[CP2K-user] [CP2K:14666] Re: PBE0 Pseudopotential file

[Frederick Stein]

Hi Monu,

Can you replace line 1186 by "  1  0  10  "?

Best,

Frederick

Monu Joy schrieb am Sonntag, 31. Januar 2021 um 17:46:36 UTC+1:

> Hi Frederick
>
> Thanks for the response, and please see the attached file. I wasn't able 
> to find the PBE0 Pseudopotential file in the default cp2k Pseudopotential/basis 
> set file directory (...cp2k/cp2k/data) and I can ask my system admin to 
> put the file in, but before that, I would like to make sure this file is 
> error-free. I have tried both with and without the extension (.txt) but the 
> error is the same.
>
> For the test calculation, I used this file from the local working 
> directory.
>
> Thank you so much.
>
> -Monu
> On Sunday, 31 January, 2021, 05:06:01 am GMT-5, 'Frederick Stein' via cp2k 
> <c... at googlegroups.com> wrote: 
>
>
> Hi Monu,
>
> Your pseudopotentials file seems to be self-made. Can you upload it too?
>
> Best,
>
> Frederick
>
> Monu Joy schrieb am Sonntag, 31. Januar 2021 um 01:34:04 UTC+1:
>
> Hi there
>
> How can I eliminate this error...? I was trying to do a PBE0 calculation 
> but I was getting this error.
>
> [image: Inline image]
>
> -Monu
> ======================================
> Monu Joy
> Graduate Student & Teaching Assistant
> *Functional Materials Design & X-ray Diffraction Lab (Office: CAMP 328)*
> Department of Chemistry & Biomolecular Science, Box 5814
> Clarkson University, Potsdam, NY 13699, USA
>
> E-mail: j... at clarkson.edu | Mob: +1 (315) 323-4313
>
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