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<p>DFT-D3 is a method for van der Waals interactions, which are not
well described by GGA or mBJ. It has nothing to do with SO, ....<br>
</p>
<p>If you have optimized your system in PBE and it "works", you
don't need DFT-D3 (which is anyway often problematic for heavier
atoms or TMs).<br>
</p>
<div class="moz-cite-prefix">Am 20.06.2023 um 11:02 schrieb Burhan
Ahmed:<br>
</div>
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cite="mid:CF3ED819-5612-48A1-AC42-4CBE39A25AC5@hxcore.ol">
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<p class="MsoListParagraph">Yes,</p>
<ol style="margin-top:0in" type="a" start="1">
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo1">I have
optimized the bulk cell (with PBE) without so or mbj </li>
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo1">The slab is
constructed from the optimized cell. I have generated a
supercell 1x1x2 with a vacuum of 40ang and from that a slab
of 6ql (quintuple layers) is generated. The space group then
changes from 166-R3m to 164-p3m1 keeping the same hexagonal
cell. </li>
<li class="MsoListParagraph"
style="margin-left:0in;mso-list:l0 level1 lfo1">After that I
have minimized the internal atomic position (relaxation)
using msr1 method as available in wine2k code. </li>
</ol>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Now my question is that, I want to
calculate the band structure for the slab with SO coupling.
The steps I have mentioned are the correct one or I have to
use the DFT-D3 correction. If DFT-D3 is a must one for the
topological band structure then what modification/new steps
required for the calculation. </p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Regards<o:p></o:p></p>
<p class="MsoNormal">Burhan Ahmed<o:p></o:p></p>
<p class="MsoNormal"><b>Research Scholar, AUS <o:p></o:p></b></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div
style="mso-element:para-border-div;border:none;border-top:solid
#E1E1E1 1.0pt;padding:3.0pt 0in 0in 0in">
<p class="MsoNormal" style="border:none;padding:0in"><b>From:
</b><a href="mailto:laurence.marks@gmail.com"
moz-do-not-send="true">Laurence Marks</a><br>
<b>Sent: </b>Tuesday, June 20, 2023 9:48 AM<br>
<b>To: </b><a href="mailto:wien@zeus.theochem.tuwien.ac.at"
moz-do-not-send="true">A Mailing list for WIEN2k users</a><br>
<b>Subject: </b>Re: [Wien] Calculation of surface state
using lmbj potential with SO coupling.</p>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<p class="MsoNormal">A very basic question for you -- what
is your surface structure? In general, just taking the
bulk and cutting it is wrong (too lazy).</p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Before what you said:</p>
</div>
<div>
<p class="MsoNormal">a) Optimize the volume of the bulk
cell with your functional of choice, no so or mbj.</p>
</div>
<div>
<p class="MsoNormal">b) Create a representative (e.g.
valence neutral) surface slab using the 2D lattice
parameters in the surface plane from a).</p>
</div>
<div>
<p class="MsoNormal">c) Optimise the internal positions
(-min) as there will be some relaxation. Again no so or
mbj. Check that you have, for instance, an insulator.
You may have to recreate the surface if you did it
wrong. Depending on case you will use run_lapw,
runsp_c_lapw or runsp_lapw. Adding DW is optional.</p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Then start with adding mbj & so
on. You have to keep your fingers crossed that the
structure from c) is a valid representation, since you
cannot optimize positions with so & mbj.</p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Depending upon care, 50% probability
that you surface structure will be different from
nature.</p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal">--<br>
Professor Laurence Marks (Laurie)<br>
Department of Materials Science and Engineering,
Northwestern University<br>
<a href="http://www.numis.northwestern.edu"
moz-do-not-send="true">www.numis.northwestern.edu</a><br>
"Research is to see what everybody else has seen, and
to think what nobody else has thought" Albert
Szent-Györgyi</p>
</div>
</div>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<div>
<p class="MsoNormal">On Tue, Jun 20, 2023, 07:02 Burhan
Ahmed <<a href="mailto:burhan.ahmed@aus.ac.in"
moz-do-not-send="true" class="moz-txt-link-freetext">burhan.ahmed@aus.ac.in</a>>
wrote:</p>
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<div>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">Dear
experts, I am having a compact cluster with 100gb
RAM, 36 cores and 12 TB SATA hard disk with
CentOS.</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">I
want to calculate the band structure at the
surface of topological insulator. Below are the
steps I have used for the detailed calculation.</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">After
initialization, I run a pbe scf using </p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">“run_lapw
-p -ec 0.0001 -cc 0.001 -NI”</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">Save
the result using </p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">“save_lapw
<b>pbe</b>”</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">In
the next step </p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">“init_so_lapw”
( took the default parameters, magnetization is 0
0 1)</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">“Init_nl_vdw
“ (kernel type 1)</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">“init_mbj_lapw”</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">“run_lapw
-p -so -i 1 -NI”</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">“save_lapw
<b>mbj</b>”</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">“init_mbj_lapw”</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">Took
the selection 2 for surface calculation, and lmbj
for potential </p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">And
finally I run “run_lapw -p -lmbj -so -ec 0.0001
-cc 0.001 -i 999 -NI”</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">And
then I save the result using save_lapw <b>lmbj</b>.</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">I
want to know whether these are the correct steps
for calculating band structure at the surface or I
have to used DFT-D3 for the correction of
dispersion which are basically used for the
surface calculation. If DFT-D3 must be used for
the surface calculation to show Dirac Cone/band
inversion nature, then what modification I have to
do in my steps to use DFT-D3 so that I can get a
clear Band structure with Dirac Cone.</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">Thanks
in Advance </p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt"> </p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">Regards</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt">Burhan
Ahmed</p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt"><b>Research
Scholar, AUS </b></p>
<p class="MsoNormal"
style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:4.8pt"> </p>
</div>
</div>
</blockquote>
</div>
</div>
</div>
<p class="MsoNormal" style="margin-left:4.8pt">_______________________________________________<br>
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<p class="MsoNormal"><o:p> </o:p></p>
</div>
<br>
<fieldset class="moz-mime-attachment-header"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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