[CP2K-user] [CP2K:18544] On the large temperature fluctuation of proton water clusters running AIMD

[钱洁]

Dear Mengxu Li

After reading your inputs, I think there are some parameters you should pay
attention to.
1. REGION MASSIVE # too aggressive. global may be better for equilibrium.
2. NOSE LENGTH 5 # 3 or 4 may be suitable
3. REL_CUTOFF  30 # you should test. I suggest 50 or 60.
4. BASIS_SET         DZVP-MOLOPT-SR-GTH # this is good for metals, which
may not be suitable for h2o. Please test convergence such as DZVP
,TZVP,TZV2P, etc.
Lastly, I suggest that you can consider the ORCA program for nonperiodic
systems.



                    Best wishes,


                    QJ

'Mengxu Li (Mengxu)' via cp2k <cp2k at googlegroups.com> 于2022年11月27日周日
14:54写道：

> Dear all,
>
>        I' m simulating *the AIMD of the H+(H2O)3 cluster*. I have seen
> this work, *Schran et al., J. Chem. Theory Comput., 16, 88 (2020)**. * The
> article explicitly mentioned used parameter settings when simulating AIMD
> in the article: *the **cutoff of 500Ry, TZV2P basis set, the time step
> of 0.25fs, temperature of 300K, **Nosé chain thermostat*, etc. We have
> used similar parameter settings and *simulated 25ps, but the temperature
> fluctuation range is large and there is no trend of equilibrium *.
>
>         Could you give me some advice? I would appreciate your assistance
> in my problem.
>       PS: the input and output files are attached.
>
> [image: temperature.png]
>
>
>                               Yours sincerely,
>
>
> LMX
>
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