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<p>Here is a document showing the results graphically. <br>
</p>
<p><a class="moz-txt-link-freetext" href="https://filesender.renater.fr/?s=download&token=8ac3a214-edfa-4894-fa1f-27aba5a5522f">https://filesender.renater.fr/?s=download&token=8ac3a214-edfa-4894-fa1f-27aba5a5522f</a><br>
</p>
<p>It really looks like the problem we had before (using bad kmesh).
<br>
</p>
<p>We test it on two different compounds and in both cases WIEN2k_16
gives a correct picture and not WIEN2k_17. <br>
</p>
<p>We are now comparing the two versions of the code. <br>
</p>
<p>Regards</p>
<p>Xavier <br>
</p>
<br>
<div class="moz-cite-prefix">Le 16/01/2018 à 12:10, Xavier
Rocquefelte a écrit :<br>
</div>
<blockquote
cite="mid:b21ca12d-7b34-94fa-9361-5f2c06672459@univ-rennes1.fr"
type="cite">
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<p>Dear All <br>
</p>
<p>Finally the problem is not completely solved. <br>
</p>
<p>More precisely, when we are doing GGA+SO calculations and using
a correct kmesh (no temporal symmetry), we obtain a symmetric
magnetocrystalline anisotropy, namely same MAE along [0 1 0] and
[0 -1 0]. <br>
</p>
<p>In contrast, when we are doing GGA+U+SO or EECE+SO with a
correct kmesh we still obtain non-symmetric MAE, namely MAE
along [0 1 0] and [0 -1 0] are different. <br>
</p>
<p>In addition, the so obtained MAE looks similar to the ones
obtained in GGA+SO with a bad kmesh (including temporal
symmetry).</p>
<p>At this moment, we are checking all the recent modifications in
SRC_ORB and SRC_LAPW2 related to the manipulation of
case.vorbup, case.vorbdn and case.vorbud files. <br>
</p>
<p>Surprisingly, the EECE+SO calculations in WIEN2k_16 are
symmetric, while not in WIEN2k_17. <br>
</p>
<p>Next soon ... I hope.</p>
<p>Xavier<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Le 10/01/2018 à 15:10, Xavier
Rocquefelte a écrit :<br>
</div>
<blockquote
cite="mid:12afdc82-b976-e799-8ee4-96698f7f2d19@univ-rennes1.fr"
type="cite">
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<p>Dear All</p>
<p>The problem is solved and was related to one stupid human
mistake. <br>
</p>
It was necessary to generate a kmesh without adding inversion
(time-inversion symmetry). <br>
Indeed, as mentionned in the userguide when using kgen program:<br>
<br>
<div class="moz-text-html" lang="x-western">
<li> <b>"add inversion" ?</b> This is asked only when
inversion is NOT present.
<ul>
<li> Say <b>"YES"</b> in all cases except when you do <b>spin-polarized
(magnetic) calculations WITH spin-orbit coupling </b>
(this breaks time-inversion symmetry and thus one MUST
NOT add inversion symmetry (eigenvalues at +k and -k may
be different). </li>
</ul>
<p>If you properly generate the kmesh for the spin-orbit
calculations by doing : x kgen -fbz, then you obtain a
symmetric magnetic anisotrop. In conclusion the asymmetry
I obtained was due to an improper definition of the kmesh
(adding artificially time-inversion). <br>
</p>
</li>
</div>
<p>I want to thank all the participants who answered to my
question. It was essential to identify such a mistake which
has a huge impact on the results. <br>
</p>
<p>Best wishes</p>
<p>Xavier<br>
</p>
<p><br>
</p>
<br>
<div class="moz-cite-prefix">Le 10/01/2018 à 10:47, Xavier
Rocquefelte a écrit :<br>
</div>
<blockquote
cite="mid:02511a87-c0bb-6022-d7f9-5fa1483ab2cf@univ-rennes1.fr"
type="cite">Dear Lyudmila <br>
<br>
The fact we have a small angle with axes is expected (also
observed experimentally). It is related to the monoclinic
symmetry of the system which permits it. However, you gave me
an idea that I will test now and comment soon ;) <br>
<br>
Cheers <br>
<br>
Xavier <br>
<br>
Le 10/01/2018 à 10:40, Lyudmila a écrit : <br>
<blockquote type="cite">10.01.2018 13:36, Lyudmila wrote: <br>
<blockquote type="cite">I see in the FM calculation also a
slightly non-symmetric curve, isn't it? <br>
</blockquote>
<br>
I meant the small angle with axes. <br>
<br>
<blockquote type="cite">Best wishes <br>
Lyudmila Dobysheva <br>
</blockquote>
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