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 <[email protected]>:
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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