In general, you cannot, because in presence of spin-orbit coupling the spherical harmonics are not eigenstates of the atomic Hamiltonian. Therefore the code projects onto spin-angle functions (see PRB 71, 115106), which are eigenstates of total angular momentum J=L+S, and of its projections along z. As you can see from eqs. 3 and 4 of that paper, spin-angle functions of, say, j=1/2 and m_j=1/2 contains contributions from both m=0 and m=1, while the one with j=1/2,m_j=-1/2 from both m=0 and m=-1. The only spin-angle functions that have contributions from a unique spherical harmonic are the j=3/2,m_j=3/2 (only m=1 contributions), and the j=3/2,m_j=-3/2 (only m=-1).
HTH GS Dear all, I face with a problem in the pdos calculations. In the absence of spin-orbit coupling the for pdos has a form like this "X.pdos_atm#1(Y)_wfc#2(p)" in the data file one can find the Pz, Py and Px contribution. But by inclusion of SOC the I have "X.pdos_atm#1(Y)_wfc#2(p_j0.5)" and "X.pdos_atm#1(Y)_wfc#3(p_j1.5)". The first one has 2 column (2*0.5+1) and the second one has 4 column (2*1.5+1). How can I recognize the contribution from different component of P (Px, Py and Pz)? Best, -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org<mailto:Pw_forum at pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum Dr. Gabriele Sclauzero Materials Theory (D_MATL) ETH Zurich, HIT G 43.2 Wolfgang-Pauli-Str. 27 8093 Z?rich, Switzerland Phone +41 44 633 94 10 Fax +41 44 633 14 59 gabriele.sclauzero at mat.ethz.ch<mailto:gabriele.sclauzero at mat.ethz.ch> www.theory.mat.ethz.ch/people/postdocs/gsclauze<http://www.theory.mat.ethz.ch/people/postdocs/gsclauze>
