Dear Prof. Blaha and Marks,
Thank you for your comments and suggestions.
Looking at the SRC_orb/main.f, orb seems to read potential files to mix
with old vorb files.
William
Le 17/01/2018 à 08:03, Peter Blaha a écrit :
Just a few comments:
In many posts to this topic I saw the -c switch. This is not
necessary and prone to errors. Don't use -c . It will be done
automatically.
I think, the orb program reads case.dmat* files, and produces
case.vorb* files. It is not reading vorb files.
And it does read the complex part !!!
And third: the vorb* potential should be applied only once.
It can be done in x lapw1 -orb -up/dn OR in
x lapwso -orb -up
but not in both.
Application in lapwso also includes cross terms between spin-up and
dn, while in lapw1 it excludes them.
When reporting differences between wien2k_16 and 17, you have to find
out, what causes these differences.
a) compare case.vorbup/dn in both cases. Are they the same/similar ?
In particular with respect to symmetry (+m and -m terms symmetric ???)
b) run lapwso of 17 with vorbs of 16 and vice versa.
If nothing helps, send me your struct file + some details (inputs) and
I'll check it myself.
Peter
Am 16.01.2018 um 17:57 schrieb William Lafargue-dit-Hauret:
Dear Profs. Blaha and Marks,
Thank you for your advices. I have a question regarding your comment
on the EECE case.
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.
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.
Thank you by advance.
All the best,
William Lafargue-dit-Hauret
Le 16/01/2018 à 17:05, Xavier Rocquefelte a écrit :
I was not clear Peter. I clarify the way we proceed.
We do runsp_lapw -eece -p -ec 0.00001 -NI
Then for larger EMAX and kmesh without SO we do :
x lapw1 -up -c -orb
x lapw1 -dn -c -orb
And for the different magnetization directions we do:
x lapwso -c -up -orb
x lapw2 -so -up -c
x lapw2 -so -dn -c
Le 16/01/2018 à 16:58, Peter Blaha a écrit :
Hups: If this is true, you are counting the orbital potential twice !
-orb should only be present in the lapwso step.
(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)
Please check the presence of case.vorbud. It must not be there for
EECE.
You could also test Laurence suggestion, running:
x lapw1 -up/dn -orb
x lapwso -up (no -orb !!!)
and see of it makes a difference.
On 01/16/2018 04:52 PM, Xavier Rocquefelte wrote:
Dear Peter
You are totally correct. We are doing SO non-selfconsistent by
using a standard procedure for EECE calculations:
runsp_lapw -eece -p -ec 0.00001 -NI
and then we estimate the MAE using this non-SCF procedure :
Increase EMAX in case.in1c - increase kmesh if needed ....
x lapw1 -up -c -orb
x lapw1 -dn -c -orb
x lapwso -c -up -orb
x lapw2 -so -up -c
x lapw2 -so -dn -c
Such a procedure was working nicely in previous WIEN2k versions.
Best Regards
Xavier
Le 16/01/2018 à 16:34, Peter Blaha a écrit :
Hallo Xavier,
Looks rather strange.
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.
Just to be sure:
I expect you do SO non-selfconsistent, so vorbup/dn(du) files are
always the same ?? (just running lapwso and lapw2 -so)
Did you make sure that for -eece -so, case.vorbud is NOT present
(from previous LDA+U).
Peter
On 01/16/2018 02:50 PM, Xavier Rocquefelte wrote:
Here is a document showing the results graphically.
https://filesender.renater.fr/?s=download&token=8ac3a214-edfa-4894-fa1f-27aba5a5522f
It really looks like the problem we had before (using bad kmesh).
We test it on two different compounds and in both cases
WIEN2k_16 gives a correct picture and not WIEN2k_17.
We are now comparing the two versions of the code.
Regards
Xavier
Le 16/01/2018 à 12:10, Xavier Rocquefelte a écrit :
Dear All
Finally the problem is not completely solved.
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].
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.
In addition, the so obtained MAE looks similar to the ones
obtained in GGA+SO with a bad kmesh (including temporal symmetry).
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.
Surprisingly, the EECE+SO calculations in WIEN2k_16 are
symmetric, while not in WIEN2k_17.
Next soon ... I hope.
Xavier
Le 10/01/2018 à 15:10, Xavier Rocquefelte a écrit :
Dear All
The problem is solved and was related to one stupid human
mistake.
It was necessary to generate a kmesh without adding inversion
(time-inversion symmetry).
Indeed, as mentionned in the userguide when using kgen program:
# *"add inversion" ?* This is asked only when inversion is NOT
present.
* Say *"YES"* in all cases except when you do *spin-polarized
(magnetic) calculations WITH spin-orbit coupling * (this
breaks
time-inversion symmetry and thus one MUST NOT add inversion
symmetry (eigenvalues at +k and -k may be different).
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).
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.
Best wishes
Xavier
Le 10/01/2018 à 10:47, Xavier Rocquefelte a écrit :
Dear Lyudmila
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 ;)
Cheers
Xavier
Le 10/01/2018 à 10:40, Lyudmila a écrit :
10.01.2018 13:36, Lyudmila wrote:
I see in the FM calculation also a slightly non-symmetric
curve, isn't it?
I meant the small angle with axes.
Best wishes
Lyudmila Dobysheva
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--
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
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Phone: +33 (0)2.23.23.57.91
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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: william.lafargue-dit-hau...@univ-rennes1.fr
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