Can CP2K print PDOS for multiple sets of atoms in one system?

Marcella Iannuzzi marci... at
Wed Jun 20 16:24:50 UTC 2018


you have to repeat the LDOS section, one for each list


On Wednesday, June 20, 2018 at 5:59:59 PM UTC+2, Jannen wrote:
> Dear CP2K users and developers, 
> I want to print the total density of state and also the PDOS of 1..100 
> atoms for my system. Can I specify multiple LIST in &LDOS section like 
> following? Or Is there any way I can do that?  
>             &LDOS
>                COMPONENTS TRUE
>                LIST  1..288
>                LIST 1..588
>             &END LDOS
> Thanks very much!
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