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<p>Dear Laurence</p>
<p>Thank you so much for your detailled replies. <br>
</p>
<p>I agree that something curious happens here. In particular, my
surprise is why the convergency is fast and leads to a
ferromagnetic solution in GGA+U and not in PBE0 on-site hybrid.
These two schemes must be quite similar in the way they correct
the GGA eigenvalues. I will continue to test the different options
of mixer. Just one question, I didn't know the :MV keyword. Where
should I find it? <br>
</p>
<p>Best Regards</p>
<p>Xavier<br>
</p>
<div class="moz-cite-prefix">Le 20/01/2017 à 22:16, Laurence Marks a
écrit :<br>
</div>
<blockquote
cite="mid:CANkSMZCZp3WVPiWAb1WaUUgE6hdDUAw4CnnyQ-3ft2EmtFwfaw@mail.gmail.com"
type="cite">
<div dir="ltr">I can provide some partial responses, although
there are also some things that I don't understand. Some of this
(maybe most) is not the mixer but in other parts of Wien2k.
<div><br>
</div>
<div>First, the old (2008) version is there if you use MSEC1,
but I have not tested it and it may fail. Better is to use
MSEC3 which is almost the old version. For some classes of
problems this is more stable than MSR1, and works better. If
you are talking about the pre-multisecant version (BROYD) that
vanished some time ago.</div>
<div><br>
</div>
<div>Second, there is a nasty "feature" particularly for +U
(eece) cases, which is partially discussed in the mixer
Readme. There is no guarantee that a solution exists -- the KS
theorem is for densities but U is an orbital term. It is very
possible to have cases where there is no fixed-point solution.
The older MSEC1 (maybe BROYD) could find a fake solution where
the density was consistent but the orbital potential was not.
The latest version is much better in avoiding them and going
for "real" solutions rather than being trapped. For orbital
potentials it is very important to look at :MV to check that
one really has a self-consistent orbital potential.</div>
<div><br>
</div>
<div>Third, there are cases where PBE (and all the GGA's in
Wien2k that I have tested) give unphysical results when
applied to isolated d or f electrons as done for -eece. I
guess that the GGA functionals were not designed for the
densities of just high L orbitals. This leads to very bad
behavior of the mixing. I know of no way to solve this in the
mixer, it is a structural problem. It goes away if LDA is used
as the form for VXC in -eece.</div>
<div><br>
</div>
<div>Fourth, larger problem with low symmetry (P1 in particular)
can certainly behave badly. Part of this might be "somewhere"
in Wien2k coding, part of it is generic to a low symmetry
problem. In many cases these have small eigenvalues in the
mixing Jacobian which are removed when symmetry is imposed.
All one can do is use MSEC3 or some of the additional flags
(see the mixer README) such as "SLOW".</div>
<div><br>
</div>
<div>Fifth...probably exists, but I can't think of it
immediately.</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Fri, Jan 20, 2017 at 2:03 PM, Xavier
Rocquefelte <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:xavier.rocquefelte@univ-rennes1.fr"
target="_blank">xavier.rocquefelte@univ-rennes1.fr</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear
Colleagues<br>
<br>
I did recently a calculation which has been published long
time ago<br>
using a old WIEN2k version (in 2008).<br>
<br>
It corresponds to a spin-polarized calculation for the
compound CuO. The<br>
symmetry is removed and the idea is to estimate the total
energies for<br>
different magnetic orders to extract magnetic couplings from
a mapping<br>
analysis. Such calculations were converging fastly without
any trouble<br>
in 2008.<br>
<br>
Here I have started from the scratch with a case.cif file to
generate<br>
the case.struct file and initializing the calculation in a
standard manner.<br>
<br>
Then I wanted to have the energy related to a ferromagnetic
situation<br>
(not the more stable). I have 8 copper sites in the unit
cell I am using.<br>
<br>
When this calculation is done using PBE+U everything goes
fine. However<br>
