CP2K xTB GEOOPT error

Andres Adolfo Ortega Guerrero

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Mar 15, 2022, 7:14:30 AM3/15/22

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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

out.out

1.xyz

slurm-37173024.out

input.inp

Krack Matthias (PSI)

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Mar 15, 2022, 10:54:21 AM3/15/22

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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

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oandr...@gmail.com

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Mar 21, 2022, 11:25:17 AM3/21/22

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Dear Matthias,

Sorry for the late reply, Thank you for your help! :D

Best,

Andres

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