Dear Dr. Sclauzero Gabriele,
Thanks in advance for your complete answer and the appropriate reference. Best, On Fri, Sep 19, 2014 at 12:25 PM, Sclauzero Gabriele < gabriele.sclauzero at mat.ethz.ch> wrote: > > 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> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Mohsen Modarresi, PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran. Phone +98-9133452131 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140920/46fdaf40/attachment.html
