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<p><font face="Helvetica, Arial, sans-serif">Dear Profs. Blaha and
Marks,</font></p>
<p>Thank you for your advices. I have a question regarding your
comment on the EECE case.</p>
<p>The resulting effective potential of LDA+U and EECE corrections
is decomposed in vorb files, but I don't understand why the
spin-coupling file case.vorbud shouldn't appear in the second
case.</p>
<p>I have a second question regarding the reading of these orbital
potential files. We noticed the orb program read only the real
part, neglecting the imaginary one (Prof. Marks already noticed it
in the source code). Due to our energy scale which is tiny, could
we expect an impact of such approximation ? Considering your last
comments, it seems not due to the execution of the orb program
only in lapw1 and not during the perturbative procedure.<br>
</p>
<p>Thank you by advance.</p>
<p>All the best,</p>
<p>William Lafargue-dit-Hauret<br>
</p>
<br>
<div class="moz-cite-prefix">Le 16/01/2018 à 17:05, Xavier
Rocquefelte a écrit :<br>
</div>
<blockquote type="cite"
cite="mid:767ee0db-bfa9-d6a5-5cbf-71bde4f41c02@univ-rennes1.fr">I
was not clear Peter. I clarify the way we proceed.
<br>
<br>
We do runsp_lapw -eece -p -ec 0.00001 -NI
<br>
<br>
Then for larger EMAX and kmesh without SO we do :
<br>
<br>
x lapw1 -up -c -orb
<br>
x lapw1 -dn -c -orb
<br>
<br>
And for the different magnetization directions we do:
<br>
<br>
x lapwso -c -up -orb
<br>
x lapw2 -so -up -c
<br>
x lapw2 -so -dn -c
<br>
<br>
<br>
<br>
<br>
Le 16/01/2018 à 16:58, Peter Blaha a écrit :
<br>
<blockquote type="cite">Hups: If this is true, you are counting
the orbital potential twice !
<br>
<br>
-orb should only be present in the lapwso step.
<br>
(And in fact, the lapw1 steps need to be done just once for the
increased k-mesh; but not when changing the M-direction in
case.inso)
<br>
<br>
Please check the presence of case.vorbud. It must not be there
for EECE.
<br>
<br>
You could also test Laurence suggestion, running:
<br>
<br>
x lapw1 -up/dn -orb
<br>
x lapwso -up (no -orb !!!)
<br>
<br>
and see of it makes a difference.
<br>
<br>
On 01/16/2018 04:52 PM, Xavier Rocquefelte wrote:
<br>
<blockquote type="cite">Dear Peter
<br>
<br>
You are totally correct. We are doing SO non-selfconsistent by
using a standard procedure for EECE calculations:
<br>
<br>
runsp_lapw -eece -p -ec 0.00001 -NI
<br>
<br>
and then we estimate the MAE using this non-SCF procedure :
<br>
<br>
Increase EMAX in case.in1c - increase kmesh if needed ....
<br>
<br>
x lapw1 -up -c -orb
<br>
x lapw1 -dn -c -orb
<br>
x lapwso -c -up -orb
<br>
x lapw2 -so -up -c
<br>
x lapw2 -so -dn -c
<br>
<br>
Such a procedure was working nicely in previous WIEN2k
versions.
<br>
Best Regards
<br>
Xavier
<br>
<br>
<br>
<br>
Le 16/01/2018 à 16:34, Peter Blaha a écrit :
<br>
<blockquote type="cite">Hallo Xavier,
<br>
<br>
Looks rather strange.
<br>
<br>
Eventually I would have expected problems both, in 16.1 and
17.1 (but not 14.2) due to the off-diagonal density
matrices. But this should concern ONLY LDA+U, not -eece.
<br>
<br>
Just to be sure:
<br>
<br>
I expect you do SO non-selfconsistent, so vorbup/dn(du)
files are always the same ?? (just running lapwso and lapw2
-so)
<br>
<br>
Did you make sure that for -eece -so, case.vorbud is NOT
present (from previous LDA+U).
<br>
<br>
Peter
<br>
<br>
<br>
On 01/16/2018 02:50 PM, Xavier Rocquefelte wrote:
<br>
<blockquote type="cite">Here is a document showing the
results graphically.
<br>
<br>
<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>
<br>
It really looks like the problem we had before (using bad
kmesh).
<br>
<br>
We test it on two different compounds and in both cases
WIEN2k_16 gives a correct picture and not WIEN2k_17.
<br>
<br>
We are now comparing the two versions of the code.
<br>
<br>
Regards
<br>
<br>
Xavier
<br>
<br>
<br>
Le 16/01/2018 à 12:10, Xavier Rocquefelte a écrit :
<br>
<blockquote type="cite">
<br>
Dear All
<br>
<br>
Finally the problem is not completely solved.
<br>
<br>
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>
<br>
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>
<br>
In addition, the so obtained MAE looks similar to the
ones obtained in GGA+SO with a bad kmesh (including
temporal symmetry).
<br>
<br>
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>
<br>
Surprisingly, the EECE+SO calculations in WIEN2k_16 are
symmetric, while not in WIEN2k_17.
<br>
<br>
Next soon ... I hope.
<br>
<br>
Xavier
<br>
<br>
<br>
Le 10/01/2018 à 15:10, Xavier Rocquefelte a écrit :
<br>
<blockquote type="cite">
<br>
Dear All
<br>
<br>
The problem is solved and was related to one stupid
human mistake.
<br>
<br>
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>
# *"add inversion" ?* This is asked only when
inversion is NOT present.
<br>
<br>
* Say *"YES"* in all cases except when you do
*spin-polarized
<br>
(magnetic) calculations WITH spin-orbit coupling *
(this breaks
<br>
time-inversion symmetry and thus one MUST NOT add
inversion
<br>
symmetry (eigenvalues at +k and -k may be
different).
<br>
<br>
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>
<br>
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>
<br>
Best wishes
<br>
<br>
Xavier
<br>
<br>
<br>
<br>
Le 10/01/2018 à 10:47, Xavier Rocquefelte a écrit :
<br>
<blockquote 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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<pre class="moz-signature" cols="72">--
William LAFARGUE-DIT-HAURET
PhD Student
--------------------------------------------------
Institut des Sciences Chimiques de Rennes UMR 6226
Equipe Chimie Théorique Inorganique
Université de Rennes 1 - Campus de Beaulieu
35042 Rennes, France
Building 10B, Desk 211
Phone: +33 (0)2.23.23.57.91
Email: <a class="moz-txt-link-abbreviated" href="mailto:william.lafargue-dit-hauret@univ-rennes1.fr">william.lafargue-dit-hauret@univ-rennes1.fr</a></pre>
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