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

[Lucas Nicolás Lodeiro Moraga]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20181003/6e331299/attachment.html>