AdityaRoy-1996
commented
2 years ago I notice that this code could calculated the total contribution from p;d orbitals when considering SOC. But How can I get the bands projected onto px;py;pz;dxy;dyz;dxz;dz2;dx2-y2; orbitals when considering SOC. It's now practicable to get the bands projected onto px;py;pz;dxy;dyz;dxz;dz2;dx2-y2; orbitals without considering SOC, because the quantum number in the output of filproj is (n,l,m), which is corresponding to these px;...;dx2-y2; orbitals. But when considering SOC, the quantum number in the output of filproj is (l,j,mj), which is not corresponding to these px;...;dx2-y2; orbitals. But a combination of these px;...;dx2-y2; orbitals. As described here: https://en.wikipedia.org/wiki/Quantum_number. Now I am puzzled here...
Actually, with SOC consideration, you cannot directly project orbital contribution on electronic energies, since splitting of orbitals further into fine structure takes place. Here total angular momentum (|L-S| or |L+S| see Magnetism in Condensed matter Physics Book) is defined instead of each separately. So for your system, you have to look for t2g and eg orbitals seeing the output file of projwfc.x to understand which orbitals to consider. I have kept this code in the experimental stage at this point since I didn't have to work with SOC till now. Anyways provision is there for considering custom orbitals under study.
Sorry for the late Reply!
I notice that this code could calculated the total contribution from p;d orbitals when considering SOC. But How can I get the bands projected onto px;py;pz;dxy;dyz;dxz;dz2;dx2-y2; orbitals when considering SOC. It's now practicable to get the bands projected onto px;py;pz;dxy;dyz;dxz;dz2;dx2-y2; orbitals without considering SOC, because the quantum number in the output of filproj is (n,l,m), which is corresponding to these px;...;dx2-y2; orbitals. But when considering SOC, the quantum number in the output of filproj is (l,j,mj), which is not corresponding to these px;...;dx2-y2; orbitals. But a combination of these px;...;dx2-y2; orbitals. As described here: https://en.wikipedia.org/wiki/Quantum_number. Now I am puzzled here...