[Pw_forum] Is it possible to calculate projected density of states for only one H in a chain of different atoms
paulatto at sissa.it
Wed Nov 4 13:06:31 CET 2009
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,
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
> 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.
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