[CP2K-user] [CP2K:18523] Re: PDOS for different elements

[HUAN BI]

Dear  marcella,
  Thanks for your answer.
  In fact, I want to output the DOS map of all individual atoms. Let's say 
I have 36 atoms in total, so I would write: LIST 1..36 Is this correct? Is 
the DOS of a single atom output in this way, or is the 36 atoms combined 
and then output into a DOS map?
 Looking forward to your reply, I think this is my last question.
 Huan BI

在2023年3月7日星期二 UTC+9 17:46:29<Marcella Iannuzzi> 写道：

> 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 
> Regards
> marcella
>
> 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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