[CP2K-user] [CP2K:20937] About pdos

[Lakshmi Anil]

*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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