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<p><font face="Times New Roman">I looked at the </font><font
face="Times New Roman">Landau quantization Wikipedia entry [1].
However, it was not clear to me whether this was needed to describe
a system with moving spin (e.g., oscillating spins).</font></p>
<p><font face="Times New Roman">If so, I think the answer to your
question it that your not missing anything and WIEN2k does not
have an external magnetic field implementation for Landau
quantization.</font></p>
<p><font face="Times New Roman">In Chapter 10 Landau Quantization on
page 182 of the book titled "Quantum Hall Effects: Recent
Theoretical and Experimental Developments" by Zyun F. Ezawa, it
mentions that spinless theory is frequently considered when the
spin degree of freedom can be ignored, such that a spin frozen
system becomes a good approximation under the condition that the
Zeeman energy is large. <br>
</font></p>
<p><font face="Times New Roman">Previously, I didn't understand Dr.
Novak's reference to the frozen spin method </font><font
face="Times New Roman"><font face="Times New Roman">[2]</font>,
but it seems now that might be why he mentioned it.</font></p>
<p><font face="Times New Roman">The NMR slides [3,4] do show B_ext
in the H_NMR equation, but I don't see it described in which
input file it is to be included (or if just part of a result in
an output file). There is the external magnetic field value
that can be entered in case.inorb [5]. Perhaps, the NMR program
also uses that too.<br>
</font></p>
<p><font face="Times New Roman">Of note, it was estimated before
that a Bext value of a least 1728 T may be needed to see any
noticeable effect in the plots (if the default autoscale-like
settings are used) [6].<br>
</font></p>
[1] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Landau_quantization">https://en.wikipedia.org/wiki/Landau_quantization</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01508.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01508.html</a><br>
[3] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/events/ws2015/rolask_nmr.pdf">http://susi.theochem.tuwien.ac.at/events/ws2015/rolask_nmr.pdf</a><br>
[4]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/nmr-chemical-shift.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/nmr-chemical-shift.pdf</a><br>
[5]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12904.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12904.html</a><br>
[6]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11093.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11093.html</a><br>
<br>
<div class="moz-cite-prefix">On 7/15/2017 4:56 AM, Karel Vyborny
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:alpine.DEB.2.02.1707151250480.17801@pc063e.fzu.cz">Interesting,
I didn't know that WIEN2k can figure out what "band structure with
B>0" is... I thought there ought to be some Landau quantisation
which is hard to do except for idealised systems. Am I missing
something here?
<br>
<br>
KV
<br>
<br>
<br>
--- x ---
<br>
dr. Karel Vyborny
<br>
Fyzikalni ustav AV CR, v.v.i.
<br>
Cukrovarnicka 10
<br>
Praha 6, CZ-16253
<br>
tel: +420220318459
<br>
<br>
<br>
On Sat, 15 Jul 2017, Peng Bingrui wrote:
<br>
<br>
<blockquote type="cite">Dear professor Blaha
<br>
<br>
Thank you very much for your suggestions. However, I'm still
kind of
<br>
confused, because my purpose is to see the change of band
structure under
<br>
external magnetic field, and l'm wondering whether NMR
calculation can do
<br>
this ? I'm sorry for my limited knowledge as an undergraduate
student.
<br>
<br>
Sincerely yours,
<br>
Bingrui Peng
<br>
from the Department of Physics, Nanjing University, China
<br>
<br>
____________________________________________________________________________
<br>
From: Wien <a class="moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at"><wien-bounces@zeus.theochem.tuwien.ac.at></a> on
behalf of pieper
<br>
<a class="moz-txt-link-rfc2396E" href="mailto:pieper@ifp.tuwien.ac.at"><pieper@ifp.tuwien.ac.at></a>
<br>
Sent: Wednesday, July 12, 2017 1:15:41 AM
<br>
To: A Mailing list for WIEN2k users
<br>
Subject: Re: [Wien] Questions about imposing external magnetic
field on
<br>
no-magnetic system
<br>
In case no one has answered this up to now:
<br>
<br>
ad 1) The procedure itself is ok. You might want switch on SO
first and
<br>
converge that without the orbital potential to establish a
zero-field
<br>
base line. Remember to put in LARGE fields - your off-the-shelf
lab
<br>
field of 10 T will not show up at any energy precision you can
achieve.
<br>
Estimate the energy of 1 mu_B in 10 T field in Ry units to see
that.
<br>
<br>
Note that your not-so-recent version of Wien2k is not the best
for the
<br>
task. The latest version is 17.1. With 16.1 came the NMR package
which
<br>
should be much better suited to calculate the effects of a
magnetic
<br>
field.
<br>
<br>
ad 2) If you apply a magnetic field experimentally in the lab
you do it
<br>
at all atoms. I suppose you want to model that situation. imho
it makes
<br>
little sense to exempt one or two of your atoms from the field.
<br>
<br>
Good luck
<br>
<br>
---
<br>
Dr. Martin Pieper
<br>
Karl-Franzens University
<br>
Institute of Physics
<br>
Universitätsplatz 5
<br>
A-8010 Graz
<br>
Austria
<br>
Tel.: +43-(0)316-380-8564
<br>
<br>
<br>
Am 10.07.2017 12:20, schrieb Peng Bingrui:
<br>
> Dear professor Blaha and WIEN2K users
<br>
>
<br>
> I'm running WIEN2K of 14 version on Linux system. I'm going
to impose
<br>
> external magnetic field on LaPtBi, a no-magnetic material.
The
<br>
> procedure that I'm going to use is :
<br>
>
<br>
> 1、Do a no-SO calculation : runsp_c_lapw.
<br>
>
<br>
> 2、Do a SO calculation : runsp_c_lapw -so -orb, while
including
<br>
> external magnetic field as orbital potential in the same
time.
<br>
>
<br>
> My questions are:
<br>
>
<br>
> 1、Whether this procedure is OK ? If it is not OK, what is
the right
<br>
> one ?
<br>
>
<br>
> 2、Which atoms and which orbitals should I treat with
orbital
<br>
> potential ? The electron configurations of these 3 atoms
are: La (5d1
<br>
> 6s2) ; Pt (4f14 5d9 6s1); Bi (4f14 5d10 6s2 6p3).
<br>
>
<br>
> Thanks very much for your attention.
<br>
>
<br>
> Sincerely yours,
<br>
>
<br>
> Bingrui Peng
<br>
>
<br>
> from the Department of Physics, Nanjing University, China
<br>
</blockquote>
</blockquote>
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