[CP2K-user] [CP2K:11912] Density of State Plotting

[Nimali Rathnayake]

Hi Patrick,

Thank you for the advice.

I will try with this.

Kind regards,

Nimali

On Thu, Jun 27, 2019 at 1:48 AM Patrick Gono <patri... at gmail.com> wrote:

> 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
>
> On Wed, 26 Jun 2019 at 08:58, Nimali Rathnayake <
> nimalira... at gmail.com> wrote:
>
>> 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
>>
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-- 
Thank you,

Best Regards,

Nimali
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