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

[Marcella Iannuzzi]

Hi,
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 
occupations. 
regards
marcella


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?
>
> &PRINT
>     &DOS ON
>       filename ./file.dos
>     &END DOS
>   &END PRINT
>
> 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.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/43cb3322-7ec1-4f24-8711-8f959f71d64en%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230303/2ad0a59d/attachment.htm>