[CP2K-user] [CP2K:21476] The total force calculated by CP2K is not zero

[Jürg Hutter]

Hi

inaccurate numerics can be a source for forces not summing up to zero. However, I assume
(we don't know actually, as you don't share the forces) that the residual force is due to the
'ripple effect'. CP2K uses aequidistant grids to calculate XC energies. For such grids there is no
longer any translational invariance.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of liu dongfei <liudf1620 at gmail.com>
Sent: Monday, May 19, 2025 5:00 AM
To: cp2k
Subject: [CP2K:21474] The total force calculated by CP2K is not zero

Hi all, I’m currently simulating a pure water system with CP2K. Despite configuring appropriate convergence criteria (e.g., CUTOFF, REL_CUTOFF, and EPS_SCF), the total forces from the calculation do not converge to zero. Attached is my input configuration.
Could anyone provide insights into potential causes or recommend literature discussing this specific issue?
Thanks in advance!

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