[QE-users] spin polarised calculation

[Pietro Bonfa']

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.
>
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