[ase-users] (no subject)

[c cook]

Thanks Lars,

so for a surface slab with 4 layers, if I want to estimate an overall PDOS
for the atoms in the first layer, I will have to calculate with the

energies,dos = calc.get_ados(atoms=[]  line the PDOS for each atom
separately and sum it over the atom numbers?

For this I will have to index each atom separately to be recognizable.
 But the way the example is set up  the indexing must be between 0 and
1. I am not sure, I might have misunderstood the whole thing.
Csaba




On Mon, Apr 18, 2011 at 2:04 PM, Lars Grabow <grabow at uh.edu> wrote:

> Hi Csab,
>
> yes, that can be done and here is a good example to get you started:
>
> http://gilgamesh.cheme.cmu.edu/doc/software/jacapo/2-bulk/2.3-atom-projected-dos/2.3.0-atom-projected-dos.html
>
>
> <http://gilgamesh.cheme.cmu.edu/doc/software/jacapo/2-bulk/2.3-atom-projected-dos/2.3.0-atom-projected-dos.html>
> Cheers,
> Lars
>
> On Apr 18, 2011, at 10:04 AM, c cook wrote:
>
> Hello all,
>
> I am not sure if it is the right place to ask. Can Jacapo  calculate
> surface atom projected DOS?
>
> Thanks
> Csab
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