On the direction of atomic orbitals

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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joseph

On the direction of atomic orbitals

#1 Post by joseph » 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
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

#2 Post by admin » Wed May 23, 2007 12:13 pm

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.

joseph

On the direction of atomic orbitals

#3 Post by joseph » Wed May 23, 2007 2:01 pm

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?
Last edited by joseph on Wed May 23, 2007 2:01 pm, edited 1 time in total.

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