[DFTB-Plus-User] PDOS in two components' systems

[SN Ism]

Good afternoon,

I had the same problem.
The solution is to do it 'by hand'. The 'eigenvec.out' file contains the 
contribution to the DOS for each orbital of each atom (last column), 
eventually sorted by k points.

The best way to do it is to sum those contributions, and to write a 
band.out file for each 'fragment' by selecting atoms with their number. 
This file can then be treated with the python dos package delivered with 
dftb+.

If my explanation isn't clear enough, don't hesitate to contact me to 
discuss about this.

Best regards

S. Nénon



On 05/08/2012 10:11, R.Perez Garcia wrote:
>
> Dear all,
>
> Following the recipes by prof. Aradi, it was possible to calculate the 
> PDOS for each orbital for each atom of the system I am working: A 
> fullerene and a polymer. It gives quite a lot of information, but in 
> order to analyse the results thoughtfully this is not enough.
>
> What I would like is to be able to differentiate (somehow) if the atom 
> is in the fullerene or in the polymer and to see the PDOS confronted 
> to the total DOS, simultaneusly.
>
> Is that possible? If so, could you give me some information about it, 
> please.
>
> Thank you very much in advance.
>
> Best regards: R
>
>
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