[CP2K-user] Generating wfn file at conclusion of MD simulation

[Vladimir Rybkin]

Dear Jerry,

I don't think restarting with WFN here is not worth an effort. WFN restart 
will save you some computational time only for the first MD step and you 
will take thousands of those.

Yours,

Vladimir

четверг, 1 ноября 2018 г., 13:42:58 UTC+1 пользователь Jerry Tanoury 
написал:
>
> Hello forum,
> I am running an initial equilibration step (NVE) for a MD NPT production 
> run.  I would like to generate a wfn file at the conclusion of the 
> equilibration so I can start the NPT run as a "restart" of the NVE.  First, 
> is that a logical way to proceed for such a set of experiments?  Second, I 
> am a little confused as how to print the wfn file ONLY after the MD 
> equilibration has completed.  I have attached the input file for the 
> equilibration step.
>
> Thank you for the help,
> Jerry    
>
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