[Pw_forum] Is it possible to calculate projected density of states for only one H in a chain of different atoms

[Lorenzo Paulatto]

In data 04 novembre 2009 alle ore 12:59:03, Shaptrishi Sharma  
<sh.shapt at gmail.com> ha scritto:

> I would like to know, is it possible to calculate the projected density  
> of states for only one atom like Hydrogen or Nitrogen in a chain of of
> different atoms,

Dear Shaptrishi,
it is possible, of course, but it is not implemented. However, unless you  
have seriously limited computing power you can just compute the pdos for  
all atoms; then just don't use the ones you don't need.

> as I have tired using the coordinate of a single hydrogen I mean I gave  
> as
>
> 0.00 0.00 0.00
> coordinates of Hydrogen,
> in this case the calculation does not run .

Well, the program can only do what it's programmed to do.


best regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
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