PDOS using ypp

[Priyanka]

Dear Experts

I'm working on PDOS for a system with four types of atoms, say A4B4X8Y4. I just change the following parameter in the PDOS calculation:

Code: Select all

% PDOS_kinds
-1 |-1 | # Select atom kind range
%

as

Code: Select all

% PDOS_kinds
1 |1 | # Select atom kind range
%

for A atom and 2 for B and so on.

For individual orbital contribution I am changing

Code: Select all

% PDOS_l
-1 |-1 | # Select angular momentum l range
%

as 0,1 for s and p respectively.

Is this procedure correct or not? And unlike QE, ypp will give the summation (for all the s/p contribution for 4A atoms) as output, right? or should I do for all the atoms and do the summation? Any response would be greatly appreciated.

Thanks and Regards
Priyanka
University of Modena and Reggio Emilia
Italy.

[Davide Sangalli]

The procedure is correct.
Please notice that you need to run p2y after having computed the PDOS with the QE post-processing tool.
If the pdos database is found by p2y, it will then be converted and used by yambo/ypp.

I confirm that ypp will give only selected l values summed over m_l

Best,
D.

[Priyanka]

Dear Davide

Yes, noted. I followed the same. Thank you so much for your prompt response.

With warm regards
Priyanka
University of Modena and Reggio Emilia
Italy.