[CP2K-user] [CP2K:17245] total force calculated with cp2k not zero

[Jürg Hutter]

Hi

I'm guessing due to lack of information:
 your accuracy settings are insufficient.

In addition, there is no strict translational invariance, see several discussions in this group.
You can hope for a total sum of the forces of about 1.e-4. However, this depends on
many settings, e.g. functional, basis set ...

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Andy <ang.dionysos.gao at gmail.com>
Sent: Monday, June 27, 2022 3:57 AM
To: cp2k
Subject: [CP2K:17230] total force calculated with cp2k not zero

I performed DFT calculations for a box of 64 water molecules under Periodic Boundary Condition using CP2K. I found that the forces on each atom do not sum up to zero, as shown in the attached figure. But the total force should be zero due to translational symmetry of the system. Any idea of what happened?

I used revPBE0 hybrid functional with TZV2P basis set.


Best,


Andy



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