T2g-Eg DOS from PROCAR

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simoneca · #1 Post by **simoneca** » Mon Mar 30, 2009 9:46 am

Hi,

I am interested in plotting the T2g-Eg contribution to the DOS, for some atoms in one particular structure.
I used LORBIT = 11 as written in the guide and in the 4th-handson session of the tutorial.

Of course the lm projected contribution are given for each band and each k-point, but what if I need the total lm projected DOS for a single ion? To be clearer, is there a tag to set in order to have the d(x^2-Y^2) and d(z^2) DOS for ion number #1 already summed along all bands and kpoint? I tried to write a script myself, but I am not sure on how to sum the values with the correct weight.

Thanks a lot

#2 Post by **admin** » Mon Mar 30, 2009 4:05 pm

please plot the data from DOSCAR! If you set LORBIT=11, DOSCAR does not only give you the total dos, but - following this data set, the local l,m projceted DOS for all atoms (according to their appearance in POSCAR) (NEDOS data for each atom)
the columns of this second part of DOSCAR are
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)