[CP2K-user] [CP2K:21027] Total electrostatic potential of nuclei and electrons

[Jürg Hutter]

Hi

have a look at

FORCE_EVAL / DFT / PRINT / V_HARTREE_CUBE

GAPW output might not be available.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of chaizi... at gmail.com <chaiziwei2009 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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