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:
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% PDOS_kinds
-1 |-1 | # Select atom kind range
%
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% PDOS_kinds
1 |1 | # Select atom kind range
%
For individual orbital contribution I am changing
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% PDOS_l
-1 |-1 | # Select angular momentum l range
%
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.