How to calculate the DOS of one layer of the cluster

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lanjh · #1 Post by **lanjh** » Fri Sep 22, 2006 1:29 pm

Now I want to calculate the dos of one layer of my Pt clusters for simulating the surface. Can you tell me to how to obtain it ? Is it right if I simply sum up the dos of atoms in one layer?

lahaye · #2 Post by **lahaye** » Mon Sep 25, 2006 8:23 am

I use in my INCAR file following, To get the projected DOS per
atom in DOSCAR, I use following in my INCAR file:

DOS related values
NEDOS = 1001
ISMEAR = -5
SIGMA = 0.001
RWIGS = .... (depends on your system)
LORBIT = 2

It's then, or course, important to understand the contents of DOSCAR!

Rob.

lanjh · #3 Post by **lanjh** » Mon Sep 25, 2006 9:00 am

thank you, Rob. But I don't know why do you set ISMEAR=0.0001. Is it a proper choice if I set ISMEAR=0.1 with the default NEDOS? thanks

#4 Post by **admin** » Tue Sep 26, 2006 11:49 am

I am not sure that you know what you are doing:
free clusters have
-- no periodc boundary conditions (use Gamma-point only and ISMEAR=0)
-- a discrete line spectrum, not a "DOS" , use small smearing (SIGMA=0.001 is appropriate) and plot the energy spectrum