[Wien] Magnetic moments converging in a different direction to the one they are defined
Stefaan Cottenier
Stefaan.Cottenier at UGent.be
Wed Apr 17 09:50:45 CEST 2019
Dear Martin,
You trigger long-forgotten memories... ;-)
Amazing that you remember that talk. That was the only way in which these results were ever communicated, there was no paper. The reason for this was that we did observe very clear and smooth energy dependences upon continuous rotation of the Fe-moments in different ways and for different configurations, yet the overall picture was a messy paradox (= looking at one individual result would lead to one conclusion, looking at another individual result would lead to an opposite conclusion).
There has always been the feeling that once we should revisit this, but it never got realized so far. Perhaps, if you feel like...
Best regards,
Stefaan
> -----Original Message-----
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> On Behalf Of
> pieper
> Sent: Tuesday, April 16, 2019 12:51 PM
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Magnetic moments converging in a different direction to
> the one they are defined
>
> Fe3O4 being an old but unsatisfied love of mine a few additional
> comments:
>
> Determining exchange constants by spin reversal only makes sense if the
> changes in electronic structure are small (see e.g. P. Novak et. al PHYSICAL
> REVIEW B 71, 184433, 2005).
>
> This (usually) works best in insulators, it is a delicate problem in metals, and
> much more so in Fe3O4 with its Vervey transition. Here a very intricate
> coupling between electronic and structural degrees of freedom is at work. I
> seem to recall that the low temperature phase is a comlicated mess (see e.g.
> Novak et al, PRB 61, 1256, 2000 and references therein). So complicated that,
> as far as I remember, in the early 2000nds S.Cottenier, R. Laskowski, J. Rusz,
> M. Rots and P. Novak gave a talk on a Wien2k Workshop calculating
> exchange interactions in magnetite using the non-collinear magnetism
> version NCM-Wien2k. Unfortunately I don't have time to search for
> literature on that one, but you probably don't want to get into NCM anyway.
>
> However, I don't think you can avoid DFT+U or +EECE - at least not for Fe3O4.
> I am sure you can find a lot of literature on DFT+U and +EECE of Fe3O4,
> among others by Novak, Madsen, ... This may introduce an additional
> parameter in your comparisons of your structures. If you are using an older
> version of Wien2k, upgrade! Wien26_16 had a bug with
> DFT+U (see
> https://www.mail-
> archive.com/wien at zeus.theochem.tuwien.ac.at/msg15590.html).
>
> Best regards,
>
> Martin Pieper
>
>
> ---
> Dr. Martin Pieper
> Karl-Franzens University
> Institute of Physics
> Universitätsplatz 5
> A-8010 Graz
> Austria
> Tel.: +43-(0)316-380-8564
>
>
> Am 2019-04-16 10:29, schrieb Penny, Charles:
> > Dear all,
> >
> > I am running spin-polarised calculations on a range of iron-spinel
> > structures (namely, magnetite (Fe3O4), maghemite (gamma-Fe2O3) and
> > greigite (Fe3S4)) with the objective of calculating magnetic exchange
> > energies in these minerals. This requires calculating total energies
> > of lot of different spin configurations. This process has worked well
> > for magnetite and maghemite, but I have encountered a problem with
> > greigite.
> >
> > When I run a calculation on a spin configuration of greigite that
> > isn’t the ferrimagnetic ground state (e.g. a ferromagnetic
> > configuration) the calculation converges to the ferrimagnetic
> > solution, with the sublattice moments pointing in opposing directions.
> >
> >
> > In the examples below, I have used a low-symmetry unit cell with
> > eight unique iron atoms which allows me to calculate the required
> > number of spin configurations for estimating J_ij. Atoms 1-4
> > correspond to A site iron atoms in the spinel structure, atoms 5-8
> > correspond to B site iron atoms and atoms 9-16 are sulphur atoms. In a
> > ferrimagnetic system the A and B sites have opposing moments and
> > sulphur atoms are non-magneitc.
