Coordinates of Partial DOS
Posted: Sat Apr 27, 2013 1:29 am
Can someone help me understand what coordinates are used in projecting the l,m decomposed partial density of states? (using LORBIT = 11)
I am not sure what axes the projected p_x, p_y, p_z are oriented along. As far as I know, it should not be the lattice vectors given in the POSCAR, as these are not necessarily orthogonal.
Does VASP use the underlying cartesian system* used to describe the lattice vectors, or is there some other hidden coordinate system used?
There seems to be no mention of this in the documentation, only some of the grids are described (which all use the atomic lattice vectors for so-called "x, y, and z").
*For example, given the lattice vectors
1/2 1/2 0
0 1/2 1/2
1/2 0 1/2
The three are non-orthogonal, but they are written in an orthogonal basis.
I am not sure what axes the projected p_x, p_y, p_z are oriented along. As far as I know, it should not be the lattice vectors given in the POSCAR, as these are not necessarily orthogonal.
Does VASP use the underlying cartesian system* used to describe the lattice vectors, or is there some other hidden coordinate system used?
There seems to be no mention of this in the documentation, only some of the grids are described (which all use the atomic lattice vectors for so-called "x, y, and z").
*For example, given the lattice vectors
1/2 1/2 0
0 1/2 1/2
1/2 0 1/2
The three are non-orthogonal, but they are written in an orthogonal basis.