[CP2K-user] [CP2K:19296] Re: Generating a V_HARTREE_CUBE file in post processing

[Matt Watkins]

Simplest way (particularly if you have wfn files) is just to do single 
point calc with V_HARTREE_CUBE keyword added.
I think you should be able to generate in a REFTRAJ run too, but not sure.
You can adjust the V_HARTREE_CUBE to only print at the end of a simulation 
as well, but probably just better to add a final single point calc with 
properties you want into your run script.
Matt

On Thursday, 7 September 2023 at 14:30:07 UTC+1 SUBHASISH MALLICK wrote:

> Dear CP2K users,
>
> I hope this message finds you well.
>
> I  have a question regarding the generation of a* V_HARTREE_CUBE* file. 
> Specifically, I'm wondering if there's a way to generate this file after 
> the AIMD simulation has been completed, either by reading the output 
> information or utilizing the *REFTRAJ *module.
>
> Alternatively, would it be necessary to initiate a new simulation with the 
> V_HARTREE_CUBE option enabled in the print section to obtain this file?
>
> I greatly appreciate your assistance and insights on this matter.
>
> Warm regards,
> Subhasish
>
>
>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b3ad54eb-68f7-4fd6-8874-598e3704a53dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231003/54ba7f3a/attachment.htm>