[CP2K-user] [CP2K:18568] Re: PDOS for different elements

[Gianluca Rengo]

Dear Huan,
To get a PDOS file for each single atom, I typically include as many &LDOS 
sections as the atoms for which I want the DOS. 
If you include the COMPONENTS keyword you will get also get  the DOS 
projected on the different m numbers for each orbital. 
Here's an example for atoms from 1 to 3:

&PDOS
        NLUMO -1
        &LDOS
          COMPONENTS
          LIST 1
        &END LDOS
        &LDOS
          COMPONENTS
          LIST 2
        &END LDOS
        &LDOS
          COMPONENTS
          LIST 3
        &END LDOS
        &LDOS
[.....]
&END PDOS

If you use LIST 1..36 as you proposed, you should get a file with the sum 
of the PDOS of atoms from 1 to 36. So you loose the information about 
single atoms.
I hope it helps. 

Regards, 
Gianluca 
Il giorno martedì 7 marzo 2023 alle 10:28:22 UTC+1 HUAN BI ha scritto:

> 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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