[CP2K-user] [CP2K:16747] CP2K xTB GEOOPT error

[oandr...@gmail.com]

Dear Matthias, 

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

Best, 


Andres

El martes, 15 de marzo de 2022 a la(s) 15:54:21 UTC+1, Matthias Krack 
escribió:

> 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 <cp... at googlegroups.com> 
> *Sent:* Tuesday, March 15, 2022 12:15 PM
> *To:* cp2k <cp... 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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