density of states
Posted: Mon Dec 11, 2006 3:32 pm
Dear Administrator,
I have a question for you.
I`m working on plotting local density of states using "local" coordinates for my system.
I already wrote a Thread some time ago about this and it is on date: Fri Dec 01 2006.
As i told you, the coordinates of the ions in my local coordinates are rotated of 45 degrees respect to the ones used in the setting by VASP.
If i consider the trasformation (it is a simple rotation of 45 degrees):
x'=(1/sqrt(2))*(x+y)
y'=(1/sqrt(2))*(y-x)
z'=z
i can write:
(3x'^2-r^2)=3*(xy)-(1/2.)*(3z^2-r^2)
So for a certain ion i choose i can calculate:
dos(3x'^2-r^2)=3*dos(xy)-(1/2.)*dos(3z^2-r^2)
where the quantities dos(xy) and dos(3z^2-r^2) come out as usually from VASP in DOSCAR.
The linear combination to get the dos in the local coordinates is done by the coefficients 3 and -(1/2.).
I have a doubt:
Do i have to normalize this coefficients in some way because the wf of d levels
in VASP has a different normalizations?
Thank you in advance.
I have a question for you.
I`m working on plotting local density of states using "local" coordinates for my system.
I already wrote a Thread some time ago about this and it is on date: Fri Dec 01 2006.
As i told you, the coordinates of the ions in my local coordinates are rotated of 45 degrees respect to the ones used in the setting by VASP.
If i consider the trasformation (it is a simple rotation of 45 degrees):
x'=(1/sqrt(2))*(x+y)
y'=(1/sqrt(2))*(y-x)
z'=z
i can write:
(3x'^2-r^2)=3*(xy)-(1/2.)*(3z^2-r^2)
So for a certain ion i choose i can calculate:
dos(3x'^2-r^2)=3*dos(xy)-(1/2.)*dos(3z^2-r^2)
where the quantities dos(xy) and dos(3z^2-r^2) come out as usually from VASP in DOSCAR.
The linear combination to get the dos in the local coordinates is done by the coefficients 3 and -(1/2.).
I have a doubt:
Do i have to normalize this coefficients in some way because the wf of d levels
in VASP has a different normalizations?
Thank you in advance.