[CP2K-user] [CP2K:18512] Re: How to plot Density of Sates?

Marcella Iannuzzi marci.akira at gmail.com
Fri Mar 3 10:57:24 UTC 2023

The usual practice is to apply a convolution to obtain a smooth curve 
representing the DOS.
But the result of a DOS calculation is exactly a list of energies and 

On Friday, March 3, 2023 at 11:52:22 AM UTC+1 Lenard Carroll wrote:

> 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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