[CP2K-user] [CP2K:20939] About pdos

[Marcella Iannuzzi]

Hi 
Projected density of states (pDOS) is not implemented for k points
Regards
Marcella

On Friday, November 29, 2024 at 10:46:39 PM UTC+1 Lukas C wrote:

> Hi!
>
> Please append your output.
>
> Best,
> Lukas
> On 11/29/24 17:16, Lakshmi Anil wrote:
>
> *Dear Lucas,*
>
> I tried using the simpler version and added the &DOS section as well. 
> After completing the process, I was able to generate the .dos file, but the 
> .pdos file is still not being created. Could you suggest a way to resolve 
> this issue?
>
> Thank you in advance for your help!
>
> Kind regards,
> Lakshmi.
> On Friday, November 29, 2024 at 9:07:01 AM UTC-5 Lakshmi Anil wrote:
>
>> Hi,
>> Thank you for the suggestion.I didn't get any error messages. All of them 
>> were converging too. The only thing is that it's not printing the .pdos 
>> file. I will try this and will get back to you.
>>
>> Kind Regards, 
>> Lakshmi 
>>
>> On Fri, Nov 29, 2024, 8:55 AM Lukas Cvitkovich <l.cvit... at gmail.com> 
>> wrote:
>>
>>> Hi!
>>>
>>> Do you get any error message? 
>>> Does the calculation work otherwise?
>>> The input file looks fine on the first glance but maybe you want to try 
>>> with a simpler version:
>>>
>>>   &PDOS ON
>>>     NLUMO 2
>>>     ADD_LAST NUMERIC
>>>   &END PDOS
>>>
>>> Cheers,
>>> Lukas
>>> On 11/29/24 00:44, Lakshmi Anil wrote:
>>>
>>> Dear All,
>>> I have been using this software for the past few months. However, I am 
>>> now facing an issue with printing the PDOS. First, I tried it with my 
>>> system, but it did not work. Then, I tried it with a small molecule, and 
>>> the same issue occurred. Could anyone please help me identify if there is 
>>> anything wrong with the input I am providing?   
>>> Also, I am attaching the input file along with this email.
>>> Looking forward for the reply.
>>>
>>> Kind Regards,
>>> Lakshmi.
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