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

[PARVEEN N/A]

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)
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> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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