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

[Giuseppe Mattioli]

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>