[Pw_forum] nspin=2/Band structure

[Gabriele Sclauzero]

Dear (?)

    we would like to know your name and affiliation, if possible.

nazari at iasbs.ac.ir wrote:
> 
>  Dear All,
> 
> 
>   If a spin polarize calculation with fixed occupation is run how the band
> 
>    structure for majority and minority spin can be ploted?

Yes of course it can. You can do a nscf run after the scf calculations has converged (if 
you want to plot bands on a set of k-points different from that use for the 
self-consistency) and then use the post-processing tools bands.x and plotband.x.
You can find many tutorials on that, goggling something like 'pwscf plot bands', or simply 
have a look to some examples in the example/ directory. It shouldn't be difficult to port 
that examples to your specific system.

> 
>   In the output data there exist k points and related energies for spin up
> 
>   and spin down.  Do the band structure can be ploted from these data?

You can even do this way, if you know a little bit of scripting with bash, awk or sed, but 
it would not be convenient in my opinion, since you already have the tools do do that in 
the QE distribution...


Bests,

GS

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