[CP2K-user] [CP2K:21885] Geometry optimization can't converge and output trajectory

[Krack, Matthias]

Hi Anqi

Such problems are often caused by improper atomic coordinates or cell lattice vector definitions. Check the output for small interatomic distances or other warnings.

Best,

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Anqi Qiu <anqi.qiu.ht at gmail.com>
Date: Thursday, 9 October 2025 at 09:17
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21884] Geometry optimization can't converge and output trajectory
Hi everyone,

I'm running a geometry optimization simulation of a AlFeSi cell. The simulation will not converge, and when I try to output the trajectory to see what is wrong, it will not print the trajectory. Can anyone give me some hints on what might have gone wrong?

Best,
Anqi Qiu
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