Density of State Plotting

[Nimali Rathnayake]

Hi Everyone,

I am trying to plot the DOS graphs using the .pdos file I obtained from cp2k calculation.

Can anyone please explain me how to draw the DOS plots using .pdos file. I have attached my pdos file for your reference. 

I am very grateful for your help.

Thank you.

Kind regards,

Nimali

[Patrick Gono]

Dear Nimali,

please find attached a quick Python 3 script that plots the projected density of states. Disclaimer: I can not guarantee that there are no bugs/mistakes in the code. It is probably also very inefficient. If possible, do not simply copy the script, but rather try to implement it yourself.

You can also read about plotting the PDOS in this tutorial: https://www.cp2k.org/exercises:2017_uzh_cmest:pdos

There you are advised to download the scripts from the following website: wiki.wpi.edu/deskinsgroup/Density_of_States

Alternatively, you can use this script written by Tiziano Müller: https://raw.githubusercontent.com/dev-zero/cp2k-tools/master/scripts/cp2k_pdos.py

The main idea is always to smooth out the discrete PDOS using Gaussians.

Good luck!

Yours sincerely

Patrick Gono

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[Nimali Rathnayake]

Hi Patrick,

Thank you for the advice.

I will try with this.

Kind regards,

Nimali

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Thank you,

Best Regards,

Nimali