[CP2K-user] [CP2K:16977] Re: hydrogen shooting out randomly

[Eric Ledieu]

Thank you so much! that did the trick.

On Friday, May 13, 2022 at 12:03:40 AM UTC-5 Matthias Krack wrote:

> Hi Eric
>
>  
>
> I suggest to increase the cutoff from 150 to 300 Ry and to decrease 
> EPS_DEFAULT to 1.0E-12 and EPS_SCF to 1.0E-7. Use IOLEVEL medium and check 
> if the accuracy of the electron count at the end of the first SCF iteration 
> is at least 1.0E-7 (if it converges?). Check for warnings about close 
> contacts. You can force a check for short interatomic distances with this 
> keyword 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/PRINT/INTERATOMIC_DISTANCES.html#CHECK_INTERATOMIC_DISTANCES> 
> if your system has more than 2000 atoms. I suggest to perform an initial 
> structure relaxation using the RUN_TYPE GEO_OPT.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> Eric Ledieu <eric.ledi... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Thursday, 12 May 2022 at 20:29
> *To: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Subject: *[CP2K:16959] Re: hydrogen shooting out randomly
>
>  
>
> right, that is rather bare. I am running AIMD with the following script. 
>
> On Thursday, May 12, 2022 at 11:55:19 AM UTC-5 Marcella Iannuzzi wrote:
>
>  
>
> Dear Eric  
>
> the information you provide are not sufficient to understand what is going 
> wrong in the simulation
>
> cp2k can run MM with the amber force field
>
> Regards
>
> Marcella
>
> On Thursday, May 12, 2022 at 6:10:26 PM UTC+2 eric.ledi... at gmail.com 
> wrote:
>
> Dear CP2K community
>
>  
>
> I am seeing some odd behavior with the hydrogen on a couple of molecules. 
> I think it is something to do with periodic boundary interactions, and I 
> was wondering if there was a way to minimize initial positions. I don't 
> have classical MD parameters ready, as I am running it AIMD, but I can 
> assign GAFF values and run it a round through amber minimization I guess, 
> but I don't know if CP2K can take amber output. Any guidance would be much 
> appreciated. 
>
>  
>
> With best wishes
>
> Eric
>
>  
>
>  
>
>  
>
>  
>
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