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
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joseph
On the direction of atomic orbitals
Last edited by joseph on Sat May 19, 2007 2:31 am, edited 1 time in total.
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On the direction of atomic orbitals
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.
Last edited by admin on Wed May 23, 2007 12:13 pm, edited 1 time in total.
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joseph
On the direction of atomic orbitals
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?
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?
Last edited by joseph on Wed May 23, 2007 2:01 pm, edited 1 time in total.