[Wien] Mixer surprise when using PBE0 hybrid on-site functional

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Jan 23 08:15:04 CET 2017


No, I did NOT do any constrains.

runsp -orb
save_lapw ...
runsp -eece

absolutely no convergence problems !!!

PS: My current ifort version (2016.3.210) fails to compile lapwdm 
properly. It over-optimizes even with -O1. Had to use -O0, otherwise I 
got runtime errors.

On 01/23/2017 08:08 AM, Xavier Rocquefelte wrote:
> Thank you Peter for your reply. I had no doubt that it was possible to
> converge the calculation using such strategy. My point was that such
> calculation was easy to converge starting from the scratch, directly
> using PBE0 and without constraining the total magnetic moment of the
> unit cell. At this moment I do not know if the problem is related to the
> mixer or to the PBE0 on-site. Indeed, I can imagine that not only mixer
> has changed but also PBE0 onsite compared to the WIEN2k version I was
> using in 2008. I plan to do the test Fabien has proposed.
>
> Best wishes
>
> Xavier
>
>
> Le 23/01/2017 à 07:00, Peter Blaha a écrit :
>> Sorry, but I cannot reproduce this.
>>
>> Starting from a converged GGA+U calculation, -eece converges smoothly,
>> keeps the :mmt at 8 uB and a reasonable gap of 1.6 eV and :MV goes to
>> 10-4.
>>
>> (quick test with few k-points and rkmax only 6.5)
>>
>> Am 20.01.2017 um 22:16 schrieb Laurence Marks:
>>> 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
>>> <mailto: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
>>> <http://www.numis.northwestern.edu> ; Corrosion in 4D:
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>>>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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