> >
> > When I define a ferrimagnetic spin configuration, the calculation
> > proceeds as expected, with the final moments looking like;
> >
> > rkmax_8_k_500.scf::MMINT: MAGNETIC MOMENT IN INTERSTITIAL =
> > -0.05116
> >
> > rkmax_8_k_500.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1 =
> > 2.47349
> >
> > rkmax_8_k_500.scf::MMI002: MAGNETIC MOMENT IN SPHERE 2 =
> > 2.47348
> >
> > rkmax_8_k_500.scf::MMI003: MAGNETIC MOMENT IN SPHERE 3 =
> > 2.47348
> >
> > rkmax_8_k_500.scf::MMI004: MAGNETIC MOMENT IN SPHERE 4 =
> > 2.47348
> >
> > rkmax_8_k_500.scf::MMI005: MAGNETIC MOMENT IN SPHERE 5 =
> > -3.01699
> >
> > rkmax_8_k_500.scf::MMI006: MAGNETIC MOMENT IN SPHERE 6 =
> > -3.01699
> >
> > rkmax_8_k_500.scf::MMI007: MAGNETIC MOMENT IN SPHERE 7 =
> > -3.01699
> >
> > rkmax_8_k_500.scf::MMI008: MAGNETIC MOMENT IN SPHERE 8 =
> > -3.01699
> >
> > rkmax_8_k_500.scf::MMI009: MAGNETIC MOMENT IN SPHERE 9 =
> > -0.03675
> >
> > rkmax_8_k_500.scf::MMI010: MAGNETIC MOMENT IN SPHERE 10 =
> > -0.03675
> >
> > rkmax_8_k_500.scf::MMI011: MAGNETIC MOMENT IN SPHERE 11 =
> > -0.03675
> >
> > rkmax_8_k_500.scf::MMI012: MAGNETIC MOMENT IN SPHERE 12 =
> > -0.03675
> >
> > rkmax_8_k_500.scf::MMI013: MAGNETIC MOMENT IN SPHERE 13 =
> > -0.03675
> >
> > rkmax_8_k_500.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14 =
> > -0.03675
> >
> > rkmax_8_k_500.scf::MMI015: MAGNETIC MOMENT IN SPHERE 15 =
> > -0.03675
> >
> > rkmax_8_k_500.scf::MMI016: MAGNETIC MOMENT IN SPHERE 16 =
> > -0.03675
> >
> > rkmax_8_k_500.scf::MMTOT: SPIN MAGNETIC MOMENT IN CELL =
> > -14.88108
> >
> > Final energy;
> >
> > rkmax_8_k_500.scf::ENE : ********** TOTAL ENERGY IN Ry =
> > -43322.30312592
> >
> > However, when I define a ferromagnetic spin configuration the system
> > converges to a ferrimagnetic solution with final moments;
> >
> > k_500_rkmax_8.scf::MMINT: MAGNETIC MOMENT IN INTERSTITIAL =
> > 0.05118
> >
> > k_500_rkmax_8.scf::MMI001: MAGNETIC MOMENT IN SPHERE 1 =
> > -2.47348
> >
> > k_500_rkmax_8.scf::MMI002: MAGNETIC MOMENT IN SPHERE 2 =
> > -2.47347
> >
> > k_500_rkmax_8.scf::MMI003: MAGNETIC MOMENT IN SPHERE 3 =
> > -2.47346
> >
> > k_500_rkmax_8.scf::MMI004: MAGNETIC MOMENT IN SPHERE 4 =
> > -2.47346
> >
> > k_500_rkmax_8.scf::MMI005: MAGNETIC MOMENT IN SPHERE 5 =
> > 3.01697
> >
> > k_500_rkmax_8.scf::MMI006: MAGNETIC MOMENT IN SPHERE 6 =
> > 3.01697
> >
> > k_500_rkmax_8.scf::MMI007: MAGNETIC MOMENT IN SPHERE 7 =
> > 3.01697
> >
> > k_500_rkmax_8.scf::MMI008: MAGNETIC MOMENT IN SPHERE 8 =
> > 3.01697
> >
> > k_500_rkmax_8.scf::MMI009: MAGNETIC MOMENT IN SPHERE 9 =
> > 0.03675
> >
> > k_500_rkmax_8.scf::MMI010: MAGNETIC MOMENT IN SPHERE 10 =
> > 0.03675
> >
> > k_500_rkmax_8.scf::MMI011: MAGNETIC MOMENT IN SPHERE 11 =
> > 0.03675
> >
> > k_500_rkmax_8.scf::MMI012: MAGNETIC MOMENT IN SPHERE 12 =
> > 0.03675
> >
> > k_500_rkmax_8.scf::MMI013: MAGNETIC MOMENT IN SPHERE 13 =
> > 0.03675
> >
> > k_500_rkmax_8.scf::MMI014: MAGNETIC MOMENT IN SPHERE 14 =
> > 0.03675
> >
> > k_500_rkmax_8.scf::MMI015: MAGNETIC MOMENT IN SPHERE 15 =
> > 0.03675
> >
> > k_500_rkmax_8.scf::MMI016: MAGNETIC MOMENT IN SPHERE 16 =
> > 0.03675
> >
> > k_500_rkmax_8.scf::MMTOT: SPIN MAGNETIC MOMENT IN CELL =
> > 14.88103
> >
> > Final energy is the same as in the ferrimagnetic case;
> >
> > k_500_rkmax_8.scf::ENE : ********** TOTAL ENERGY IN Ry =
> > -43322.30312578
> >
> > Charge distance looks like it converges in both cases. Note that
> > whilst the two calculations have the same saved name, they are in
> > completely different CASE files. To outline my procedure, I initially
> > call,
> >
> > instgen -ask
> >
> > And define the moments as ‘u u u u u u u u n n n n n n n n’ for a
> > ferromagnetic calculation and ‘u u u u d d d d n n n n n n n n’
> > for a ferrimagnetic calculation.
> >
> > Then,
> >
> > init -b -sp -numk 500 -rkmax 8.00
> >
> > runsp -ec 0.0001 -cc 0.0001 -fc 1.0 -p -i 200
> >
> > I am at a loss as to what is going on and can’t find anything in
> > the mailing list to explain this. Any help on this matter would be
> > greatly appreciated.
> >
> > Regards,
> >
> > Charlie
> > _______________________________________________
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