On Gio, 21 Febbraio 2008 11:55 pm, alan chen wrote: > Dear PWSCF users, > I have two questions about atomic projected DOS. In the subroutine > projwfc.f90 there is a comment: "PDOS_m(E) = projected DOS on atomic wfc > with component m". Is this "m" the quantum number of z-component of > angular > moment L? If it is, this 'm' is labeled from 1 to 2*L-1 instead of the > standard '"-L, -L+1...L-1, L". Is there a one-to-one correspondence?
Your question was answered just yesterday in this forum.. have a look here: <http://quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions#What_is_the_order_of_Ylm_components_in_projected_DOS_.2F_projection_of_atomic_wavefunctions.3F> > Furthermore, what is the difference bwtween if "lsym" is set to .true. > and .false.? I found that the coefficients in the output files are > completely different? What does it really mean by 'symmetrize projection'? > Thank you very much. I'm not 100% sure on this, I think that the projections are forced to have the same symmetry as the system, e.g. in a simple cubic system with a lonely atom px, py and pz components have to be equal. Bye, LP -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) +39 040 3787 511 http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
