Hi Vasilii, I guess so. I remember one of the e-mails of the list, in which Emilio talks about the calculation of PDOS in siesta. Since it is mulliken-like in nature, it would depend on the basis set as well. However, the integration over atomic spheres is what makes me a bit worried on practical aspects: how to choose the sphere radius? Although it would have the advantage of being effectively independent of the basis set, as you say, I don't see, in principle, a reasonable way of choosing the radii. Maybe there is, but I really can't think, at the moment, of any reasonable way. Any tips?
Marcos > Dear Marcos, > > It seems like a very nice idea, but doesn't PDOS depend strongly on the > basis set, as well? I still think that the most reliable choice would be > to > work directly with the total spin density. > > 2007/4/23, Marcos Verissimo Alves <[EMAIL PROTECTED]>: >> >> This question has just come to discussion on the list in the last few >> days... Using the mulliken populations would be one way of doing it. >> Another would be to use Andrei Postnikov's tools for integration of >> charge >> density over atomic spheres. Yet another way would be to calculate the >> PDOS for each atom with a small smearing, then integrate over the >> energies >> up to the Fermi level. Seems complicated but with some shell scripting, >> sed and a small fortran/c program to integrate the PDOS it can be >> accomplished without too much difficulty. >> >> Cheers, >> >> Marcos >> >> >> > Is it right if only use the value of "SPIN-UP - SPIN-DOWN" in Mulliken >> > population analysis? >> > >> >> Dear Siesta usrers, >> >> >> >> How to get the local magnetic moment of each atom in the clusters, >> >> molecules, or solids using siesta code? >> >> >> >> Best regards, >> >> C. H. Hu >> >> >> >> >> > >> > >> >> >> -- >> Dr. Marcos Verissimo Alves >> Post-Doctoral Fellow >> Condensed Matter and Statistical Physics Sector >> International Centre for Theoretical Physics >> Trieste, Italy >> >> -------- >> >> I have become so addicted to vi that I try to exit OpenOffice by typing >> :wq! >> > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
