[CP2K-user] [CP2K:13833] PDOS Output from Tiziano script

Augustin Bussy august... at chem.uzh.ch
Mon Sep 7 08:50:36 UTC 2020


this is done on purpose, the individual contributions are kept separated 
for finer analysis (e.g. that's how you would get O-2p and W-5d PDOS in 
c) of 
Note that they are convoluted though. If you want the total PDOS out of 
this, you have to sum over the different levels.



On 9/4/20 6:27 PM, Dev Rana wrote:
> Hello,
> I'm trying to use Tiziano's PDOS script from the example 
> here: https://www.cp2k.org/exercises:2017_uzh_cmest:pdos?s[]=band. 
> Using the other scripts in this example seem to work fine giving 
> convoluted PDOS. However, Tiziano's script only seems to convert to 
> eV, but keeps everything in individual MOs.
> Is there a proper way of using these files?
> Best Regards,
> Dev
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Augustin Bussy
PhD Student

University of Zurich
Augustin Bussy
Department of Chemistry
Research Group Hutter
Winterthurerstrasse 190
CH-8057 Zurich

Tel: +41 44 635 4490

august... at chem.uzh.ch

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