[CP2K-user] [CP2K:19839] Re: Generate CUBE files after AIMD run is complete?

[André Borrfors]

Hi Pulkit,

Unfortunately there is no way of generating cube files in post.
A tip is to run a short MD calculation and verify that all desired outputs 
are generated before initiating a time consuming production run.

Best,
André

On Monday 29 January 2024 at 10:21:22 UTC+1 Pulkit Joshi wrote:

> Hi users and devs,
>
> I had run an AIMD simulation a while ago but had commented out the section 
> to generate the cube files for MOs. Is there a way/trick to generate these 
> cube files without a need to rerun the calculation? I am attaching the 
> input file which I had used.
>
> Thanks
> Pulkit 

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