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

[Dev Rana]

Oh ok! 

Thank you Augustin!

On Monday, September 7, 2020 at 4:50:47 AM UTC-4, Augustin Bussy wrote:
>
> Hi,
>
>
> 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 
> https://www.cp2k.org/_detail/exercises:2017_uzh_cmest:wo3.jpeg?id=exercises%3A2017_uzh_cmest%3Apdos). 
> Note that they are convoluted though. If you want the total PDOS out of 
> this, you have to sum over the different levels.
>
>
> Best,
>
> Augustin
>
>
> 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
> --------------------------
>
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> Augustin Bussy
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