[CP2K-user] [CP2K:19839] Re: Generate CUBE files after AIMD run is complete?
André Borrfors
andre.borrfors at gmail.com
Mon Jan 29 09:50:26 UTC 2024
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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