Dear Laurence
Here is the point. Our results show that in version 17 a problem occurs
related to the time-reversal, which appears only if we do GGA+U or EECE.
a) The calculations we showed are already done in P1. Indeed, I wanted
to avoid any problems related to symmetry.
b) we (me and my PhD student William Lafargue-dit-Hauret) were exactly
working along this line ... our preliminary results are not consistent.
c) we didn't try this option ... we will try
Thank you for your quick reply Laurence
Best Regards
Xavier
Le 16/01/2018 à 15:03, Laurence Marks a écrit :
I may annoy Peter with the comment below, so it goes....
Personally I have some reservations about the consistency between the
orbital potential and time-reversal operations in -so. Three possible
tests:
a) Reduce the symmetry to P1 and run. While this is slower, I believe
your test case is small so this should not matter.
b) Hack the runsp_lapw script so that -orb is applied to lapw1, not in lapwso
c) Run without the up/dn component (-noorbud)
On Tue, Jan 16, 2018 at 7:50 AM, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr> 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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