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!
