<div dir="ltr">Dear Prof. Gavin,<div><br></div><div> Thank you for your reply. But my question is whether it is wrong to do optimization by following the procedure below (as I have already done a calculation with the following line);</div><div><br></div><div><span class="gmail-im" style="color:rgb(80,0,80)"><div> runsp_lapw -orb -ec 0.0001</div> <br></span> min -I -j "runsp_lapw -orb -I -fc 1.0 -i 40 " <br></div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 23 Jun 2020 at 10:37, 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">
<div>
<p>The WIEN2k 19.1 usersguide [1] on page 67 under section 5.1.4
has:<br>
</p>
<p>-dm -> calculate the density matrix (when -so is set,
but -orb is not)</p>
<p>That seems to indicate that the -dm needs -so to work (e.g.,
runsp_lapw -dm -so). If you use "runsp_lapw -dm -orb", the
program will probably ignore the -dm switch and run fine.
However, if you care about proper usage it would seem to be "runsp
-orb" without the -dm based on that description in the usersguide.<br>
</p>
<p>On 21 June 2020, it looks like it was advised in the post [2] to
use -min [3,4]. Based on that, you might want to reconsider your
use of the min_lapw optimize.job line (min -I -j "run_lapw -I -fc
1.0 -i 40 ") in your email below.<br>
</p>
<p>It looks like it would be fine to use for -orb [5,6] and spin
polarization, in optimize.job for simultaneous optimization of
lattice parameters and atomic positions [7], the following line:<br>
</p>
<p>runsp_lapw -orb -ec 0.0001 -cc 0.01 -fc 1 -min<br>
</p>
<p>However, if you encounter convergence problems, you might have to
take the advice [8,9] to try a crude convergence followed by a
more refined convergence such as:</p>
<p>runsp_lapw -orb -ec 0.1 -cc 0.01 -fc 4<br>
save_lapw -d ${i}PreMin<br>
runsp_lapw -orb -ec 0.0001 -cc 0.001 -fc 1 -min<br>
</p>
<font face="Times New Roman">[1]
<a href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a></font><br>
<font face="Times New Roman">[2]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20232.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20232.html</a></font><br>
<font face="Times New Roman">[3]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13712.html</a></font><br>
<font face="Times New Roman">[4]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18055.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18055.html</a></font><br>
[5]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18844.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18844.html</a><br>
[6]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19278.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19278.html</a><br>
[7]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18071.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18071.html</a><br>
[8]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17228.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17228.html</a><br>
[9]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18069.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18069.html</a><br>
<div><br>
</div>
<div>On 6/22/2020 7:40 AM, shamik
chakrabarti wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">Dear Wien2k users,<br>
<div> Whether this is the correct
approach for editing optimize.job to run simultaneous force
optimization with <b>-dm -orb and spin polarization</b> <b>on</b>;</div>
<div><br>
</div>
<div> runsp_lapw -dm -orb -ec 0.0001</div>
<br>
min -I -j "run_lapw -I -fc 1.0 -i 40 "<br>
<br>
<div> # run_lapw -ec 0.0001 # -p -it -cc 0.01 -fc 1 -min </div>
<div><br>
</div>
<div>Looking forward to your response in this regard.</div>
<div><br>
</div>
<div>with regards,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 21 Jun 2020 at 18:45,
shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</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">
<div dir="ltr">Should I edit the optimize.job file by the
following way;
<div><br>
</div>
<div> runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -fc 1 -min</div>
<div><br>
</div>
<div>to run simultaneous optimization of force with -dm -orb
switch on</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 21 Jun 2020 at
13:16, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</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">
<div dir="auto">Thank you Sir. Your advice will be
helpful.
<div dir="auto"><br>
</div>
<div dir="auto">With regards ,</div>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, Jun 21, 2020,
12:50 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</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">YES ! Force
optimization is MUCH more important than anything
else. <br>
Lattice parameters are usually well known from
experiment (and more <br>
accurate than DFT), but atomic positions are often NOT
well known <br>
experimentally.<br>
<br>
Exception: Some structures like NaCl have "fixed
positions by symmetry". <br>
So you have to find out yourself, if you have forces.<br>
<br>
How to do: Simply edit optimize.job and activate the
-min switch in <br>
the run_lapw line.<br>
<br>
ad 2): If your minimum is close enough to one of your
relaxed structures: no<br>
However, whenever you change a,b or c, do a force
optimization.<br>
<br>
On 6/21/20 9:01 AM, shamik chakrabarti wrote:<br>
> Dear Wien2k users,<br>
> <br>
> I have two queries;<br>
> <br>
> (1) Should we have to do force minimization
*simultaneously* for each <br>
> step (a) V optimization, (b) c/a optimization,
(c) b/a optimization for <br>
> a orthorhombic crystal?<br>
> <br>
> (2) After a, b, c optimization should we have to
do force minimization <br>
> again? (I think yes!)<br>
> <br>
> with regards,<br>
> <br>
> -- <br>
> Dr. Shamik Chakrabarti<br>
> Research Fellow<br>
> Department of Physics<br>
> Indian Institute of Technology Patna<br>
> Bihta-801103<br>
> Patna<br>
> Bihar, India<br>
> <br>
> _______________________________________________<br>
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> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX:
+43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" rel="noreferrer" target="_blank">blaha@theochem.tuwien.ac.at</a>
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</blockquote>
</div>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<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>
</blockquote>
</div>
<br clear="all">
<div><br>
</div>
-- <br>
<div dir="ltr">
<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>
</blockquote>
<blockquote type="cite"></blockquote>
</div>
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</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>