </span><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
<p class="MsoNormal"><span
style="font-family:"Calibri",sans-serif;mso-ligatures:none;mso-fareast-language:EN-IN"><br>
<br>
</span><span
style="font-size:7.5pt;font-family:"Arial",sans-serif;color:#999999;mso-ligatures:none;mso-fareast-language:EN-IN">Aquest
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<o:p></o:p></span></p>
</blockquote>
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