[Wien] Mixer surprise when using PBE0 hybrid on-site functional
Laurence Marks
L-marks at northwestern.edu
Sat Jan 21 14:49:15 CET 2017
:MV is in case.scfm, e.g. grep :MV *.scf. A value of 1D-2 is well
converged, 1D0 is maybe OK, 1D1 or more is problematic and can indicate a
problem if :DIS etc is small.
N.B., you can also look at the quadrature fit of x lapw0 -eece in
case.output0
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Partner of the CFW 100% gender equity project, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
On Jan 21, 2017 01:27, "Xavier Rocquefelte" <
xavier.rocquefelte at univ-rennes1.fr> wrote:
> 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.rocquefelte at 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 ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.cfw.org_100-2Dpercent&d=CwMD-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=1wvlLbi3lKYxlA_VHxbAbfSVojNcV1jC3ocFzNovqxA&s=LrK8g9JkbywwkuilR_HziCqHxhbyOCh8J6O5F-pO5v8&e=>
> Co-Editor, Acta Cryst A
>
>
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