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DOSCAR file for LORBIT=11

Posted: Thu Nov 09, 2006 2:36 pm
by brocks
Hi....

i did spin polarized calculations and i determined the l-m projected density of states
using the flag LORBIT=11 in my INCAR file. The run is fine.
In the DOSCAR file there is written the l-m projected density of states resolved for all the ions.
If i take the dates for a single ion i have the values of l-m projected density of states
resolved for energy and angular momenta.
The energy comes in the first column and then in the following columns there are the values of l-m projected density of states.
How are the colums distributed for angular momenta?
They are like:
s_up,s_down,px_up,px_down,py_up,py_down,pz_up,pz_down,d_xy_up,dxy_down,
dyz_up,dyz_down,d_{z^2-r^2}_up,d_{z^2-r^2}_down,dxz_up,dxz_down,
d_{x^2-y^2}_up,d_{x^2-y^2}_down

or:

s_up,s_down,px_up,py_up,pz_up,px_down,py_down,pz_down,
dxy_up,d_yz_up,d_{z^2-r^2}_up,d_xz_up,d_{x^2-y^2}_up,
d_xy_{down},d_yz_{down},d_{z^2-r^2}_down,dxz_{down},d_{x^2-y^2}_down

???????????

I`m interested to the order of d states in the columns because i want to have a look to the density of states for t2g/eg states up and down.
Thank you.

G.

DOSCAR file for LORBIT=11

Posted: Tue Nov 14, 2006 3:06 pm
by admin
in DOSCAR, thr lm-decomposed states are ordered:
s, p_y, p_z, p_x, d_xy, d_yz, d_z2-r2, d_xz, d_x2-y2,
i.e. (l,-m, ..... l,0, ..... l,+m)
for spin-polarized systems, up and down DOS are written immediately after each other (i.e: s(up), s(down), p_y(up), p_y(down),....