[Pw_forum] PDOS on different Oxygen atoms

[Gabriele Sclauzero]

Huolin Xin wrote:
> Hi all,
> 
> I have a layered structure ...,AO,AO,BO,BO,.... Does projwfc.x gives
> seperate PDOS for the Oxygen in AO layers and BO layers automatically?

projwfc.x gives you separate PDOS for each atom in your system, numbering the 
corresponding files according to the order which is shown in the list of atoms at the 
beginning of the output of the preceding pw.x calculation.
After identifying the number of the atom(s) of interest (e.g. by looking at the 
coordinates reported in the list), you can easily match the file containing the PDOS of 
that atom.
I think it is more difficult to explain than to try it directly. Simply run projwfc.x and 
I think you will see clearly (also give a look at Doc/INPUT_PROJWFC.txt, if you haven't 
already).

HTH

GS


> 
> H. Xin
> Cornell University
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