PDOS implementation

Message

Oscar_rp · #1 Post by **Oscar_rp** » Mon Jan 19, 2009 9:13 am

Dear Vasp experts and users,

I am looking for a description about how projected density of states (PDOS) is set up in the vasp code.

I could not find any explicit reference to PDOS,
could you please give the description or some references.

Many thanks
Oscar

#2 Post by **admin** » Fri Jan 23, 2009 1:04 pm

please set LORBIT appropriately (as explained in the online handbook), the the partial DOS will be written for each atom in DOSCAR (after the block of the total and integrated DOS)
the columns of the partial DOS part of the DOSCAR file give
E; 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)

Oscar_rp · #3 Post by **Oscar_rp** » Mon Jan 26, 2009 10:54 am

Dear Admin and Vasp Users,

I have not understood the description of PDOS in VASP.
I know how to make the calcualtion I mean... how to set the keywords. Maybe I am a bit disoriented, and sorry if my question looks like stupid.
I am not looking for the order of DOS printed. or how to set the input.

I wonder which is the equation, the formalism to get the value of PDOS
in VASP. I will make an exaple of what I want to do
....using a model system of one surface with one absorbate.
For example, H atom on Cu(111)

May I have a PDOS plot on a "LUMO orbital" ?
If it is possible, how? and what does this plot mean ?
PDOS = some coupling x e- density + something else.....etc ?

Many thanks.
Oscar