<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<p>You can use a trick consisting to replace part of the magnetic
atoms by non-magnetic atoms (having similar radii). <br>
</p>
<p>For instance, Zinc for copper ... It works really nicely and a
way to check the consistency is to do the sum of the individual
contributions and see if you recover the total signal. <br>
</p>
<p>In the past, we did such calculations in many cases, allowing to
analyze our results. <br>
</p>
<p>Best regards,</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 02/05/2019 à 12:36, Vojtech Chlan a
écrit :<br>
</div>
<blockquote type="cite"
cite="mid:37375700-fcf8-3560-9805-fc008203cba4@mbox.troja.mff.cuni.cz">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<div class="moz-cite-prefix">Hi,</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">in order to determine contribution of
individual atoms or groups of atoms to MAE, you can try
switching off the spin-orbit interaction for some atoms (using
the last line in the case.inso file).</div>
<div class="moz-cite-prefix">In particular, one can switch off all
but one atom and thus obtain the single-ion contribution to MAE
of such individual atom. However, this can be a bit confusing,
because summing up all the single-ion contributions one by one
will not give the same MAE as in the standard case when one has
s-o on all atoms. This is due to neglecting of the contribution
of pseudodipolar (or higher ranks) interactions to MAE. But it
can be overcome by combining the results of such a
single-ion-calculation (spinorbit on n-th atom only, others off)
and an inverse scenario (s-o switched off for n-th atom, the
other atoms with s-o). The individual atom then contributes to
MAE by half of the sum of energies of these two calculations...
(Works for pseudodipolar; for pseudoquadrupolar etc I guess this
might get a bit more complicated.)<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">To separate contributions of states
with different orbital number, you might try specifying some
energy window (emin/emax) in the case.inso file to calculate s-o
eigenvalues for some band(s) only, but I never tried that and
don't know whether it works that way.<br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Best wishes,<br>
</div>
<div class="moz-cite-prefix">Vojtech</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 02-May-19 11:49, ctiusan wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CF84E1CF-DBA2-4E57-B1E3-349A79600949@phys.utcluj.ro">
<meta http-equiv="content-type" content="text/html;
charset=UTF-8">
Dear wien2k users,
<div><br>
<div>I am dealing with magnetic anisotropy calculations in
multilatered supercells.</div>
<div>From total energy an/or force theorem, I could calculate
total MAE values. It works quite well.</div>
<div><br>
</div>
<div>However, for deeper analysis of surface perpendicular
anisotropy issues, I would like to get layer and/or orbital
contributions to the total MAE.</div>
<div>For layer contribution one possibility would be to use
the Bruno’s formula, but this only works when splin flip is
neglected...that is not allways the case...as clearly seen
by looking at density matrix components generated by lapwdm
when SO is present...</div>
<div><br>
</div>
<div>Is there any way in wien2k to get acces to layer and
orbital decomposition of the total energy, so that to be
able to directly calculate corresponding resolved MAE?</div>
<div>Could someone help me with some advice related to this?</div>
<div><br>
</div>
<div>With thanks in advance,</div>
<div>C. Tiusan</div>
<div><br>
<div id="AppleMailSignature" dir="ltr">
<div>——————————————————————————</div>
<div><span style="font-size: 13pt; background-color:
rgba(255, 255, 255, 0);">Prof. Phd. </span><span
style="font-size: 13pt; background-color: rgba(255,
255, 255, 0);">Eng. Habil. Coriolan Viorel TIUSAN
</span></div>
<div><span style="background-color: rgba(255, 255, 255,
0);">------------
<br>
Department of Physics and Chemistry
<br>
Technical University of Cluj-Napoca
<br>
</span><span style="font-size: 13pt; background-color:
rgba(255, 255, 255, 0);">Center of Superconductivity,
Spintronics and Surface Science </span></div>
<div><span style="background-color: rgba(255, 255, 255,
0);">Str. Memorandumului No. 28, RO-400114</span></div>
<div><span style="background-color: rgba(255, 255, 255,
0);"> Cluj-Napoca, ROMANIA<br>
Tel: <a href="tel:+40-264-401-465" dir="ltr"
x-apple-data-detectors="true"
x-apple-data-detectors-type="telephone"
x-apple-data-detectors-result="18"
moz-do-not-send="true">+40-264-401-465</a> Fax: <a
href="tel:+40-264-592-055" dir="ltr"
x-apple-data-detectors="true"
x-apple-data-detectors-type="telephone"
x-apple-data-detectors-result="19"
moz-do-not-send="true">+40-264-592-055</a>
<br>
Cell: <a href="tel:+40-732-893-750" dir="ltr"
x-apple-data-detectors="true"
x-apple-data-detectors-type="telephone"
x-apple-data-detectors-result="20"
moz-do-not-send="true">+40-732-893-750</a>
<br>
e-mail: <a
href="mailto:coriolan.tiusan@phys.utcluj.ro"
dir="ltr" x-apple-data-detectors="true"
x-apple-data-detectors-type="link"
x-apple-data-detectors-result="21"
moz-do-not-send="true">coriolan.tiusan@</a><a
href="http://phys.utcluj.ro" moz-do-not-send="true">phys.utcluj.ro</a> </span></div>
<div><span style="background-color: rgba(255, 255, 255,
0);">————— <br>
Senior Researcher
<br>
National Center of Scientific Research - FRANCE
<br>
web: <a
href="http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html"
dir="ltr" x-apple-data-detectors="true"
x-apple-data-detectors-type="link"
x-apple-data-detectors-result="23/2"
style="-webkit-text-decoration-color: rgba(0, 0, 0,
0.258824);" moz-do-not-send="true">http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html</a>
<br>
_________________________________________</span><br
style="font-family: UICTFontTextStyleTallBody;
font-size: 16px; -webkit-text-size-adjust: auto;">
</div>
<div><br>
</div>
</div>
<div dir="ltr"><br>
</div>
</div>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at" moz-do-not-send="true">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" moz-do-not-send="true">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" moz-do-not-send="true">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<p><br>
</p>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<pre class="moz-quote-pre" wrap="">_______________________________________________
Wien mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<a class="moz-txt-link-freetext" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
SEARCH the MAILING-LIST at: <a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a>
</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
------------------------
Institut des Sciences Chimiques de Rennes (ISCR)
Univ Rennes - CNRS - UMR6226, France
<a class="moz-txt-link-freetext" href="https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier">https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier</a>
------------------------
ICAMM2019 : VASP Workshop and International Materials Modelling Conf
June 26-July 3 2019, Rennes France
icamm2019.sciencesconf.org : Registration opening soon, see you there! </pre>
</body>
</html>