[QE-users] spin projected DOS from SO computations

[Giovanni Cantele]

Hi,

I'm not sure you can get it from the output of projwfc.x, which indeed
should project onto atomic orbitals, using as angular moment indexes j, mj
in the case spin-orbit coupling is included. Someone else can correct me if
I'm wrong.

However, what you ask can be easily obtained running, after your nscf
calculation bands.x (regardless it is a band or density of states
calculation), setting the three variables sigma(i), i=1,3 to true. This
will produce, besides filband (useless in the case of density of states
calculation), three files filbands.i, i=1,2,3 containing for each k-point
the projection onto i-th component of spin (
https://www.quantum-espresso.org/Doc/INPUT_BANDS.html#idm24).

Giovanni
-- 

Prof. Giovanni Cantele
Dipartimento di Fisica "Ettore Pancini"
Universita' degli Studi di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at unina
Phone: +39 081 676910

Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno gio 31 lug 2025 alle ore 21:47 Ronald Cohen <
rcohen at carnegiescience.edu> ha scritto:

> It is not clear to me how to get the spin projections (x,y,z) for the
> partial density of states from QE using projwfc or from its output. Any
> help would be appreciated! Thanks,
>
> Ron
>
> ---
> Ronald Cohen
> Extreme Materials Initiative
> Earth and Planets Laboratory
> Carnegie Institution for Science
> 5241 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rcohen at carnegiescience.edu
>
>
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