[QE-users] spin polarised calculation

[naval singh]

thank you Pietro  for your kind response , this answer really helped me 
    On Thursday, 15 September, 2022 at 01:20:51 pm IST, Pietro Bonfa' <pietro.bonfa at unipr.it> wrote:  
 
 Dear Naval Singh,

a structural relaxation with and without magnetic order generally leads
to different final structures.

There can be many reasons for this. One of them is that the magnetic
order may break some lattice symmetries. For example, if you relax
LaFeAsO imposing the known ground state magnetic order, you obtain an
orthorhombic cell, which is not realized if you consider the
non-magnetic solution. Moreover, different magnetic states may result in
different band structures and possibly the opening of gaps.

Obviously, much more could be said, but these two reason should be
enough to show that, if the ground state magnetic order is what you're
trying to describe, relaxing the structure with spin polarization is better.

All the best,
Pietro






On 9/14/22 16:17, naval singh via users wrote:
> Dear all,
> i am new to quantum espresso and i have doubt regarding spin polarise
> calculations
> during structure relaxation do we need to specify the spin polarisation
> or we have to calculate it explicitly using scf run after getting
> relaxed geometry.
>
> _______________________________________________
> 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


Firma il tuo 5xmille all’Università di Parma, aiutaci a essere sempre più accoglienti e inclusivi verso le nostre studentesse e i nostri studenti - Indica 00308780345 nella tua denuncia dei redditi.
_______________________________________________
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  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220915/f3d85dab/attachment.html>