[CP2K-user] [CP2K:21029] Total electrostatic potential of nuclei and electrons

[chaizi...@gmail.com]

Dear Prof. Hutter,

Many thanks! I'm sorry I might have give the non precise information in the 
question. I would like to inquire about how to calculate a grid form of 
the <a|V|b> term in the attached figures (I would like to print the .cube 
file at the end.) Many thanks in advance!
[image: 125534.png]
[image: 125901.png]
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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