[CP2K-user] [CP2K:18233] Computing the total potential from electrons and nuclei

[Jürg Hutter]

Hi

you would need to add an additional constraint to the SCF procedure.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Kirill Zatrimaylov <green9t at gmail.com>
Sent: Monday, December 19, 2022 4:27 PM
To: cp2k
Subject: [CP2K:18219] Computing the total potential from electrons and nuclei

Hi everyone, I would like to ask you how can I compute the overall potential of electrons and nuclei in a system and put it in a variable? Say, if I need the total potential at a point A to remain fixed at V_A all times, I would need to apply the external potential V_ext=V_A-V_nucl(A)-V_el(A); how can I do that?

Thank you!

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