Check the list archives... This has come up a few months ago. Look for an answer by José Soler, more specifically.
Marcos On Fri, Oct 14, 2011 at 10:20 AM, Yusia Rosee <[email protected]> wrote: > Dear All, > > I am quite confused about the relation about the quanbum numbers > m(=-2,-1,0,1,2) and the d orbitals ( dxy,dyz,dxz,dz2 and dx2-y2) in Siesta. > In the output file, if we print out the Mulliken populations, we can see the > populations of the orbitals of dxy,dyz,dxz,dz2 and dx2-y2. However, in the > .PDOS file, we will get the contribution of the d orbitals indicated by the > m numbers (-2, -1, 0, 1, 2). Is there a one-to-one correspondence between > (-2, -1, 0, 1, 2) and (dxy,dyz,dxz,dz2, dx2-y2)? > > Generally, each orbital of (dxy,dyz,dxz,dz2, dx2-y2) is a linear > combination of some of (-2, -1, 0, 1, 2). How is it dealt with in Siesta, > please? > > Thank you very much for you help. > > Sincerely, > Yusia >
