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On the direction of atomic orbitals

Posted: Sat May 19, 2007 2:31 am
by joseph
When we set the LORBIT=12, the projected occupancy
for different orbitals can be printed out as following PROCAR.
How do VASP choose the orientation of x,y, z axis
for the atomic orbitals? In the representation of VASP,
how can I interprete the orbitals in real space with the
configuration of my compound?

PROCAR file:
band 3 # energy -11.46549527 # occ. 2.00000000
ion s py pz px dxy dyz dz2 dxz dx2 tot
1 0.000 0.546 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.546
2 0.000 0.157 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.157
tot 0.000 0.703 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.703

On the direction of atomic orbitals

Posted: Wed May 23, 2007 12:13 pm
by admin
the projections are actually l,-m, ..... l,0, ..... l,+m. hence please make the linear combinations which are appropriate for the pint group of your lattice.

On the direction of atomic orbitals

Posted: Wed May 23, 2007 2:01 pm
by joseph
Hi,
Thanks for your reply. This reply one of my doubt.

Take the PROCAR for example,
ion s py pz px dxy dyz dz2 dxz dx2 tot
1 0.000 0.546 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.546


The above format clearly indicate Py for ion 1 is nonzero. Does this Px , Py, Pz only indicate some specific basis of Y(l,m)? The subscripts x,y,z of Px, Py, Pz doesn't indicate directions.

Is this true?