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

[Giuseppe Mattioli]

Dear Parveen Rawal
In my opinion, you can report everything you calculate if you clearly  
explain what you do and why. At first glance it seems reasonable to  
assume that the transition state of O2 activation is at the crossing  
of the two paths.
HTH
Giuseppe

Quoting PARVEEN N/A <parveen1 at cy.iitr.ac.in>:

> 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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>> >> people and expresses its concerns about the devastating
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>> >> and economic cooperation amongst peoples
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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
>>



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>