My Community

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

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.

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?