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

[Ubaid Mohd]

For your Q#2. The general order is
  f(theta)*cos(0*phi), (f(theta)*cos(m*phi), f(theta)*sin(m*phi),m=1,l)

so
l=0: s
l=1: pz, px, py
l=2: dz2, dxz, dyz, dx2-y2, dxy

*Mohammad Ubaid*
*PhD Research Scholar*
*Department of Physics*
*Jamia Millia Islamia University*
*New Delhi - 110025*


On Wed, Oct 3, 2018 at 2:04 PM Asad Mahmood <amahmood at phys.qau.edu.pk>
wrote:

> 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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