[QE-users] Projected DOS with Spin-Orbit Coupling ; users Digest, Vol 135, Issue 3

[Asad Mahmood]

That makes sense. Thank you so much for such a detailed reply.

On Thu, Oct 4, 2018, 2:47 AM Lucas Nicolás Lodeiro Moraga <
lucas.lodeiro at ug.uchile.cl> wrote:

> Hi, I have never done that calculation in QE, but i think i understand the
> colums, by spectroscopic sense.
> If the SOC is on, you have a total angular momenta (J), then the "s"
> orbital have only one value of J=0.5, and the "p" orbital have two, J=0.5
> and J=1.5...
> Well, the system gives you the total proyected DOS of p orbital, and the
> proyected DOS for each value of total angular momenta proyection, MJ=1.5 ;
> 0.5 ; -0.5 ; -1.5 for J=1.5 , 4 columns, and MJ= 0.5 ; -0.5 for J = 0.5, 2
> columns. The las result should be the same for "s" orbital.
>
> In other way, the 3) *pdos_atom#1(C)_wfc#2(p)* file, is the sum of all
> (both in the case) type of "p" spin-orbitals  (J=0.5 and J=1.5).
> In the case of "s" spin-orbital the sum is the same of the second column
> of 2)* pdos_atom#1(C)_wfc#1(s_j0.5)* i think.
>
>
> Regards
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