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

[Jerry Tanoury]

Thank you Vladimir.

On Friday, November 2, 2018 at 7:24:31 AM UTC-4, Vladimir Rybkin wrote:
>
> 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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