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

[Asad Mahmood]

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
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