[Pw_forum] Question about plotting DOS

[Ngoc Linh Nguyen]

kajal jindal wrote:
> Hi,
>
> I am working on 3*3*3 supercell of ZnO...and I am replacing two  Zn 
> atoms by 2 Co atoms in it...Using the input file projwfc.x, I have 
> calculated the projected DOS..
> Firstly I want to know, what is clearly the difference between PDOS 
> and LDOS.???
See in: http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html
you will have definition of LDOS.

> Also, Since I have 108 atom supercell, So Corresponding to every atom 
> I have a output file containing its DOS.....So, when i want to plot 
> partial DOS for the whole system,shall I take an average of DOS over 
> all Zn atoms and all O atoms and so on????? 
I do not think taking average of PDOS (not DOS) partially over all atom 
of each species will help you learn somethings, because they are not 
correlates all each other. Anyway, if you still want to do that, you 
just do partially linear combination  each projected DOS of the same 
kind atoms.
> I am really confused that PDOS for which atom should I consider while 
> plotting PDOS for the whole system????
>
Again, you should specify what you want to do (in my opinion), for 
example,  you want to see the hybridization of Oxygen atom and Zn atom , 
you just consider only for Oxygen and for Zn that Oxygen binds to.
 
Hope this help.


Linh
> Thanks in advance,
>  
> sincerely,
> Miss Kajal
> (UTA)(University of Delhi)
> Junior Research Fellow
>
>
>
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