Dear Laurence
Thank you so much for your detailled replies.
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?
Best Regards
Xavier
Le 20/01/2017 à 22:16, Laurence Marks a écrit :
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.
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.
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.
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.
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".
Fifth...probably exists, but I can't think of it immediately.
On Fri, Jan 20, 2017 at 2:03 PM, Xavier Rocquefelte
<xavier.rocquefe...@univ-rennes1.fr
<mailto:xavier.rocquefe...@univ-rennes1.fr>> wrote:
Dear Colleagues
I did recently a calculation which has been published long time ago
using a old WIEN2k version (in 2008).
It corresponds to a spin-polarized calculation for the compound
CuO. The
symmetry is removed and the idea is to estimate the total energies for
different magnetic orders to extract magnetic couplings from a mapping
analysis. Such calculations were converging fastly without any trouble
in 2008.
Here I have started from the scratch with a case.cif file to generate
the case.struct file and initializing the calculation in a
standard manner.
Then I wanted to have the energy related to a ferromagnetic situation
(not the more stable). I have 8 copper sites in the unit cell I am
using.
When this calculation is done using PBE+U everything goes fine.
However
when PBE0 hybrid on-site functional is used we observed
oscillations and
the magnetic moment disappear, which is definitely not correct. It
should be mentionned that the convergency is really bad. If we do a
similar calculation on the cristallographic unit cell (2 copper sites
only) the calculations converge both in PBE+U and PBE0.
The convergency problems only arises for low-symmetry and high
number of
magnetic elements. I didn't have such problems before and I wonder
if we
could still use old mixer scheme in such situations. Looking at the
userguide, it seems that the mixer does not allow to do as before and
PRATT mixer is too slow.
Did you encounter similar difficulties (which were not in older WIEN2k
versions)?
Best Regards
Xavier
Here is the case.struct:
blebleble
P LATTICE,NONEQUIV.ATOMS: 16 1_P1
MODE OF CALC=RELA unit=bohr
14.167163 6.467777 11.993298 90.000000 95.267000 90.000000
ATOM -1: X=0.87500000 Y=0.75000000 Z=0.87500000
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.12500000 Y=0.25000000 Z=0.62500000
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.12500000 Y=0.25000000 Z=0.12500000
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.87500000 Y=0.75000000 Z=0.37500000
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.62500000 Y=0.25000000 Z=0.62500000
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.37500000 Y=0.75000000 Z=0.87500000
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.37500000 Y=0.75000000 Z=0.37500000
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.62500000 Y=0.25000000 Z=0.12500000
MULT= 1 ISPLIT= 8
Cu NPT= 781 R0=0.00005000 RMT= 1.9700 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.87500000 Y=0.41840000 Z=0.62500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.12500000 Y=0.91840000 Z=0.87500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.12500000 Y=0.58160000 Z=0.37500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.87500000 Y=0.08160000 Z=0.12500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.62500000 Y=0.58160000 Z=0.87500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.37500000 Y=0.08160000 Z=0.62500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.37500000 Y=0.41840000 Z=0.12500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.62500000 Y=0.91840000 Z=0.37500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.6900 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
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--
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what
nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu <http://www.numis.northwestern.edu> ;
Corrosion in 4D: MURI4D.numis.northwestern.edu
<http://MURI4D.numis.northwestern.edu>
Partner of the CFW 100% program for gender equity,
www.cfw.org/100-percent <http://www.cfw.org/100-percent>
Co-Editor, Acta Cryst A
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