Total electrostatic potential of nuclei and electrons

[chaizi...@gmail.com]

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

[Jürg Hutter]

Hi

have a look at

FORCE_EVAL / DFT / PRINT / V_HARTREE_CUBE

GAPW output might not be available.

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of chaizi...@gmail.com <chaizi...@gmail.com>
Sent: Thursday, January 9, 2025 10:52 PM
To: cp2k
Subject: [CP2K:21025] Total electrostatic potential of nuclei and electrons

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[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!

Kind regards,

Ziwei

[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：

[Jürg Hutter]

Hi

What you show there are matrix elements, not potentials. V_HARTREE_CUBE prints a cube file of the total electrostatic potential,

i.e. the potential of rho(electrons) + rho(core).  For GAPW this is not available. If you want to program it yourself, see the corresponding

Routine for the density cube files.

Regards

JH

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[chaizi...@gmail.com]

Dear  Prof. Hutter,

Thank you very much for your explanation!

Kind regards,

Ziwei