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 <[email protected]>:
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 <
[email protected]> 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 <[email protected]>:
> 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: <[email protected]>
_______________________________________________
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 [email protected]
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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: <[email protected]>
_______________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
