What does each row in the density matrix output from a PAW calculation correspond to? (I assume s(real), s(imaginary), px(real), py(real), pz(real), px(imaginary)… but I’d like to confirm this).
Do you mean the part labeled “Augmentation waves occupancies Rhoij”, or something else?
Yes, that part.
Here is another sentence to reach the 20 character limit.
These are the elements of Eq. 52 in Computational Materials Science 42 (2008) 337–351. They are listed in order of increasing n and l, so for example, in a PAW data set with 2 “s” projectors and 2 “p” projectors, rho_ij is 8 x 8, output with columns s(1), s(2), p(1)/m=-1, p(1)/m=0, p(1)/m=+1, p(2)/m=-1, p(2)/m=0, and p(2)/m=+1. The s,p states use real spherical harmonics, not the more usual Ylm’s. The real spherical harmonics as used in Abinit are detailed in M. Blanco, M. Florez, M. Bermejo, Theochem – J. Mol. Struct. 419 (1997) 19.
Ah, I see now. Thanks very much for the explanation!