[CP2K-user] [CP2K:21031] Total electrostatic potential of nuclei and electrons

[chaizi...@gmail.com]

Dear Prof. Hutter,

I would like to ask if there are any ways to correctly print out the 
Hartree potential (contributed by ions and electrons) in the GAPW scheme, 
by modifing the codes?

Many thanks!

Kind regards,
Ziwei

在2025年1月10日星期五 UTC+1 10:54:23<Jürg Hutter> 写道：

> Hi
>
> have a look at
>
> FORCE_EVAL / DFT / PRINT / V_HARTREE_CUBE
>
> GAPW output might not be available.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> chaizi... at gmail.com <chaizi... at gmail.com>
> Sent: Thursday, January 9, 2025 10:52 PM
> To: cp2k
> Subject: [CP2K:21025] Total electrostatic potential of nuclei and electrons
>
> Hello CP2K developers and users,
>
> I would like to inquire about the possibility of representing the total 
> electrostatic potential of nuclei and electrons on a grid (for output as a 
> cube file), in both the GAPW and GPW cases. Specifically, is there a 
> convenient way to collocate the contribution of the nuclear potential, as 
> represented in the core Hamiltonian, onto the grid?
>
> Thank you in advance for your assistance.
>
> Kind regards,
> Ziwei
>
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