[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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>>> Partner of the CFW 100% program for gender
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>>> Co-Editor, Acta Cryst A
>>>
>>>
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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
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