[CP2K-user] [CP2K:14101] Print total DOS?

Marcella Iannuzzi marci... at gmail.com
Fri Oct 23 12:38:52 UTC 2020


Dear Nick,

To obtain the total DOS just use the list of eigenvalues given in any PDOS 
output file, and assign a coefficient 1 to all of them
Regards
Marcella


On Friday, October 23, 2020 at 10:32:35 AM UTC+2 Matthias Krack wrote:

> Hello Nick
>
>  
>
> The print keyword DOS 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/PRINT/DOS.html> 
> was only implemented in Jan 2020, i.e. after the release of CP2K v7.1, and 
> thus it is only available in the current CP2k development version 8.0.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From:* c... at googlegroups.com <c... at googlegroups.com> *On Behalf Of *Nicholas 
> Winner
> *Sent:* Freitag, 23. Oktober 2020 07:36
> *To:* cp2k <c... at googlegroups.com>
> *Subject:* [CP2K:14101] Print total DOS?
>
>  
>
> Hello all,
>
>  
>
> The manual indicates that force_eval/dft/print/dos can be used to print 
> the total density of states, but, when I include this section in my input 
> file, cp2k says it is unrecognized.
>
>  
>
> Any insight on how to rectify this? I can always sum up the PDOS data, but 
> it seems strange that the overall dos could not be printed by the program.
>
>  
>
> Thanks,
>
> Nick Winner
>
> -- 
>
> 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 cp... at googlegroups.com.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/d09214a9-f2b2-46cb-a031-9148a49a6a2bn%40googlegroups.com 
> <https://groups.google.com/d/msgid/cp2k/d09214a9-f2b2-46cb-a031-9148a49a6a2bn%40googlegroups.com?utm_medium=email&utm_source=footer>
> .
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20201023/4b66d26e/attachment.htm>


More information about the CP2K-user mailing list