On the direction of atomic orbitals
Posted: Sat May 19, 2007 2:31 am
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
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