[QE-users] [projwfc.x]

[Giovanni Cantele]

Hi,
in the presence of spin-orbit coupling, as specified here:
https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html
this is what projwfc.x does:

In the non-collinear, spin-orbit case (i.e. if there is at least one
fully relativistic pseudopotential) wavefunctions are projected
onto eigenstates of the total angular-momentum.
Projected DOS are written to file "filpdos".pdos_atm#N(X)_wfc#M(l_j),
where N = atom number , X = atom symbol, M = wfc number, l=s,p,d,f
and j is the value of the total angular momentum.
In this case the format is:
    E LDOS(E) PDOS_1(E) ... PDOS_2j+1(E)
    ...


The presence of the perturbing spin-robit potential L.S merges spatial
orbitals
with spin orbitals to produce eigenstates of the total angular momentum
eigenstates`
and mz --> Lz, ms --> Sz are no longer good quantum numbers (L.S =
(J^2-L^2-S^2)/2 and
the eigenstates of J^2 and Jz are also eigenstates of L^2 and S^2 but not
of Lz and Sz).

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.it
Phone: +39 081 676910

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


Il giorno sab 4 apr 2026 alle ore 12:34 박기명 <knppkm at naver.com> ha scritto:

> Dear users,
>
> When performing calculations using projwfc.x, results for "j" and "mj" are
> obtained.
> Are "j" and "mj" the total angular moment and the corresponding mj (j,
> j-1, ..., -j)?
> Is there a reason why the values ​​for "l" and "m" are not provided?
>
> Best regards,
> Gi Myung Park
> Yonsei University
>
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