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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