Dear QE users and developers, This issue has already been raised before, but no matter how many times I read the available info I cannot conclude what is the final answer to it. So, I kindly ask you to go back to this subject, once and for all.
In a previous post to the pw_forum ( http://www.democritos.it/pipermail/pw_forum/2011-February/019281.html) it was suggested that the several columns present in the "X.pdos_atm#1(X)_wfc#Y(d_j2.5)" file were directly related to the eigenvalues of J^2 and Jz, that is, the total angular momentum quantum number "j" and its projection "m_j" (j, m_j). So the header line could be interpreted as: # E ldos (5/2,-5/2) (5/2,-3/2) (5/2,-1/2) (5/2,+1/2) (5/2,+3/2) (5/2,+5/2) However, the in-place documentation on espresso-5.0/PP/src/atomic_wfc_nc_proj.f90 ( http://qe-forge.org/scm/viewvc.php/trunk/espresso/PP/src/atomic_wfc_nc_proj.f90?view=markup&root=q-e&pathrev=8404), suggests otherwise: ! If lspinorb=.TRUE. it makes linear combinations of eigenstates of ! the atomic total angular momenta j and j_z; otherwise, of eigenstates of ! the orbital angular momenta l, l_z and of s_z (the z-component of the spin). The "Orbital Order" entry on the INPUT_PROJWFC documentation ( http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html#id485086, by the way, there's a minor typo regarding dxy) further strengthens the "linear combination hypothesis". From where I stand, it seems to suggest that the order is actually something like: # E ldos "(5/2,+1/2)+(5/2,-1/2)" "(5/2,+1/2)-(5/2,-1/2)" "(5/2,+3/2)+(5/2,-3/2)" "(5/2,+3/2)-(5/2,-3/2)" ...the same for m_j=+-5/2... where the + and - operation between eigenstates means (loosely) "linear combinations". I hope I was clear enough while presenting the issue. Maybe, if I could read FORTRAN, I'd be able to figure it out for myself. But I can't, and that's why I'm asking for you help. I also suggest that whatever answer we come up to in this thread should be written explicitly on INPUT_PROJWFC in order to prevent this issue from surfacing again in a few months. So, for once and for all, are those the columns related to the eigenstates of J^2 and Jz or to their linear combinations? Thanks in advance! Best regards, Rodrigo Neumann -------------------------------------------------------- Rodrigo Neumann Barros Ferreira PhD Student Departamento de F?sica dos S?lidos - Instituto de F?sica Universidade Federal do Rio de Janeiro Cx.Postal 68.528 21945-972, Rio de Janeiro - RJ - BRASIL Tel: [+55] (21) 2562-7341 http://www.if.ufrj.br/~neumann/ http://tmc.if.ufrj.br/ -------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120608/4873f595/attachment.htm
