PDOS of hBN

[Dhanjit]

Dear all,
I have been trying to calculate the PDOS of hBN monolayer, but got confused with the parameter in the input file created using

Code: Select all

ypp -s s -V all 

I wanted to know that if I want to get the s orbital projections of B atom only what should I change in the following parameters?

Code: Select all

% PDOS_atoms
-1 |-1 |                             # Select atom number range
%
% PDOS_kinds
-1 |-1 |                             # Select atom kind   range
%
% PDOS_wfcs
-1 |-1 |                             # Select projector   range
%
% PDOS_l
-1 |-1 |                             # Select angular momentum l range
%
% PDOS_j
-1.000000 |-1.000000 |               # Select angular momentum j range
%
% PDOS_m
-10 |-10 |                           # Select angular momentum m range
%

The unit cell have one B and one N atom.
If I change it to the following:

Code: Select all

% PDOS_atoms
-1 |-1 |                             # Select atom number range
%
% PDOS_kinds
1 |1 |                             # Select atom kind   range
%
% PDOS_wfcs
-1 |-1 |                             # Select projector   range
%
% PDOS_l
0 |0 |                             # Select angular momentum l range
%
% PDOS_j
-1.000000 |-1.000000 |               # Select angular momentum j range
%
% PDOS_m
-10 |-10 |                           # Select angular momentum m range
%

will it give me the projection of s orbital of B atom in hBN?
Any suggestion will be of great help.

[Daniele Varsano]

Dear Dhanjit,

yes, that'seems correct.

Best,
Daniele

[Dhanjit]

Dear Daniele,
Thank you for your swift response.