Dear QE users and developers,<div><br></div><div>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.</div>
<div><br></div><div>In a previous post to the pw_forum (<a href="http://www.democritos.it/pipermail/pw_forum/2011-February/019281.html" target="_blank">http://www.democritos.it/pipermail/pw_forum/2011-February/019281.html</a>) 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:</div>
<div><br></div><div># 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)</div><div><br></div><div><br></div><div>However, the in-place documentation on espresso-5.0/PP/src/atomic_wfc_nc_proj.f90 (<a href="http://qe-forge.org/scm/viewvc.php/trunk/espresso/PP/src/atomic_wfc_nc_proj.f90?view=markup&root=q-e&pathrev=8404">http://qe-forge.org/scm/viewvc.php/trunk/espresso/PP/src/atomic_wfc_nc_proj.f90?view=markup&root=q-e&pathrev=8404</a>), suggests otherwise:</div>
<div><div> ! If lspinorb=.TRUE. it makes linear combinations of eigenstates of</div><div> ! the atomic total angular momenta j and j_z; otherwise, of eigenstates of</div><div> ! the orbital angular momenta l, l_z and of s_z (the z-component of the spin).</div>
</div><div><br></div><div><br></div><div><div>The "Orbital Order" entry on the INPUT_PROJWFC documentation (<a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html#id485086">http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html#id485086</a>, 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:</div>
<div><br></div><div># 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...</div></div><div>
where the + and - operation between eigenstates means (loosely) "linear combinations".</div>
<div><br></div><div><br></div><div>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.</div>
<div><br></div><div>So, for once and for all, are those the columns related to the eigenstates of J^2 and Jz or to their linear combinations? </div><div><br></div><div>Thanks in advance!</div><div><br></div><div>Best regards,</div>
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