[CP2K-user] [CP2K:19376] CUBE-files

[Vincent]

Now, that is good news!

Thank you!

Op dinsdag 17 oktober 2023 om 16:33:09 UTC+2 schreef Krack Matthias:

> Hi Vincent
>
>  
>
> If you still have the .restart and .wfn files written after the final step 
> of your GEO_OPT run, you can restart the run using these files by adding 
> the &EXT_RESTART 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/EXT_RESTART.html> section to 
> your input file (as well as SCF_GUESS 
> <https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.SCF_GUESS> 
> restart in the &SCF section if not set already) and activate the print key 
> for the cube file printing in your .inp file.
>
>  
>
> HTH
>
>  
>
> Matthias
>
>  
>
> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> Vincent <student... at gmail.com>
> *Date: *Tuesday, 17 October 2023 at 15:25
> *To: *cp2k <cp... at googlegroups.com>
> *Subject: *[CP2K:19374] CUBE-files
>
> Dear CP2K users,
>
>  
>
> I just performed a series of geometry optimizations using DFT. I want to 
> do QTAIM charge analysis (Bader) with the QTAIM code from the Henkelman 
> group. I recently learnt that these calculations require a cube file of the 
> electron densities which were calculated using my DFT calculations and they 
> could have been acquired by changing the E_DENSITY_CUBE option.
>
>  
>
> How can I get the cube files from the electron densities that I 
> calculated/will again calculate? IS it possible without redoing all the 
> DFT-calculations? I am using cp2k version 7.1. 
>
>  
>
> Greetings,
>
>  
>
> Vincent
>
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