[CP2K-user] [CP2K:16965] Re: hydrogen shooting out randomly

[Krack Matthias (PSI)]

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: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Eric Ledieu <eric.ledieu.science at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Thursday, 12 May 2022 at 20:29
To: "cp2k at googlegroups.com" <cp2k 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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