[CP2K-user] DOS calculation wrong

[Nimali Rathnayake]

Hi all,

I am trying to run density of state calculations for Na-GICs. As an initial
calculation, I started to do the DOS for pure graphite system and I used
the python script given in the CP2k web site to plot DOS graphs. However,
my DOS plot for graphite is totally different from the DOS for graphite in
literature.

Can anyone please help me with how to fix this problem.

I have attached my input, pdos, DOS plot for graphite and python script I
used to plot these DOS graphs.
[image: image.png]

-- 
Thank you,

Best Regards,

Nimali
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