PDOS of hBN
Posted: Mon Sep 02, 2024 9:01 am
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
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?
The unit cell have one B and one N atom.
If I change it to the following:
will it give me the projection of s orbital of B atom in hBN?
Any suggestion will be of great help.
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 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
%
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
%
Any suggestion will be of great help.