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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