[CP2K-user] [CP2K:18511] How to plot Density of Sates?

Lenard Carroll lenardcarroll27 at gmail.com
Fri Mar 3 10:52:22 UTC 2023

Hi there, I would like to know how to calculate the density of states (not 
partial density of states) for a Fe(CO)4 complex. Do I just add the 
following lines?

    &DOS ON
      filename ./file.dos
    &END DOS

And once I have the DOS file, how do I plot it?

If the input tags provided above are correct, then find attached the DOS 
file I generated. Not sure how to plot this. Is it just Energy vs 
Occupation, if so, the plot doesn't really make sense.

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