[CP2K-user] [CP2K:16717] CP2K xTB GEOOPT error

[Krack Matthias (PSI)]

Hi Andres

You set DO_NONBONDED to True in the &xTB section, but you do not specify any (optional) non-bonded interactions using the &NONBONDED subsection. Define such interaction(s) or set DO_NONBONDED to .FALSE., which is the default.
Moreover, I suggest to set MAX_SCF in the &SCF section to less than 250 (e.g. 30) to take better advantage of the OUTER_SCF, i.e. to enable an earlier update of the preconditioner.

HTH

Matthias

From: 'Andres Adolfo Ortega Guerrero' via cp2k <cp2k at googlegroups.com>
Sent: Tuesday, March 15, 2022 12:15 PM
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:16716] CP2K xTB GEOOPT error


Dear cp2k Group,

I have been trying to run a xTB calculation in CP2K 9.1 (Piz Daint). However, I keep getting an error , I was wondering if you could help me on this. The simulation gets stopped before the geometry optimization starts

best ,

Andres

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