[CP2K:1772] Re: PDOS

carlo antonio pignedoli c.pig... at gmail.com
Fri Feb 13 11:46:09 UTC 2009

Ciao Marcella,
I agree with you, PDOS for a subset of atoms would be more useful.

So I keep in my input the definition of a   KIND for each atom of interest
as you suggest.

Ciao thanks a lot


On Fri, Feb 13, 2009 at 12:41 PM, marci <marc... at pci.uzh.ch> wrote:
> Hi Carlo
> the quickest way is to define each atom for which you want the PDOS as
> a different kind, since the PDOS is given per kind.
> Implementing the PDOS per atom is of course possible, but maybe not
> very useful
> in most of the cases. I would rather go for the PDOS for a sub-set of
> atoms,
> so that one can list in  input the atoms on which  the DOS should be
> projected.
> ciao
> Marcella
> On Feb 13, 10:44 am, carlo antonio pignedoli <c.pig... at gmail.com>
> wrote:
>> Dear all,
>> in a DFT QS GPW calculation,
>> is there a quick way in  CP2K_INPUT / FORCE_EVAL / DFT / PRINT / PDOS
>> to have the PDOS for every single atom?
>> Ciao
>> Carlo
> >

More information about the CP2K-user mailing list