[CP2K-user] [CP2K:18520] Re: PDOS for different elements

Moon Yue yuegrit at gmail.com
Tue Mar 7 00:00:38 UTC 2023

Dear Bi,

For  output of  the density of states of all atoms, you can find the 
exercises titled ‘Projected density of states for WO3" .
As for converting the optimized file (.xyz or .restart) into a .cif file, 
there are many software that can do that, such as OVITO, ATOMS.

Best regards,
Yue Qiang

在2023年3月7日星期二 UTC+9 03:52:53<HUAN BI> 写道:

> Dear CP2K users and developers, 
>   How can CP2K output the density of states of all atoms? I can't define 
> different atom labels in the xx.inp file, and I can't print out the density 
> of states of different atoms.
>  Can you tell me how to do.
>   In addition, how do I convert the optimized file (.xyz or .restart) into 
> a .cif file
>  Thanks in advance

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