DOS plot

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Bibek Samal
Posts: 4
Joined: Fri Nov 08, 2019 9:52 am

DOS plot

Post by Bibek Samal » 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

ebousquet
Posts: 469
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: DOS plot

Post by ebousquet » Wed Dec 04, 2019 2:55 pm

Dear Bibek,
I would first say that total and projecton inside the sphere DOS should be a bit different since the sum of what is inside the spheres miss the interstitial parts anyway.
You could use Abipy to help you to plot the DOS and projected DOS:
[/url]https://abinit.github.io/abipy/index.html[/url]
Best wishes,
Eric

PS:
I think qAgate can do the job too, to be checked.
To install qAgate:
sudo add-apt-repository ppa:piti-diablotin/abiout
sudo apt-get update
sudo apt install -y qagate

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