Dos of different moleculs

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des · #1 Post by **des** » Sun Sep 18, 2005 8:23 pm

Is there a way to calculate DOS of adsorpant atoms/molecules from the Surface (Substrate) ? It is not on each atom; separately dos of molecules and the surface.
Thank you
Des

#2 Post by **admin** » Wed Sep 21, 2005 3:12 pm

I am not quite sure what you mean:
-- to get the DOS of the free (not adsorbed) adsorbate, make a
calculation of that free atom/molecule and calculate the DOS
-- the same holds for the clean adsorbate
-- to get the partial DOS of the adsorbed species,
set LORBIT =11 in INCAR if the adsorbate+substrate calculation
and have a look at the respective partial local contributions
(you may have to sum them up if needed)

des · #3 Post by **des** » Wed Sep 21, 2005 8:45 pm

I want first to calculate DOS of adsorbate+substrat in the same calculation and need to see from this calculation DOS of adsorbate and DOS of substrate . So should I sum up the
respective partial local contributions of ions of the adsorbate and the substrate ?
<span class='smallblacktext'>[ Edited Wed Sep 21 2005, 10:48PM ]</span>