[QE-users] How to specify starting magnetization for different intermediate images in a single NEB input

[PARVEEN N/A]

Thank you Prof. Giuseppe Mattioli.
I have a minor question regarding constraint magnetization. Can we report
the numbers obtained from constraint magnetization calculations? Like in my
case, I am trying to find a TS for O2 activation over a surface which I am
unable to find using starting magnetization.

On Wed, Dec 28, 2022 at 5:32 PM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Dear Parveen Rawal
> It depends on the system, whose physics you only know. It seems
> possible that a triplet ground state evolves in a different singlet
> ground state through the minimum energy path represented by the two
> low-energy branches of the two paths (the triplet one on the left of
> the crossing point, the singlet one on the right of the crossing point).
> HTH
> Giuseppe
>
> Quoting PARVEEN N/A <parveen1 at cy.iitr.ac.in>:
>
> > Thank you very much Prof. Giuseppe Mattioli for your answer.
> > I have tried to calculate pathways using both spin states. Indeed, there
> is
> > a crossing between the two spin surfaces (attached picture).
> > My follow up question is how I can determine the minimum energy crossing
> > point out of these two surfaces using QE.
> >
> > On Fri, Dec 16, 2022 at 1:17 PM Giuseppe Mattioli <
> > giuseppe.mattioli at ism.cnr.it> wrote:
> >
> >>
> >> Dear Parveen Rawal
> >> AFAIK, an effective and correct way to deal with the crossing of
> >> different spin surfaces in ground state calculations is to calculate
> >> the whole path twice, using both spin states, in order to evaluate
> >> where the crossing happens. I suppose you cannot constraint
> >> magnetization for a single image, using tot_magnetization you can only
> >> fix it along the path.
> >> HTH
> >> Giuseppe
> >>
> >> Quoting PARVEEN N/A <parveen1 at cy.iitr.ac.in>:
> >>
> >> > Dear All,
> >> > I have a general question regarding NEB input. I want to study a
> system
> >> in
> >> > which there are two intermediate images with different magnetic sites.
> >> For
> >> > these sites, I wish to specify different starting magnetizations for
> >> > different NEB images. How can I mention different starting
> magnetizations
> >> > for different intermediate images in a single NEB input?
> >> >
> >> > Parveen Rawal,
> >> > Research Scholar
> >> > IIT Roorkee
> >>
> >>
> >>
> >> GIUSEPPE MATTIOLI
> >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> >> Via Salaria Km 29,300 - C.P. 10
> >> I-00015 - Monterotondo Scalo (RM)
> >> Mob (*preferred*) +39 373 7305625
> >> Tel + 39 06 90672342 - Fax +39 06 90672316
> >> E-mail: <giuseppe.mattioli at ism.cnr.it>
> >>
> >> _______________________________________________
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>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>
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