[CP2K-user] [CP2K:18522] Re: PDOS for different elements

Marcella Iannuzzi marci.akira at gmail.com
Tue Mar 7 08:46:29 UTC 2023

Dear Bi,

You should use the subsection LDOS of the section PDOS, where you specify 
in LIST the index of the atom you are interested in 

On Tuesday, March 7, 2023 at 7:27:09 AM UTC+1 HUAN BI wrote:

> Dear Qiang,
>    Thank you for your answer. I have check the file you suggest. 
>     But, I expect to output the DOS of each atom rather than a class of 
> atoms. For example,
> My input file contains 5 O atoms, and I expect to output a DOS map of each 
> O atom instead of outputting a DOS map after combining 5 O atoms.
> If I want to achieve the above goals, what keywords do I need to add? I 
> tried many keywords, but none of them worked.
> Thanks in advance
> Huan BI
> 在2023年3月7日星期二 UTC+9 09:00:38<Moon Yue> 写道:
>> 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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