when PBE0 hybrid on-site functional is used we observed
oscillations and<br>
the magnetic moment disappear, which is definitely not
correct. It<br>
should be mentionned that the convergency is really bad. If
we do a<br>
similar calculation on the cristallographic unit cell (2
copper sites<br>
only) the calculations converge both in PBE+U and PBE0.<br>
<br>
The convergency problems only arises for low-symmetry and
high number of<br>
magnetic elements. I didn't have such problems before and I
wonder if we<br>
could still use old mixer scheme in such situations. Looking
at the<br>
userguide, it seems that the mixer does not allow to do as
before and<br>
PRATT mixer is too slow.<br>
<br>
Did you encounter similar difficulties (which were not in
older WIEN2k<br>
versions)?<br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
Here is the case.struct:<br>
<br>
blebleble<br>
P LATTICE,NONEQUIV.ATOMS: 16 1_P1<br>
MODE OF CALC=RELA unit=bohr<br>
14.167163 6.467777 11.993298 90.000000 95.267000
90.000000<br>
ATOM -1: X=0.87500000 Y=0.75000000 Z=0.87500000<br>
MULT= 1 ISPLIT= 8<br>
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -2: X=0.12500000 Y=0.25000000 Z=0.62500000<br>
MULT= 1 ISPLIT= 8<br>
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -3: X=0.12500000 Y=0.25000000 Z=0.12500000<br>
MULT= 1 ISPLIT= 8<br>
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -4: X=0.87500000 Y=0.75000000 Z=0.37500000<br>
MULT= 1 ISPLIT= 8<br>
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -5: X=0.62500000 Y=0.25000000 Z=0.62500000<br>
MULT= 1 ISPLIT= 8<br>
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -6: X=0.37500000 Y=0.75000000 Z=0.87500000<br>
MULT= 1 ISPLIT= 8<br>
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -7: X=0.37500000 Y=0.75000000 Z=0.37500000<br>
MULT= 1 ISPLIT= 8<br>
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -8: X=0.62500000 Y=0.25000000 Z=0.12500000<br>
MULT= 1 ISPLIT= 8<br>
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -9: X=0.87500000 Y=0.41840000 Z=0.62500000<br>
MULT= 1 ISPLIT= 8<br>
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -10: X=0.12500000 Y=0.91840000 Z=0.87500000<br>
MULT= 1 ISPLIT= 8<br>
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -11: X=0.12500000 Y=0.58160000 Z=0.37500000<br>
MULT= 1 ISPLIT= 8<br>
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -12: X=0.87500000 Y=0.08160000 Z=0.12500000<br>
MULT= 1 ISPLIT= 8<br>
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -13: X=0.62500000 Y=0.58160000 Z=0.87500000<br>
MULT= 1 ISPLIT= 8<br>
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -14: X=0.37500000 Y=0.08160000 Z=0.62500000<br>
MULT= 1 ISPLIT= 8<br>
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -15: X=0.37500000 Y=0.41840000 Z=0.12500000<br>
MULT= 1 ISPLIT= 8<br>
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -16: X=0.62500000 Y=0.91840000 Z=0.37500000<br>
MULT= 1 ISPLIT= 8<br>
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
1 NUMBER OF SYMMETRY OPERATIONS<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1<br>
<br>
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<br>
<br clear="all">
<div><br>
</div>
-- <br>
<div class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><span style="font-size:12.8px">Professor
Laurence Marks</span><br>
</div>
<div dir="ltr"><span style="font-size:12.8px">"Research
is to see what everybody else has seen,
and to think what nobody else has
thought", </span><span
style="font-size:12.8px">Albert
Szent-Gyorgi</span><br>
<a moz-do-not-send="true"
href="http://www.numis.northwestern.edu"
target="_blank">www.numis.northwestern.edu</a> ; <span
style="font-size:12.8px">Corrosion in 4D:
</span><a moz-do-not-send="true"
href="http://MURI4D.numis.northwestern.edu"
style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a>
<div><span style="font-size:12.8px">Partner
of the CFW 100% program for gender
equity, </span><a moz-do-not-send="true"
href="http://www.cfw.org/100-percent"
style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div>
<div>Co-Editor, Acta Cryst A</div>
</div>
</div>
</div>
</div>
</div>
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