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
