[CP2K-user] [CP2K:20638] cannot use multiple Potential files

[xuan wang]

Hi,
This POTENTIAL _FILE_NAME do cannot repeat, BASIS_SET_FILE_NAME can. You
can copy potentials into one file, then for newly defined potential file
name.

Cheng <pengc10 at gmail.com>于2024年8月31日 周六20:33写道：

> Dear all,
>
> I am currently working with CP2K v2024.2 and would like to use different
> potential files for different elements. In the &DFT& section of my input
> file, I tried adding two potential file names as follows:
>    POTENTIAL_FILE_NAME  GTH_POTENTIALS
>    POTENTIAL_FILE_NAME  LnPP1_POTENTIALS
>
> However, I encountered the following error: "Keyword POTENTIAL_FILE_NAME
> in section DFT should not repeat."
>
> I would greatly appreciate any advice or suggestions on how to resolve
> this issue.
>
> Thank you in advance for your help.
> Best regards,
> Cheng
>
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