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

[Lukas Cvitkovich]

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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