DOS plot
Posted: Thu Nov 28, 2019 9:56 am
Hi
I am trying to generate the DOS using prtdos 3 and HGH psedopotential but in the plot for Si when I added the the individual contributions of two Si atoms inside the unit cell (in the abinit test file for Si) I could not get the same plot as that of Total DOS. Later in the atomic plots I multiplied the the number of m-values for specific l-values e.g. multiplied 3 for l=1 like this then the plot improved as compared to total DOS but not identical. My system is a big one having 48 atoms inside the unit cell. When I followed both the techniques it gave me plots having y-axis of total DOS in the scale of 10^3 but individual atomic sums in the scale of 10^2 or less. It is not easy to compare both without numbers on the y-axis. Can anyone help me with this ? What is wrong here with the procedure or is there any other way to generate DOS plots?
Thanks
Bibek
I am trying to generate the DOS using prtdos 3 and HGH psedopotential but in the plot for Si when I added the the individual contributions of two Si atoms inside the unit cell (in the abinit test file for Si) I could not get the same plot as that of Total DOS. Later in the atomic plots I multiplied the the number of m-values for specific l-values e.g. multiplied 3 for l=1 like this then the plot improved as compared to total DOS but not identical. My system is a big one having 48 atoms inside the unit cell. When I followed both the techniques it gave me plots having y-axis of total DOS in the scale of 10^3 but individual atomic sums in the scale of 10^2 or less. It is not easy to compare both without numbers on the y-axis. Can anyone help me with this ? What is wrong here with the procedure or is there any other way to generate DOS plots?
Thanks
Bibek