PBE0 Pseudopotential file

[Monu Joy]

Hi there

How can I eliminate this error...? I was trying to do a PBE0 calculation but I was getting this error.

-Monu

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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: jo...@clarkson.edu | Mob: +1 (315) 323-4313

Web Page

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[Frederick Stein]

Hi Monu,

Your pseudopotentials file seems to be self-made. Can you upload it too?

Best,

Frederick

[Monu Joy]

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

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[Frederick Stein]

Hi Monu,

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

Best,

Frederick

[Monu Joy]

I replaced it with what you suggested but still getting the same error. Do you think that I would be able to download it from the cp2k page...?

-Monu

https://groups.google.com/d/msgid/cp2k/7bfee77b-f0da-4c7d-bd8c-604d50685e6bn%40googlegroups.com

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