[QE-users] Projected DOS with Spin-Orbit Coupling

[Dr. Thomas Brumme]

Dear Asad,

about the order I'm not sure, but with SOC you cannot think of px or  
py or dxy anymore.
For more details, see e.g. this paper:

https://journals.aps.org/prb/abstract/10.1103/PhysRevB.71.115106

working through the math you'll see that every, e.g., d-state can and  
will couple to
a lot or even all other d-states... With SOC, there is nothing like px  
or py. You can
however plot the eigenfunction itself and then have a look whether it  
resembles such
a state.

Regards

Thomas


-- 
Dr. rer. nat. Thomas Brumme
Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry
Leipzig University
Phillipp-Rosenthal-Strasse 31
04103 Leipzig

Zitat von Asad Mahmood <amahmood at phys.qau.edu.pk>:

> Hi all,
> I did scf calculation (using pw.x) with flags lspinorb = .true and noncolin
> = .true.
> Then I run projwfc.x (for pdos). Following files were generated:
> 1) *pdos_atom#1(C)_wfc#1(s)*
> 2)* pdos_atom#1(C)_wfc#1(s_j0.5)*
> 3) *pdos_atom#1(C)_wfc#2(p)*
> 4)* pdos_atom#1(C)_wfc#2(p_j0.5)*
> 5) *pdos_atom#1(C)_wfc#3(p_j1.5)*
> where #4 file had 4 columns which were shown as:
>
> *# E(eV)   ldos(E)   pdos(E)_1   pdos(E)_2 *
> and #5 file had 6 columns as shown below:
>
> *# E(eV)   ldos(E)   pdos(E)_1   pdos(E)_2   pdos(E)_3   pdos(E)_4  *
>
> *Q#1: *Can someone explain what does these suffix (_1, _2, _3, etc) mean?
> Clearly , j1.5 and j0.5 are due to L+/S and L-S respectively.
> *Q#2:* How can we think of px, py and pz from these new labelled files?
>
> Regards,
> Asad Mahmood,
> Research Assistant
> Department of Physics
> Q.A.U, Islamabad,
> Pakistan